----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:22:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.879891519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322263809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): *1 S 0.98517033353727 0.25000000000000 0.09576381611824 32.065 2 S 0.01482966646273 0.75000000000000 0.90423618388176 32.065 3 S 0.48517033353727 0.25000000000000 0.40423618388176 32.065 4 S 0.51482966646273 0.75000000000000 0.59576381611824 32.065 *5 S 0.11863301148264 0.25000000000000 0.57233892971089 32.065 6 S 0.88136698851736 0.75000000000000 0.42766107028911 32.065 7 S 0.61863301148264 0.25000000000000 0.92766107028911 32.065 *8 S 0.18459770123688 0.75000000000000 0.27567853337060 32.065 9 S 0.31540229876312 0.25000000000000 0.77567853337060 32.065 10 S 0.68459770123688 0.75000000000000 0.22432146662940 32.065 11 S 0.81540229876312 0.25000000000000 0.72432146662940 32.065 12 S 0.38136698851736 0.75000000000000 0.07233892971089 32.065 *13 Cd 0.12212778095900 0.75000000000000 0.13148428345148 112.411 14 Cd 0.62212778095900 0.75000000000000 0.36851571654852 112.411 15 Cd 0.87787221904100 0.25000000000000 0.86851571654852 112.411 16 Cd 0.37787221904100 0.25000000000000 0.63148428345148 112.411 *17 Ba 0.76313603685020 0.25000000000000 0.54171985594454 137.327 18 Ba 0.73686396314980 0.75000000000000 0.04171985594454 137.327 19 Ba 0.26313603685020 0.25000000000000 0.95828014405546 137.327 20 Ba 0.23686396314980 0.75000000000000 0.45828014405546 137.327 *21 Ba 0.42134960498298 0.25000000000000 0.21481565438994 137.327 22 Ba 0.57865039501702 0.75000000000000 0.78518434561006 137.327 23 Ba 0.92134960498298 0.25000000000000 0.28518434561006 137.327 24 Ba 0.07865039501702 0.75000000000000 0.71481565438994 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.879891519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322263809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): *1 S 0.98517033353727 0.25000000000000 0.09576381611824 32.065 > 1 2 S 0.01482966646273 0.75000000000000 0.90423618388176 32.065 > 2 3 S 0.48517033353727 0.25000000000000 0.40423618388176 32.065 > 3 4 S 0.51482966646273 0.75000000000000 0.59576381611824 32.065 > 4 *5 S 0.11863301148264 0.25000000000000 0.57233892971089 32.065 > 5 6 S 0.88136698851736 0.75000000000000 0.42766107028911 32.065 > 6 7 S 0.61863301148264 0.25000000000000 0.92766107028911 32.065 > 7 *8 S 0.18459770123688 0.75000000000000 0.27567853337060 32.065 > 8 9 S 0.31540229876312 0.25000000000000 0.77567853337060 32.065 > 9 10 S 0.68459770123688 0.75000000000000 0.22432146662940 32.065 > 10 11 S 0.81540229876312 0.25000000000000 0.72432146662940 32.065 > 11 12 S 0.38136698851736 0.75000000000000 0.07233892971089 32.065 > 12 *13 Cd 0.12212778095900 0.75000000000000 0.13148428345148 112.411 > 13 14 Cd 0.62212778095900 0.75000000000000 0.36851571654852 112.411 > 14 15 Cd 0.87787221904100 0.25000000000000 0.86851571654852 112.411 > 15 16 Cd 0.37787221904100 0.25000000000000 0.63148428345148 112.411 > 16 *17 Ba 0.76313603685020 0.25000000000000 0.54171985594454 137.327 > 17 18 Ba 0.73686396314980 0.75000000000000 0.04171985594454 137.327 > 18 19 Ba 0.26313603685020 0.25000000000000 0.95828014405546 137.327 > 19 20 Ba 0.23686396314980 0.75000000000000 0.45828014405546 137.327 > 20 *21 Ba 0.42134960498298 0.25000000000000 0.21481565438994 137.327 > 21 22 Ba 0.57865039501702 0.75000000000000 0.78518434561006 137.327 > 22 23 Ba 0.92134960498298 0.25000000000000 0.28518434561006 137.327 > 23 24 Ba 0.07865039501702 0.75000000000000 0.71481565438994 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.759783039999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.966791429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): *1 S 0.49258516676863 0.08333333333333 0.09576381611824 32.065 > 1 2 S 0.99258516676863 0.08333333333333 0.09576381611824 32.065 > 1 3 S 0.49258516676863 0.41666666666667 0.09576381611824 32.065 > 1 4 S 0.99258516676863 0.41666666666667 0.09576381611824 32.065 > 1 5 S 0.49258516676863 0.75000000000000 0.09576381611824 32.065 > 1 6 S 0.99258516676863 0.75000000000000 0.09576381611824 32.065 > 1 7 S 0.00741483323137 0.25000000000000 0.90423618388176 32.065 > 2 8 S 0.50741483323137 0.25000000000000 0.90423618388176 32.065 > 2 9 S 0.00741483323137 0.58333333333333 0.90423618388176 32.065 > 2 10 S 0.50741483323137 0.58333333333333 0.90423618388176 32.065 > 2 11 S 0.00741483323137 0.91666666666667 0.90423618388176 32.065 > 2 12 S 0.50741483323137 0.91666666666667 0.90423618388176 32.065 > 2 13 S 0.24258516676863 0.08333333333333 0.40423618388176 32.065 > 3 14 S 0.74258516676863 0.08333333333333 0.40423618388176 32.065 > 3 15 S 0.24258516676863 0.41666666666667 0.40423618388176 32.065 > 3 16 S 0.74258516676863 0.41666666666667 0.40423618388176 32.065 > 3 17 S 0.24258516676863 0.75000000000000 0.40423618388176 32.065 > 3 18 S 0.74258516676863 0.75000000000000 0.40423618388176 32.065 > 3 19 S 0.25741483323137 0.25000000000000 0.59576381611824 32.065 > 4 20 S 0.75741483323137 0.25000000000000 0.59576381611824 32.065 > 4 21 S 0.25741483323137 0.58333333333333 0.59576381611824 32.065 > 4 22 S 0.75741483323137 0.58333333333333 0.59576381611824 32.065 > 4 23 S 0.25741483323137 0.91666666666667 0.59576381611824 32.065 > 4 24 S 0.75741483323137 0.91666666666667 0.59576381611824 32.065 > 4 *25 S 0.05931650574132 0.08333333333333 0.57233892971089 32.065 > 5 26 S 0.55931650574132 0.08333333333333 0.57233892971089 32.065 > 5 27 S 0.05931650574132 0.41666666666667 0.57233892971089 32.065 > 5 28 S 0.55931650574132 0.41666666666667 0.57233892971089 32.065 > 5 29 S 0.05931650574132 0.75000000000000 0.57233892971089 32.065 > 5 30 S 0.55931650574132 0.75000000000000 0.57233892971089 32.065 > 5 31 S 0.44068349425868 0.25000000000000 0.42766107028911 32.065 > 6 32 S 0.94068349425868 0.25000000000000 0.42766107028911 32.065 > 6 33 S 0.44068349425868 0.58333333333333 0.42766107028911 32.065 > 6 34 S 0.94068349425868 0.58333333333333 0.42766107028911 32.065 > 6 35 S 0.44068349425868 0.91666666666667 0.42766107028911 32.065 > 6 36 S 0.94068349425868 0.91666666666667 0.42766107028911 32.065 > 6 37 S 0.30931650574132 0.08333333333333 0.92766107028911 32.065 > 7 38 S 0.80931650574132 0.08333333333333 0.92766107028911 32.065 > 7 39 S 0.30931650574132 0.41666666666667 0.92766107028911 32.065 > 7 40 S 0.80931650574132 0.41666666666667 0.92766107028911 32.065 > 7 41 S 0.30931650574132 0.75000000000000 0.92766107028911 32.065 > 7 42 S 0.80931650574132 0.75000000000000 0.92766107028911 32.065 > 7 *43 S 0.09229885061844 0.25000000000000 0.27567853337060 32.065 > 8 44 S 0.59229885061844 0.25000000000000 0.27567853337060 32.065 > 8 45 S 0.09229885061844 0.58333333333333 0.27567853337060 32.065 > 8 46 S 0.59229885061844 0.58333333333333 0.27567853337060 32.065 > 8 47 S 0.09229885061844 0.91666666666667 0.27567853337060 32.065 > 8 48 S 0.59229885061844 0.91666666666667 0.27567853337060 32.065 > 8 49 S 0.15770114938156 0.08333333333333 0.77567853337060 32.065 > 9 50 S 0.65770114938156 0.08333333333333 0.77567853337060 32.065 > 9 51 S 0.15770114938156 0.41666666666667 0.77567853337060 32.065 > 9 52 S 0.65770114938156 0.41666666666667 0.77567853337060 32.065 > 9 53 S 0.15770114938156 0.75000000000000 0.77567853337060 32.065 > 9 54 S 0.65770114938156 0.75000000000000 0.77567853337060 32.065 > 9 55 S 0.34229885061844 0.25000000000000 0.22432146662940 32.065 > 10 56 S 0.84229885061844 0.25000000000000 0.22432146662940 32.065 > 10 57 S 0.34229885061844 0.58333333333333 0.22432146662940 32.065 > 10 58 S 0.84229885061844 0.58333333333333 0.22432146662940 32.065 > 10 59 S 0.34229885061844 0.91666666666667 0.22432146662940 32.065 > 10 60 S 0.84229885061844 0.91666666666667 0.22432146662940 32.065 > 10 61 S 0.40770114938156 0.08333333333333 0.72432146662940 32.065 > 11 62 S 0.90770114938156 0.08333333333333 0.72432146662940 32.065 > 11 63 S 0.40770114938156 0.41666666666667 0.72432146662940 32.065 > 11 64 S 0.90770114938156 0.41666666666667 0.72432146662940 32.065 > 11 65 S 0.40770114938156 0.75000000000000 0.72432146662940 32.065 > 11 66 S 0.90770114938156 0.75000000000000 0.72432146662940 32.065 > 11 67 S 0.19068349425868 0.25000000000000 0.07233892971089 32.065 > 12 68 S 0.69068349425868 0.25000000000000 0.07233892971089 32.065 > 12 69 S 0.19068349425868 0.58333333333333 0.07233892971089 32.065 > 12 70 S 0.69068349425868 0.58333333333333 0.07233892971089 32.065 > 12 71 S 0.19068349425868 0.91666666666667 0.07233892971089 32.065 > 12 72 S 0.69068349425868 0.91666666666667 0.07233892971089 32.065 > 12 *73 Cd 0.06106389047950 0.25000000000000 0.13148428345148 112.411 > 13 74 Cd 0.56106389047950 0.25000000000000 0.13148428345148 112.411 > 13 75 Cd 0.06106389047950 0.58333333333333 0.13148428345148 112.411 > 13 76 Cd 0.56106389047950 0.58333333333333 0.13148428345148 112.411 > 13 77 Cd 0.06106389047950 0.91666666666667 0.13148428345148 112.411 > 13 78 Cd 0.56106389047950 0.91666666666667 0.13148428345148 112.411 > 13 79 Cd 0.31106389047950 0.25000000000000 0.36851571654852 112.411 > 14 80 Cd 0.81106389047950 0.25000000000000 0.36851571654852 112.411 > 14 81 Cd 0.31106389047950 0.58333333333333 0.36851571654852 112.411 > 14 82 Cd 0.81106389047950 0.58333333333333 0.36851571654852 112.411 > 14 83 Cd 0.31106389047950 0.91666666666667 0.36851571654852 112.411 > 14 84 Cd 0.81106389047950 0.91666666666667 0.36851571654852 112.411 > 14 85 Cd 0.43893610952050 0.08333333333333 0.86851571654852 112.411 > 15 86 Cd 0.93893610952050 0.08333333333333 0.86851571654852 112.411 > 15 87 Cd 0.43893610952050 0.41666666666667 0.86851571654852 112.411 > 15 88 Cd 0.93893610952050 0.41666666666667 0.86851571654852 112.411 > 15 89 Cd 0.43893610952050 0.75000000000000 0.86851571654852 112.411 > 15 90 Cd 0.93893610952050 0.75000000000000 0.86851571654852 112.411 > 15 91 Cd 0.18893610952050 0.08333333333333 0.63148428345148 112.411 > 16 92 Cd 0.68893610952050 0.08333333333333 0.63148428345148 112.411 > 16 93 Cd 0.18893610952050 0.41666666666667 0.63148428345148 112.411 > 16 94 Cd 0.68893610952050 0.41666666666667 0.63148428345148 112.411 > 16 95 Cd 0.18893610952050 0.75000000000000 0.63148428345148 112.411 > 16 96 Cd 0.68893610952050 0.75000000000000 0.63148428345148 112.411 > 16 *97 Ba 0.38156801842510 0.08333333333333 0.54171985594454 137.327 > 17 98 Ba 0.88156801842510 0.08333333333333 0.54171985594454 137.327 > 17 99 Ba 0.38156801842510 0.41666666666667 0.54171985594454 137.327 > 17 100 Ba 0.88156801842510 0.41666666666667 0.54171985594454 137.327 > 17 101 Ba 0.38156801842510 0.75000000000000 0.54171985594454 137.327 > 17 102 Ba 0.88156801842510 0.75000000000000 0.54171985594454 137.327 > 17 103 Ba 0.36843198157490 0.25000000000000 0.04171985594454 137.327 > 18 104 Ba 0.86843198157490 0.25000000000000 0.04171985594454 137.327 > 18 105 Ba 0.36843198157490 0.58333333333333 0.04171985594454 137.327 > 18 106 Ba 0.86843198157490 0.58333333333333 0.04171985594454 137.327 > 18 107 Ba 0.36843198157490 0.91666666666667 0.04171985594454 137.327 > 18 108 Ba 0.86843198157490 0.91666666666667 0.04171985594454 137.327 > 18 109 Ba 0.13156801842510 0.08333333333333 0.95828014405546 137.327 > 19 110 Ba 0.63156801842510 0.08333333333333 0.95828014405546 137.327 > 19 111 Ba 0.13156801842510 0.41666666666667 0.95828014405546 137.327 > 19 112 Ba 0.63156801842510 0.41666666666667 0.95828014405546 137.327 > 19 113 Ba 0.13156801842510 0.75000000000000 0.95828014405546 137.327 > 19 114 Ba 0.63156801842510 0.75000000000000 0.95828014405546 137.327 > 19 115 Ba 0.11843198157490 0.25000000000000 0.45828014405546 137.327 > 20 116 Ba 0.61843198157490 0.25000000000000 0.45828014405546 137.327 > 20 117 Ba 0.11843198157490 0.58333333333333 0.45828014405546 137.327 > 20 118 Ba 0.61843198157490 0.58333333333333 0.45828014405546 137.327 > 20 119 Ba 0.11843198157490 0.91666666666667 0.45828014405546 137.327 > 20 120 Ba 0.61843198157490 0.91666666666667 0.45828014405546 137.327 > 20 *121 Ba 0.21067480249149 0.08333333333333 0.21481565438994 137.327 > 21 122 Ba 0.71067480249149 0.08333333333333 0.21481565438994 137.327 > 21 123 Ba 0.21067480249149 0.41666666666667 0.21481565438994 137.327 > 21 124 Ba 0.71067480249149 0.41666666666667 0.21481565438994 137.327 > 21 125 Ba 0.21067480249149 0.75000000000000 0.21481565438994 137.327 > 21 126 Ba 0.71067480249149 0.75000000000000 0.21481565438994 137.327 > 21 127 Ba 0.28932519750851 0.25000000000000 0.78518434561006 137.327 > 22 128 Ba 0.78932519750851 0.25000000000000 0.78518434561006 137.327 > 22 129 Ba 0.28932519750851 0.58333333333333 0.78518434561006 137.327 > 22 130 Ba 0.78932519750851 0.58333333333333 0.78518434561006 137.327 > 22 131 Ba 0.28932519750851 0.91666666666667 0.78518434561006 137.327 > 22 132 Ba 0.78932519750851 0.91666666666667 0.78518434561006 137.327 > 22 133 Ba 0.46067480249149 0.08333333333333 0.28518434561006 137.327 > 23 134 Ba 0.96067480249149 0.08333333333333 0.28518434561006 137.327 > 23 135 Ba 0.46067480249149 0.41666666666667 0.28518434561006 137.327 > 23 136 Ba 0.96067480249149 0.41666666666667 0.28518434561006 137.327 > 23 137 Ba 0.46067480249149 0.75000000000000 0.28518434561006 137.327 > 23 138 Ba 0.96067480249149 0.75000000000000 0.28518434561006 137.327 > 23 139 Ba 0.03932519750851 0.25000000000000 0.71481565438994 137.327 > 24 140 Ba 0.53932519750851 0.25000000000000 0.71481565438994 137.327 > 24 141 Ba 0.03932519750851 0.58333333333333 0.71481565438994 137.327 > 24 142 Ba 0.53932519750851 0.58333333333333 0.71481565438994 137.327 > 24 143 Ba 0.03932519750851 0.91666666666667 0.71481565438994 137.327 > 24 144 Ba 0.53932519750851 0.91666666666667 0.71481565438994 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7791948 0.0000000 0.0000000 0.0000000 6.0410511 0.0000000 0.0000000 0.0000000 5.8236388 -------------------------- Born effective charges -------------------------- 1 S -2.1858976 0.0000000 -0.1546157 0.0000000 -3.0605058 0.0000000 -0.1315205 0.0000000 -2.0268906 2 S -2.1858976 0.0000000 -0.1546157 0.0000000 -3.0605058 0.0000000 -0.1315205 0.0000000 -2.0268906 3 S -2.1858976 0.0000000 0.1546157 0.0000000 -3.0605058 0.0000000 0.1315205 0.0000000 -2.0268906 4 S -2.1858976 0.0000000 0.1546157 0.0000000 -3.0605058 0.0000000 0.1315205 0.0000000 -2.0268906 5 S -2.6355475 0.0000000 -0.0559982 0.0000000 -2.2102683 0.0000000 -0.0457249 0.0000000 -2.4065707 6 S -2.6355475 0.0000000 -0.0559982 0.0000000 -2.2102683 0.0000000 -0.0457249 0.0000000 -2.4065707 7 S -2.6355475 0.0000000 0.0559982 0.0000000 -2.2102683 0.0000000 0.0457249 0.0000000 -2.4065707 8 S -2.3988856 0.0000000 0.0350128 0.0000000 -2.3089865 0.0000000 -0.0741559 0.0000000 -2.6903684 9 S -2.3988856 0.0000000 -0.0350128 0.0000000 -2.3089865 0.0000000 0.0741559 0.0000000 -2.6903684 10 S -2.3988856 0.0000000 -0.0350128 0.0000000 -2.3089865 0.0000000 0.0741559 0.0000000 -2.6903684 11 S -2.3988856 0.0000000 0.0350128 0.0000000 -2.3089865 0.0000000 -0.0741559 0.0000000 -2.6903684 12 S -2.6355475 0.0000000 0.0559982 0.0000000 -2.2102683 0.0000000 0.0457249 0.0000000 -2.4065707 13 Cd 1.7786325 0.0000000 -0.0028115 0.0000000 2.2579934 0.0000000 -0.0309187 0.0000000 1.8678769 14 Cd 1.7786325 0.0000000 0.0028115 0.0000000 2.2579934 0.0000000 0.0309187 0.0000000 1.8678769 15 Cd 1.7786325 0.0000000 -0.0028115 0.0000000 2.2579934 0.0000000 -0.0309187 0.0000000 1.8678769 16 Cd 1.7786325 0.0000000 0.0028115 0.0000000 2.2579934 0.0000000 0.0309187 0.0000000 1.8678769 17 Ba 2.8817981 0.0000000 -0.0290718 0.0000000 2.4010792 0.0000000 -0.1419092 0.0000000 2.9761030 18 Ba 2.8817981 0.0000000 0.0290718 0.0000000 2.4010792 0.0000000 0.1419092 0.0000000 2.9761030 19 Ba 2.8817981 0.0000000 0.0290718 0.0000000 2.4010792 0.0000000 0.1419092 0.0000000 2.9761030 20 Ba 2.8817981 0.0000000 -0.0290718 0.0000000 2.4010792 0.0000000 -0.1419092 0.0000000 2.9761030 21 Ba 2.5599001 0.0000000 0.3094657 0.0000000 2.9206880 0.0000000 0.4233307 0.0000000 2.2798499 22 Ba 2.5599001 0.0000000 0.3094657 0.0000000 2.9206880 0.0000000 0.4233307 0.0000000 2.2798499 23 Ba 2.5599001 0.0000000 -0.3094657 0.0000000 2.9206880 0.0000000 -0.4233307 0.0000000 2.2798499 24 Ba 2.5599001 0.0000000 -0.3094657 0.0000000 2.9206880 0.0000000 -0.4233307 0.0000000 2.2798499 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.839 Solver_block: 200 / 400 - Time: 0.785 Solver_block: 300 / 400 - Time: 0.756 Solver_block: 400 / 400 - Time: 0.785 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.242 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), 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 04:22:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:22:44]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.879891519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322263809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): 1 S 0.98517033353727 0.25000000000000 0.09576381611824 32.065 2 S 0.01482966646273 0.75000000000000 0.90423618388176 32.065 3 S 0.48517033353727 0.25000000000000 0.40423618388176 32.065 4 S 0.51482966646273 0.75000000000000 0.59576381611824 32.065 5 S 0.11863301148264 0.25000000000000 0.57233892971089 32.065 6 S 0.88136698851736 0.75000000000000 0.42766107028911 32.065 7 S 0.61863301148264 0.25000000000000 0.92766107028911 32.065 8 S 0.18459770123688 0.75000000000000 0.27567853337060 32.065 9 S 0.31540229876312 0.25000000000000 0.77567853337060 32.065 10 S 0.68459770123688 0.75000000000000 0.22432146662940 32.065 11 S 0.81540229876312 0.25000000000000 0.72432146662940 32.065 12 S 0.38136698851736 0.75000000000000 0.07233892971089 32.065 13 Cd 0.12212778095900 0.75000000000000 0.13148428345148 112.411 14 Cd 0.62212778095900 0.75000000000000 0.36851571654852 112.411 15 Cd 0.87787221904100 0.25000000000000 0.86851571654852 112.411 16 Cd 0.37787221904100 0.25000000000000 0.63148428345148 112.411 17 Ba 0.76313603685020 0.25000000000000 0.54171985594454 137.327 18 Ba 0.73686396314980 0.75000000000000 0.04171985594454 137.327 19 Ba 0.26313603685020 0.25000000000000 0.95828014405546 137.327 20 Ba 0.23686396314980 0.75000000000000 0.45828014405546 137.327 21 Ba 0.42134960498298 0.25000000000000 0.21481565438994 137.327 22 Ba 0.57865039501702 0.75000000000000 0.78518434561006 137.327 23 Ba 0.92134960498298 0.25000000000000 0.28518434561006 137.327 24 Ba 0.07865039501702 0.75000000000000 0.71481565438994 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.759783039999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.966791429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): 1 S 0.49258516676863 0.08333333333333 0.09576381611824 32.065 > 1 2 S 0.99258516676863 0.08333333333333 0.09576381611824 32.065 > 1 3 S 0.49258516676863 0.41666666666667 0.09576381611824 32.065 > 1 4 S 0.99258516676863 0.41666666666667 0.09576381611824 32.065 > 1 5 S 0.49258516676863 0.75000000000000 0.09576381611824 32.065 > 1 6 S 0.99258516676863 0.75000000000000 0.09576381611824 32.065 > 1 7 S 0.00741483323137 0.25000000000000 0.90423618388176 32.065 > 7 8 S 0.50741483323137 0.25000000000000 0.90423618388176 32.065 > 7 9 S 0.00741483323137 0.58333333333333 0.90423618388176 32.065 > 7 10 S 0.50741483323137 0.58333333333333 0.90423618388176 32.065 > 7 11 S 0.00741483323137 0.91666666666667 0.90423618388176 32.065 > 7 12 S 0.50741483323137 0.91666666666667 0.90423618388176 32.065 > 7 13 S 0.24258516676863 0.08333333333333 0.40423618388176 32.065 > 13 14 S 0.74258516676863 0.08333333333333 0.40423618388176 32.065 > 13 15 S 0.24258516676863 0.41666666666667 0.40423618388176 32.065 > 13 16 S 0.74258516676863 0.41666666666667 0.40423618388176 32.065 > 13 17 S 0.24258516676863 0.75000000000000 0.40423618388176 32.065 > 13 18 S 0.74258516676863 0.75000000000000 0.40423618388176 32.065 > 13 19 S 0.25741483323137 0.25000000000000 0.59576381611824 32.065 > 19 20 S 0.75741483323137 0.25000000000000 0.59576381611824 32.065 > 19 21 S 0.25741483323137 0.58333333333333 0.59576381611824 32.065 > 19 22 S 0.75741483323137 0.58333333333333 0.59576381611824 32.065 > 19 23 S 0.25741483323137 0.91666666666667 0.59576381611824 32.065 > 19 24 S 0.75741483323137 0.91666666666667 0.59576381611824 32.065 > 19 25 S 0.05931650574132 0.08333333333333 0.57233892971089 32.065 > 25 26 S 0.55931650574132 0.08333333333333 0.57233892971089 32.065 > 25 27 S 0.05931650574132 0.41666666666667 0.57233892971089 32.065 > 25 28 S 0.55931650574132 0.41666666666667 0.57233892971089 32.065 > 25 29 S 0.05931650574132 0.75000000000000 0.57233892971089 32.065 > 25 30 S 0.55931650574132 0.75000000000000 0.57233892971089 32.065 > 25 31 S 0.44068349425868 0.25000000000000 0.42766107028911 32.065 > 31 32 S 0.94068349425868 0.25000000000000 0.42766107028911 32.065 > 31 33 S 0.44068349425868 0.58333333333333 0.42766107028911 32.065 > 31 34 S 0.94068349425868 0.58333333333333 0.42766107028911 32.065 > 31 35 S 0.44068349425868 0.91666666666667 0.42766107028911 32.065 > 31 36 S 0.94068349425868 0.91666666666667 0.42766107028911 32.065 > 31 37 S 0.30931650574132 0.08333333333333 0.92766107028911 32.065 > 37 38 S 0.80931650574132 0.08333333333333 0.92766107028911 32.065 > 37 39 S 0.30931650574132 0.41666666666667 0.92766107028911 32.065 > 37 40 S 0.80931650574132 0.41666666666667 0.92766107028911 32.065 > 37 41 S 0.30931650574132 0.75000000000000 0.92766107028911 32.065 > 37 42 S 0.80931650574132 0.75000000000000 0.92766107028911 32.065 > 37 43 S 0.09229885061844 0.25000000000000 0.27567853337060 32.065 > 43 44 S 0.59229885061844 0.25000000000000 0.27567853337060 32.065 > 43 45 S 0.09229885061844 0.58333333333333 0.27567853337060 32.065 > 43 46 S 0.59229885061844 0.58333333333333 0.27567853337060 32.065 > 43 47 S 0.09229885061844 0.91666666666667 0.27567853337060 32.065 > 43 48 S 0.59229885061844 0.91666666666667 0.27567853337060 32.065 > 43 49 S 0.15770114938156 0.08333333333333 0.77567853337060 32.065 > 49 50 S 0.65770114938156 0.08333333333333 0.77567853337060 32.065 > 49 51 S 0.15770114938156 0.41666666666667 0.77567853337060 32.065 > 49 52 S 0.65770114938156 0.41666666666667 0.77567853337060 32.065 > 49 53 S 0.15770114938156 0.75000000000000 0.77567853337060 32.065 > 49 54 S 0.65770114938156 0.75000000000000 0.77567853337060 32.065 > 49 55 S 0.34229885061844 0.25000000000000 0.22432146662940 32.065 > 55 56 S 0.84229885061844 0.25000000000000 0.22432146662940 32.065 > 55 57 S 0.34229885061844 0.58333333333333 0.22432146662940 32.065 > 55 58 S 0.84229885061844 0.58333333333333 0.22432146662940 32.065 > 55 59 S 0.34229885061844 0.91666666666667 0.22432146662940 32.065 > 55 60 S 0.84229885061844 0.91666666666667 0.22432146662940 32.065 > 55 61 S 0.40770114938156 0.08333333333333 0.72432146662940 32.065 > 61 62 S 0.90770114938156 0.08333333333333 0.72432146662940 32.065 > 61 63 S 0.40770114938156 0.41666666666667 0.72432146662940 32.065 > 61 64 S 0.90770114938156 0.41666666666667 0.72432146662940 32.065 > 61 65 S 0.40770114938156 0.75000000000000 0.72432146662940 32.065 > 61 66 S 0.90770114938156 0.75000000000000 0.72432146662940 32.065 > 61 67 S 0.19068349425868 0.25000000000000 0.07233892971089 32.065 > 67 68 S 0.69068349425868 0.25000000000000 0.07233892971089 32.065 > 67 69 S 0.19068349425868 0.58333333333333 0.07233892971089 32.065 > 67 70 S 0.69068349425868 0.58333333333333 0.07233892971089 32.065 > 67 71 S 0.19068349425868 0.91666666666667 0.07233892971089 32.065 > 67 72 S 0.69068349425868 0.91666666666667 0.07233892971089 32.065 > 67 73 Cd 0.06106389047950 0.25000000000000 0.13148428345148 112.411 > 73 74 Cd 0.56106389047950 0.25000000000000 0.13148428345148 112.411 > 73 75 Cd 0.06106389047950 0.58333333333333 0.13148428345148 112.411 > 73 76 Cd 0.56106389047950 0.58333333333333 0.13148428345148 112.411 > 73 77 Cd 0.06106389047950 0.91666666666667 0.13148428345148 112.411 > 73 78 Cd 0.56106389047950 0.91666666666667 0.13148428345148 112.411 > 73 79 Cd 0.31106389047950 0.25000000000000 0.36851571654852 112.411 > 79 80 Cd 0.81106389047950 0.25000000000000 0.36851571654852 112.411 > 79 81 Cd 0.31106389047950 0.58333333333333 0.36851571654852 112.411 > 79 82 Cd 0.81106389047950 0.58333333333333 0.36851571654852 112.411 > 79 83 Cd 0.31106389047950 0.91666666666667 0.36851571654852 112.411 > 79 84 Cd 0.81106389047950 0.91666666666667 0.36851571654852 112.411 > 79 85 Cd 0.43893610952050 0.08333333333333 0.86851571654852 112.411 > 85 86 Cd 0.93893610952050 0.08333333333333 0.86851571654852 112.411 > 85 87 Cd 0.43893610952050 0.41666666666667 0.86851571654852 112.411 > 85 88 Cd 0.93893610952050 0.41666666666667 0.86851571654852 112.411 > 85 89 Cd 0.43893610952050 0.75000000000000 0.86851571654852 112.411 > 85 90 Cd 0.93893610952050 0.75000000000000 0.86851571654852 112.411 > 85 91 Cd 0.18893610952050 0.08333333333333 0.63148428345148 112.411 > 91 92 Cd 0.68893610952050 0.08333333333333 0.63148428345148 112.411 > 91 93 Cd 0.18893610952050 0.41666666666667 0.63148428345148 112.411 > 91 94 Cd 0.68893610952050 0.41666666666667 0.63148428345148 112.411 > 91 95 Cd 0.18893610952050 0.75000000000000 0.63148428345148 112.411 > 91 96 Cd 0.68893610952050 0.75000000000000 0.63148428345148 112.411 > 91 97 Ba 0.38156801842510 0.08333333333333 0.54171985594454 137.327 > 97 98 Ba 0.88156801842510 0.08333333333333 0.54171985594454 137.327 > 97 99 Ba 0.38156801842510 0.41666666666667 0.54171985594454 137.327 > 97 100 Ba 0.88156801842510 0.41666666666667 0.54171985594454 137.327 > 97 101 Ba 0.38156801842510 0.75000000000000 0.54171985594454 137.327 > 97 102 Ba 0.88156801842510 0.75000000000000 0.54171985594454 137.327 > 97 103 Ba 0.36843198157490 0.25000000000000 0.04171985594454 137.327 > 103 104 Ba 0.86843198157490 0.25000000000000 0.04171985594454 137.327 > 103 105 Ba 0.36843198157490 0.58333333333333 0.04171985594454 137.327 > 103 106 Ba 0.86843198157490 0.58333333333333 0.04171985594454 137.327 > 103 107 Ba 0.36843198157490 0.91666666666667 0.04171985594454 137.327 > 103 108 Ba 0.86843198157490 0.91666666666667 0.04171985594454 137.327 > 103 109 Ba 0.13156801842510 0.08333333333333 0.95828014405546 137.327 > 109 110 Ba 0.63156801842510 0.08333333333333 0.95828014405546 137.327 > 109 111 Ba 0.13156801842510 0.41666666666667 0.95828014405546 137.327 > 109 112 Ba 0.63156801842510 0.41666666666667 0.95828014405546 137.327 > 109 113 Ba 0.13156801842510 0.75000000000000 0.95828014405546 137.327 > 109 114 Ba 0.63156801842510 0.75000000000000 0.95828014405546 137.327 > 109 115 Ba 0.11843198157490 0.25000000000000 0.45828014405546 137.327 > 115 116 Ba 0.61843198157490 0.25000000000000 0.45828014405546 137.327 > 115 117 Ba 0.11843198157490 0.58333333333333 0.45828014405546 137.327 > 115 118 Ba 0.61843198157490 0.58333333333333 0.45828014405546 137.327 > 115 119 Ba 0.11843198157490 0.91666666666667 0.45828014405546 137.327 > 115 120 Ba 0.61843198157490 0.91666666666667 0.45828014405546 137.327 > 115 121 Ba 0.21067480249149 0.08333333333333 0.21481565438994 137.327 > 121 122 Ba 0.71067480249149 0.08333333333333 0.21481565438994 137.327 > 121 123 Ba 0.21067480249149 0.41666666666667 0.21481565438994 137.327 > 121 124 Ba 0.71067480249149 0.41666666666667 0.21481565438994 137.327 > 121 125 Ba 0.21067480249149 0.75000000000000 0.21481565438994 137.327 > 121 126 Ba 0.71067480249149 0.75000000000000 0.21481565438994 137.327 > 121 127 Ba 0.28932519750851 0.25000000000000 0.78518434561006 137.327 > 127 128 Ba 0.78932519750851 0.25000000000000 0.78518434561006 137.327 > 127 129 Ba 0.28932519750851 0.58333333333333 0.78518434561006 137.327 > 127 130 Ba 0.78932519750851 0.58333333333333 0.78518434561006 137.327 > 127 131 Ba 0.28932519750851 0.91666666666667 0.78518434561006 137.327 > 127 132 Ba 0.78932519750851 0.91666666666667 0.78518434561006 137.327 > 127 133 Ba 0.46067480249149 0.08333333333333 0.28518434561006 137.327 > 133 134 Ba 0.96067480249149 0.08333333333333 0.28518434561006 137.327 > 133 135 Ba 0.46067480249149 0.41666666666667 0.28518434561006 137.327 > 133 136 Ba 0.96067480249149 0.41666666666667 0.28518434561006 137.327 > 133 137 Ba 0.46067480249149 0.75000000000000 0.28518434561006 137.327 > 133 138 Ba 0.96067480249149 0.75000000000000 0.28518434561006 137.327 > 133 139 Ba 0.03932519750851 0.25000000000000 0.71481565438994 137.327 > 139 140 Ba 0.53932519750851 0.25000000000000 0.71481565438994 137.327 > 139 141 Ba 0.03932519750851 0.58333333333333 0.71481565438994 137.327 > 139 142 Ba 0.53932519750851 0.58333333333333 0.71481565438994 137.327 > 139 143 Ba 0.03932519750851 0.91666666666667 0.71481565438994 137.327 > 139 144 Ba 0.53932519750851 0.91666666666667 0.71481565438994 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7791948 0.0000000 0.0000000 0.0000000 6.0410511 0.0000000 0.0000000 0.0000000 5.8236388 -------------------------- Born effective charges -------------------------- 1 S -2.1858976 0.0000000 -0.1546157 0.0000000 -3.0605058 0.0000000 -0.1315205 0.0000000 -2.0268906 2 S -2.1858976 0.0000000 -0.1546157 0.0000000 -3.0605058 0.0000000 -0.1315205 0.0000000 -2.0268906 3 S -2.1858976 0.0000000 0.1546157 0.0000000 -3.0605058 0.0000000 0.1315205 0.0000000 -2.0268906 4 S -2.1858976 0.0000000 0.1546157 0.0000000 -3.0605058 0.0000000 0.1315205 0.0000000 -2.0268906 5 S -2.6355475 0.0000000 -0.0559982 0.0000000 -2.2102683 0.0000000 -0.0457249 0.0000000 -2.4065707 6 S -2.6355475 0.0000000 -0.0559982 0.0000000 -2.2102683 0.0000000 -0.0457249 0.0000000 -2.4065707 7 S -2.6355475 0.0000000 0.0559982 0.0000000 -2.2102683 0.0000000 0.0457249 0.0000000 -2.4065707 8 S -2.3988856 0.0000000 0.0350128 0.0000000 -2.3089865 0.0000000 -0.0741559 0.0000000 -2.6903684 9 S -2.3988856 0.0000000 -0.0350128 0.0000000 -2.3089865 0.0000000 0.0741559 0.0000000 -2.6903684 10 S -2.3988856 0.0000000 -0.0350128 0.0000000 -2.3089865 0.0000000 0.0741559 0.0000000 -2.6903684 11 S -2.3988856 0.0000000 0.0350128 0.0000000 -2.3089865 0.0000000 -0.0741559 0.0000000 -2.6903684 12 S -2.6355475 0.0000000 0.0559982 0.0000000 -2.2102683 0.0000000 0.0457249 0.0000000 -2.4065707 13 Cd 1.7786325 0.0000000 -0.0028115 0.0000000 2.2579934 0.0000000 -0.0309187 0.0000000 1.8678769 14 Cd 1.7786325 0.0000000 0.0028115 0.0000000 2.2579934 0.0000000 0.0309187 0.0000000 1.8678769 15 Cd 1.7786325 0.0000000 -0.0028115 0.0000000 2.2579934 0.0000000 -0.0309187 0.0000000 1.8678769 16 Cd 1.7786325 0.0000000 0.0028115 0.0000000 2.2579934 0.0000000 0.0309187 0.0000000 1.8678769 17 Ba 2.8817981 0.0000000 -0.0290718 0.0000000 2.4010792 0.0000000 -0.1419092 0.0000000 2.9761030 18 Ba 2.8817981 0.0000000 0.0290718 0.0000000 2.4010792 0.0000000 0.1419092 0.0000000 2.9761030 19 Ba 2.8817981 0.0000000 0.0290718 0.0000000 2.4010792 0.0000000 0.1419092 0.0000000 2.9761030 20 Ba 2.8817981 0.0000000 -0.0290718 0.0000000 2.4010792 0.0000000 -0.1419092 0.0000000 2.9761030 21 Ba 2.5599001 0.0000000 0.3094657 0.0000000 2.9206880 0.0000000 0.4233307 0.0000000 2.2798499 22 Ba 2.5599001 0.0000000 0.3094657 0.0000000 2.9206880 0.0000000 0.4233307 0.0000000 2.2798499 23 Ba 2.5599001 0.0000000 -0.3094657 0.0000000 2.9206880 0.0000000 -0.4233307 0.0000000 2.2798499 24 Ba 2.5599001 0.0000000 -0.3094657 0.0000000 2.9206880 0.0000000 -0.4233307 0.0000000 2.2798499 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 43, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 04:23:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:23:16]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.879891519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322263809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): 1 S 0.98517033353727 0.25000000000000 0.09576381611824 32.065 2 S 0.01482966646273 0.75000000000000 0.90423618388176 32.065 3 S 0.48517033353727 0.25000000000000 0.40423618388176 32.065 4 S 0.51482966646273 0.75000000000000 0.59576381611824 32.065 5 S 0.11863301148264 0.25000000000000 0.57233892971089 32.065 6 S 0.88136698851736 0.75000000000000 0.42766107028911 32.065 7 S 0.61863301148264 0.25000000000000 0.92766107028911 32.065 8 S 0.18459770123688 0.75000000000000 0.27567853337060 32.065 9 S 0.31540229876312 0.25000000000000 0.77567853337060 32.065 10 S 0.68459770123688 0.75000000000000 0.22432146662940 32.065 11 S 0.81540229876312 0.25000000000000 0.72432146662940 32.065 12 S 0.38136698851736 0.75000000000000 0.07233892971089 32.065 13 Cd 0.12212778095900 0.75000000000000 0.13148428345148 112.411 14 Cd 0.62212778095900 0.75000000000000 0.36851571654852 112.411 15 Cd 0.87787221904100 0.25000000000000 0.86851571654852 112.411 16 Cd 0.37787221904100 0.25000000000000 0.63148428345148 112.411 17 Ba 0.76313603685020 0.25000000000000 0.54171985594454 137.327 18 Ba 0.73686396314980 0.75000000000000 0.04171985594454 137.327 19 Ba 0.26313603685020 0.25000000000000 0.95828014405546 137.327 20 Ba 0.23686396314980 0.75000000000000 0.45828014405546 137.327 21 Ba 0.42134960498298 0.25000000000000 0.21481565438994 137.327 22 Ba 0.57865039501702 0.75000000000000 0.78518434561006 137.327 23 Ba 0.92134960498298 0.25000000000000 0.28518434561006 137.327 24 Ba 0.07865039501702 0.75000000000000 0.71481565438994 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.759783039999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.966791429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.151874929999998 Atomic positions (fractional): 1 S 0.49258516676863 0.08333333333333 0.09576381611824 32.065 > 1 2 S 0.99258516676863 0.08333333333333 0.09576381611824 32.065 > 1 3 S 0.49258516676863 0.41666666666667 0.09576381611824 32.065 > 1 4 S 0.99258516676863 0.41666666666667 0.09576381611824 32.065 > 1 5 S 0.49258516676863 0.75000000000000 0.09576381611824 32.065 > 1 6 S 0.99258516676863 0.75000000000000 0.09576381611824 32.065 > 1 7 S 0.00741483323137 0.25000000000000 0.90423618388176 32.065 > 7 8 S 0.50741483323137 0.25000000000000 0.90423618388176 32.065 > 7 9 S 0.00741483323137 0.58333333333333 0.90423618388176 32.065 > 7 10 S 0.50741483323137 0.58333333333333 0.90423618388176 32.065 > 7 11 S 0.00741483323137 0.91666666666667 0.90423618388176 32.065 > 7 12 S 0.50741483323137 0.91666666666667 0.90423618388176 32.065 > 7 13 S 0.24258516676863 0.08333333333333 0.40423618388176 32.065 > 13 14 S 0.74258516676863 0.08333333333333 0.40423618388176 32.065 > 13 15 S 0.24258516676863 0.41666666666667 0.40423618388176 32.065 > 13 16 S 0.74258516676863 0.41666666666667 0.40423618388176 32.065 > 13 17 S 0.24258516676863 0.75000000000000 0.40423618388176 32.065 > 13 18 S 0.74258516676863 0.75000000000000 0.40423618388176 32.065 > 13 19 S 0.25741483323137 0.25000000000000 0.59576381611824 32.065 > 19 20 S 0.75741483323137 0.25000000000000 0.59576381611824 32.065 > 19 21 S 0.25741483323137 0.58333333333333 0.59576381611824 32.065 > 19 22 S 0.75741483323137 0.58333333333333 0.59576381611824 32.065 > 19 23 S 0.25741483323137 0.91666666666667 0.59576381611824 32.065 > 19 24 S 0.75741483323137 0.91666666666667 0.59576381611824 32.065 > 19 25 S 0.05931650574132 0.08333333333333 0.57233892971089 32.065 > 25 26 S 0.55931650574132 0.08333333333333 0.57233892971089 32.065 > 25 27 S 0.05931650574132 0.41666666666667 0.57233892971089 32.065 > 25 28 S 0.55931650574132 0.41666666666667 0.57233892971089 32.065 > 25 29 S 0.05931650574132 0.75000000000000 0.57233892971089 32.065 > 25 30 S 0.55931650574132 0.75000000000000 0.57233892971089 32.065 > 25 31 S 0.44068349425868 0.25000000000000 0.42766107028911 32.065 > 31 32 S 0.94068349425868 0.25000000000000 0.42766107028911 32.065 > 31 33 S 0.44068349425868 0.58333333333333 0.42766107028911 32.065 > 31 34 S 0.94068349425868 0.58333333333333 0.42766107028911 32.065 > 31 35 S 0.44068349425868 0.91666666666667 0.42766107028911 32.065 > 31 36 S 0.94068349425868 0.91666666666667 0.42766107028911 32.065 > 31 37 S 0.30931650574132 0.08333333333333 0.92766107028911 32.065 > 37 38 S 0.80931650574132 0.08333333333333 0.92766107028911 32.065 > 37 39 S 0.30931650574132 0.41666666666667 0.92766107028911 32.065 > 37 40 S 0.80931650574132 0.41666666666667 0.92766107028911 32.065 > 37 41 S 0.30931650574132 0.75000000000000 0.92766107028911 32.065 > 37 42 S 0.80931650574132 0.75000000000000 0.92766107028911 32.065 > 37 43 S 0.09229885061844 0.25000000000000 0.27567853337060 32.065 > 43 44 S 0.59229885061844 0.25000000000000 0.27567853337060 32.065 > 43 45 S 0.09229885061844 0.58333333333333 0.27567853337060 32.065 > 43 46 S 0.59229885061844 0.58333333333333 0.27567853337060 32.065 > 43 47 S 0.09229885061844 0.91666666666667 0.27567853337060 32.065 > 43 48 S 0.59229885061844 0.91666666666667 0.27567853337060 32.065 > 43 49 S 0.15770114938156 0.08333333333333 0.77567853337060 32.065 > 49 50 S 0.65770114938156 0.08333333333333 0.77567853337060 32.065 > 49 51 S 0.15770114938156 0.41666666666667 0.77567853337060 32.065 > 49 52 S 0.65770114938156 0.41666666666667 0.77567853337060 32.065 > 49 53 S 0.15770114938156 0.75000000000000 0.77567853337060 32.065 > 49 54 S 0.65770114938156 0.75000000000000 0.77567853337060 32.065 > 49 55 S 0.34229885061844 0.25000000000000 0.22432146662940 32.065 > 55 56 S 0.84229885061844 0.25000000000000 0.22432146662940 32.065 > 55 57 S 0.34229885061844 0.58333333333333 0.22432146662940 32.065 > 55 58 S 0.84229885061844 0.58333333333333 0.22432146662940 32.065 > 55 59 S 0.34229885061844 0.91666666666667 0.22432146662940 32.065 > 55 60 S 0.84229885061844 0.91666666666667 0.22432146662940 32.065 > 55 61 S 0.40770114938156 0.08333333333333 0.72432146662940 32.065 > 61 62 S 0.90770114938156 0.08333333333333 0.72432146662940 32.065 > 61 63 S 0.40770114938156 0.41666666666667 0.72432146662940 32.065 > 61 64 S 0.90770114938156 0.41666666666667 0.72432146662940 32.065 > 61 65 S 0.40770114938156 0.75000000000000 0.72432146662940 32.065 > 61 66 S 0.90770114938156 0.75000000000000 0.72432146662940 32.065 > 61 67 S 0.19068349425868 0.25000000000000 0.07233892971089 32.065 > 67 68 S 0.69068349425868 0.25000000000000 0.07233892971089 32.065 > 67 69 S 0.19068349425868 0.58333333333333 0.07233892971089 32.065 > 67 70 S 0.69068349425868 0.58333333333333 0.07233892971089 32.065 > 67 71 S 0.19068349425868 0.91666666666667 0.07233892971089 32.065 > 67 72 S 0.69068349425868 0.91666666666667 0.07233892971089 32.065 > 67 73 Cd 0.06106389047950 0.25000000000000 0.13148428345148 112.411 > 73 74 Cd 0.56106389047950 0.25000000000000 0.13148428345148 112.411 > 73 75 Cd 0.06106389047950 0.58333333333333 0.13148428345148 112.411 > 73 76 Cd 0.56106389047950 0.58333333333333 0.13148428345148 112.411 > 73 77 Cd 0.06106389047950 0.91666666666667 0.13148428345148 112.411 > 73 78 Cd 0.56106389047950 0.91666666666667 0.13148428345148 112.411 > 73 79 Cd 0.31106389047950 0.25000000000000 0.36851571654852 112.411 > 79 80 Cd 0.81106389047950 0.25000000000000 0.36851571654852 112.411 > 79 81 Cd 0.31106389047950 0.58333333333333 0.36851571654852 112.411 > 79 82 Cd 0.81106389047950 0.58333333333333 0.36851571654852 112.411 > 79 83 Cd 0.31106389047950 0.91666666666667 0.36851571654852 112.411 > 79 84 Cd 0.81106389047950 0.91666666666667 0.36851571654852 112.411 > 79 85 Cd 0.43893610952050 0.08333333333333 0.86851571654852 112.411 > 85 86 Cd 0.93893610952050 0.08333333333333 0.86851571654852 112.411 > 85 87 Cd 0.43893610952050 0.41666666666667 0.86851571654852 112.411 > 85 88 Cd 0.93893610952050 0.41666666666667 0.86851571654852 112.411 > 85 89 Cd 0.43893610952050 0.75000000000000 0.86851571654852 112.411 > 85 90 Cd 0.93893610952050 0.75000000000000 0.86851571654852 112.411 > 85 91 Cd 0.18893610952050 0.08333333333333 0.63148428345148 112.411 > 91 92 Cd 0.68893610952050 0.08333333333333 0.63148428345148 112.411 > 91 93 Cd 0.18893610952050 0.41666666666667 0.63148428345148 112.411 > 91 94 Cd 0.68893610952050 0.41666666666667 0.63148428345148 112.411 > 91 95 Cd 0.18893610952050 0.75000000000000 0.63148428345148 112.411 > 91 96 Cd 0.68893610952050 0.75000000000000 0.63148428345148 112.411 > 91 97 Ba 0.38156801842510 0.08333333333333 0.54171985594454 137.327 > 97 98 Ba 0.88156801842510 0.08333333333333 0.54171985594454 137.327 > 97 99 Ba 0.38156801842510 0.41666666666667 0.54171985594454 137.327 > 97 100 Ba 0.88156801842510 0.41666666666667 0.54171985594454 137.327 > 97 101 Ba 0.38156801842510 0.75000000000000 0.54171985594454 137.327 > 97 102 Ba 0.88156801842510 0.75000000000000 0.54171985594454 137.327 > 97 103 Ba 0.36843198157490 0.25000000000000 0.04171985594454 137.327 > 103 104 Ba 0.86843198157490 0.25000000000000 0.04171985594454 137.327 > 103 105 Ba 0.36843198157490 0.58333333333333 0.04171985594454 137.327 > 103 106 Ba 0.86843198157490 0.58333333333333 0.04171985594454 137.327 > 103 107 Ba 0.36843198157490 0.91666666666667 0.04171985594454 137.327 > 103 108 Ba 0.86843198157490 0.91666666666667 0.04171985594454 137.327 > 103 109 Ba 0.13156801842510 0.08333333333333 0.95828014405546 137.327 > 109 110 Ba 0.63156801842510 0.08333333333333 0.95828014405546 137.327 > 109 111 Ba 0.13156801842510 0.41666666666667 0.95828014405546 137.327 > 109 112 Ba 0.63156801842510 0.41666666666667 0.95828014405546 137.327 > 109 113 Ba 0.13156801842510 0.75000000000000 0.95828014405546 137.327 > 109 114 Ba 0.63156801842510 0.75000000000000 0.95828014405546 137.327 > 109 115 Ba 0.11843198157490 0.25000000000000 0.45828014405546 137.327 > 115 116 Ba 0.61843198157490 0.25000000000000 0.45828014405546 137.327 > 115 117 Ba 0.11843198157490 0.58333333333333 0.45828014405546 137.327 > 115 118 Ba 0.61843198157490 0.58333333333333 0.45828014405546 137.327 > 115 119 Ba 0.11843198157490 0.91666666666667 0.45828014405546 137.327 > 115 120 Ba 0.61843198157490 0.91666666666667 0.45828014405546 137.327 > 115 121 Ba 0.21067480249149 0.08333333333333 0.21481565438994 137.327 > 121 122 Ba 0.71067480249149 0.08333333333333 0.21481565438994 137.327 > 121 123 Ba 0.21067480249149 0.41666666666667 0.21481565438994 137.327 > 121 124 Ba 0.71067480249149 0.41666666666667 0.21481565438994 137.327 > 121 125 Ba 0.21067480249149 0.75000000000000 0.21481565438994 137.327 > 121 126 Ba 0.71067480249149 0.75000000000000 0.21481565438994 137.327 > 121 127 Ba 0.28932519750851 0.25000000000000 0.78518434561006 137.327 > 127 128 Ba 0.78932519750851 0.25000000000000 0.78518434561006 137.327 > 127 129 Ba 0.28932519750851 0.58333333333333 0.78518434561006 137.327 > 127 130 Ba 0.78932519750851 0.58333333333333 0.78518434561006 137.327 > 127 131 Ba 0.28932519750851 0.91666666666667 0.78518434561006 137.327 > 127 132 Ba 0.78932519750851 0.91666666666667 0.78518434561006 137.327 > 127 133 Ba 0.46067480249149 0.08333333333333 0.28518434561006 137.327 > 133 134 Ba 0.96067480249149 0.08333333333333 0.28518434561006 137.327 > 133 135 Ba 0.46067480249149 0.41666666666667 0.28518434561006 137.327 > 133 136 Ba 0.96067480249149 0.41666666666667 0.28518434561006 137.327 > 133 137 Ba 0.46067480249149 0.75000000000000 0.28518434561006 137.327 > 133 138 Ba 0.96067480249149 0.75000000000000 0.28518434561006 137.327 > 133 139 Ba 0.03932519750851 0.25000000000000 0.71481565438994 137.327 > 139 140 Ba 0.53932519750851 0.25000000000000 0.71481565438994 137.327 > 139 141 Ba 0.03932519750851 0.58333333333333 0.71481565438994 137.327 > 139 142 Ba 0.53932519750851 0.58333333333333 0.71481565438994 137.327 > 139 143 Ba 0.03932519750851 0.91666666666667 0.71481565438994 137.327 > 139 144 Ba 0.53932519750851 0.91666666666667 0.71481565438994 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7791948 0.0000000 0.0000000 0.0000000 6.0410511 0.0000000 0.0000000 0.0000000 5.8236388 -------------------------- Born effective charges -------------------------- 1 S -2.1858976 0.0000000 -0.1546157 0.0000000 -3.0605058 0.0000000 -0.1315205 0.0000000 -2.0268906 2 S -2.1858976 0.0000000 -0.1546157 0.0000000 -3.0605058 0.0000000 -0.1315205 0.0000000 -2.0268906 3 S -2.1858976 0.0000000 0.1546157 0.0000000 -3.0605058 0.0000000 0.1315205 0.0000000 -2.0268906 4 S -2.1858976 0.0000000 0.1546157 0.0000000 -3.0605058 0.0000000 0.1315205 0.0000000 -2.0268906 5 S -2.6355475 0.0000000 -0.0559982 0.0000000 -2.2102683 0.0000000 -0.0457249 0.0000000 -2.4065707 6 S -2.6355475 0.0000000 -0.0559982 0.0000000 -2.2102683 0.0000000 -0.0457249 0.0000000 -2.4065707 7 S -2.6355475 0.0000000 0.0559982 0.0000000 -2.2102683 0.0000000 0.0457249 0.0000000 -2.4065707 8 S -2.3988856 0.0000000 0.0350128 0.0000000 -2.3089865 0.0000000 -0.0741559 0.0000000 -2.6903684 9 S -2.3988856 0.0000000 -0.0350128 0.0000000 -2.3089865 0.0000000 0.0741559 0.0000000 -2.6903684 10 S -2.3988856 0.0000000 -0.0350128 0.0000000 -2.3089865 0.0000000 0.0741559 0.0000000 -2.6903684 11 S -2.3988856 0.0000000 0.0350128 0.0000000 -2.3089865 0.0000000 -0.0741559 0.0000000 -2.6903684 12 S -2.6355475 0.0000000 0.0559982 0.0000000 -2.2102683 0.0000000 0.0457249 0.0000000 -2.4065707 13 Cd 1.7786325 0.0000000 -0.0028115 0.0000000 2.2579934 0.0000000 -0.0309187 0.0000000 1.8678769 14 Cd 1.7786325 0.0000000 0.0028115 0.0000000 2.2579934 0.0000000 0.0309187 0.0000000 1.8678769 15 Cd 1.7786325 0.0000000 -0.0028115 0.0000000 2.2579934 0.0000000 -0.0309187 0.0000000 1.8678769 16 Cd 1.7786325 0.0000000 0.0028115 0.0000000 2.2579934 0.0000000 0.0309187 0.0000000 1.8678769 17 Ba 2.8817981 0.0000000 -0.0290718 0.0000000 2.4010792 0.0000000 -0.1419092 0.0000000 2.9761030 18 Ba 2.8817981 0.0000000 0.0290718 0.0000000 2.4010792 0.0000000 0.1419092 0.0000000 2.9761030 19 Ba 2.8817981 0.0000000 0.0290718 0.0000000 2.4010792 0.0000000 0.1419092 0.0000000 2.9761030 20 Ba 2.8817981 0.0000000 -0.0290718 0.0000000 2.4010792 0.0000000 -0.1419092 0.0000000 2.9761030 21 Ba 2.5599001 0.0000000 0.3094657 0.0000000 2.9206880 0.0000000 0.4233307 0.0000000 2.2798499 22 Ba 2.5599001 0.0000000 0.3094657 0.0000000 2.9206880 0.0000000 0.4233307 0.0000000 2.2798499 23 Ba 2.5599001 0.0000000 -0.3094657 0.0000000 2.9206880 0.0000000 -0.4233307 0.0000000 2.2798499 24 Ba 2.5599001 0.0000000 -0.3094657 0.0000000 2.9206880 0.0000000 -0.4233307 0.0000000 2.2798499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 6 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 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 1.060 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.614 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.673 ( 0.000 0.000 0.000) 0.000 6.707 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.530 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.730 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 8.013 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.695 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 22.067 0.000 0.000) 22.067 0.470 ( 24.248 0.000 0.000) 24.248 0.714 ( 37.249 0.000 0.000) 37.249 1.185 ( 12.112 0.000 0.000) 12.112 1.219 ( 3.959 0.000 0.000) 3.959 1.273 ( -2.211 0.000 0.000) 2.211 1.367 ( 7.937 0.000 0.000) 7.937 1.751 ( -10.611 0.000 0.000) 10.611 1.826 ( -4.180 0.000 0.000) 4.180 1.855 ( -2.283 0.000 0.000) 2.283 1.879 ( -9.802 0.000 0.000) 9.802 1.909 ( 4.033 0.000 0.000) 4.033 1.982 ( 2.892 0.000 0.000) 2.892 1.998 ( 4.696 0.000 0.000) 4.696 2.020 ( 10.153 0.000 0.000) 10.153 2.104 ( -4.880 0.000 0.000) 4.880 2.207 ( -0.268 0.000 0.000) 0.268 2.233 ( 1.850 0.000 0.000) 1.850 2.295 ( -1.543 0.000 0.000) 1.543 2.352 ( 7.992 0.000 0.000) 7.992 2.369 ( -1.590 0.000 0.000) 1.590 2.392 ( -0.823 0.000 0.000) 0.823 2.424 ( 0.695 0.000 0.000) 0.695 2.468 ( 9.522 0.000 0.000) 9.522 2.470 ( 0.741 0.000 0.000) 0.741 2.614 ( -3.897 0.000 0.000) 3.897 2.656 ( -1.516 0.000 0.000) 1.516 2.851 ( -5.855 0.000 0.000) 5.855 2.887 ( 0.109 0.000 0.000) 0.109 3.004 ( 1.717 0.000 0.000) 1.717 3.072 ( -3.482 0.000 0.000) 3.482 3.180 ( -2.809 0.000 0.000) 2.809 3.283 ( -4.072 0.000 0.000) 4.072 3.343 ( -1.648 0.000 0.000) 1.648 3.477 ( -5.886 0.000 0.000) 5.886 3.512 ( -2.078 0.000 0.000) 2.078 3.810 ( 1.911 0.000 0.000) 1.911 4.031 ( -6.781 0.000 0.000) 6.781 4.251 ( -1.074 0.000 0.000) 1.074 4.312 ( -1.397 0.000 0.000) 1.397 4.490 ( 2.050 0.000 0.000) 2.050 4.510 ( 2.040 0.000 0.000) 2.040 4.740 ( -2.232 0.000 0.000) 2.232 4.751 ( -1.747 0.000 0.000) 1.747 4.941 ( 1.002 0.000 0.000) 1.002 4.959 ( 0.514 0.000 0.000) 0.514 5.076 ( -0.505 0.000 0.000) 0.505 5.085 ( -0.671 0.000 0.000) 0.671 5.189 ( -0.295 0.000 0.000) 0.295 5.243 ( 0.786 0.000 0.000) 0.786 5.528 ( -7.718 0.000 0.000) 7.718 5.690 ( -10.213 0.000 0.000) 10.213 6.127 ( 11.278 0.000 0.000) 11.278 6.569 ( -2.455 0.000 0.000) 2.455 6.627 ( -2.938 0.000 0.000) 2.938 6.664 ( 1.758 0.000 0.000) 1.758 6.758 ( 4.898 0.000 0.000) 4.898 6.820 ( 2.921 0.000 0.000) 2.921 6.957 ( -0.362 0.000 0.000) 0.362 7.068 ( -0.451 0.000 0.000) 0.451 7.517 ( 0.105 0.000 0.000) 0.105 7.529 ( -0.087 0.000 0.000) 0.087 7.730 ( 5.068 0.000 0.000) 5.068 7.730 ( 0.068 0.000 0.000) 0.068 7.741 ( -0.106 0.000 0.000) 0.106 7.987 ( 1.253 0.000 0.000) 1.253 8.001 ( -1.146 0.000 0.000) 1.146 8.312 ( -7.115 0.000 0.000) 7.115 8.593 ( 5.424 0.000 0.000) 5.424 8.713 ( 1.797 0.000 0.000) 1.797 8.891 ( -0.777 0.000 0.000) 0.777 8.899 ( 0.832 0.000 0.000) 0.832 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 20.488 0.000 0.000) 20.488 0.895 ( 20.551 0.000 0.000) 20.551 1.293 ( 2.278 0.000 0.000) 2.278 1.298 ( 5.041 0.000 0.000) 5.041 1.371 ( 29.740 0.000 0.000) 29.740 1.437 ( 6.350 0.000 0.000) 6.350 1.538 ( -3.700 0.000 0.000) 3.700 1.546 ( 9.605 0.000 0.000) 9.605 1.678 ( -9.108 0.000 0.000) 9.108 1.713 ( -6.765 0.000 0.000) 6.765 1.803 ( -2.318 0.000 0.000) 2.318 1.911 ( -4.022 0.000 0.000) 4.022 1.996 ( -6.819 0.000 0.000) 6.819 2.052 ( 4.221 0.000 0.000) 4.221 2.104 ( 4.447 0.000 0.000) 4.447 2.111 ( -0.717 0.000 0.000) 0.717 2.219 ( -4.944 0.000 0.000) 4.944 2.287 ( 4.562 0.000 0.000) 4.562 2.305 ( 2.530 0.000 0.000) 2.530 2.370 ( 0.515 0.000 0.000) 0.515 2.380 ( -0.386 0.000 0.000) 0.386 2.437 ( 0.715 0.000 0.000) 0.715 2.470 ( -0.661 0.000 0.000) 0.661 2.491 ( 6.364 0.000 0.000) 6.364 2.535 ( -2.790 0.000 0.000) 2.790 2.609 ( -2.403 0.000 0.000) 2.403 2.660 ( 9.604 0.000 0.000) 9.604 2.673 ( -8.802 0.000 0.000) 8.802 2.909 ( 2.017 0.000 0.000) 2.017 2.979 ( -4.993 0.000 0.000) 4.993 3.039 ( 2.309 0.000 0.000) 2.309 3.162 ( -8.074 0.000 0.000) 8.074 3.166 ( -0.688 0.000 0.000) 0.688 3.250 ( -8.245 0.000 0.000) 8.245 3.398 ( -1.095 0.000 0.000) 1.095 3.474 ( -2.057 0.000 0.000) 2.057 3.841 ( 1.294 0.000 0.000) 1.294 3.913 ( -4.789 0.000 0.000) 4.789 4.231 ( -0.826 0.000 0.000) 0.826 4.270 ( -2.640 0.000 0.000) 2.640 4.543 ( 3.483 0.000 0.000) 3.483 4.563 ( 3.475 0.000 0.000) 3.475 4.685 ( -3.469 0.000 0.000) 3.469 4.703 ( -3.254 0.000 0.000) 3.254 4.962 ( 1.100 0.000 0.000) 1.100 4.970 ( 0.614 0.000 0.000) 0.614 5.065 ( -0.624 0.000 0.000) 0.624 5.070 ( -0.873 0.000 0.000) 0.873 5.172 ( -1.096 0.000 0.000) 1.096 5.235 ( -2.591 0.000 0.000) 2.591 5.406 ( -2.850 0.000 0.000) 2.850 5.530 ( -6.920 0.000 0.000) 6.920 6.315 ( 8.531 0.000 0.000) 8.531 6.519 ( -3.124 0.000 0.000) 3.124 6.601 ( 0.358 0.000 0.000) 0.358 6.671 ( -1.065 0.000 0.000) 1.065 6.853 ( 4.137 0.000 0.000) 4.137 6.867 ( 1.979 0.000 0.000) 1.979 6.961 ( 1.208 0.000 0.000) 1.208 7.050 ( -1.592 0.000 0.000) 1.592 7.520 ( 0.174 0.000 0.000) 0.174 7.527 ( -0.156 0.000 0.000) 0.156 7.732 ( 0.131 0.000 0.000) 0.131 7.738 ( -0.169 0.000 0.000) 0.169 7.835 ( 5.489 0.000 0.000) 5.489 7.973 ( -1.941 0.000 0.000) 1.941 8.022 ( 2.486 0.000 0.000) 2.486 8.183 ( -6.292 0.000 0.000) 6.292 8.689 ( 4.599 0.000 0.000) 4.599 8.752 ( 1.925 0.000 0.000) 1.925 8.872 ( -0.979 0.000 0.000) 0.979 8.901 ( -0.869 0.000 0.000) 0.869 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -17.919 0.000 0.000) 17.919 1.184 ( 17.919 0.000 0.000) 17.919 1.213 ( -11.934 0.000 0.000) 11.934 1.213 ( 11.934 0.000 0.000) 11.934 1.444 ( -9.557 0.000 0.000) 9.557 1.444 ( 9.557 0.000 0.000) 9.557 1.641 ( -0.964 0.000 0.000) 0.964 1.641 ( 0.964 0.000 0.000) 0.964 1.745 ( -12.806 0.000 0.000) 12.806 1.745 ( 12.806 0.000 0.000) 12.806 1.850 ( -7.645 0.000 0.000) 7.645 1.850 ( 7.645 0.000 0.000) 7.645 1.978 ( -23.253 0.000 0.000) 23.253 1.978 ( 23.253 0.000 0.000) 23.253 2.133 ( -4.346 0.000 0.000) 4.346 2.133 ( 4.346 0.000 0.000) 4.346 2.148 ( -2.647 0.000 0.000) 2.647 2.148 ( 2.647 0.000 0.000) 2.647 2.376 ( -0.141 0.000 0.000) 0.141 2.376 ( 0.141 0.000 0.000) 0.141 2.411 ( -7.902 0.000 0.000) 7.902 2.411 ( 7.902 0.000 0.000) 7.902 2.453 ( -0.968 0.000 0.000) 0.968 2.453 ( 0.968 0.000 0.000) 0.968 2.584 ( -3.712 0.000 0.000) 3.712 2.584 ( 3.712 0.000 0.000) 3.712 2.737 ( -5.498 0.000 0.000) 5.498 2.737 ( 5.498 0.000 0.000) 5.498 2.917 ( -0.098 0.000 0.000) 0.098 2.917 ( 0.098 0.000 0.000) 0.098 3.089 ( -6.094 0.000 0.000) 6.094 3.089 ( 6.094 0.000 0.000) 6.094 3.120 ( -3.730 0.000 0.000) 3.730 3.120 ( 3.730 0.000 0.000) 3.730 3.425 ( -2.926 0.000 0.000) 2.926 3.425 ( 2.926 0.000 0.000) 2.926 3.861 ( -1.246 0.000 0.000) 1.246 3.861 ( 1.246 0.000 0.000) 1.246 4.231 ( -1.085 0.000 0.000) 1.085 4.231 ( 1.085 0.000 0.000) 1.085 4.614 ( -3.947 0.000 0.000) 3.947 4.614 ( 3.947 0.000 0.000) 3.947 4.634 ( -3.901 0.000 0.000) 3.901 4.634 ( 3.901 0.000 0.000) 3.901 4.976 ( -0.213 0.000 0.000) 0.213 4.976 ( 0.213 0.000 0.000) 0.213 5.059 ( -0.131 0.000 0.000) 0.131 5.059 ( 0.131 0.000 0.000) 0.131 5.176 ( -2.031 0.000 0.000) 2.031 5.176 ( 2.031 0.000 0.000) 2.031 5.428 ( -3.856 0.000 0.000) 3.856 5.428 ( 3.856 0.000 0.000) 3.856 6.443 ( -5.180 0.000 0.000) 5.180 6.443 ( 5.180 0.000 0.000) 5.180 6.633 ( -2.497 0.000 0.000) 2.497 6.633 ( 2.497 0.000 0.000) 2.497 6.889 ( -0.061 0.000 0.000) 0.061 6.889 ( 0.061 0.000 0.000) 0.061 7.006 ( -2.910 0.000 0.000) 2.910 7.006 ( 2.910 0.000 0.000) 2.910 7.523 ( -0.190 0.000 0.000) 0.190 7.523 ( 0.190 0.000 0.000) 0.190 7.735 ( -0.173 0.000 0.000) 0.173 7.735 ( 0.173 0.000 0.000) 0.173 7.922 ( -3.656 0.000 0.000) 3.656 7.922 ( 3.656 0.000 0.000) 3.656 8.083 ( -4.201 0.000 0.000) 4.201 8.083 ( 4.201 0.000 0.000) 4.201 8.755 ( -2.070 0.000 0.000) 2.070 8.755 ( 2.070 0.000 0.000) 2.070 8.874 ( -1.362 0.000 0.000) 1.362 8.874 ( 1.362 0.000 0.000) 1.362 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 21.965 0.000) 21.965 0.486 ( 0.000 24.876 0.000) 24.876 0.773 ( 0.000 39.189 0.000) 39.189 1.153 ( 0.000 9.147 0.000) 9.147 1.171 ( 0.000 0.661 0.000) 0.661 1.331 ( 0.000 1.505 0.000) 1.505 1.393 ( 0.000 9.835 0.000) 9.835 1.861 ( 0.000 -1.438 0.000) 1.438 1.903 ( 0.000 2.361 0.000) 2.361 1.911 ( 0.000 3.261 0.000) 3.261 1.963 ( 0.000 1.010 0.000) 1.010 1.977 ( 0.000 10.461 0.000) 10.461 1.986 ( 0.000 9.851 0.000) 9.851 1.994 ( 0.000 10.034 0.000) 10.034 2.125 ( 0.000 5.832 0.000) 5.832 2.159 ( 0.000 -0.463 0.000) 0.463 2.204 ( 0.000 0.328 0.000) 0.328 2.215 ( 0.000 0.153 0.000) 0.153 2.244 ( 0.000 1.379 0.000) 1.379 2.302 ( 0.000 1.011 0.000) 1.011 2.410 ( 0.000 6.145 0.000) 6.145 2.429 ( 0.000 1.823 0.000) 1.823 2.476 ( 0.000 2.250 0.000) 2.250 2.477 ( 0.000 6.227 0.000) 6.227 2.500 ( 0.000 7.410 0.000) 7.410 2.650 ( 0.000 -0.911 0.000) 0.911 2.666 ( 0.000 0.403 0.000) 0.403 2.877 ( 0.000 -0.574 0.000) 0.574 2.903 ( 0.000 1.100 0.000) 1.100 2.995 ( 0.000 1.650 0.000) 1.650 3.115 ( 0.000 2.293 0.000) 2.293 3.139 ( 0.000 -1.778 0.000) 1.778 3.238 ( 0.000 0.156 0.000) 0.156 3.350 ( 0.000 -0.008 0.000) 0.008 3.496 ( 0.000 -4.796 0.000) 4.796 3.500 ( 0.000 -3.664 0.000) 3.664 3.757 ( 0.000 -2.571 0.000) 2.571 3.816 ( 0.000 -8.629 0.000) 8.629 4.208 ( 0.000 -4.680 0.000) 4.680 4.260 ( 0.000 -4.845 0.000) 4.845 4.695 ( 0.000 16.360 0.000) 16.360 4.706 ( 0.000 9.529 0.000) 9.529 4.793 ( 0.000 2.588 0.000) 2.588 4.793 ( 0.000 2.783 0.000) 2.783 4.990 ( 0.000 4.743 0.000) 4.743 5.112 ( 0.000 2.090 0.000) 2.090 5.112 ( 0.000 3.112 0.000) 3.112 5.175 ( 0.000 2.598 0.000) 2.598 5.196 ( 0.000 0.758 0.000) 0.758 5.221 ( 0.000 -1.199 0.000) 1.199 5.619 ( 0.000 0.785 0.000) 0.785 5.877 ( 0.000 -2.036 0.000) 2.036 6.124 ( 0.000 -0.673 0.000) 0.673 6.560 ( 0.000 2.105 0.000) 2.105 6.568 ( 0.000 -5.793 0.000) 5.793 6.579 ( 0.000 -3.520 0.000) 3.520 6.694 ( 0.000 -1.055 0.000) 1.055 6.700 ( 0.000 2.573 0.000) 2.573 6.712 ( 0.000 -9.771 0.000) 9.771 6.849 ( 0.000 -9.492 0.000) 9.492 7.365 ( 0.000 -1.261 0.000) 1.261 7.614 ( 0.000 6.663 0.000) 6.663 7.663 ( 0.000 -1.282 0.000) 1.282 7.774 ( 0.000 2.766 0.000) 2.766 7.856 ( 0.000 10.650 0.000) 10.650 7.996 ( 0.000 -1.603 0.000) 1.603 8.416 ( 0.000 0.852 0.000) 0.852 8.489 ( 0.000 -2.451 0.000) 2.451 8.589 ( 0.000 -1.643 0.000) 1.643 8.673 ( 0.000 -2.177 0.000) 2.177 8.721 ( 0.000 -0.066 0.000) 0.066 8.869 ( 0.000 -1.545 0.000) 1.545 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 12.375 14.490 0.000) 19.055 0.585 ( 14.382 14.585 0.000) 20.483 1.100 ( 23.562 25.629 0.000) 34.815 1.179 ( 2.219 1.115 0.000) 2.484 1.220 ( 8.509 7.293 0.000) 11.207 1.392 ( 5.394 6.459 0.000) 8.415 1.494 ( 9.261 10.633 0.000) 14.100 1.744 ( -10.139 -0.030 0.000) 10.139 1.883 ( -7.148 5.055 0.000) 8.754 1.893 ( -5.689 2.677 0.000) 6.288 1.930 ( -0.232 1.614 0.000) 1.630 1.946 ( -1.069 6.369 0.000) 6.458 2.010 ( 3.408 3.625 0.000) 4.976 2.081 ( -0.350 7.668 0.000) 7.676 2.084 ( 5.383 5.734 0.000) 7.865 2.121 ( -1.690 2.280 0.000) 2.838 2.201 ( -0.233 0.906 0.000) 0.936 2.219 ( 2.025 -0.510 0.000) 2.088 2.306 ( -0.837 1.078 0.000) 1.365 2.334 ( 6.106 0.524 0.000) 6.128 2.411 ( 0.244 3.667 0.000) 3.676 2.458 ( 1.599 4.795 0.000) 5.054 2.488 ( 0.106 5.714 0.000) 5.715 2.502 ( 1.698 3.244 0.000) 3.662 2.548 ( 8.186 8.059 0.000) 11.487 2.610 ( -3.715 -0.450 0.000) 3.742 2.655 ( -1.482 0.060 0.000) 1.483 2.871 ( -4.151 2.031 0.000) 4.621 2.878 ( 0.350 -0.632 0.000) 0.722 2.992 ( 0.710 -0.409 0.000) 0.819 3.097 ( -3.698 2.600 0.000) 4.521 3.174 ( -3.652 -0.436 0.000) 3.678 3.211 ( 1.311 -3.644 0.000) 3.872 3.336 ( -2.147 -0.666 0.000) 2.248 3.446 ( -4.254 -2.889 0.000) 5.142 3.477 ( -1.831 -3.441 0.000) 3.898 3.781 ( 2.013 -2.649 0.000) 3.327 3.836 ( 0.838 -10.113 0.000) 10.147 4.200 ( -0.688 -4.368 0.000) 4.422 4.243 ( -1.587 -4.779 0.000) 5.036 4.656 ( -2.187 11.915 0.000) 12.114 4.701 ( -0.704 14.009 0.000) 14.027 4.774 ( -1.815 3.231 0.000) 3.706 4.781 ( -1.329 2.886 0.000) 3.177 4.993 ( 0.359 4.195 0.000) 4.210 5.068 ( -3.569 4.635 0.000) 5.850 5.114 ( 0.142 3.691 0.000) 3.693 5.140 ( -0.651 5.297 0.000) 5.337 5.196 ( -0.572 0.657 0.000) 0.872 5.233 ( 1.135 -0.975 0.000) 1.496 5.536 ( -7.619 1.098 0.000) 7.698 5.747 ( -12.004 2.976 0.000) 12.368 6.121 ( 7.323 -0.364 0.000) 7.332 6.530 ( -2.341 -4.220 0.000) 4.825 6.603 ( -3.084 -3.313 0.000) 4.526 6.610 ( 1.311 -5.438 0.000) 5.594 6.746 ( 4.956 -1.033 0.000) 5.063 6.780 ( 3.832 -2.543 0.000) 4.599 6.834 ( 10.684 -11.632 0.000) 15.794 6.854 ( 0.583 -8.734 0.000) 8.754 7.424 ( 5.099 -2.799 0.000) 5.817 7.609 ( -0.528 6.505 0.000) 6.527 7.708 ( 4.240 -1.510 0.000) 4.501 7.777 ( 0.256 3.098 0.000) 3.108 7.854 ( -0.104 9.451 0.000) 9.451 7.982 ( -1.329 -1.893 0.000) 2.313 8.261 ( -15.888 10.717 0.000) 19.164 8.298 ( -8.021 -1.248 0.000) 8.118 8.582 ( 5.710 -0.928 0.000) 5.785 8.696 ( 1.914 -1.630 0.000) 2.514 8.849 ( 2.945 -2.915 0.000) 4.144 8.883 ( 0.983 -1.429 0.000) 1.735 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 21.583 1.267 0.000) 21.620 0.890 ( 17.065 7.064 0.000) 18.469 1.277 ( 7.714 4.037 0.000) 8.707 1.390 ( 10.422 -0.930 0.000) 10.463 1.478 ( -2.955 4.396 0.000) 5.297 1.488 ( 2.297 12.244 0.000) 12.458 1.602 ( 7.605 9.305 0.000) 12.017 1.668 ( 2.247 10.064 0.000) 10.312 1.691 ( -10.072 -2.432 0.000) 10.362 1.784 ( 4.926 9.779 0.000) 10.950 1.890 ( -6.402 -1.128 0.000) 6.501 1.899 ( -1.978 9.118 0.000) 9.330 2.045 ( -4.653 3.631 0.000) 5.902 2.099 ( 3.832 0.091 0.000) 3.833 2.102 ( -1.502 -0.065 0.000) 1.503 2.128 ( 4.414 7.088 0.000) 8.350 2.221 ( -2.200 2.581 0.000) 3.391 2.285 ( 5.336 0.188 0.000) 5.340 2.352 ( 5.221 2.509 0.000) 5.793 2.411 ( 1.350 3.205 0.000) 3.478 2.428 ( -1.347 4.997 0.000) 5.175 2.484 ( -0.009 4.433 0.000) 4.433 2.502 ( 3.848 1.304 0.000) 4.062 2.504 ( -3.403 2.282 0.000) 4.097 2.560 ( -0.313 4.059 0.000) 4.071 2.622 ( 0.174 0.952 0.000) 0.967 2.725 ( -8.932 5.667 0.000) 10.578 2.735 ( 9.501 7.523 0.000) 12.119 2.898 ( 1.877 -1.178 0.000) 2.216 2.984 ( -5.637 0.509 0.000) 5.660 3.024 ( 2.746 -1.198 0.000) 2.996 3.142 ( -7.085 -1.230 0.000) 7.191 3.148 ( -1.182 -1.513 0.000) 1.920 3.244 ( -7.665 -0.383 0.000) 7.675 3.389 ( -0.932 -0.764 0.000) 1.205 3.445 ( -1.772 -2.933 0.000) 3.427 3.815 ( 1.330 -2.407 0.000) 2.750 3.834 ( -0.512 -5.837 0.000) 5.859 4.187 ( -0.521 -3.817 0.000) 3.852 4.210 ( -1.687 -4.433 0.000) 4.743 4.643 ( 0.812 8.955 0.000) 8.992 4.693 ( 0.177 11.084 0.000) 11.085 4.729 ( -2.761 4.230 0.000) 5.051 4.747 ( -2.098 4.270 0.000) 4.758 5.003 ( 0.635 3.368 0.000) 3.427 5.027 ( -1.045 4.374 0.000) 4.498 5.117 ( 0.178 4.625 0.000) 4.628 5.136 ( -0.102 6.022 0.000) 6.022 5.175 ( -1.062 0.316 0.000) 1.108 5.244 ( -1.138 0.986 0.000) 1.506 5.406 ( -3.761 0.493 0.000) 3.794 5.553 ( -8.445 2.226 0.000) 8.734 6.278 ( 7.975 -3.357 0.000) 8.652 6.480 ( -3.196 -3.983 0.000) 5.107 6.570 ( -0.165 -3.520 0.000) 3.524 6.616 ( -0.760 -5.608 0.000) 5.659 6.833 ( 2.035 -3.616 0.000) 4.149 6.838 ( 3.249 -1.965 0.000) 3.797 6.877 ( 2.540 -6.799 0.000) 7.258 6.942 ( 1.976 -7.357 0.000) 7.618 7.513 ( 3.908 -0.696 0.000) 3.969 7.595 ( -1.040 5.645 0.000) 5.740 7.784 ( 0.524 4.099 0.000) 4.133 7.785 ( 2.544 2.665 0.000) 3.684 7.866 ( 2.221 3.603 0.000) 4.232 7.956 ( -1.322 -1.641 0.000) 2.107 8.073 ( -5.135 4.068 0.000) 6.551 8.152 ( -7.168 -2.919 0.000) 7.739 8.680 ( 4.529 -0.805 0.000) 4.600 8.737 ( 1.937 -1.440 0.000) 2.414 8.864 ( -0.283 -0.791 0.000) 0.840 8.889 ( -0.585 -1.064 0.000) 1.214 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -14.482 3.574 0.000) 14.916 1.201 ( 14.482 3.574 0.000) 14.916 1.261 ( -15.697 1.837 0.000) 15.804 1.261 ( 15.697 1.837 0.000) 15.804 1.495 ( -9.288 5.060 0.000) 10.577 1.495 ( 9.288 5.060 0.000) 10.577 1.641 ( -5.539 0.590 0.000) 5.570 1.641 ( 5.539 0.590 0.000) 5.570 1.719 ( -4.991 2.012 0.000) 5.381 1.719 ( 4.991 2.012 0.000) 5.381 1.930 ( -6.750 5.799 0.000) 8.898 1.930 ( 6.750 5.799 0.000) 8.898 2.074 ( -7.410 6.960 0.000) 10.166 2.074 ( 7.410 6.960 0.000) 10.166 2.145 ( -4.346 1.438 0.000) 4.578 2.145 ( 4.346 1.438 0.000) 4.578 2.254 ( -11.194 10.077 0.000) 15.062 2.254 ( 11.194 10.077 0.000) 15.062 2.400 ( -1.025 2.362 0.000) 2.575 2.400 ( 1.025 2.362 0.000) 2.575 2.429 ( -6.585 2.833 0.000) 7.168 2.429 ( 6.585 2.833 0.000) 7.168 2.486 ( -0.230 3.213 0.000) 3.221 2.486 ( 0.230 3.213 0.000) 3.221 2.579 ( -3.868 -0.207 0.000) 3.874 2.579 ( 3.868 -0.207 0.000) 3.874 2.803 ( -6.254 6.272 0.000) 8.857 2.803 ( 6.254 6.272 0.000) 8.857 2.913 ( -0.799 -0.559 0.000) 0.975 2.913 ( 0.799 -0.559 0.000) 0.975 3.088 ( -6.677 0.425 0.000) 6.691 3.088 ( 6.677 0.425 0.000) 6.691 3.101 ( -3.485 -1.740 0.000) 3.895 3.101 ( 3.485 -1.740 0.000) 3.895 3.406 ( -2.094 -1.764 0.000) 2.737 3.406 ( 2.094 -1.764 0.000) 2.737 3.829 ( -0.260 -2.851 0.000) 2.863 3.829 ( 0.260 -2.851 0.000) 2.863 4.187 ( -0.635 -3.763 0.000) 3.816 4.187 ( 0.635 -3.763 0.000) 3.816 4.677 ( -2.542 6.054 0.000) 6.566 4.677 ( 2.542 6.054 0.000) 6.566 4.711 ( -1.587 7.082 0.000) 7.257 4.711 ( 1.587 7.082 0.000) 7.257 5.015 ( -0.548 3.463 0.000) 3.506 5.015 ( 0.548 3.463 0.000) 3.506 5.125 ( -0.772 5.219 0.000) 5.276 5.125 ( 0.772 5.219 0.000) 5.276 5.190 ( -2.771 2.109 0.000) 3.482 5.190 ( 2.771 2.109 0.000) 3.482 5.428 ( -4.684 0.356 0.000) 4.698 5.428 ( 4.684 0.356 0.000) 4.698 6.403 ( -5.228 -3.956 0.000) 6.556 6.403 ( 5.228 -3.956 0.000) 6.556 6.589 ( -1.723 -4.584 0.000) 4.898 6.589 ( 1.723 -4.584 0.000) 4.898 6.856 ( -0.375 -4.094 0.000) 4.111 6.856 ( 0.375 -4.094 0.000) 4.111 6.936 ( -2.300 -4.837 0.000) 5.356 6.936 ( 2.300 -4.837 0.000) 5.356 7.567 ( -2.006 3.246 0.000) 3.816 7.567 ( 2.006 3.246 0.000) 3.816 7.795 ( -0.500 5.485 0.000) 5.508 7.795 ( 0.500 5.485 0.000) 5.508 7.925 ( -2.559 0.220 0.000) 2.568 7.925 ( 2.559 0.220 0.000) 2.568 8.050 ( -2.756 -3.169 0.000) 4.200 8.050 ( 2.756 -3.169 0.000) 4.200 8.743 ( -1.785 -1.155 0.000) 2.127 8.743 ( 1.785 -1.155 0.000) 2.127 8.868 ( -1.078 -0.548 0.000) 1.210 8.868 ( 1.078 -0.548 0.000) 1.210 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 21.111 0.000) 21.111 0.951 ( 0.000 23.031 0.000) 23.031 1.242 ( 0.000 6.827 0.000) 6.827 1.344 ( 0.000 13.497 0.000) 13.497 1.393 ( 0.000 5.106 0.000) 5.106 1.521 ( 0.000 33.465 0.000) 33.465 1.613 ( 0.000 11.949 0.000) 11.949 1.863 ( 0.000 1.807 0.000) 1.807 1.925 ( 0.000 0.671 0.000) 0.671 1.970 ( 0.000 4.556 0.000) 4.556 2.011 ( 0.000 4.561 0.000) 4.561 2.115 ( 0.000 -2.059 0.000) 2.059 2.144 ( 0.000 2.754 0.000) 2.754 2.166 ( 0.000 2.172 0.000) 2.172 2.179 ( 0.000 0.692 0.000) 0.692 2.213 ( 0.000 9.775 0.000) 9.775 2.294 ( 0.000 9.797 0.000) 9.797 2.300 ( 0.000 1.975 0.000) 1.975 2.353 ( 0.000 8.378 0.000) 8.378 2.359 ( 0.000 14.189 0.000) 14.189 2.467 ( 0.000 1.381 0.000) 1.381 2.508 ( 0.000 0.557 0.000) 0.557 2.534 ( 0.000 3.992 0.000) 3.992 2.637 ( 0.000 0.445 0.000) 0.445 2.653 ( 0.000 7.522 0.000) 7.522 2.659 ( 0.000 14.053 0.000) 14.053 2.683 ( 0.000 1.126 0.000) 1.126 2.887 ( 0.000 2.349 0.000) 2.349 2.953 ( 0.000 4.513 0.000) 4.513 3.063 ( 0.000 5.854 0.000) 5.854 3.112 ( 0.000 -0.225 0.000) 0.225 3.181 ( 0.000 4.408 0.000) 4.408 3.242 ( 0.000 -0.041 0.000) 0.041 3.335 ( 0.000 -1.967 0.000) 1.967 3.391 ( 0.000 -4.748 0.000) 4.748 3.401 ( 0.000 -6.458 0.000) 6.458 3.693 ( 0.000 -3.741 0.000) 3.741 3.710 ( 0.000 -1.443 0.000) 1.443 4.118 ( 0.000 -4.190 0.000) 4.190 4.163 ( 0.000 -4.978 0.000) 4.978 4.852 ( 0.000 3.216 0.000) 3.216 4.859 ( 0.000 3.727 0.000) 3.727 4.921 ( 0.000 12.104 0.000) 12.104 5.008 ( 0.000 14.594 0.000) 14.594 5.057 ( 0.000 1.479 0.000) 1.479 5.173 ( 0.000 4.225 0.000) 4.225 5.185 ( 0.000 -2.559 0.000) 2.559 5.196 ( 0.000 5.336 0.000) 5.336 5.216 ( 0.000 1.260 0.000) 1.260 5.247 ( 0.000 5.020 0.000) 5.020 5.651 ( 0.000 2.477 0.000) 2.477 5.817 ( 0.000 -4.035 0.000) 4.035 6.119 ( 0.000 0.356 0.000) 0.356 6.412 ( 0.000 -9.886 0.000) 9.886 6.444 ( 0.000 -11.074 0.000) 11.074 6.490 ( 0.000 -11.119 0.000) 11.119 6.625 ( 0.000 3.318 0.000) 3.318 6.677 ( 0.000 -0.474 0.000) 0.474 6.692 ( 0.000 -5.080 0.000) 5.080 6.760 ( 0.000 3.320 0.000) 3.320 7.347 ( 0.000 -0.563 0.000) 0.563 7.628 ( 0.000 -2.277 0.000) 2.277 7.725 ( 0.000 4.094 0.000) 4.094 7.817 ( 0.000 0.926 0.000) 0.926 7.961 ( 0.000 -1.827 0.000) 1.827 8.066 ( 0.000 10.040 0.000) 10.040 8.421 ( 0.000 -4.487 0.000) 4.487 8.455 ( 0.000 3.456 0.000) 3.456 8.553 ( 0.000 -1.632 0.000) 1.632 8.615 ( 0.000 -3.764 0.000) 3.764 8.718 ( 0.000 -0.203 0.000) 0.203 8.840 ( 0.000 -1.259 0.000) 1.259 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.715 22.196 0.000) 22.208 0.910 ( 6.887 18.139 0.000) 19.402 1.281 ( 4.917 8.836 0.000) 10.112 1.347 ( 1.505 10.507 0.000) 10.614 1.490 ( 8.707 4.246 0.000) 9.687 1.645 ( 8.356 18.929 0.000) 20.692 1.743 ( 9.759 15.249 0.000) 18.104 1.778 ( -3.989 7.333 0.000) 8.348 1.932 ( -2.447 1.497 0.000) 2.869 1.962 ( -4.404 3.949 0.000) 5.915 1.975 ( -9.878 0.155 0.000) 9.879 2.035 ( 5.384 6.541 0.000) 8.472 2.120 ( -0.990 3.426 0.000) 3.566 2.132 ( -4.742 -0.002 0.000) 4.742 2.198 ( -0.562 4.780 0.000) 4.813 2.221 ( 2.808 1.234 0.000) 3.068 2.268 ( -1.252 10.478 0.000) 10.552 2.333 ( -1.503 5.904 0.000) 6.092 2.350 ( 3.771 7.347 0.000) 8.258 2.400 ( 4.099 5.939 0.000) 7.216 2.477 ( 1.080 2.423 0.000) 2.653 2.548 ( 0.923 3.665 0.000) 3.779 2.585 ( 5.170 3.705 0.000) 6.360 2.610 ( -1.518 3.041 0.000) 3.399 2.628 ( -1.327 8.341 0.000) 8.446 2.667 ( -1.482 1.176 0.000) 1.892 2.756 ( 8.529 13.407 0.000) 15.890 2.876 ( -1.083 0.946 0.000) 1.438 2.931 ( -2.486 4.397 0.000) 5.051 3.009 ( -1.881 2.327 0.000) 2.992 3.169 ( -1.311 3.108 0.000) 3.373 3.172 ( -7.181 1.859 0.000) 7.417 3.186 ( 2.465 1.555 0.000) 2.914 3.313 ( -2.243 -1.950 0.000) 2.972 3.384 ( -1.268 -6.044 0.000) 6.175 3.387 ( -0.410 -2.358 0.000) 2.394 3.707 ( 1.498 -3.694 0.000) 3.986 3.731 ( 1.891 -1.835 0.000) 2.635 4.115 ( -0.242 -4.017 0.000) 4.024 4.151 ( -1.188 -4.677 0.000) 4.826 4.845 ( -0.794 3.485 0.000) 3.574 4.852 ( -0.429 4.415 0.000) 4.436 4.890 ( -2.671 12.269 0.000) 12.556 4.988 ( -2.298 14.218 0.000) 14.403 5.056 ( -0.064 1.633 0.000) 1.634 5.143 ( -2.292 3.781 0.000) 4.422 5.193 ( 0.378 1.141 0.000) 1.202 5.215 ( 2.298 2.105 0.000) 3.116 5.216 ( -1.004 1.753 0.000) 2.020 5.241 ( 0.367 5.363 0.000) 5.376 5.581 ( -6.504 3.573 0.000) 7.420 5.760 ( -6.739 -1.378 0.000) 6.879 6.119 ( 2.475 0.231 0.000) 2.486 6.401 ( -1.164 -8.982 0.000) 9.057 6.450 ( 0.454 -11.429 0.000) 11.438 6.471 ( -1.552 -9.722 0.000) 9.846 6.694 ( 4.281 -1.741 0.000) 4.622 6.704 ( 1.144 -5.298 0.000) 5.420 6.726 ( 4.606 -0.881 0.000) 4.689 6.795 ( 3.703 1.645 0.000) 4.052 7.393 ( 4.546 -0.859 0.000) 4.626 7.668 ( 4.057 -2.577 0.000) 4.807 7.722 ( -0.447 4.484 0.000) 4.507 7.827 ( 1.065 1.275 0.000) 1.661 7.938 ( -1.937 -2.391 0.000) 3.077 8.040 ( -2.556 8.792 0.000) 9.156 8.269 ( -9.578 -1.770 0.000) 9.741 8.358 ( -13.232 1.364 0.000) 13.302 8.570 ( 5.978 0.207 0.000) 5.982 8.657 ( 2.597 -2.174 0.000) 3.387 8.803 ( 4.285 -1.801 0.000) 4.648 8.856 ( 1.184 -1.238 0.000) 1.713 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 11.427 12.176 0.000) 16.699 1.084 ( 11.085 12.450 0.000) 16.670 1.423 ( 9.195 10.186 0.000) 13.722 1.436 ( 8.042 5.340 0.000) 9.654 1.556 ( -11.811 5.721 0.000) 13.124 1.634 ( -5.558 -1.955 0.000) 5.892 1.707 ( -2.104 8.496 0.000) 8.752 1.782 ( -1.309 9.588 0.000) 9.677 1.876 ( -8.849 0.021 0.000) 8.849 1.880 ( 0.520 7.450 0.000) 7.468 1.994 ( 5.088 10.160 0.000) 11.363 2.077 ( 0.176 0.976 0.000) 0.992 2.096 ( 3.055 6.140 0.000) 6.858 2.154 ( 5.013 9.981 0.000) 11.169 2.158 ( -3.418 3.801 0.000) 5.112 2.277 ( 3.908 5.296 0.000) 6.582 2.315 ( -1.076 5.602 0.000) 5.704 2.320 ( 7.954 5.921 0.000) 9.915 2.430 ( 4.163 5.369 0.000) 6.794 2.490 ( 4.877 4.325 0.000) 6.519 2.501 ( 0.214 2.718 0.000) 2.726 2.522 ( -4.082 0.709 0.000) 4.143 2.558 ( 0.107 5.194 0.000) 5.195 2.601 ( -1.392 7.870 0.000) 7.992 2.618 ( -2.961 1.691 0.000) 3.410 2.749 ( 8.414 10.474 0.000) 13.435 2.849 ( -6.228 6.037 0.000) 8.674 2.856 ( -0.339 -1.657 0.000) 1.692 2.938 ( 9.220 11.491 0.000) 14.732 3.003 ( -9.103 2.006 0.000) 9.321 3.010 ( 1.784 0.137 0.000) 1.790 3.132 ( -2.724 0.933 0.000) 2.879 3.150 ( -5.386 2.777 0.000) 6.060 3.249 ( -4.627 0.913 0.000) 4.716 3.371 ( -0.237 -4.343 0.000) 4.349 3.378 ( -0.556 -0.095 0.000) 0.564 3.745 ( 2.175 -3.115 0.000) 3.799 3.765 ( 1.386 -2.215 0.000) 2.613 4.111 ( -0.172 -3.736 0.000) 3.740 4.127 ( -1.145 -4.087 0.000) 4.244 4.829 ( -0.691 5.528 0.000) 5.571 4.844 ( -1.881 11.166 0.000) 11.323 4.849 ( 0.275 5.867 0.000) 5.873 4.928 ( -3.579 12.157 0.000) 12.673 5.060 ( 0.577 2.053 0.000) 2.133 5.108 ( -1.491 3.681 0.000) 3.972 5.188 ( -1.254 1.311 0.000) 1.814 5.196 ( -0.213 2.319 0.000) 2.328 5.258 ( 1.103 6.207 0.000) 6.304 5.269 ( 2.841 2.049 0.000) 3.503 5.459 ( -4.842 5.296 0.000) 7.176 5.602 ( -8.731 2.467 0.000) 9.073 6.207 ( 5.586 -3.720 0.000) 6.711 6.367 ( -2.549 -7.662 0.000) 8.075 6.450 ( -0.478 -8.810 0.000) 8.823 6.455 ( 0.015 -11.036 0.000) 11.036 6.729 ( 1.301 -5.579 0.000) 5.729 6.741 ( 1.100 -4.149 0.000) 4.292 6.819 ( 4.547 -1.537 0.000) 4.800 6.865 ( 2.636 -1.375 0.000) 2.973 7.499 ( 6.244 -0.672 0.000) 6.280 7.694 ( -2.957 3.887 0.000) 4.884 7.771 ( 6.653 -2.818 0.000) 7.225 7.859 ( 2.392 2.552 0.000) 3.497 7.918 ( 0.542 -2.108 0.000) 2.177 7.981 ( -3.532 6.305 0.000) 7.227 8.088 ( -9.359 -3.011 0.000) 9.831 8.133 ( -10.168 1.791 0.000) 10.325 8.667 ( 4.227 -0.208 0.000) 4.232 8.707 ( 2.258 -1.395 0.000) 2.654 8.846 ( 0.793 -0.942 0.000) 1.231 8.868 ( -0.100 -0.986 0.000) 0.991 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -5.067 2.706 0.000) 5.745 1.269 ( 5.067 2.706 0.000) 5.745 1.350 ( -0.112 9.412 0.000) 9.413 1.350 ( 0.112 9.412 0.000) 9.413 1.613 ( -0.203 3.839 0.000) 3.844 1.613 ( 0.203 3.839 0.000) 3.844 1.655 ( -1.495 5.650 0.000) 5.845 1.655 ( 1.495 5.650 0.000) 5.845 1.867 ( -6.473 9.068 0.000) 11.142 1.867 ( 6.473 9.068 0.000) 11.142 2.034 ( -4.978 4.975 0.000) 7.038 2.034 ( 4.978 4.975 0.000) 7.038 2.134 ( -0.654 1.530 0.000) 1.664 2.134 ( 0.654 1.530 0.000) 1.664 2.263 ( -4.853 7.076 0.000) 8.580 2.263 ( 4.853 7.076 0.000) 8.580 2.386 ( -6.967 3.277 0.000) 7.699 2.386 ( 6.967 3.277 0.000) 7.699 2.485 ( -2.673 4.813 0.000) 5.505 2.485 ( 2.673 4.813 0.000) 5.505 2.530 ( -0.385 2.699 0.000) 2.726 2.530 ( 0.385 2.699 0.000) 2.726 2.559 ( -1.056 6.738 0.000) 6.821 2.559 ( 1.056 6.738 0.000) 6.821 2.652 ( -9.163 11.104 0.000) 14.397 2.652 ( 9.163 11.104 0.000) 14.397 2.881 ( -3.161 -2.812 0.000) 4.231 2.881 ( 3.161 -2.812 0.000) 4.231 2.950 ( -8.531 8.094 0.000) 11.760 2.950 ( 8.531 8.094 0.000) 11.760 3.068 ( -3.816 -0.422 0.000) 3.840 3.068 ( 3.816 -0.422 0.000) 3.840 3.143 ( -6.132 5.439 0.000) 8.196 3.143 ( 6.132 5.439 0.000) 8.196 3.370 ( -0.189 -1.653 0.000) 1.663 3.370 ( 0.189 -1.653 0.000) 1.663 3.773 ( -0.619 -2.487 0.000) 2.563 3.773 ( 0.619 -2.487 0.000) 2.563 4.112 ( -0.398 -3.714 0.000) 3.736 4.112 ( 0.398 -3.714 0.000) 3.736 4.824 ( -0.273 8.544 0.000) 8.548 4.824 ( 0.273 8.544 0.000) 8.548 4.871 ( -2.202 8.772 0.000) 9.044 4.871 ( 2.202 8.772 0.000) 9.044 5.079 ( -1.456 2.767 0.000) 3.127 5.079 ( 1.456 2.767 0.000) 3.127 5.185 ( -0.689 1.604 0.000) 1.746 5.185 ( 0.689 1.604 0.000) 1.746 5.282 ( -1.239 5.740 0.000) 5.872 5.282 ( 1.239 5.740 0.000) 5.872 5.464 ( -5.187 3.800 0.000) 6.430 5.464 ( 5.187 3.800 0.000) 6.430 6.302 ( -4.330 -6.199 0.000) 7.561 6.302 ( 4.330 -6.199 0.000) 7.561 6.451 ( -0.335 -9.729 0.000) 9.735 6.451 ( 0.335 -9.729 0.000) 9.735 6.746 ( -0.424 -5.255 0.000) 5.272 6.746 ( 0.424 -5.255 0.000) 5.272 6.877 ( -1.374 -1.918 0.000) 2.359 6.877 ( 1.374 -1.918 0.000) 2.359 7.612 ( -5.475 1.153 0.000) 5.595 7.612 ( 5.475 1.153 0.000) 5.595 7.906 ( -5.044 2.070 0.000) 5.452 7.906 ( 5.044 2.070 0.000) 5.452 7.917 ( -1.331 0.936 0.000) 1.627 7.917 ( 1.331 0.936 0.000) 1.627 7.988 ( -4.326 -2.058 0.000) 4.790 7.988 ( 4.326 -2.058 0.000) 4.790 8.721 ( -1.163 -0.838 0.000) 1.433 8.721 ( 1.163 -0.838 0.000) 1.433 8.857 ( -0.710 -0.596 0.000) 0.927 8.857 ( 0.710 -0.596 0.000) 0.927 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.000 19.028 0.000) 19.028 1.363 ( 0.000 19.476 0.000) 19.476 1.419 ( 0.000 10.845 0.000) 10.845 1.522 ( 0.000 7.919 0.000) 7.919 1.565 ( 0.000 9.492 0.000) 9.492 1.830 ( 0.000 10.106 0.000) 10.106 1.918 ( 0.000 5.447 0.000) 5.447 1.950 ( 0.000 1.667 0.000) 1.667 2.018 ( 0.000 11.285 0.000) 11.285 2.047 ( 0.000 -4.045 0.000) 4.045 2.077 ( 0.000 6.536 0.000) 6.536 2.177 ( 0.000 1.692 0.000) 1.692 2.187 ( 0.000 0.839 0.000) 0.839 2.188 ( 0.000 1.176 0.000) 1.176 2.227 ( 0.000 18.882 0.000) 18.882 2.272 ( 0.000 -3.310 0.000) 3.310 2.334 ( 0.000 2.355 0.000) 2.355 2.433 ( 0.000 2.036 0.000) 2.036 2.451 ( 0.000 -3.051 0.000) 3.051 2.480 ( 0.000 -2.051 0.000) 2.051 2.531 ( 0.000 11.641 0.000) 11.641 2.566 ( 0.000 1.311 0.000) 1.311 2.653 ( 0.000 3.172 0.000) 3.172 2.703 ( 0.000 5.625 0.000) 5.625 2.732 ( 0.000 11.838 0.000) 11.838 2.773 ( 0.000 4.879 0.000) 4.879 2.933 ( 0.000 6.038 0.000) 6.038 3.002 ( 0.000 13.827 0.000) 13.827 3.079 ( 0.000 7.819 0.000) 7.819 3.171 ( 0.000 8.010 0.000) 8.010 3.201 ( 0.000 3.017 0.000) 3.017 3.221 ( 0.000 -4.063 0.000) 4.063 3.224 ( 0.000 -1.176 0.000) 1.176 3.282 ( 0.000 -0.504 0.000) 0.504 3.320 ( 0.000 4.493 0.000) 4.493 3.364 ( 0.000 2.066 0.000) 2.066 3.666 ( 0.000 0.653 0.000) 0.653 3.720 ( 0.000 2.301 0.000) 2.301 4.051 ( 0.000 -2.857 0.000) 2.857 4.071 ( 0.000 -4.566 0.000) 4.566 4.908 ( 0.000 2.588 0.000) 2.588 4.924 ( 0.000 2.793 0.000) 2.793 5.046 ( 0.000 -2.072 0.000) 2.072 5.120 ( 0.000 -4.010 0.000) 4.010 5.151 ( 0.000 11.224 0.000) 11.224 5.203 ( 0.000 5.593 0.000) 5.593 5.242 ( 0.000 1.442 0.000) 1.442 5.276 ( 0.000 6.184 0.000) 6.184 5.311 ( 0.000 6.312 0.000) 6.312 5.389 ( 0.000 9.516 0.000) 9.516 5.703 ( 0.000 2.424 0.000) 2.424 5.736 ( 0.000 -3.979 0.000) 3.979 6.138 ( 0.000 1.464 0.000) 1.464 6.191 ( 0.000 -13.778 0.000) 13.778 6.206 ( 0.000 -10.996 0.000) 10.996 6.291 ( 0.000 -9.003 0.000) 9.003 6.648 ( 0.000 -0.183 0.000) 0.183 6.681 ( 0.000 0.988 0.000) 0.988 6.696 ( 0.000 3.669 0.000) 3.669 6.815 ( 0.000 2.182 0.000) 2.182 7.343 ( 0.000 0.090 0.000) 0.090 7.578 ( 0.000 -2.852 0.000) 2.852 7.768 ( 0.000 0.568 0.000) 0.568 7.804 ( 0.000 -1.878 0.000) 1.878 7.931 ( 0.000 -1.225 0.000) 1.225 8.214 ( 0.000 4.802 0.000) 4.802 8.322 ( 0.000 -5.699 0.000) 5.699 8.532 ( 0.000 -4.714 0.000) 4.714 8.544 ( 0.000 5.356 0.000) 5.356 8.545 ( 0.000 1.148 0.000) 1.148 8.714 ( 0.000 -0.211 0.000) 0.211 8.822 ( 0.000 -0.730 0.000) 0.730 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 3.018 17.666 0.000) 17.922 1.314 ( -3.669 18.699 0.000) 19.055 1.480 ( 6.096 10.294 0.000) 11.963 1.560 ( -0.258 11.036 0.000) 11.039 1.585 ( 5.873 6.418 0.000) 8.700 1.849 ( -4.675 7.266 0.000) 8.640 1.893 ( 3.937 8.066 0.000) 8.976 1.941 ( -9.172 -1.738 0.000) 9.335 1.977 ( 1.483 2.152 0.000) 2.614 2.024 ( -1.006 6.637 0.000) 6.713 2.080 ( 0.903 7.168 0.000) 7.225 2.130 ( -6.137 0.097 0.000) 6.138 2.157 ( 0.253 1.523 0.000) 1.544 2.238 ( -0.431 0.059 0.000) 0.435 2.243 ( 2.920 1.559 0.000) 3.310 2.296 ( 6.669 15.203 0.000) 16.601 2.375 ( -0.030 -0.872 0.000) 0.872 2.411 ( -1.879 2.770 0.000) 3.347 2.446 ( 2.306 0.791 0.000) 2.438 2.490 ( 0.727 -1.491 0.000) 1.659 2.558 ( 3.242 11.732 0.000) 12.172 2.592 ( 2.503 2.503 0.000) 3.540 2.631 ( -2.377 0.768 0.000) 2.498 2.700 ( -1.044 3.823 0.000) 3.963 2.767 ( -0.460 5.127 0.000) 5.148 2.795 ( 5.837 12.575 0.000) 13.863 2.919 ( -2.834 2.891 0.000) 4.048 3.046 ( 4.770 13.419 0.000) 14.241 3.046 ( -3.168 6.734 0.000) 7.441 3.096 ( -2.855 9.098 0.000) 9.536 3.175 ( -4.346 -1.061 0.000) 4.474 3.233 ( 0.853 -0.578 0.000) 1.030 3.259 ( 0.657 -5.761 0.000) 5.798 3.289 ( 1.695 8.605 0.000) 8.771 3.297 ( -2.290 4.498 0.000) 5.047 3.391 ( 1.831 2.995 0.000) 3.511 3.678 ( 1.358 0.428 0.000) 1.424 3.729 ( 0.904 1.654 0.000) 1.885 4.050 ( -0.073 -2.824 0.000) 2.825 4.065 ( -0.594 -4.247 0.000) 4.288 4.902 ( 0.052 2.336 0.000) 2.337 4.935 ( 0.696 3.860 0.000) 3.922 5.053 ( 1.026 -1.510 0.000) 1.825 5.118 ( -2.934 11.063 0.000) 11.445 5.151 ( 2.607 -2.957 0.000) 3.942 5.179 ( -2.644 4.612 0.000) 5.316 5.208 ( -2.375 2.781 0.000) 3.657 5.298 ( 0.112 6.959 0.000) 6.960 5.318 ( 0.866 6.139 0.000) 6.200 5.369 ( -1.016 8.431 0.000) 8.492 5.658 ( -4.204 3.774 0.000) 5.649 5.713 ( -2.728 -2.969 0.000) 4.032 6.129 ( -0.371 0.572 0.000) 0.682 6.195 ( 0.427 -13.789 0.000) 13.796 6.205 ( -0.094 -10.799 0.000) 10.800 6.282 ( -0.938 -9.112 0.000) 9.160 6.653 ( 0.598 -0.415 0.000) 0.728 6.703 ( 0.323 1.777 0.000) 1.806 6.720 ( 3.634 0.294 0.000) 3.646 6.829 ( 1.389 1.557 0.000) 2.086 7.384 ( 4.194 -0.137 0.000) 4.196 7.612 ( 3.521 -3.130 0.000) 4.711 7.774 ( 0.326 0.925 0.000) 0.981 7.818 ( 1.483 -1.734 0.000) 2.282 7.897 ( -2.979 -1.757 0.000) 3.459 8.165 ( -4.621 3.763 0.000) 5.960 8.222 ( -8.591 -3.399 0.000) 9.238 8.358 ( -11.255 -0.961 0.000) 11.296 8.603 ( 4.461 3.049 0.000) 5.404 8.628 ( 3.923 -0.349 0.000) 3.939 8.776 ( 4.095 -1.119 0.000) 4.245 8.836 ( 1.164 -0.839 0.000) 1.435 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 1.528 14.556 0.000) 14.636 1.340 ( 4.986 13.280 0.000) 14.185 1.577 ( 2.522 9.211 0.000) 9.550 1.616 ( 3.576 3.975 0.000) 5.347 1.645 ( -0.046 8.801 0.000) 8.801 1.715 ( -7.785 10.326 0.000) 12.931 1.823 ( -0.421 4.080 0.000) 4.102 1.902 ( -5.202 2.814 0.000) 5.915 1.944 ( -5.920 4.393 0.000) 7.372 2.006 ( 5.893 8.647 0.000) 10.465 2.117 ( 3.457 3.007 0.000) 4.582 2.118 ( -0.563 3.980 0.000) 4.019 2.158 ( 0.881 3.123 0.000) 3.245 2.211 ( -2.718 2.035 0.000) 3.395 2.285 ( 1.641 1.350 0.000) 2.124 2.358 ( -1.470 -1.406 0.000) 2.034 2.394 ( 1.044 2.986 0.000) 3.163 2.421 ( 5.742 4.673 0.000) 7.403 2.498 ( 2.355 0.698 0.000) 2.457 2.516 ( 1.115 -0.281 0.000) 1.150 2.569 ( -3.409 1.277 0.000) 3.640 2.641 ( 1.764 2.921 0.000) 3.412 2.645 ( 4.001 9.054 0.000) 9.898 2.680 ( -0.416 4.670 0.000) 4.688 2.773 ( 2.364 5.196 0.000) 5.709 2.854 ( -2.540 7.323 0.000) 7.751 2.876 ( -0.259 3.140 0.000) 3.151 3.003 ( 1.358 8.252 0.000) 8.363 3.049 ( 0.413 5.230 0.000) 5.246 3.071 ( -6.531 5.951 0.000) 8.835 3.183 ( 5.033 12.542 0.000) 13.514 3.231 ( -4.105 8.800 0.000) 9.710 3.233 ( -1.409 2.102 0.000) 2.531 3.256 ( 0.875 0.062 0.000) 0.877 3.319 ( 1.087 2.792 0.000) 2.996 3.406 ( -0.639 3.283 0.000) 3.345 3.713 ( 2.042 -0.263 0.000) 2.059 3.746 ( 0.559 0.334 0.000) 0.651 4.048 ( -0.131 -2.848 0.000) 2.851 4.053 ( -0.519 -3.584 0.000) 3.621 4.924 ( 2.405 4.051 0.000) 4.711 4.956 ( 1.926 4.686 0.000) 5.067 5.055 ( -3.614 10.272 0.000) 10.889 5.085 ( 2.227 1.203 0.000) 2.531 5.107 ( -4.810 4.986 0.000) 6.928 5.165 ( -2.060 2.454 0.000) 3.204 5.194 ( 1.515 -1.166 0.000) 1.912 5.257 ( -3.140 6.998 0.000) 7.670 5.348 ( 2.388 5.430 0.000) 5.932 5.380 ( 1.255 6.569 0.000) 6.688 5.576 ( -3.567 5.848 0.000) 6.850 5.634 ( -5.122 0.708 0.000) 5.171 6.139 ( 1.371 -3.442 0.000) 3.705 6.193 ( -0.844 -10.426 0.000) 10.460 6.213 ( 0.966 -12.750 0.000) 12.787 6.259 ( -1.327 -10.091 0.000) 10.178 6.669 ( 0.946 -0.841 0.000) 1.266 6.701 ( -0.505 -0.231 0.000) 0.556 6.795 ( 3.843 -0.839 0.000) 3.933 6.854 ( 0.821 -0.164 0.000) 0.837 7.488 ( 6.589 -0.420 0.000) 6.602 7.704 ( 6.128 -3.792 0.000) 7.206 7.737 ( -4.976 0.817 0.000) 5.043 7.864 ( 3.282 -2.295 0.000) 4.005 7.873 ( 1.395 -1.806 0.000) 2.282 8.051 ( -8.563 -1.342 0.000) 8.667 8.064 ( -5.568 2.003 0.000) 5.918 8.149 ( -10.377 0.178 0.000) 10.379 8.679 ( 3.376 1.511 0.000) 3.699 8.694 ( 2.785 0.251 0.000) 2.796 8.828 ( 1.488 -0.942 0.000) 1.761 8.851 ( 0.175 -0.820 0.000) 0.838 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -4.701 7.031 0.000) 8.458 1.364 ( 4.701 7.031 0.000) 8.458 1.566 ( -3.341 12.091 0.000) 12.544 1.566 ( 3.341 12.091 0.000) 12.544 1.691 ( -6.181 6.307 0.000) 8.830 1.691 ( 6.181 6.307 0.000) 8.830 1.808 ( -7.665 7.040 0.000) 10.407 1.808 ( 7.665 7.040 0.000) 10.407 1.996 ( -7.734 5.028 0.000) 9.224 1.996 ( 7.734 5.028 0.000) 9.224 2.134 ( -4.419 5.294 0.000) 6.896 2.134 ( 4.419 5.294 0.000) 6.896 2.173 ( -0.829 2.641 0.000) 2.768 2.173 ( 0.829 2.641 0.000) 2.768 2.320 ( -2.260 -0.462 0.000) 2.307 2.320 ( 2.260 -0.462 0.000) 2.307 2.453 ( -4.580 1.518 0.000) 4.825 2.453 ( 4.580 1.518 0.000) 4.825 2.503 ( -2.906 0.842 0.000) 3.025 2.503 ( 2.906 0.842 0.000) 3.025 2.595 ( -4.245 1.066 0.000) 4.377 2.595 ( 4.245 1.066 0.000) 4.377 2.695 ( -0.603 7.123 0.000) 7.149 2.695 ( 0.603 7.123 0.000) 7.149 2.808 ( -3.437 -3.697 0.000) 5.047 2.808 ( 3.437 -3.697 0.000) 5.047 2.929 ( -7.852 13.771 0.000) 15.852 2.929 ( 7.852 13.771 0.000) 15.852 3.073 ( -1.191 6.454 0.000) 6.563 3.073 ( 1.191 6.454 0.000) 6.563 3.162 ( -0.298 8.554 0.000) 8.560 3.162 ( 0.298 8.554 0.000) 8.560 3.268 ( -0.353 6.412 0.000) 6.421 3.268 ( 0.353 6.412 0.000) 6.421 3.362 ( -3.555 2.205 0.000) 4.183 3.362 ( 3.555 2.205 0.000) 4.183 3.743 ( -0.923 -0.501 0.000) 1.050 3.743 ( 0.923 -0.501 0.000) 1.050 4.047 ( -0.124 -3.069 0.000) 3.071 4.047 ( 0.124 -3.069 0.000) 3.071 4.986 ( -3.745 7.631 0.000) 8.501 4.986 ( 3.745 7.631 0.000) 8.501 5.015 ( -4.380 5.151 0.000) 6.761 5.015 ( 4.380 5.151 0.000) 6.761 5.128 ( -2.134 2.908 0.000) 3.607 5.128 ( 2.134 2.908 0.000) 3.607 5.214 ( -1.251 2.303 0.000) 2.621 5.214 ( 1.251 2.303 0.000) 2.621 5.388 ( -0.944 5.578 0.000) 5.658 5.388 ( 0.944 5.578 0.000) 5.658 5.556 ( -2.016 4.762 0.000) 5.171 5.556 ( 2.016 4.762 0.000) 5.171 6.169 ( -1.586 -7.618 0.000) 7.781 6.169 ( 1.586 -7.618 0.000) 7.781 6.235 ( -1.279 -11.785 0.000) 11.854 6.235 ( 1.279 -11.785 0.000) 11.854 6.687 ( -0.914 -0.958 0.000) 1.323 6.687 ( 0.914 -0.958 0.000) 1.323 6.848 ( -1.599 -1.145 0.000) 1.967 6.848 ( 1.599 -1.145 0.000) 1.967 7.619 ( -6.980 -0.180 0.000) 6.982 7.619 ( 6.980 -0.180 0.000) 6.982 7.831 ( -6.537 -4.841 0.000) 8.134 7.831 ( 6.537 -4.841 0.000) 8.134 7.964 ( -5.698 -0.557 0.000) 5.725 7.964 ( 5.698 -0.557 0.000) 5.725 7.993 ( -4.478 1.972 0.000) 4.893 7.993 ( 4.478 1.972 0.000) 4.893 8.718 ( -0.472 0.644 0.000) 0.799 8.718 ( 0.472 0.644 0.000) 0.799 8.845 ( -0.616 -0.667 0.000) 0.908 8.845 ( 0.616 -0.667 0.000) 0.908 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.000 15.723 0.000) 15.723 1.633 ( 0.000 10.762 0.000) 10.762 1.677 ( 0.000 7.303 0.000) 7.303 1.690 ( 0.000 14.219 0.000) 14.219 1.711 ( 0.000 6.160 0.000) 6.160 1.969 ( 0.000 -0.534 0.000) 0.534 1.985 ( 0.000 -1.582 0.000) 1.582 1.985 ( 0.000 5.518 0.000) 5.518 2.022 ( 0.000 4.753 0.000) 4.753 2.182 ( 0.000 7.737 0.000) 7.737 2.194 ( 0.000 -3.554 0.000) 3.554 2.195 ( 0.000 0.410 0.000) 0.410 2.206 ( 0.000 4.803 0.000) 4.803 2.216 ( 0.000 1.311 0.000) 1.311 2.227 ( 0.000 5.121 0.000) 5.121 2.321 ( 0.000 -3.982 0.000) 3.982 2.387 ( 0.000 -2.145 0.000) 2.145 2.391 ( 0.000 -3.822 0.000) 3.822 2.432 ( 0.000 -2.774 0.000) 2.774 2.454 ( 0.000 4.912 0.000) 4.912 2.611 ( 0.000 2.621 0.000) 2.621 2.616 ( 0.000 -2.711 0.000) 2.711 2.802 ( 0.000 4.229 0.000) 4.229 2.833 ( 0.000 1.237 0.000) 1.237 2.867 ( 0.000 18.250 0.000) 18.250 2.965 ( 0.000 7.806 0.000) 7.806 2.968 ( 0.000 -0.399 0.000) 0.399 3.075 ( 0.000 -8.002 0.000) 8.002 3.094 ( 0.000 -5.526 0.000) 5.526 3.224 ( 0.000 1.265 0.000) 1.265 3.230 ( 0.000 8.814 0.000) 8.814 3.233 ( 0.000 5.448 0.000) 5.448 3.429 ( 0.000 15.146 0.000) 15.146 3.449 ( 0.000 6.308 0.000) 6.308 3.454 ( 0.000 8.113 0.000) 8.113 3.464 ( 0.000 11.712 0.000) 11.712 3.708 ( 0.000 3.559 0.000) 3.559 3.780 ( 0.000 3.528 0.000) 3.528 3.987 ( 0.000 -4.184 0.000) 4.184 4.003 ( 0.000 -2.253 0.000) 2.253 4.950 ( 0.000 1.591 0.000) 1.591 4.950 ( 0.000 -0.699 0.000) 0.699 5.011 ( 0.000 -0.499 0.000) 0.499 5.039 ( 0.000 -3.926 0.000) 3.926 5.263 ( 0.000 1.315 0.000) 1.315 5.275 ( 0.000 2.482 0.000) 2.482 5.349 ( 0.000 8.474 0.000) 8.474 5.395 ( 0.000 5.950 0.000) 5.950 5.432 ( 0.000 6.178 0.000) 6.178 5.555 ( 0.000 6.510 0.000) 6.510 5.675 ( 0.000 -2.211 0.000) 2.211 5.732 ( 0.000 0.561 0.000) 0.561 5.948 ( 0.000 -10.877 0.000) 10.877 6.005 ( 0.000 -9.508 0.000) 9.508 6.157 ( 0.000 -4.593 0.000) 4.593 6.165 ( 0.000 1.097 0.000) 1.097 6.670 ( 0.000 2.195 0.000) 2.195 6.712 ( 0.000 2.017 0.000) 2.017 6.761 ( 0.000 2.989 0.000) 2.989 6.842 ( 0.000 0.661 0.000) 0.661 7.352 ( 0.000 0.845 0.000) 0.845 7.521 ( 0.000 -3.017 0.000) 3.017 7.759 ( 0.000 -1.177 0.000) 1.177 7.761 ( 0.000 -2.236 0.000) 2.236 7.917 ( 0.000 -0.079 0.000) 0.079 8.207 ( 0.000 -6.125 0.000) 6.125 8.257 ( 0.000 0.502 0.000) 0.502 8.438 ( 0.000 -4.893 0.000) 4.893 8.594 ( 0.000 3.373 0.000) 3.373 8.644 ( 0.000 4.606 0.000) 4.606 8.710 ( 0.000 -0.223 0.000) 0.223 8.807 ( 0.000 -0.864 0.000) 0.864 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.356 14.800 0.000) 14.804 1.597 ( -5.151 10.596 0.000) 11.781 1.634 ( 1.607 6.387 0.000) 6.586 1.745 ( 5.283 8.285 0.000) 9.826 1.774 ( 2.147 11.250 0.000) 11.453 1.929 ( -2.783 1.559 0.000) 3.190 1.978 ( -2.511 3.151 0.000) 4.029 2.003 ( 0.541 -0.165 0.000) 0.566 2.010 ( 0.112 6.493 0.000) 6.494 2.138 ( -2.957 0.910 0.000) 3.094 2.146 ( -2.146 3.252 0.000) 3.896 2.180 ( 0.296 5.370 0.000) 5.378 2.226 ( 1.235 5.244 0.000) 5.388 2.234 ( 1.300 -0.167 0.000) 1.311 2.277 ( 2.817 2.595 0.000) 3.830 2.317 ( -0.740 -4.558 0.000) 4.618 2.393 ( -0.160 -1.344 0.000) 1.353 2.431 ( 3.769 -1.775 0.000) 4.166 2.447 ( 1.491 -2.258 0.000) 2.706 2.454 ( 0.360 2.522 0.000) 2.547 2.597 ( -2.007 -2.500 0.000) 3.206 2.613 ( 0.630 1.544 0.000) 1.668 2.786 ( -1.843 3.639 0.000) 4.079 2.823 ( -4.614 5.077 0.000) 6.861 2.825 ( -0.742 0.844 0.000) 1.124 2.994 ( 1.867 6.548 0.000) 6.809 3.022 ( 4.786 12.751 0.000) 13.620 3.040 ( -2.558 -6.245 0.000) 6.748 3.114 ( 2.669 -5.572 0.000) 6.178 3.205 ( -1.575 3.986 0.000) 4.286 3.235 ( -0.075 8.765 0.000) 8.765 3.259 ( 2.473 2.434 0.000) 3.469 3.401 ( -0.933 14.026 0.000) 14.057 3.427 ( -0.406 8.202 0.000) 8.212 3.490 ( 0.964 11.152 0.000) 11.194 3.497 ( 1.898 7.260 0.000) 7.504 3.714 ( 0.603 3.072 0.000) 3.130 3.779 ( -0.145 3.105 0.000) 3.109 3.986 ( -0.024 -3.890 0.000) 3.890 4.001 ( -0.162 -2.365 0.000) 2.370 4.931 ( 0.715 0.634 0.000) 0.955 4.986 ( -0.247 0.265 0.000) 0.362 5.026 ( 4.912 0.282 0.000) 4.920 5.100 ( 4.399 -1.894 0.000) 4.789 5.223 ( -3.324 1.498 0.000) 3.646 5.254 ( -2.773 2.009 0.000) 3.424 5.313 ( -2.520 8.365 0.000) 8.736 5.428 ( 1.853 6.282 0.000) 6.549 5.437 ( 0.597 6.082 0.000) 6.111 5.537 ( -1.843 7.617 0.000) 7.837 5.661 ( -1.355 -2.177 0.000) 2.564 5.710 ( -2.179 1.493 0.000) 2.642 5.949 ( 0.197 -11.181 0.000) 11.182 6.006 ( 0.163 -9.508 0.000) 9.509 6.122 ( -3.258 -3.464 0.000) 4.755 6.149 ( -1.987 -2.467 0.000) 3.168 6.673 ( 0.353 2.135 0.000) 2.164 6.737 ( 2.347 1.314 0.000) 2.690 6.746 ( -1.284 2.539 0.000) 2.845 6.849 ( 0.504 0.494 0.000) 0.705 7.388 ( 3.753 0.571 0.000) 3.796 7.550 ( 3.072 -3.200 0.000) 4.436 7.764 ( 0.728 -1.547 0.000) 1.710 7.780 ( 1.576 -1.982 0.000) 2.532 7.877 ( -3.740 -0.095 0.000) 3.742 8.140 ( -6.311 -4.888 0.000) 7.982 8.195 ( -5.779 0.150 0.000) 5.781 8.322 ( -9.480 -2.719 0.000) 9.862 8.648 ( 3.921 2.089 0.000) 4.443 8.671 ( 2.445 3.571 0.000) 4.328 8.758 ( 3.559 -0.850 0.000) 3.659 8.819 ( 0.991 -1.007 0.000) 1.413 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -2.284 10.169 0.000) 10.422 1.561 ( -2.120 9.063 0.000) 9.307 1.697 ( 4.424 5.420 0.000) 6.996 1.787 ( -0.146 11.833 0.000) 11.834 1.823 ( 2.803 7.591 0.000) 8.092 1.907 ( -2.513 5.410 0.000) 5.965 1.908 ( -4.276 6.704 0.000) 7.952 1.981 ( -3.619 2.770 0.000) 4.558 1.986 ( 3.443 5.668 0.000) 6.632 2.149 ( 2.203 2.888 0.000) 3.632 2.168 ( 3.786 1.390 0.000) 4.034 2.209 ( 2.092 5.597 0.000) 5.976 2.227 ( -2.069 4.961 0.000) 5.375 2.246 ( 0.033 1.513 0.000) 1.513 2.291 ( -1.098 -0.233 0.000) 1.122 2.296 ( -1.185 -4.169 0.000) 4.334 2.400 ( 1.752 0.397 0.000) 1.797 2.478 ( 1.908 0.443 0.000) 1.959 2.484 ( 1.933 -1.270 0.000) 2.313 2.498 ( 2.831 -1.257 0.000) 3.097 2.544 ( -3.083 -2.355 0.000) 3.880 2.653 ( 3.581 -0.208 0.000) 3.587 2.709 ( -6.626 -0.774 0.000) 6.671 2.749 ( -1.428 1.370 0.000) 1.979 2.807 ( -1.135 0.899 0.000) 1.448 2.922 ( -6.571 1.565 0.000) 6.755 3.073 ( 2.796 0.353 0.000) 2.818 3.097 ( 2.105 6.848 0.000) 7.164 3.191 ( 0.198 4.033 0.000) 4.038 3.201 ( 6.133 6.715 0.000) 9.094 3.221 ( -0.977 7.097 0.000) 7.164 3.305 ( 2.044 4.443 0.000) 4.891 3.415 ( 2.246 10.443 0.000) 10.682 3.426 ( 0.044 10.193 0.000) 10.193 3.482 ( -1.733 10.175 0.000) 10.321 3.507 ( -0.912 7.432 0.000) 7.488 3.732 ( 1.229 2.127 0.000) 2.457 3.772 ( -0.645 2.194 0.000) 2.287 3.987 ( 0.130 -3.286 0.000) 3.289 3.996 ( -0.331 -2.597 0.000) 2.618 4.978 ( 4.105 1.525 0.000) 4.379 5.007 ( 2.529 0.661 0.000) 2.614 5.131 ( 5.588 3.465 0.000) 6.576 5.150 ( -4.352 1.347 0.000) 4.556 5.180 ( -4.767 1.422 0.000) 4.974 5.188 ( 5.052 1.028 0.000) 5.155 5.262 ( -2.748 8.300 0.000) 8.743 5.413 ( -4.327 7.555 0.000) 8.707 5.458 ( 1.751 5.739 0.000) 6.000 5.514 ( 0.017 7.286 0.000) 7.286 5.632 ( -1.534 -0.771 0.000) 1.717 5.662 ( -2.620 2.852 0.000) 3.872 5.960 ( 1.100 -11.554 0.000) 11.606 6.014 ( 0.852 -9.091 0.000) 9.131 6.051 ( -3.783 -6.795 0.000) 7.777 6.098 ( -3.124 -5.417 0.000) 6.253 6.683 ( 0.711 2.022 0.000) 2.144 6.721 ( -1.297 2.083 0.000) 2.454 6.788 ( 2.815 0.040 0.000) 2.815 6.852 ( -0.352 -0.179 0.000) 0.395 7.485 ( 6.308 0.089 0.000) 6.308 7.632 ( 5.432 -3.623 0.000) 6.529 7.739 ( -5.361 -0.325 0.000) 5.371 7.798 ( 0.039 -3.432 0.000) 3.432 7.853 ( 3.086 -0.711 0.000) 3.166 8.014 ( -5.527 -2.684 0.000) 6.144 8.071 ( -6.953 -0.632 0.000) 6.982 8.138 ( -9.276 -1.377 0.000) 9.378 8.714 ( 2.716 1.526 0.000) 3.115 8.718 ( 2.163 2.184 0.000) 3.073 8.809 ( 1.761 -1.030 0.000) 2.041 8.833 ( 0.286 -1.072 0.000) 1.109 ======================= Grid point 31 (20/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -1.545 8.479 0.000) 8.618 1.518 ( 1.545 8.479 0.000) 8.618 1.773 ( -2.575 8.002 0.000) 8.406 1.773 ( 2.575 8.002 0.000) 8.406 1.850 ( -0.329 7.769 0.000) 7.776 1.850 ( 0.329 7.769 0.000) 7.776 1.900 ( -4.214 5.706 0.000) 7.093 1.900 ( 4.214 5.706 0.000) 7.093 2.116 ( -7.774 7.096 0.000) 10.526 2.116 ( 7.774 7.096 0.000) 10.526 2.193 ( -1.476 0.625 0.000) 1.603 2.193 ( 1.476 0.625 0.000) 1.603 2.242 ( -0.592 1.785 0.000) 1.880 2.242 ( 0.592 1.785 0.000) 1.880 2.287 ( -0.056 -0.861 0.000) 0.863 2.287 ( 0.056 -0.861 0.000) 0.863 2.450 ( -3.432 -0.012 0.000) 3.432 2.450 ( 3.432 -0.012 0.000) 3.432 2.513 ( -1.496 -0.916 0.000) 1.754 2.513 ( 1.496 -0.916 0.000) 1.754 2.579 ( -5.851 -1.266 0.000) 5.986 2.579 ( 5.851 -1.266 0.000) 5.986 2.734 ( -1.939 -3.182 0.000) 3.727 2.734 ( 1.939 -3.182 0.000) 3.727 2.809 ( -3.484 3.985 0.000) 5.293 2.809 ( 3.484 3.985 0.000) 5.293 3.105 ( -0.707 3.161 0.000) 3.239 3.105 ( 0.707 3.161 0.000) 3.239 3.204 ( -0.909 4.009 0.000) 4.111 3.204 ( 0.909 4.009 0.000) 4.111 3.302 ( -3.301 8.730 0.000) 9.333 3.302 ( 3.301 8.730 0.000) 9.333 3.440 ( -1.979 10.896 0.000) 11.074 3.440 ( 1.979 10.896 0.000) 11.074 3.468 ( -2.869 7.362 0.000) 7.902 3.468 ( 2.869 7.362 0.000) 7.902 3.755 ( -1.164 1.701 0.000) 2.061 3.755 ( 1.164 1.701 0.000) 2.061 3.991 ( -0.249 -2.841 0.000) 2.852 3.991 ( 0.249 -2.841 0.000) 2.852 5.066 ( -4.551 1.106 0.000) 4.683 5.066 ( 4.551 1.106 0.000) 4.683 5.082 ( -5.331 1.795 0.000) 5.625 5.082 ( 5.331 1.795 0.000) 5.625 5.211 ( -3.011 5.959 0.000) 6.676 5.211 ( 3.011 5.959 0.000) 6.676 5.301 ( -6.661 5.984 0.000) 8.954 5.301 ( 6.661 5.984 0.000) 8.954 5.499 ( -2.060 5.854 0.000) 6.206 5.499 ( 2.060 5.854 0.000) 6.206 5.624 ( -1.075 2.142 0.000) 2.397 5.624 ( 1.075 2.142 0.000) 2.397 5.992 ( -2.401 -10.472 0.000) 10.743 5.992 ( 2.401 -10.472 0.000) 10.743 6.044 ( -2.364 -7.720 0.000) 8.074 6.044 ( 2.364 -7.720 0.000) 8.074 6.699 ( -1.001 1.962 0.000) 2.202 6.699 ( 1.001 1.962 0.000) 2.202 6.832 ( -1.752 -0.558 0.000) 1.839 6.832 ( 1.752 -0.558 0.000) 1.839 7.614 ( -7.158 -0.170 0.000) 7.160 7.614 ( 7.158 -0.170 0.000) 7.160 7.743 ( -5.723 -4.133 0.000) 7.059 7.743 ( 5.723 -4.133 0.000) 7.059 7.945 ( -6.198 -1.095 0.000) 6.294 7.945 ( 6.198 -1.095 0.000) 6.294 8.002 ( -4.373 -0.906 0.000) 4.465 8.002 ( 4.373 -0.906 0.000) 4.465 8.741 ( -0.007 1.435 0.000) 1.435 8.741 ( 0.007 1.435 0.000) 1.435 8.829 ( -0.599 -0.958 0.000) 1.130 8.829 ( 0.599 -0.958 0.000) 1.130 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.000 2.053 0.000) 2.053 1.800 ( 0.000 4.566 0.000) 4.566 1.821 ( 0.000 5.502 0.000) 5.502 1.840 ( 0.000 12.084 0.000) 12.084 1.902 ( 0.000 7.183 0.000) 7.183 1.937 ( 0.000 0.087 0.000) 0.087 2.017 ( 0.000 4.530 0.000) 4.530 2.033 ( 0.000 0.059 0.000) 0.059 2.081 ( 0.000 1.105 0.000) 1.105 2.148 ( 0.000 -2.074 0.000) 2.074 2.201 ( 0.000 0.479 0.000) 0.479 2.210 ( 0.000 -6.456 0.000) 6.456 2.220 ( 0.000 -1.843 0.000) 1.843 2.243 ( 0.000 -0.591 0.000) 0.591 2.316 ( 0.000 5.209 0.000) 5.209 2.328 ( 0.000 2.943 0.000) 2.943 2.364 ( 0.000 -0.861 0.000) 0.861 2.375 ( 0.000 -2.714 0.000) 2.714 2.382 ( 0.000 4.563 0.000) 4.563 2.503 ( 0.000 0.696 0.000) 0.696 2.610 ( 0.000 2.919 0.000) 2.919 2.667 ( 0.000 3.363 0.000) 3.363 2.804 ( 0.000 -3.619 0.000) 3.619 2.850 ( 0.000 -1.994 0.000) 1.994 2.934 ( 0.000 -3.189 0.000) 3.189 2.939 ( 0.000 -2.117 0.000) 2.117 2.946 ( 0.000 -3.127 0.000) 3.127 3.020 ( 0.000 -0.914 0.000) 0.914 3.226 ( 0.000 11.573 0.000) 11.573 3.263 ( 0.000 2.253 0.000) 2.253 3.298 ( 0.000 1.430 0.000) 1.430 3.355 ( 0.000 3.956 0.000) 3.956 3.577 ( 0.000 5.879 0.000) 5.879 3.594 ( 0.000 5.432 0.000) 5.432 3.655 ( 0.000 7.675 0.000) 7.675 3.667 ( 0.000 8.244 0.000) 8.244 3.796 ( 0.000 5.015 0.000) 5.015 3.847 ( 0.000 3.271 0.000) 3.271 3.912 ( 0.000 -3.401 0.000) 3.401 3.958 ( 0.000 -2.460 0.000) 2.460 4.921 ( 0.000 -1.395 0.000) 1.395 4.943 ( 0.000 -2.211 0.000) 2.211 5.008 ( 0.000 0.677 0.000) 0.677 5.019 ( 0.000 0.536 0.000) 0.536 5.287 ( 0.000 1.246 0.000) 1.246 5.306 ( 0.000 0.787 0.000) 0.787 5.481 ( 0.000 5.137 0.000) 5.137 5.497 ( 0.000 4.303 0.000) 4.303 5.547 ( 0.000 5.726 0.000) 5.726 5.626 ( 0.000 1.197 0.000) 1.197 5.646 ( 0.000 -1.056 0.000) 1.056 5.728 ( 0.000 -1.070 0.000) 1.070 5.783 ( 0.000 -5.886 0.000) 5.886 5.849 ( 0.000 -6.415 0.000) 6.415 6.116 ( 0.000 0.090 0.000) 0.090 6.170 ( 0.000 -0.749 0.000) 0.749 6.719 ( 0.000 2.499 0.000) 2.499 6.748 ( 0.000 1.320 0.000) 1.320 6.809 ( 0.000 2.005 0.000) 2.005 6.846 ( 0.000 -0.125 0.000) 0.125 7.376 ( 0.000 1.637 0.000) 1.637 7.464 ( 0.000 -2.817 0.000) 2.817 7.726 ( 0.000 -1.255 0.000) 1.255 7.733 ( 0.000 -1.290 0.000) 1.290 7.934 ( 0.000 1.999 0.000) 1.999 8.091 ( 0.000 -5.674 0.000) 5.674 8.262 ( 0.000 0.466 0.000) 0.466 8.350 ( 0.000 -4.081 0.000) 4.081 8.654 ( 0.000 2.515 0.000) 2.515 8.704 ( 0.000 -0.468 0.000) 0.468 8.716 ( 0.000 2.902 0.000) 2.902 8.787 ( 0.000 -1.217 0.000) 1.217 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.17 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -1.629 4.133 0.000) 4.442 1.758 ( -4.271 6.952 0.000) 8.159 1.795 ( -1.769 4.468 0.000) 4.805 1.875 ( 4.063 8.093 0.000) 9.056 1.943 ( 1.119 2.057 0.000) 2.342 1.977 ( 3.157 1.288 0.000) 3.410 2.001 ( -1.422 3.474 0.000) 3.754 2.032 ( 1.703 5.525 0.000) 5.781 2.108 ( 1.417 2.334 0.000) 2.731 2.146 ( -0.439 -1.034 0.000) 1.124 2.181 ( -1.801 1.639 0.000) 2.436 2.208 ( 0.321 -5.607 0.000) 5.616 2.225 ( 0.856 -1.918 0.000) 2.100 2.238 ( -0.410 -0.372 0.000) 0.553 2.306 ( -0.901 3.879 0.000) 3.982 2.350 ( 1.610 2.013 0.000) 2.578 2.398 ( 1.485 3.243 0.000) 3.567 2.399 ( 3.311 -1.751 0.000) 3.745 2.402 ( 2.694 -2.001 0.000) 3.356 2.483 ( -1.584 0.696 0.000) 1.730 2.591 ( -1.951 2.752 0.000) 3.374 2.655 ( -0.899 2.952 0.000) 3.086 2.783 ( -2.690 -3.606 0.000) 4.499 2.805 ( -4.129 -3.228 0.000) 5.241 2.855 ( -3.729 1.141 0.000) 3.899 2.950 ( 1.641 -0.794 0.000) 1.823 3.008 ( 2.383 -5.452 0.000) 5.950 3.042 ( 0.815 -0.933 0.000) 1.238 3.257 ( -0.445 1.976 0.000) 2.026 3.283 ( 5.314 10.522 0.000) 11.788 3.294 ( 0.553 0.775 0.000) 0.952 3.371 ( 1.229 4.782 0.000) 4.937 3.584 ( 0.962 6.932 0.000) 6.999 3.621 ( -2.501 8.523 0.000) 8.882 3.624 ( 2.146 4.943 0.000) 5.389 3.671 ( -0.577 6.424 0.000) 6.450 3.791 ( -0.337 4.541 0.000) 4.554 3.840 ( -0.649 3.133 0.000) 3.200 3.917 ( 0.477 -3.192 0.000) 3.228 3.954 ( -0.435 -2.638 0.000) 2.674 4.932 ( 1.848 -0.198 0.000) 1.858 4.958 ( 1.448 -1.750 0.000) 2.271 5.059 ( 5.828 1.734 0.000) 6.080 5.083 ( 5.735 -0.128 0.000) 5.736 5.250 ( -3.409 1.340 0.000) 3.663 5.277 ( -3.311 0.440 0.000) 3.340 5.447 ( -1.919 5.599 0.000) 5.919 5.527 ( 1.296 3.193 0.000) 3.446 5.550 ( 0.326 5.537 0.000) 5.547 5.625 ( -0.042 0.738 0.000) 0.739 5.647 ( -0.133 1.515 0.000) 1.521 5.719 ( -0.958 -0.555 0.000) 1.108 5.778 ( -0.423 -6.163 0.000) 6.178 5.850 ( 0.126 -6.509 0.000) 6.510 6.062 ( -5.579 -1.077 0.000) 5.682 6.122 ( -4.854 -1.866 0.000) 5.201 6.722 ( 0.352 2.568 0.000) 2.592 6.760 ( 1.257 0.841 0.000) 1.512 6.795 ( -1.257 2.335 0.000) 2.652 6.850 ( 0.091 -0.421 0.000) 0.431 7.407 ( 3.272 1.404 0.000) 3.561 7.491 ( 2.859 -2.865 0.000) 4.047 7.734 ( 0.797 -1.217 0.000) 1.455 7.744 ( 0.987 -1.572 0.000) 1.856 7.896 ( -3.616 2.039 0.000) 4.151 8.042 ( -4.725 -5.020 0.000) 6.894 8.195 ( -6.273 0.223 0.000) 6.277 8.263 ( -7.835 -3.083 0.000) 8.420 8.691 ( 3.075 2.014 0.000) 3.676 8.730 ( 1.309 2.484 0.000) 2.808 8.742 ( 3.002 -0.860 0.000) 3.122 8.797 ( 0.828 -1.299 0.000) 1.541 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -2.286 7.731 0.000) 8.062 1.703 ( -1.892 6.092 0.000) 6.379 1.780 ( 1.046 2.698 0.000) 2.893 1.907 ( -3.640 -2.929 0.000) 4.672 1.956 ( 3.414 5.970 0.000) 6.877 1.991 ( -0.856 8.312 0.000) 8.356 2.019 ( 1.802 4.783 0.000) 5.111 2.085 ( 3.737 4.287 0.000) 5.687 2.111 ( -0.923 6.475 0.000) 6.540 2.154 ( 1.632 -2.135 0.000) 2.687 2.163 ( -0.196 -0.529 0.000) 0.564 2.211 ( 0.143 -3.505 0.000) 3.508 2.225 ( -1.072 -1.170 0.000) 1.587 2.265 ( 2.868 -0.919 0.000) 3.012 2.286 ( -1.416 0.452 0.000) 1.486 2.344 ( -2.380 1.701 0.000) 2.925 2.435 ( 2.405 3.175 0.000) 3.983 2.463 ( 3.269 -0.880 0.000) 3.386 2.474 ( 2.686 -0.102 0.000) 2.688 2.474 ( 2.713 -0.115 0.000) 2.716 2.542 ( -3.080 2.860 0.000) 4.203 2.646 ( -0.392 -0.460 0.000) 0.605 2.698 ( -5.145 -0.185 0.000) 5.149 2.723 ( -3.995 -3.643 0.000) 5.406 2.827 ( 0.541 2.215 0.000) 2.280 2.950 ( -2.883 1.819 0.000) 3.409 3.044 ( 1.542 -6.009 0.000) 6.204 3.049 ( 0.997 -2.270 0.000) 2.479 3.261 ( 1.269 3.241 0.000) 3.480 3.339 ( 3.898 -0.417 0.000) 3.920 3.360 ( -0.455 6.772 0.000) 6.788 3.398 ( 2.999 6.498 0.000) 7.157 3.587 ( -0.406 7.247 0.000) 7.259 3.603 ( 0.806 7.363 0.000) 7.407 3.643 ( -2.000 5.446 0.000) 5.802 3.647 ( -0.195 5.386 0.000) 5.389 3.792 ( 0.533 4.004 0.000) 4.039 3.824 ( -0.941 3.147 0.000) 3.285 3.928 ( 0.586 -2.893 0.000) 2.952 3.945 ( -0.479 -2.814 0.000) 2.855 4.992 ( 4.253 0.269 0.000) 4.262 5.005 ( 3.610 -0.470 0.000) 3.641 5.171 ( -4.787 0.973 0.000) 4.885 5.193 ( -5.244 0.113 0.000) 5.246 5.198 ( 8.008 3.101 0.000) 8.588 5.225 ( 9.270 2.028 0.000) 9.489 5.406 ( -2.742 6.278 0.000) 6.850 5.519 ( -2.972 2.575 0.000) 3.933 5.563 ( 1.261 4.960 0.000) 5.118 5.623 ( -0.305 0.926 0.000) 0.975 5.645 ( 0.269 5.354 0.000) 5.361 5.694 ( -1.577 0.993 0.000) 1.864 5.774 ( 0.327 -7.348 0.000) 7.356 5.860 ( 1.238 -6.750 0.000) 6.863 5.926 ( -7.961 -4.617 0.000) 9.203 6.008 ( -6.467 -4.767 0.000) 8.034 6.732 ( 0.721 2.694 0.000) 2.789 6.770 ( -1.260 2.732 0.000) 3.009 6.790 ( 1.758 -0.109 0.000) 1.762 6.843 ( -0.770 -0.803 0.000) 1.113 7.494 ( 5.816 0.901 0.000) 5.886 7.568 ( 5.167 -2.917 0.000) 5.934 7.729 ( -3.995 -0.630 0.000) 4.044 7.744 ( -0.982 -1.993 0.000) 2.222 7.854 ( 1.266 0.978 0.000) 1.600 7.952 ( -3.205 -3.435 0.000) 4.698 8.059 ( -7.492 -0.232 0.000) 7.496 8.102 ( -8.445 -2.094 0.000) 8.701 8.744 ( 2.203 1.434 0.000) 2.629 8.756 ( 1.200 1.707 0.000) 2.087 8.789 ( 1.771 -1.072 0.000) 2.070 8.810 ( 0.392 -1.281 0.000) 1.340 ======================= Grid point 38 (24/56) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -0.459 7.590 0.000) 7.604 1.676 ( 0.459 7.590 0.000) 7.604 1.831 ( -3.926 -0.176 0.000) 3.930 1.831 ( 3.926 -0.176 0.000) 3.930 1.978 ( -0.245 6.327 0.000) 6.332 1.978 ( 0.245 6.327 0.000) 6.332 2.074 ( -3.056 8.598 0.000) 9.125 2.074 ( 3.056 8.598 0.000) 9.125 2.150 ( -1.947 -3.743 0.000) 4.219 2.150 ( 1.947 -3.743 0.000) 4.219 2.192 ( -2.377 -0.844 0.000) 2.522 2.192 ( 2.377 -0.844 0.000) 2.522 2.233 ( -2.800 1.290 0.000) 3.083 2.233 ( 2.800 1.290 0.000) 3.083 2.310 ( -1.659 -0.807 0.000) 1.845 2.310 ( 1.659 -0.807 0.000) 1.845 2.482 ( -2.831 3.521 0.000) 4.517 2.482 ( 2.831 3.521 0.000) 4.517 2.495 ( -0.283 0.655 0.000) 0.713 2.495 ( 0.283 0.655 0.000) 0.713 2.571 ( -5.688 -0.067 0.000) 5.689 2.571 ( 5.688 -0.067 0.000) 5.689 2.673 ( -1.178 -3.319 0.000) 3.521 2.673 ( 1.178 -3.319 0.000) 3.521 2.873 ( -4.051 3.325 0.000) 5.241 2.873 ( 4.051 3.325 0.000) 5.241 3.062 ( -0.178 -5.056 0.000) 5.060 3.062 ( 0.178 -5.056 0.000) 5.060 3.309 ( -3.467 5.614 0.000) 6.599 3.309 ( 3.467 5.614 0.000) 6.599 3.408 ( -2.439 1.860 0.000) 3.067 3.408 ( 2.439 1.860 0.000) 3.067 3.609 ( -0.937 6.328 0.000) 6.397 3.609 ( 0.937 6.328 0.000) 6.397 3.621 ( -0.915 6.462 0.000) 6.526 3.621 ( 0.915 6.462 0.000) 6.526 3.807 ( -0.905 3.605 0.000) 3.717 3.807 ( 0.905 3.605 0.000) 3.717 3.937 ( -0.400 -2.774 0.000) 2.802 3.937 ( 0.400 -2.774 0.000) 2.802 5.079 ( -4.865 0.465 0.000) 4.887 5.079 ( 4.865 0.465 0.000) 4.887 5.091 ( -5.307 -0.094 0.000) 5.308 5.091 ( 5.307 -0.094 0.000) 5.308 5.331 ( -5.643 5.839 0.000) 8.120 5.331 ( 5.643 5.839 0.000) 8.120 5.404 ( -8.743 3.855 0.000) 9.555 5.404 ( 8.743 3.855 0.000) 9.555 5.599 ( -2.234 3.617 0.000) 4.251 5.599 ( 2.234 3.617 0.000) 4.251 5.663 ( -1.554 3.638 0.000) 3.956 5.663 ( 1.554 3.638 0.000) 3.956 5.807 ( -3.851 -8.320 0.000) 9.168 5.807 ( 3.851 -8.320 0.000) 9.168 5.907 ( -3.951 -6.771 0.000) 7.839 5.907 ( 3.951 -6.771 0.000) 7.839 6.749 ( -1.011 2.803 0.000) 2.980 6.749 ( 1.011 2.803 0.000) 2.980 6.822 ( -1.511 -0.763 0.000) 1.693 6.822 ( 1.511 -0.763 0.000) 1.693 7.615 ( -6.825 0.419 0.000) 6.838 7.615 ( 6.825 0.419 0.000) 6.838 7.675 ( -5.708 -2.855 0.000) 6.383 7.675 ( 5.708 -2.855 0.000) 6.383 7.930 ( -5.948 -0.281 0.000) 5.955 7.930 ( 5.948 -0.281 0.000) 5.955 7.971 ( -4.825 -1.927 0.000) 5.195 7.971 ( 4.825 -1.927 0.000) 5.195 8.767 ( -0.230 1.220 0.000) 1.242 8.767 ( 0.230 1.220 0.000) 1.242 8.809 ( -0.506 -1.100 0.000) 1.211 8.809 ( 0.506 -1.100 0.000) 1.211 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 0.000 -1.899 0.000) 1.899 1.793 ( 0.000 1.899 0.000) 1.899 1.920 ( 0.000 -4.098 0.000) 4.098 1.920 ( 0.000 4.098 0.000) 4.098 2.004 ( 0.000 -0.045 0.000) 0.045 2.004 ( 0.000 0.045 0.000) 0.045 2.062 ( 0.000 -2.670 0.000) 2.670 2.062 ( 0.000 2.670 0.000) 2.670 2.079 ( 0.000 -2.745 0.000) 2.745 2.079 ( 0.000 2.745 0.000) 2.745 2.151 ( 0.000 -3.369 0.000) 3.369 2.151 ( 0.000 3.369 0.000) 3.369 2.218 ( 0.000 -1.254 0.000) 1.254 2.218 ( 0.000 1.254 0.000) 1.254 2.352 ( 0.000 -0.138 0.000) 0.138 2.352 ( 0.000 0.138 0.000) 0.138 2.364 ( 0.000 -0.152 0.000) 0.152 2.364 ( 0.000 0.152 0.000) 0.152 2.475 ( 0.000 -3.713 0.000) 3.713 2.475 ( 0.000 3.713 0.000) 3.713 2.720 ( 0.000 -7.622 0.000) 7.622 2.720 ( 0.000 7.622 0.000) 7.622 2.733 ( 0.000 -3.356 0.000) 3.356 2.733 ( 0.000 3.356 0.000) 3.356 2.912 ( 0.000 -0.023 0.000) 0.023 2.912 ( 0.000 0.023 0.000) 0.023 2.971 ( 0.000 -3.398 0.000) 3.398 2.971 ( 0.000 3.399 0.000) 3.399 3.298 ( 0.000 -1.154 0.000) 1.154 3.298 ( 0.000 1.154 0.000) 1.154 3.368 ( 0.000 -3.063 0.000) 3.063 3.368 ( 0.000 3.063 0.000) 3.063 3.643 ( 0.000 -0.507 0.000) 0.507 3.643 ( 0.000 0.507 0.000) 0.507 3.739 ( 0.000 -1.019 0.000) 1.019 3.739 ( 0.000 1.019 0.000) 1.019 3.864 ( 0.000 -1.951 0.000) 1.951 3.864 ( 0.000 1.951 0.000) 1.951 3.906 ( 0.000 -2.924 0.000) 2.924 3.906 ( 0.000 2.924 0.000) 2.924 4.912 ( 0.000 -0.613 0.000) 0.613 4.912 ( 0.000 0.613 0.000) 0.613 5.021 ( 0.000 -0.356 0.000) 0.356 5.021 ( 0.000 0.357 0.000) 0.357 5.307 ( 0.000 -0.651 0.000) 0.651 5.307 ( 0.000 0.651 0.000) 0.651 5.540 ( 0.000 -0.499 0.000) 0.499 5.540 ( 0.000 0.499 0.000) 0.499 5.631 ( 0.000 -0.286 0.000) 0.286 5.631 ( 0.000 0.286 0.000) 0.286 5.653 ( 0.000 -5.311 0.000) 5.311 5.653 ( 0.000 5.311 0.000) 5.311 5.763 ( 0.000 -2.421 0.000) 2.421 5.763 ( 0.000 2.421 0.000) 2.421 6.141 ( 0.000 -1.896 0.000) 1.896 6.141 ( 0.000 1.896 0.000) 1.896 6.753 ( 0.000 -0.820 0.000) 0.820 6.753 ( 0.000 0.820 0.000) 0.820 6.837 ( 0.000 -0.874 0.000) 0.874 6.837 ( 0.000 0.874 0.000) 0.874 7.414 ( 0.000 -2.326 0.000) 2.326 7.414 ( 0.000 2.326 0.000) 2.326 7.716 ( 0.000 -0.247 0.000) 0.247 7.716 ( 0.000 0.247 0.000) 0.247 7.995 ( 0.000 -4.190 0.000) 4.190 7.995 ( 0.000 4.190 0.000) 4.190 8.287 ( 0.000 -2.288 0.000) 2.288 8.287 ( 0.000 2.288 0.000) 2.288 8.689 ( 0.000 -1.212 0.000) 1.212 8.689 ( 0.000 1.212 0.000) 1.212 8.760 ( 0.000 -1.737 0.000) 1.737 8.760 ( 0.000 1.737 0.000) 1.737 ======================= Grid point 44 (26/56) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -0.137 -2.246 0.000) 2.250 1.793 ( -0.137 2.246 0.000) 2.250 1.879 ( -3.238 -5.506 0.000) 6.387 1.879 ( -3.238 5.506 0.000) 6.387 2.012 ( 0.936 -2.398 0.000) 2.574 2.012 ( 0.936 2.398 0.000) 2.574 2.095 ( 2.142 -3.390 0.000) 4.010 2.095 ( 2.142 3.390 0.000) 4.010 2.095 ( 1.450 -2.579 0.000) 2.959 2.095 ( 1.450 2.579 0.000) 2.959 2.168 ( 1.767 -3.694 0.000) 4.095 2.168 ( 1.767 3.694 0.000) 4.095 2.214 ( -0.492 -1.662 0.000) 1.733 2.214 ( -0.492 1.662 0.000) 1.733 2.354 ( -1.353 -1.125 0.000) 1.760 2.354 ( -1.353 1.125 0.000) 1.760 2.380 ( 3.032 -0.276 0.000) 3.044 2.380 ( 3.032 0.276 0.000) 3.044 2.467 ( -0.194 -2.598 0.000) 2.605 2.467 ( -0.194 2.598 0.000) 2.605 2.691 ( -2.726 -6.693 0.000) 7.227 2.691 ( -2.726 6.693 0.000) 7.227 2.717 ( -1.785 -3.250 0.000) 3.708 2.717 ( -1.785 3.250 0.000) 3.708 2.908 ( -0.154 -4.475 0.000) 4.478 2.908 ( -0.154 4.475 0.000) 4.478 2.992 ( 1.468 -3.414 0.000) 3.716 2.992 ( 1.468 3.414 0.000) 3.716 3.288 ( -0.384 -1.151 0.000) 1.214 3.288 ( -0.384 1.151 0.000) 1.214 3.402 ( 2.973 -1.992 0.000) 3.579 3.402 ( 2.973 1.992 0.000) 3.579 3.664 ( 1.772 -1.069 0.000) 2.069 3.664 ( 1.772 1.069 0.000) 2.069 3.719 ( -2.076 -1.502 0.000) 2.562 3.719 ( -2.076 1.502 0.000) 2.562 3.863 ( 0.039 -2.792 0.000) 2.792 3.863 ( 0.039 2.792 0.000) 2.792 3.899 ( -0.646 -2.983 0.000) 3.052 3.899 ( -0.646 2.983 0.000) 3.052 4.935 ( 2.352 -0.616 0.000) 2.432 4.935 ( 2.352 0.616 0.000) 2.432 5.080 ( 6.158 -0.503 0.000) 6.178 5.080 ( 6.158 0.503 0.000) 6.178 5.272 ( -3.489 -0.823 0.000) 3.585 5.272 ( -3.489 0.823 0.000) 3.585 5.528 ( -1.043 -2.590 0.000) 2.792 5.528 ( -1.043 2.590 0.000) 2.793 5.648 ( 1.455 -1.396 0.000) 2.017 5.648 ( 1.455 1.396 0.000) 2.017 5.651 ( -0.218 -5.017 0.000) 5.022 5.651 ( -0.218 5.017 0.000) 5.022 5.759 ( -0.334 -2.736 0.000) 2.757 5.759 ( -0.334 2.736 0.000) 2.757 6.078 ( -6.466 -2.195 0.000) 6.829 6.078 ( -6.466 2.195 0.000) 6.829 6.759 ( 0.612 -1.055 0.000) 1.220 6.759 ( 0.612 1.055 0.000) 1.220 6.832 ( -0.549 -1.449 0.000) 1.549 6.832 ( -0.549 1.449 0.000) 1.549 7.442 ( 2.932 -2.220 0.000) 3.678 7.442 ( 2.932 2.220 0.000) 3.678 7.725 ( 0.758 -0.311 0.000) 0.819 7.725 ( 0.758 0.311 0.000) 0.819 7.954 ( -3.853 -3.919 0.000) 5.496 7.954 ( -3.853 3.919 0.000) 5.496 8.214 ( -6.835 -1.813 0.000) 7.071 8.214 ( -6.835 1.813 0.000) 7.071 8.722 ( 2.749 -1.244 0.000) 3.017 8.722 ( 2.749 1.244 0.000) 3.017 8.769 ( 0.861 -1.644 0.000) 1.856 8.769 ( 0.861 1.644 0.000) 1.856 ======================= Grid point 46 (27/56) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -0.168 -2.237 0.000) 2.243 1.789 ( -0.168 2.237 0.000) 2.243 1.824 ( -2.335 -5.675 0.000) 6.137 1.824 ( -2.335 5.675 0.000) 6.137 2.033 ( 1.211 -2.278 0.000) 2.580 2.033 ( 1.211 2.278 0.000) 2.580 2.105 ( -1.418 -4.107 0.000) 4.345 2.105 ( -1.418 4.107 0.000) 4.345 2.141 ( 3.609 -2.864 0.000) 4.607 2.141 ( 3.609 2.864 0.000) 4.607 2.204 ( 1.756 -4.980 0.000) 5.281 2.204 ( 1.756 4.980 0.000) 5.281 2.209 ( 0.255 -2.073 0.000) 2.089 2.209 ( 0.255 2.073 0.000) 2.089 2.307 ( -3.448 -2.661 0.000) 4.355 2.307 ( -3.448 2.661 0.000) 4.355 2.461 ( 5.188 -0.473 0.000) 5.209 2.461 ( 5.188 0.473 0.000) 5.209 2.487 ( 2.200 -1.201 0.000) 2.506 2.487 ( 2.200 1.201 0.000) 2.506 2.630 ( -3.466 -5.410 0.000) 6.426 2.630 ( -3.466 5.410 0.000) 6.426 2.666 ( -3.530 -2.500 0.000) 4.325 2.666 ( -3.530 2.500 0.000) 4.326 2.918 ( 1.363 -6.451 0.000) 6.593 2.918 ( 1.363 6.451 0.000) 6.593 2.997 ( -1.268 -2.871 0.000) 3.139 2.997 ( -1.268 2.871 0.000) 3.139 3.312 ( 3.274 -2.090 0.000) 3.884 3.312 ( 3.274 2.090 0.000) 3.884 3.442 ( 0.187 -1.428 0.000) 1.441 3.442 ( 0.187 1.428 0.000) 1.441 3.677 ( -1.564 -1.737 0.000) 2.337 3.677 ( -1.564 1.737 0.000) 2.337 3.688 ( 0.328 -1.194 0.000) 1.238 3.688 ( 0.328 1.194 0.000) 1.238 3.869 ( 0.542 -3.494 0.000) 3.536 3.869 ( 0.542 3.494 0.000) 3.536 3.887 ( -0.513 -3.159 0.000) 3.200 3.887 ( -0.513 3.159 0.000) 3.200 4.997 ( 4.172 -0.324 0.000) 4.184 4.997 ( 4.172 0.324 0.000) 4.184 5.187 ( -5.241 -0.624 0.000) 5.278 5.187 ( -5.241 0.624 0.000) 5.278 5.239 ( 10.110 -0.874 0.000) 10.147 5.239 ( 10.110 0.875 0.000) 10.147 5.500 ( -2.200 -3.415 0.000) 4.062 5.500 ( -2.200 3.415 0.000) 4.062 5.650 ( 0.346 -4.471 0.000) 4.485 5.650 ( 0.346 4.471 0.000) 4.485 5.673 ( 0.882 -2.371 0.000) 2.530 5.673 ( 0.882 2.371 0.000) 2.530 5.754 ( -0.016 -4.072 0.000) 4.072 5.754 ( -0.016 4.072 0.000) 4.072 5.919 ( -9.569 -3.616 0.000) 10.229 5.919 ( -9.569 3.616 0.000) 10.229 6.775 ( 1.032 -1.537 0.000) 1.852 6.775 ( 1.032 1.537 0.000) 1.852 6.817 ( -0.992 -1.970 0.000) 2.206 6.817 ( -0.992 1.970 0.000) 2.206 7.521 ( 5.347 -1.926 0.000) 5.683 7.521 ( 5.347 1.926 0.000) 5.683 7.723 ( -2.200 -0.259 0.000) 2.216 7.723 ( -2.200 0.259 0.000) 2.215 7.891 ( -1.112 -2.741 0.000) 2.958 7.891 ( -1.112 2.741 0.000) 2.958 8.068 ( -7.885 -1.188 0.000) 7.974 8.068 ( -7.885 1.188 0.000) 7.974 8.768 ( 1.841 -1.122 0.000) 2.156 8.768 ( 1.841 1.122 0.000) 2.156 8.785 ( 0.645 -1.347 0.000) 1.493 8.785 ( 0.645 1.347 0.000) 1.493 ======================= Grid point 48 (28/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -0.862 -4.088 0.000) 4.178 1.794 ( 0.862 -4.088 0.000) 4.178 1.794 ( -0.862 4.088 0.000) 4.178 1.794 ( 0.862 4.088 0.000) 4.178 2.064 ( -2.173 -3.457 0.000) 4.083 2.064 ( 2.173 -3.457 0.000) 4.083 2.064 ( -2.173 3.457 0.000) 4.083 2.064 ( 2.173 3.457 0.000) 4.083 2.206 ( -1.719 -2.297 0.000) 2.869 2.206 ( 1.719 -2.297 0.000) 2.869 2.206 ( -1.719 2.297 0.000) 2.869 2.206 ( 1.719 2.297 0.000) 2.869 2.238 ( -2.998 -5.026 0.000) 5.852 2.238 ( 2.998 -5.026 0.000) 5.852 2.238 ( -2.998 5.026 0.000) 5.852 2.238 ( 2.998 5.026 0.000) 5.852 2.529 ( -0.589 -1.290 0.000) 1.418 2.529 ( 0.589 -1.290 0.000) 1.418 2.529 ( -0.589 1.290 0.000) 1.418 2.529 ( 0.589 1.290 0.000) 1.418 2.597 ( -2.310 -4.196 0.000) 4.790 2.597 ( 2.310 -4.196 0.000) 4.790 2.597 ( -2.310 4.196 0.000) 4.790 2.597 ( 2.310 4.196 0.000) 4.790 2.956 ( -2.499 -5.301 0.000) 5.861 2.956 ( 2.499 -5.301 0.000) 5.861 2.956 ( -2.499 5.301 0.000) 5.861 2.956 ( 2.499 5.301 0.000) 5.861 3.394 ( -4.509 -2.906 0.000) 5.364 3.394 ( 4.509 -2.906 0.000) 5.364 3.394 ( -4.509 2.906 0.000) 5.364 3.394 ( 4.509 2.906 0.000) 5.364 3.677 ( -1.016 -0.533 0.000) 1.147 3.677 ( 1.016 -0.533 0.000) 1.147 3.677 ( -1.016 0.533 0.000) 1.147 3.677 ( 1.016 0.533 0.000) 1.147 3.879 ( -0.455 -3.410 0.000) 3.441 3.879 ( 0.455 -3.410 0.000) 3.441 3.879 ( -0.455 3.410 0.000) 3.441 3.879 ( 0.455 3.410 0.000) 3.441 5.087 ( -5.249 -0.356 0.000) 5.261 5.087 ( -5.249 0.356 0.000) 5.261 5.087 ( 5.249 -0.356 0.000) 5.261 5.087 ( 5.249 0.356 0.000) 5.261 5.417 ( -7.435 -2.530 0.000) 7.854 5.417 ( -7.435 2.530 0.000) 7.854 5.417 ( 7.435 -2.530 0.000) 7.854 5.417 ( 7.435 2.530 0.000) 7.854 5.670 ( -1.343 -5.033 0.000) 5.209 5.670 ( 1.343 -5.033 0.000) 5.209 5.670 ( -1.343 5.033 0.000) 5.209 5.670 ( 1.343 5.033 0.000) 5.209 5.778 ( -3.833 -6.434 0.000) 7.489 5.778 ( 3.833 -6.434 0.000) 7.489 5.778 ( -3.833 6.434 0.000) 7.489 5.778 ( 3.833 6.434 0.000) 7.489 6.796 ( -1.171 -1.943 0.000) 2.269 6.796 ( 1.171 -1.943 0.000) 2.269 6.796 ( -1.171 1.943 0.000) 2.269 6.796 ( 1.171 1.943 0.000) 2.269 7.633 ( -6.206 -1.498 0.000) 6.384 7.633 ( -6.206 1.498 0.000) 6.384 7.633 ( 6.206 -1.498 0.000) 6.384 7.633 ( 6.206 1.498 0.000) 6.384 7.939 ( -5.412 -1.178 0.000) 5.539 7.939 ( -5.412 1.178 0.000) 5.539 7.939 ( 5.412 -1.178 0.000) 5.539 7.939 ( 5.412 1.178 0.000) 5.539 8.788 ( -0.368 -1.047 0.000) 1.110 8.788 ( 0.368 -1.047 0.000) 1.110 8.788 ( -0.368 1.047 0.000) 1.110 8.788 ( 0.368 1.047 0.000) 1.110 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 0.000 22.058) 22.058 0.440 ( 0.000 0.000 21.836) 21.836 0.754 ( 0.000 0.000 37.597) 37.597 0.831 ( 0.000 0.000 -17.629) 17.629 0.850 ( 0.000 0.000 -20.371) 20.371 1.440 ( 0.000 0.000 -31.357) 31.357 1.487 ( 0.000 0.000 11.656) 11.656 1.561 ( 0.000 0.000 14.923) 14.923 1.714 ( 0.000 0.000 -11.221) 11.221 1.817 ( 0.000 0.000 -10.816) 10.816 1.869 ( 0.000 0.000 -0.023) 0.023 1.874 ( 0.000 0.000 -0.296) 0.296 1.951 ( 0.000 0.000 5.065) 5.065 2.048 ( 0.000 0.000 3.761) 3.761 2.064 ( 0.000 0.000 -4.567) 4.567 2.074 ( 0.000 0.000 2.522) 2.522 2.202 ( 0.000 0.000 -2.525) 2.525 2.207 ( 0.000 0.000 -3.220) 3.220 2.238 ( 0.000 0.000 5.022) 5.022 2.294 ( 0.000 0.000 -0.231) 0.231 2.368 ( 0.000 0.000 -1.782) 1.782 2.370 ( 0.000 0.000 -2.333) 2.333 2.447 ( 0.000 0.000 1.345) 1.345 2.459 ( 0.000 0.000 0.166) 0.166 2.627 ( 0.000 0.000 11.288) 11.288 2.679 ( 0.000 0.000 -0.198) 0.198 2.688 ( 0.000 0.000 5.040) 5.040 2.865 ( 0.000 0.000 -6.225) 6.225 2.960 ( 0.000 0.000 1.456) 1.456 2.963 ( 0.000 0.000 6.005) 6.005 3.058 ( 0.000 0.000 -5.457) 5.457 3.082 ( 0.000 0.000 -2.990) 2.990 3.332 ( 0.000 0.000 6.047) 6.047 3.455 ( 0.000 0.000 -6.308) 6.308 3.581 ( 0.000 0.000 3.124) 3.124 3.630 ( 0.000 0.000 -0.925) 0.925 3.897 ( 0.000 0.000 -0.339) 0.339 3.916 ( 0.000 0.000 -1.943) 1.943 4.289 ( 0.000 0.000 1.953) 1.953 4.316 ( 0.000 0.000 -0.686) 0.686 4.475 ( 0.000 0.000 0.463) 0.463 4.485 ( 0.000 0.000 -0.482) 0.482 4.764 ( 0.000 0.000 0.045) 0.045 4.765 ( 0.000 0.000 -0.023) 0.023 4.936 ( 0.000 0.000 0.521) 0.521 4.947 ( 0.000 0.000 -0.569) 0.569 5.084 ( 0.000 0.000 0.268) 0.268 5.090 ( 0.000 0.000 -0.224) 0.224 5.159 ( 0.000 0.000 0.918) 0.918 5.179 ( 0.000 0.000 -0.913) 0.913 5.664 ( 0.000 0.000 5.051) 5.051 5.796 ( 0.000 0.000 -7.704) 7.704 6.361 ( 0.000 0.000 8.196) 8.196 6.520 ( 0.000 0.000 -7.425) 7.425 6.554 ( 0.000 0.000 1.572) 1.572 6.598 ( 0.000 0.000 -2.941) 2.941 6.773 ( 0.000 0.000 5.768) 5.768 6.858 ( 0.000 0.000 -0.364) 0.364 6.933 ( 0.000 0.000 -0.213) 0.213 6.978 ( 0.000 0.000 -2.413) 2.413 7.448 ( 0.000 0.000 5.950) 5.950 7.519 ( 0.000 0.000 0.308) 0.308 7.526 ( 0.000 0.000 -0.329) 0.329 7.587 ( 0.000 0.000 -7.382) 7.382 7.733 ( 0.000 0.000 0.300) 0.300 7.739 ( 0.000 0.000 -0.280) 0.280 8.288 ( 0.000 0.000 7.147) 7.147 8.430 ( 0.000 0.000 -6.668) 6.668 8.647 ( 0.000 0.000 2.445) 2.445 8.683 ( 0.000 0.000 -1.241) 1.241 8.890 ( 0.000 0.000 0.250) 0.250 8.894 ( 0.000 0.000 -0.159) 0.159 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 13.210 0.000 15.246) 20.173 0.633 ( 17.154 0.000 14.396) 22.394 0.900 ( 6.786 0.000 -18.198) 19.422 0.951 ( 9.668 0.000 -17.063) 19.612 1.052 ( 25.266 0.000 25.918) 36.195 1.434 ( 5.878 0.000 0.024) 5.878 1.598 ( 3.450 0.000 13.427) 13.863 1.713 ( 15.604 0.000 -14.244) 21.127 1.738 ( -2.243 0.000 -3.889) 4.489 1.809 ( -2.761 0.000 -5.109) 5.807 1.847 ( -2.197 0.000 -0.320) 2.220 1.849 ( -3.963 0.000 -2.685) 4.787 1.869 ( -10.647 0.000 -3.088) 11.086 1.873 ( 1.589 0.000 -4.927) 5.177 2.061 ( 0.598 0.000 5.044) 5.079 2.155 ( 1.353 0.000 -2.736) 3.052 2.183 ( -4.342 0.000 4.846) 6.507 2.249 ( 4.653 0.000 1.906) 5.028 2.263 ( -3.813 0.000 -3.268) 5.022 2.313 ( 7.196 0.000 -3.430) 7.972 2.366 ( 1.293 0.000 1.238) 1.790 2.401 ( 1.232 0.000 -1.677) 2.080 2.433 ( -0.969 0.000 2.008) 2.230 2.463 ( -0.058 0.000 -0.914) 0.916 2.633 ( -1.062 0.000 2.325) 2.557 2.636 ( -2.814 0.000 2.117) 3.521 2.710 ( 2.891 0.000 8.509) 8.987 2.836 ( -3.707 0.000 -2.782) 4.635 2.951 ( -0.957 0.000 3.223) 3.362 2.996 ( 1.609 0.000 4.641) 4.912 3.037 ( -1.122 0.000 -5.353) 5.469 3.115 ( 1.317 0.000 -4.959) 5.131 3.255 ( -5.678 0.000 4.078) 6.991 3.353 ( -8.422 0.000 -5.201) 9.898 3.554 ( -4.020 0.000 4.134) 5.767 3.577 ( -4.190 0.000 3.327) 5.350 3.817 ( -0.974 0.000 2.281) 2.480 3.921 ( -3.230 0.000 -7.426) 8.097 4.281 ( -1.531 0.000 1.754) 2.328 4.305 ( -1.261 0.000 -0.700) 1.442 4.495 ( 2.044 0.000 0.458) 2.095 4.505 ( 2.039 0.000 -0.481) 2.095 4.743 ( -2.110 0.000 0.264) 2.126 4.748 ( -1.868 0.000 -0.240) 1.883 4.945 ( 0.891 0.000 0.402) 0.977 4.954 ( 0.649 0.000 -0.436) 0.782 5.079 ( -0.556 0.000 0.223) 0.600 5.083 ( -0.638 0.000 -0.192) 0.666 5.186 ( 1.096 0.000 0.494) 1.202 5.211 ( 2.291 0.000 -1.816) 2.924 5.561 ( -8.694 0.000 3.896) 9.527 5.655 ( -10.702 0.000 -4.535) 11.623 6.299 ( 2.320 0.000 11.854) 12.079 6.489 ( -0.963 0.000 -7.185) 7.249 6.640 ( 0.646 0.000 0.026) 0.646 6.650 ( 1.992 0.000 -1.048) 2.251 6.788 ( 2.757 0.000 4.064) 4.911 6.867 ( 2.580 0.000 -0.160) 2.585 6.926 ( -0.422 0.000 0.968) 1.056 7.016 ( 1.182 0.000 -4.876) 5.017 7.520 ( 0.060 0.000 0.268) 0.275 7.526 ( -0.035 0.000 -0.283) 0.285 7.638 ( 11.263 0.000 -5.768) 12.654 7.663 ( 7.075 0.000 -5.522) 8.975 7.733 ( 0.021 0.000 0.259) 0.260 7.739 ( -0.066 0.000 -0.243) 0.252 8.234 ( -4.264 0.000 7.591) 8.707 8.343 ( -6.919 0.000 -2.627) 7.401 8.658 ( 2.295 0.000 3.719) 4.370 8.702 ( 1.898 0.000 -1.191) 2.241 8.896 ( -0.110 0.000 0.416) 0.430 8.902 ( 0.272 0.000 -0.033) 0.274 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 18.141 0.000 6.239) 19.184 0.973 ( 17.405 0.000 7.519) 18.959 1.072 ( 11.172 0.000 -13.768) 17.730 1.155 ( 10.237 0.000 -10.211) 14.459 1.515 ( -1.546 0.000 6.819) 6.992 1.574 ( 11.798 0.000 10.233) 15.618 1.611 ( -12.870 0.000 -4.649) 13.683 1.638 ( -1.623 0.000 5.521) 5.754 1.644 ( 15.208 0.000 8.198) 17.277 1.709 ( -6.687 0.000 -1.608) 6.878 1.821 ( 1.679 0.000 3.493) 3.875 1.920 ( 6.066 0.000 -3.145) 6.833 1.926 ( 2.587 0.000 -5.684) 6.245 2.040 ( -1.771 0.000 0.282) 1.793 2.069 ( 14.525 0.000 -12.259) 19.007 2.102 ( -3.625 0.000 3.771) 5.231 2.149 ( -0.145 0.000 -3.859) 3.862 2.177 ( -4.818 0.000 -3.606) 6.018 2.339 ( 4.869 0.000 3.622) 6.068 2.388 ( 0.837 0.000 1.664) 1.863 2.409 ( -0.405 0.000 1.443) 1.498 2.422 ( 3.345 0.000 -4.314) 5.459 2.426 ( 0.446 0.000 -0.428) 0.618 2.454 ( -0.737 0.000 -1.509) 1.680 2.570 ( -3.383 0.000 3.407) 4.801 2.589 ( -5.237 0.000 0.900) 5.314 2.670 ( -11.221 0.000 1.122) 11.277 2.743 ( -4.427 0.000 -3.066) 5.385 2.963 ( 2.966 0.000 2.928) 4.168 2.979 ( 0.959 0.000 0.598) 1.130 3.054 ( 2.248 0.000 4.308) 4.859 3.137 ( -1.052 0.000 0.821) 1.335 3.183 ( -0.491 0.000 -1.662) 1.733 3.205 ( -6.787 0.000 -3.864) 7.810 3.454 ( -5.497 0.000 3.880) 6.728 3.492 ( -5.000 0.000 0.506) 5.026 3.825 ( 1.041 0.000 -0.307) 1.085 3.864 ( -2.002 0.000 -3.694) 4.202 4.247 ( -1.624 0.000 1.255) 2.052 4.266 ( -2.394 0.000 -0.548) 2.456 4.548 ( 3.467 0.000 0.445) 3.496 4.558 ( 3.459 0.000 -0.485) 3.493 4.690 ( -3.399 0.000 0.422) 3.425 4.699 ( -3.296 0.000 -0.388) 3.318 4.964 ( 0.991 0.000 0.194) 1.009 4.968 ( 0.749 0.000 -0.198) 0.774 5.066 ( -0.697 0.000 0.117) 0.706 5.068 ( -0.821 0.000 -0.109) 0.828 5.191 ( -0.198 0.000 1.920) 1.931 5.230 ( -0.498 0.000 -1.241) 1.337 5.415 ( -5.226 0.000 2.033) 5.607 5.485 ( -6.995 0.000 -4.015) 8.066 6.388 ( 5.483 0.000 6.067) 8.177 6.491 ( 0.384 0.000 -3.458) 3.479 6.622 ( -0.969 0.000 1.918) 2.149 6.657 ( -0.942 0.000 -1.392) 1.681 6.847 ( 2.784 0.000 1.568) 3.196 6.907 ( -0.426 0.000 -2.756) 2.789 6.943 ( 3.418 0.000 3.425) 4.839 7.022 ( -0.428 0.000 -3.136) 3.165 7.522 ( 0.095 0.000 0.156) 0.183 7.525 ( -0.069 0.000 -0.162) 0.176 7.734 ( 0.052 0.000 0.148) 0.157 7.737 ( -0.098 0.000 -0.141) 0.172 7.771 ( 4.924 0.000 -3.356) 5.959 7.794 ( 4.414 0.000 -6.479) 7.839 8.172 ( -1.912 0.000 6.166) 6.456 8.228 ( -4.841 0.000 0.828) 4.911 8.717 ( 3.385 0.000 2.118) 3.993 8.746 ( 2.352 0.000 -0.785) 2.479 8.879 ( -1.284 0.000 0.699) 1.462 8.894 ( -1.186 0.000 -0.649) 1.352 ======================= Grid point 94 (32/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -11.729 0.000 -0.132) 11.730 1.179 ( 11.729 0.000 -0.132) 11.730 1.222 ( -6.325 0.000 0.627) 6.356 1.222 ( 6.325 0.000 0.627) 6.356 1.370 ( -8.494 0.000 -4.052) 9.411 1.370 ( 8.494 0.000 -4.052) 9.411 1.603 ( -2.582 0.000 -2.099) 3.328 1.603 ( 2.582 0.000 -2.099) 3.328 1.851 ( -10.715 0.000 7.641) 13.160 1.851 ( 10.715 0.000 7.641) 13.160 1.904 ( -4.853 0.000 3.478) 5.971 1.904 ( 4.853 0.000 3.478) 5.971 1.991 ( -10.834 0.000 -2.637) 11.151 1.991 ( 10.834 0.000 -2.637) 11.151 2.097 ( -3.193 0.000 -2.550) 4.086 2.097 ( 3.193 0.000 -2.550) 4.086 2.184 ( -12.633 0.000 6.308) 14.121 2.184 ( 12.633 0.000 6.308) 14.121 2.400 ( -0.487 0.000 1.880) 1.942 2.400 ( 0.487 0.000 1.880) 1.942 2.411 ( -6.126 0.000 -1.862) 6.402 2.411 ( 6.126 0.000 -1.862) 6.402 2.439 ( -0.817 0.000 -1.306) 1.540 2.439 ( 0.817 0.000 -1.306) 1.540 2.536 ( -10.619 0.000 -9.169) 14.030 2.536 ( 10.619 0.000 -9.169) 14.030 2.578 ( -3.337 0.000 -1.475) 3.649 2.578 ( 3.337 0.000 -1.475) 3.649 3.033 ( -4.054 0.000 3.967) 5.672 3.033 ( 4.054 0.000 3.967) 5.672 3.079 ( -6.721 0.000 -0.959) 6.789 3.079 ( 6.721 0.000 -0.959) 6.789 3.163 ( -4.070 0.000 3.810) 5.576 3.163 ( 4.070 0.000 3.810) 5.576 3.411 ( -2.251 0.000 -1.151) 2.528 3.411 ( 2.251 0.000 -1.151) 2.528 3.843 ( -0.776 0.000 -1.145) 1.383 3.843 ( 0.776 0.000 -1.145) 1.383 4.235 ( -0.576 0.000 0.199) 0.610 4.235 ( 0.576 0.000 0.199) 0.610 4.616 ( -2.345 0.000 0.104) 2.347 4.616 ( 2.345 0.000 0.104) 2.347 4.632 ( -2.322 0.000 -0.108) 2.325 4.632 ( 2.322 0.000 -0.108) 2.325 4.976 ( -0.107 0.000 0.007) 0.107 4.976 ( 0.107 0.000 0.007) 0.107 5.059 ( -0.066 0.000 -0.003) 0.066 5.059 ( 0.066 0.000 -0.003) 0.066 5.201 ( -1.550 0.000 1.845) 2.409 5.201 ( 1.550 0.000 1.845) 2.409 5.394 ( -2.474 0.000 -2.343) 3.408 5.394 ( 2.474 0.000 -2.343) 3.408 6.471 ( -2.889 0.000 1.827) 3.418 6.471 ( 2.889 0.000 1.827) 3.418 6.629 ( -1.539 0.000 -0.320) 1.572 6.629 ( 1.539 0.000 -0.320) 1.572 6.887 ( -1.551 0.000 -0.139) 1.557 6.887 ( 1.551 0.000 -0.139) 1.557 6.999 ( -2.131 0.000 -0.482) 2.184 6.999 ( 2.131 0.000 -0.482) 2.184 7.523 ( -0.095 0.000 -0.001) 0.095 7.523 ( 0.095 0.000 -0.001) 0.095 7.735 ( -0.086 0.000 0.001) 0.086 7.735 ( 0.086 0.000 0.001) 0.086 7.826 ( -0.757 0.000 -4.439) 4.503 7.826 ( 0.757 0.000 -4.439) 4.503 8.168 ( -1.537 0.000 3.712) 4.018 8.168 ( 1.537 0.000 3.712) 4.018 8.765 ( -1.048 0.000 0.626) 1.220 8.765 ( 1.048 0.000 0.626) 1.220 8.869 ( -0.777 0.000 -0.339) 0.848 8.869 ( 0.777 0.000 -0.339) 0.848 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 13.992 14.878) 20.424 0.644 ( 0.000 17.560 13.715) 22.281 0.917 ( 0.000 6.739 -17.530) 18.780 0.940 ( 0.000 10.593 -14.391) 17.869 1.087 ( 0.000 28.052 25.322) 37.791 1.500 ( 0.000 1.950 11.372) 11.538 1.565 ( 0.000 8.073 -0.693) 8.103 1.659 ( 0.000 13.342 -15.276) 20.282 1.739 ( 0.000 2.603 -9.471) 9.822 1.811 ( 0.000 0.132 -6.664) 6.665 1.963 ( 0.000 5.605 1.019) 5.697 1.980 ( 0.000 8.166 -0.180) 8.168 2.013 ( 0.000 7.501 3.064) 8.103 2.048 ( 0.000 1.169 4.202) 4.361 2.091 ( 0.000 3.334 -4.733) 5.789 2.094 ( 0.000 2.700 -0.470) 2.741 2.188 ( 0.000 -1.195 -0.963) 1.535 2.199 ( 0.000 0.325 -1.924) 1.951 2.263 ( 0.000 2.211 3.035) 3.755 2.299 ( 0.000 0.446 -0.251) 0.512 2.406 ( 0.000 3.114 -1.197) 3.336 2.416 ( 0.000 3.583 -2.256) 4.234 2.504 ( 0.000 4.068 0.997) 4.188 2.508 ( 0.000 5.796 0.440) 5.813 2.653 ( 0.000 2.326 5.770) 6.221 2.665 ( 0.000 -1.168 0.578) 1.304 2.688 ( 0.000 1.220 7.643) 7.739 2.873 ( 0.000 1.727 -6.897) 7.110 2.957 ( 0.000 0.430 2.021) 2.067 2.973 ( 0.000 1.098 7.688) 7.766 3.048 ( 0.000 -0.758 -5.502) 5.553 3.097 ( 0.000 1.810 -3.079) 3.572 3.319 ( 0.000 -1.178 5.267) 5.397 3.414 ( 0.000 -3.690 -3.020) 4.769 3.520 ( 0.000 -6.726 3.884) 7.767 3.523 ( 0.000 -5.567 2.189) 5.982 3.744 ( 0.000 -5.216 -0.083) 5.216 3.781 ( 0.000 -8.213 -2.901) 8.711 4.228 ( 0.000 -4.908 1.640) 5.175 4.254 ( 0.000 -4.944 -0.781) 5.006 4.691 ( 0.000 15.541 -0.253) 15.543 4.693 ( 0.000 12.859 -0.628) 12.874 4.793 ( 0.000 2.669 0.023) 2.669 4.793 ( 0.000 2.737 0.018) 2.737 5.008 ( 0.000 5.394 2.002) 5.754 5.082 ( 0.000 6.087 -6.137) 8.644 5.112 ( 0.000 2.319 0.026) 2.319 5.113 ( 0.000 2.811 -0.093) 2.813 5.184 ( 0.000 2.413 0.847) 2.557 5.203 ( 0.000 2.038 -0.915) 2.234 5.672 ( 0.000 0.944 5.255) 5.339 5.804 ( 0.000 0.207 -7.229) 7.232 6.267 ( 0.000 -6.344 10.960) 12.663 6.465 ( 0.000 -5.392 -8.926) 10.428 6.577 ( 0.000 2.286 1.540) 2.757 6.616 ( 0.000 1.314 -1.971) 2.369 6.681 ( 0.000 -11.466 5.770) 12.836 6.752 ( 0.000 -12.199 0.567) 12.212 6.775 ( 0.000 -2.547 3.047) 3.971 6.816 ( 0.000 -5.648 -2.522) 6.186 7.414 ( 0.000 -1.252 5.012) 5.166 7.551 ( 0.000 -0.838 -8.395) 8.436 7.650 ( 0.000 6.784 3.660) 7.709 7.739 ( 0.000 4.023 -4.086) 5.735 7.865 ( 0.000 11.463 1.169) 11.522 7.925 ( 0.000 12.107 -5.794) 13.422 8.309 ( 0.000 2.356 2.246) 3.256 8.413 ( 0.000 -1.598 -6.021) 6.230 8.627 ( 0.000 -1.947 2.386) 3.079 8.663 ( 0.000 -2.035 -1.233) 2.380 8.832 ( 0.000 -4.011 3.647) 5.421 8.865 ( 0.000 -2.098 -0.572) 2.174 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 8.384 12.014 13.916) 20.206 0.719 ( 11.918 10.755 12.259) 20.199 0.983 ( 5.430 8.301 -15.526) 18.424 0.993 ( 7.770 5.440 -14.415) 17.256 1.316 ( 19.181 22.214 18.261) 34.566 1.541 ( 5.302 6.880 7.940) 11.768 1.640 ( 4.647 4.894 8.293) 10.692 1.711 ( -1.326 1.222 -8.326) 8.519 1.763 ( 2.747 3.648 -7.905) 9.130 1.851 ( 6.145 5.321 -9.747) 12.692 1.895 ( -7.494 3.576 0.275) 8.308 1.943 ( -2.608 8.286 -1.862) 8.884 1.963 ( -1.898 9.851 -1.923) 10.214 1.978 ( -2.703 8.131 -5.018) 9.930 2.055 ( 0.323 0.077 4.286) 4.299 2.143 ( 0.666 -0.502 -2.962) 3.077 2.193 ( -1.889 1.392 4.513) 5.086 2.251 ( 3.790 0.477 2.080) 4.350 2.277 ( -2.580 1.444 -2.841) 4.100 2.308 ( 5.331 0.580 -2.432) 5.888 2.401 ( 1.295 2.869 1.755) 3.604 2.449 ( 1.411 3.802 -2.566) 4.799 2.490 ( -1.014 4.683 1.236) 4.949 2.506 ( -0.462 4.546 -0.329) 4.581 2.629 ( -3.017 -0.531 1.559) 3.437 2.647 ( -1.430 0.686 0.014) 1.586 2.732 ( 4.724 3.387 8.987) 10.703 2.858 ( -2.028 2.503 -3.254) 4.578 2.949 ( -0.772 0.293 2.933) 3.047 2.989 ( 0.814 -0.262 6.461) 6.518 3.046 ( -0.772 0.870 -6.382) 6.487 3.112 ( 1.017 0.416 -3.445) 3.616 3.246 ( -5.804 -0.841 3.797) 6.986 3.329 ( -7.316 -2.048 -4.036) 8.603 3.498 ( -2.514 -4.884 4.340) 7.001 3.519 ( -1.664 -4.656 2.164) 5.397 3.760 ( 1.616 -3.873 -0.811) 4.275 3.793 ( 0.790 -7.723 -3.395) 8.473 4.219 ( -0.938 -4.758 1.409) 5.050 4.239 ( -1.382 -4.852 -0.554) 5.075 4.663 ( -1.611 12.598 0.785) 12.725 4.685 ( -0.875 13.671 -1.291) 13.759 4.777 ( -1.667 3.230 0.255) 3.644 4.781 ( -1.409 3.096 -0.111) 3.404 5.007 ( 0.032 4.815 1.412) 5.018 5.044 ( -1.965 5.474 -2.105) 6.185 5.116 ( 0.284 3.578 0.234) 3.597 5.126 ( 0.490 4.185 -0.899) 4.309 5.194 ( 0.393 0.866 0.694) 1.177 5.217 ( 1.035 0.435 -1.297) 1.716 5.579 ( -8.317 1.821 4.335) 9.554 5.684 ( -10.208 2.397 -5.522) 11.850 6.257 ( 2.801 -3.647 10.669) 11.618 6.450 ( -0.475 -4.187 -8.127) 9.155 6.600 ( -0.355 -5.328 1.221) 5.478 6.621 ( -1.167 -2.719 -0.494) 3.000 6.754 ( 4.805 -3.563 1.949) 6.291 6.810 ( 2.729 -9.170 -1.198) 9.642 6.820 ( 4.136 -3.372 0.741) 5.387 6.848 ( 5.482 -8.120 -0.180) 9.798 7.460 ( 3.885 -2.003 3.862) 5.833 7.570 ( 1.068 0.853 -6.217) 6.366 7.674 ( 2.941 3.956 1.769) 5.237 7.745 ( 0.708 3.700 -3.570) 5.190 7.860 ( -0.544 10.227 0.967) 10.287 7.912 ( -1.233 10.506 -5.097) 11.741 8.234 ( -6.058 0.432 4.241) 7.407 8.323 ( -7.557 -1.821 -2.986) 8.327 8.642 ( 2.601 -1.476 3.470) 4.581 8.686 ( 2.070 -1.641 -1.206) 2.904 8.865 ( 1.483 -2.520 1.151) 3.143 8.880 ( 0.955 -1.763 -0.389) 2.042 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 15.222 5.822 7.119) 17.784 1.010 ( 17.537 4.390 8.951) 20.173 1.128 ( 9.607 5.846 -12.825) 17.057 1.202 ( 12.790 4.385 -9.940) 16.782 1.521 ( -8.651 0.948 3.220) 9.279 1.582 ( -4.049 2.137 -2.020) 5.004 1.670 ( 4.145 7.954 6.616) 11.145 1.682 ( -10.385 1.631 0.786) 10.542 1.731 ( -1.871 6.335 5.528) 8.613 1.832 ( 11.128 10.492 0.691) 15.310 1.889 ( 2.401 5.666 3.153) 6.914 1.951 ( 2.474 5.136 1.030) 5.793 1.995 ( 4.636 3.806 -1.744) 6.247 2.043 ( -0.533 3.180 0.343) 3.242 2.122 ( -1.259 1.288 -2.798) 3.327 2.135 ( 1.206 3.778 -0.777) 4.041 2.178 ( 8.525 6.747 -5.415) 12.146 2.222 ( -0.204 4.656 -5.699) 7.362 2.340 ( 5.505 0.542 2.550) 6.091 2.397 ( 2.855 0.576 -1.878) 3.465 2.430 ( 1.440 3.071 0.363) 3.411 2.463 ( -0.189 3.816 -1.372) 4.060 2.470 ( -0.827 4.033 0.348) 4.131 2.496 ( -0.335 4.050 -1.473) 4.322 2.571 ( -2.453 0.244 2.792) 3.724 2.605 ( -3.044 0.705 -0.460) 3.158 2.725 ( -11.341 5.856 2.313) 12.971 2.795 ( -3.164 5.161 -3.116) 6.808 2.961 ( 2.077 -0.333 1.647) 2.672 2.986 ( 0.895 0.930 0.785) 1.510 3.040 ( 2.399 -0.976 5.570) 6.142 3.123 ( -2.013 -0.990 1.598) 2.755 3.172 ( -0.595 -0.726 -1.471) 1.745 3.191 ( -6.185 -1.201 -4.431) 7.703 3.428 ( -4.247 -2.192 3.087) 5.690 3.462 ( -3.987 -2.825 0.333) 4.898 3.793 ( 1.554 -2.847 -1.093) 3.422 3.806 ( 0.648 -4.382 -2.102) 4.903 4.199 ( -0.965 -4.038 0.871) 4.242 4.210 ( -1.492 -4.356 -0.200) 4.609 4.653 ( 0.692 9.356 1.014) 9.436 4.678 ( 0.371 10.334 -1.312) 10.424 4.734 ( -2.619 4.306 0.478) 5.062 4.744 ( -2.327 4.369 -0.377) 4.964 5.010 ( 0.249 3.793 0.640) 3.855 5.022 ( -0.584 4.252 -0.461) 4.317 5.121 ( 0.201 4.921 0.403) 4.942 5.131 ( -0.024 5.622 -0.535) 5.647 5.193 ( 0.010 0.322 1.872) 1.900 5.233 ( 0.371 0.375 -1.539) 1.627 5.428 ( -6.123 1.654 2.806) 6.936 5.506 ( -7.983 2.202 -4.190) 9.280 6.347 ( 5.467 -3.944 5.966) 9.002 6.455 ( 0.372 -3.688 -3.776) 5.291 6.572 ( -1.282 -5.399 1.184) 5.674 6.603 ( -1.289 -5.270 -1.284) 5.576 6.811 ( 1.918 -3.741 -0.013) 4.204 6.834 ( 0.575 -6.142 -1.767) 6.417 6.907 ( 4.203 -3.012 2.588) 5.782 6.941 ( 2.969 -5.445 -0.632) 6.234 7.525 ( 2.601 -0.059 1.537) 3.022 7.574 ( -0.453 3.209 -2.546) 4.122 7.750 ( 4.260 1.633 -1.339) 4.755 7.767 ( 1.659 3.463 -1.732) 4.212 7.845 ( -0.965 6.720 0.159) 6.791 7.884 ( -1.781 6.594 -4.219) 8.028 8.140 ( -3.182 -2.919 5.015) 6.618 8.193 ( -5.608 -3.333 0.351) 6.533 8.704 ( 3.396 -1.142 1.873) 4.042 8.731 ( 2.338 -1.415 -0.742) 2.832 8.870 ( -0.591 -0.847 0.607) 1.198 8.883 ( -0.731 -1.007 -0.578) 1.372 ======================= Grid point 101 (36/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -9.867 2.867 -0.593) 10.292 1.181 ( 9.867 2.867 -0.593) 10.292 1.320 ( -10.082 5.668 3.749) 12.159 1.320 ( 10.082 5.668 3.749) 12.159 1.424 ( -6.937 5.306 -3.981) 9.598 1.424 ( 6.937 5.306 -3.981) 9.598 1.548 ( -7.298 -2.916 -4.687) 9.151 1.548 ( 7.298 -2.916 -4.687) 9.151 1.858 ( -7.962 3.000 8.656) 12.137 1.858 ( 7.962 3.000 8.656) 12.137 1.970 ( -2.794 5.534 0.812) 6.252 1.970 ( 2.794 5.534 0.812) 6.252 2.046 ( -3.131 3.611 -2.020) 5.189 2.046 ( 3.131 3.611 -2.020) 5.189 2.133 ( -3.943 3.286 -2.108) 5.549 2.133 ( 3.943 3.286 -2.108) 5.549 2.289 ( -13.365 9.010 5.703) 17.098 2.289 ( 13.365 9.010 5.703) 17.098 2.409 ( -4.817 1.373 -1.564) 5.247 2.409 ( 4.817 1.373 -1.564) 5.247 2.442 ( -3.073 3.821 1.764) 5.211 2.442 ( 3.073 3.821 1.764) 5.211 2.477 ( -1.180 4.313 -0.917) 4.565 2.477 ( 1.180 4.313 -0.917) 4.565 2.574 ( -2.138 0.201 -0.342) 2.174 2.574 ( 2.138 0.201 -0.342) 2.174 2.619 ( -9.918 7.239 -9.196) 15.341 2.619 ( 9.918 7.239 -9.196) 15.341 3.019 ( -4.026 -1.429 3.528) 5.541 3.019 ( 4.026 -1.429 3.528) 5.541 3.070 ( -5.832 -0.929 -1.599) 6.119 3.070 ( 5.832 -0.929 -1.599) 6.119 3.155 ( -4.161 -0.229 4.118) 5.858 3.155 ( 4.161 -0.229 4.118) 5.858 3.395 ( -1.887 -1.436 -0.901) 2.537 3.395 ( 1.887 -1.436 -0.901) 2.537 3.811 ( -0.330 -2.736 -1.093) 2.965 3.811 ( 0.330 -2.736 -1.093) 2.965 4.192 ( -0.327 -3.705 0.258) 3.728 4.192 ( 0.327 -3.705 0.258) 3.728 4.683 ( -1.969 6.339 0.467) 6.654 4.683 ( 1.969 6.339 0.467) 6.654 4.703 ( -1.513 6.667 -0.576) 6.861 4.703 ( 1.513 6.667 -0.576) 6.861 5.015 ( -0.262 3.451 0.048) 3.462 5.015 ( 0.262 3.451 0.048) 3.462 5.125 ( -0.361 5.621 0.032) 5.633 5.125 ( 0.361 5.621 0.032) 5.633 5.214 ( -1.978 1.606 1.715) 3.072 5.214 ( 1.978 1.606 1.715) 3.072 5.398 ( -2.929 0.780 -2.092) 3.684 5.398 ( 2.929 0.780 -2.092) 3.684 6.432 ( -3.148 -3.913 2.057) 5.426 6.432 ( 3.148 -3.913 2.057) 5.426 6.574 ( -1.349 -5.469 -1.113) 5.742 6.574 ( 1.349 -5.469 -1.113) 5.742 6.834 ( -0.568 -4.923 -1.143) 5.085 6.834 ( 0.568 -4.923 -1.143) 5.085 6.958 ( -1.009 -3.199 1.208) 3.565 6.958 ( 1.009 -3.199 1.208) 3.565 7.558 ( -1.171 2.505 -0.635) 2.837 7.558 ( 1.171 2.505 -0.635) 2.837 7.795 ( -0.609 5.483 0.062) 5.517 7.795 ( 0.609 5.483 0.062) 5.517 7.845 ( -1.913 1.924 -3.576) 4.489 7.845 ( 1.913 1.924 -3.576) 4.489 8.124 ( -1.518 -4.215 3.234) 5.525 8.124 ( 1.518 -4.215 3.234) 5.525 8.750 ( -0.878 -1.341 0.472) 1.671 8.750 ( 0.878 -1.341 0.472) 1.671 8.865 ( -0.588 -0.404 -0.216) 0.746 8.865 ( 0.588 -0.404 -0.216) 0.746 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 18.206 6.638) 19.379 1.012 ( 0.000 18.875 4.343) 19.368 1.108 ( 0.000 13.160 -8.590) 15.715 1.192 ( 0.000 14.534 -9.008) 17.099 1.560 ( 0.000 5.876 10.433) 11.974 1.679 ( 0.000 28.523 14.672) 32.076 1.691 ( 0.000 6.091 2.530) 6.596 1.814 ( 0.000 5.089 -5.594) 7.563 1.837 ( 0.000 2.557 -2.763) 3.765 1.991 ( 0.000 9.608 -9.995) 13.864 2.038 ( 0.000 5.354 2.714) 6.003 2.065 ( 0.000 5.515 0.052) 5.515 2.137 ( 0.000 11.635 -8.491) 14.404 2.141 ( 0.000 0.714 -3.435) 3.508 2.154 ( 0.000 0.359 3.297) 3.317 2.203 ( 0.000 3.165 -0.684) 3.238 2.228 ( 0.000 8.361 1.333) 8.466 2.263 ( 0.000 6.521 -2.374) 6.940 2.312 ( 0.000 2.612 0.651) 2.691 2.335 ( 0.000 5.737 -1.481) 5.925 2.470 ( 0.000 3.331 0.398) 3.355 2.482 ( 0.000 3.448 -0.835) 3.548 2.567 ( 0.000 1.168 2.026) 2.338 2.609 ( 0.000 1.930 -2.135) 2.878 2.670 ( 0.000 4.160 1.082) 4.298 2.683 ( 0.000 2.403 -0.148) 2.408 2.813 ( 0.000 10.672 8.251) 13.490 2.951 ( 0.000 5.858 -3.888) 7.031 3.001 ( 0.000 5.011 -0.933) 5.097 3.001 ( 0.000 1.401 9.207) 9.313 3.057 ( 0.000 2.480 -3.288) 4.119 3.152 ( 0.000 3.500 -3.971) 5.293 3.294 ( 0.000 -1.423 3.465) 3.745 3.345 ( 0.000 -3.153 -1.244) 3.389 3.401 ( 0.000 -5.932 0.806) 5.987 3.404 ( 0.000 -6.328 0.733) 6.371 3.679 ( 0.000 -2.473 -0.925) 2.640 3.684 ( 0.000 -1.146 -1.629) 1.992 4.134 ( 0.000 -4.524 1.325) 4.714 4.156 ( 0.000 -4.892 -0.790) 4.955 4.854 ( 0.000 3.396 0.217) 3.403 4.858 ( 0.000 3.653 -0.115) 3.654 4.942 ( 0.000 12.792 1.947) 12.939 4.984 ( 0.000 13.762 -2.075) 13.918 5.082 ( 0.000 2.024 2.284) 3.052 5.139 ( 0.000 0.606 -3.248) 3.304 5.176 ( 0.000 4.076 0.361) 4.092 5.187 ( 0.000 4.440 -0.698) 4.494 5.232 ( 0.000 1.435 0.678) 1.587 5.242 ( 0.000 3.578 -0.427) 3.603 5.700 ( 0.000 1.772 4.467) 4.805 5.789 ( 0.000 -1.780 -3.539) 3.961 6.180 ( 0.000 -2.682 6.514) 7.045 6.336 ( 0.000 -7.435 -8.155) 11.036 6.447 ( 0.000 -11.962 2.852) 12.297 6.493 ( 0.000 -13.670 -1.356) 13.737 6.634 ( 0.000 3.088 1.021) 3.252 6.660 ( 0.000 1.459 -1.432) 2.044 6.727 ( 0.000 -3.195 2.354) 3.969 6.757 ( 0.000 0.417 -0.635) 0.760 7.396 ( 0.000 -0.751 4.950) 5.006 7.527 ( 0.000 -1.513 -7.713) 7.860 7.747 ( 0.000 3.241 2.158) 3.894 7.794 ( 0.000 1.532 -2.170) 2.657 8.029 ( 0.000 0.909 4.185) 4.283 8.067 ( 0.000 8.007 -0.211) 8.010 8.379 ( 0.000 4.629 -3.650) 5.895 8.380 ( 0.000 -1.341 -2.778) 3.085 8.579 ( 0.000 -2.645 1.862) 3.235 8.609 ( 0.000 -3.371 -0.974) 3.509 8.777 ( 0.000 -1.744 3.720) 4.108 8.827 ( 0.000 -1.581 -1.447) 2.143 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 5.408 16.178 6.899) 18.400 1.017 ( 2.402 18.086 7.963) 19.907 1.157 ( 5.608 11.595 -10.036) 16.328 1.212 ( 2.747 14.210 -9.253) 17.178 1.618 ( 5.308 3.609 8.985) 11.042 1.699 ( 3.351 10.513 3.255) 11.504 1.746 ( -6.778 3.972 -1.859) 8.073 1.836 ( 1.382 4.693 -8.429) 9.746 1.853 ( 9.741 15.366 9.365) 20.462 1.997 ( -0.174 6.158 2.335) 6.589 2.023 ( -5.949 7.848 2.504) 10.161 2.039 ( -2.063 2.826 -0.201) 3.504 2.077 ( -2.949 1.985 -0.404) 3.578 2.129 ( -1.035 5.627 -2.854) 6.394 2.151 ( 0.689 1.753 -3.118) 3.643 2.206 ( 4.371 14.359 -8.759) 17.379 2.264 ( 3.612 3.323 3.199) 5.858 2.300 ( 2.458 7.663 1.112) 8.124 2.337 ( 0.921 5.314 -1.185) 5.522 2.359 ( 2.748 5.463 -2.967) 6.797 2.476 ( 2.058 4.988 1.331) 5.558 2.516 ( 2.331 2.660 -2.305) 4.221 2.558 ( -0.976 1.368 0.903) 1.908 2.588 ( -2.147 1.345 -1.854) 3.140 2.649 ( -1.626 4.642 1.689) 5.200 2.673 ( -1.163 3.445 -0.361) 3.654 2.853 ( 3.359 8.328 4.721) 10.146 2.934 ( -1.363 4.985 -2.145) 5.595 2.984 ( -1.374 3.633 1.305) 4.098 3.001 ( 0.679 1.874 9.734) 9.936 3.072 ( -0.713 2.238 -5.867) 6.320 3.149 ( 0.400 2.982 -3.786) 4.836 3.236 ( -5.393 0.378 3.096) 6.230 3.292 ( -5.174 -1.395 -2.392) 5.868 3.402 ( 0.163 -4.810 1.840) 5.152 3.415 ( -0.001 -5.553 0.900) 5.625 3.695 ( 1.689 -2.440 -0.680) 3.045 3.704 ( 2.005 -1.511 -1.737) 3.053 4.129 ( -0.481 -4.298 1.085) 4.459 4.146 ( -0.947 -4.598 -0.563) 4.728 4.847 ( -0.749 3.848 0.219) 3.927 4.851 ( -0.548 4.279 -0.141) 4.317 4.912 ( -2.647 12.586 2.099) 13.032 4.960 ( -2.480 13.394 -2.426) 13.836 5.081 ( -0.176 2.418 2.144) 3.236 5.124 ( -1.392 2.987 -1.855) 3.782 5.185 ( 0.522 1.512 -0.333) 1.634 5.191 ( 0.818 2.312 -0.937) 2.625 5.234 ( 0.190 3.399 0.672) 3.470 5.242 ( 0.418 4.101 -0.153) 4.125 5.628 ( -6.778 3.073 4.311) 8.601 5.718 ( -7.076 0.693 -4.060) 8.188 6.189 ( 2.034 -2.926 6.561) 7.467 6.336 ( 0.403 -7.096 -7.432) 10.283 6.437 ( -0.809 -10.854 2.088) 11.082 6.476 ( -1.322 -11.764 -1.256) 11.904 6.692 ( 3.269 -1.621 0.417) 3.672 6.705 ( 2.362 -2.231 -0.674) 3.318 6.757 ( 4.199 -2.115 2.459) 5.305 6.790 ( 3.898 -0.054 -0.777) 3.975 7.434 ( 3.746 -0.932 4.336) 5.805 7.556 ( 2.736 -1.449 -7.618) 8.223 7.757 ( 1.104 3.383 2.333) 4.255 7.804 ( 1.088 1.887 -2.156) 3.065 8.004 ( -2.327 0.394 3.921) 4.576 8.041 ( -2.605 6.879 -0.286) 7.361 8.255 ( -8.903 0.694 -0.154) 8.931 8.298 ( -9.057 0.554 -4.004) 9.918 8.612 ( 3.643 -1.289 2.572) 4.643 8.647 ( 2.868 -2.040 -1.087) 3.683 8.822 ( 2.836 -1.776 1.524) 3.677 8.847 ( 1.491 -1.463 -0.892) 2.271 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 9.337 11.602 7.801) 16.812 1.153 ( 10.656 10.216 6.571) 16.158 1.291 ( 7.096 10.127 -10.710) 16.359 1.325 ( 9.689 9.033 -8.637) 15.813 1.581 ( -9.005 5.518 3.584) 11.153 1.668 ( -4.636 2.716 -1.180) 5.501 1.692 ( -8.884 4.264 0.544) 9.869 1.787 ( -5.585 3.171 -3.876) 7.501 1.863 ( -1.142 6.183 6.664) 9.162 1.982 ( 3.020 3.162 -1.433) 4.601 2.012 ( 2.979 6.183 1.436) 7.012 2.046 ( -0.178 4.765 3.309) 5.804 2.112 ( 3.847 7.289 -1.641) 8.404 2.146 ( -1.084 1.931 -1.149) 2.495 2.183 ( 4.985 9.543 4.535) 11.682 2.270 ( 1.273 9.176 -2.464) 9.586 2.298 ( 0.567 3.204 2.169) 3.910 2.365 ( 6.075 9.685 1.997) 11.605 2.412 ( 2.458 2.089 -5.100) 6.034 2.435 ( 7.785 9.281 -1.387) 12.192 2.517 ( 0.326 3.107 1.153) 3.330 2.530 ( -0.574 2.825 -0.759) 2.981 2.544 ( 0.062 1.588 0.045) 1.589 2.586 ( 2.758 7.772 -3.600) 8.998 2.625 ( -0.329 5.300 0.893) 5.385 2.650 ( 0.061 6.286 -1.674) 6.505 2.865 ( -7.132 7.400 2.142) 10.498 2.896 ( -0.085 3.317 -0.116) 3.320 2.967 ( -1.241 1.819 -0.593) 2.281 3.001 ( -2.950 0.698 -2.755) 4.096 3.050 ( 2.198 2.632 7.221) 7.994 3.131 ( -2.542 3.134 3.022) 5.041 3.169 ( -6.922 -0.211 -3.858) 7.927 3.185 ( 1.357 2.285 -2.223) 3.464 3.389 ( -1.643 -1.383 1.058) 2.394 3.397 ( -1.617 -3.448 0.794) 3.890 3.735 ( 2.146 -2.308 -0.482) 3.188 3.744 ( 1.819 -1.981 -1.410) 3.037 4.119 ( -0.374 -3.848 0.664) 3.923 4.128 ( -0.858 -3.997 -0.091) 4.089 4.833 ( -0.539 5.889 0.451) 5.930 4.844 ( -0.080 5.935 -0.509) 5.957 4.863 ( -2.213 11.077 1.779) 11.435 4.904 ( -3.039 11.731 -2.130) 12.304 5.075 ( -0.410 2.318 1.203) 2.644 5.097 ( -1.404 3.010 -0.973) 3.461 5.190 ( 0.593 0.995 1.030) 1.550 5.210 ( 0.450 1.907 -0.076) 1.961 5.253 ( 1.676 5.484 -0.229) 5.739 5.259 ( 1.655 4.045 -0.640) 4.417 5.492 ( -6.355 4.952 3.244) 8.685 5.565 ( -8.138 3.505 -3.467) 9.515 6.255 ( 4.285 -5.152 4.531) 8.089 6.350 ( 0.489 -7.100 -3.722) 8.031 6.420 ( -0.740 -9.825 0.565) 9.869 6.451 ( -1.330 -10.369 -1.476) 10.557 6.724 ( 0.961 -3.988 -0.032) 4.102 6.731 ( 0.748 -3.741 -0.659) 3.872 6.850 ( 4.365 -2.513 2.115) 5.463 6.872 ( 3.465 -2.143 0.035) 4.074 7.518 ( 4.623 -0.528 2.362) 5.219 7.603 ( 1.340 -0.089 -6.030) 6.178 7.799 ( 3.674 2.738 1.906) 4.963 7.838 ( 2.613 2.902 -1.894) 4.340 7.958 ( -2.328 1.033 2.081) 3.290 7.982 ( -3.414 4.376 -0.374) 5.563 8.088 ( -7.898 -1.522 1.444) 8.171 8.127 ( -8.075 -2.098 -1.380) 8.456 8.683 ( 3.433 -0.757 1.239) 3.728 8.702 ( 2.559 -1.285 -0.579) 2.921 8.852 ( 0.474 -0.923 0.533) 1.167 8.863 ( 0.022 -0.960 -0.472) 1.070 ======================= Grid point 108 (40/56) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -7.422 6.116 0.809) 9.651 1.279 ( 7.422 6.116 0.809) 9.651 1.404 ( -11.748 5.043 4.898) 13.691 1.404 ( 11.748 5.043 4.898) 13.691 1.526 ( -9.093 4.254 -6.090) 11.741 1.526 ( 9.093 4.254 -6.090) 11.741 1.595 ( -7.854 8.187 -3.846) 11.979 1.595 ( 7.854 8.187 -3.846) 11.979 1.965 ( -6.463 6.402 6.943) 11.444 1.965 ( 6.463 6.402 6.943) 11.444 2.067 ( -1.619 3.771 -0.919) 4.205 2.067 ( 1.619 3.771 -0.919) 4.205 2.116 ( -0.980 3.827 0.792) 4.029 2.116 ( 0.980 3.827 0.792) 4.029 2.244 ( -3.320 7.738 -2.617) 8.818 2.244 ( 3.320 7.738 -2.617) 8.818 2.369 ( -4.836 0.527 0.343) 4.876 2.369 ( 4.836 0.527 0.343) 4.876 2.484 ( -3.766 3.052 -0.894) 4.929 2.484 ( 3.766 3.052 -0.894) 4.929 2.554 ( -2.368 5.053 1.766) 5.853 2.554 ( 2.368 5.053 1.766) 5.853 2.565 ( -3.580 6.131 0.376) 7.110 2.565 ( 3.580 6.131 0.376) 7.110 2.678 ( -9.910 11.768 3.009) 15.677 2.678 ( 9.910 11.768 3.009) 15.677 2.777 ( -9.512 7.969 -6.736) 14.120 2.777 ( 9.512 7.969 -6.736) 14.120 2.991 ( -4.277 -0.367 2.460) 4.948 2.991 ( 4.277 -0.367 2.460) 4.948 3.048 ( -4.693 -0.489 -2.398) 5.293 3.048 ( 4.693 -0.489 -2.398) 5.293 3.181 ( -2.888 3.172 2.554) 4.992 3.181 ( 2.888 3.172 2.554) 4.992 3.370 ( -0.560 -0.829 -0.080) 1.004 3.370 ( 0.560 -0.829 -0.080) 1.004 3.760 ( -0.296 -2.161 -0.812) 2.327 3.760 ( 0.296 -2.161 -0.812) 2.327 4.117 ( -0.201 -3.660 0.322) 3.680 4.117 ( 0.201 -3.660 0.322) 3.680 4.833 ( -0.689 8.668 0.921) 8.745 4.833 ( 0.689 8.668 0.921) 8.745 4.858 ( -1.608 8.669 -1.134) 8.890 4.858 ( 1.608 8.669 -1.134) 8.890 5.076 ( -0.655 2.263 -0.193) 2.364 5.076 ( 0.655 2.263 -0.193) 2.364 5.207 ( -0.749 2.198 1.403) 2.713 5.207 ( 0.749 2.198 1.403) 2.713 5.279 ( -0.800 4.812 -0.170) 4.881 5.279 ( 0.800 4.812 -0.170) 4.881 5.449 ( -2.880 4.835 -0.969) 5.711 5.449 ( 2.880 4.835 -0.969) 5.711 6.327 ( -2.924 -6.806 1.900) 7.647 6.327 ( 2.924 -6.806 1.900) 7.647 6.426 ( -1.232 -9.599 -1.907) 9.864 6.426 ( 1.232 -9.599 -1.907) 9.864 6.736 ( -0.233 -4.289 -0.535) 4.329 6.736 ( 0.233 -4.289 -0.535) 4.329 6.899 ( -0.636 -2.772 1.280) 3.119 6.899 ( 0.636 -2.772 1.280) 3.119 7.590 ( -2.598 0.687 -1.398) 3.029 7.590 ( 2.598 0.687 -1.398) 3.029 7.889 ( -2.666 2.002 -1.049) 3.495 7.889 ( 2.666 2.002 -1.049) 3.495 7.908 ( -0.608 4.954 -0.059) 4.991 7.908 ( 0.608 4.954 -0.059) 4.991 8.024 ( -2.031 -5.302 1.711) 5.930 8.024 ( 2.031 -5.302 1.711) 5.930 8.724 ( -0.562 -1.006 0.229) 1.175 8.724 ( 0.562 -1.006 0.229) 1.175 8.856 ( -0.365 -0.496 -0.044) 0.617 8.856 ( 0.365 -0.496 -0.044) 0.617 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 17.605 2.584) 17.794 1.329 ( 0.000 14.758 -4.261) 15.361 1.418 ( 0.000 17.187 1.765) 17.277 1.470 ( 0.000 13.776 -3.058) 14.111 1.670 ( 0.000 5.549 7.722) 9.510 1.798 ( 0.000 4.617 -3.734) 5.938 1.900 ( 0.000 3.996 -0.858) 4.088 1.927 ( 0.000 6.274 -3.582) 7.224 2.043 ( 0.000 8.384 2.662) 8.796 2.072 ( 0.000 3.318 1.094) 3.493 2.093 ( 0.000 -2.531 3.526) 4.341 2.124 ( 0.000 2.978 -1.692) 3.425 2.167 ( 0.000 1.095 -1.914) 2.205 2.194 ( 0.000 -1.700 -3.851) 4.210 2.276 ( 0.000 -0.463 2.083) 2.134 2.285 ( 0.000 8.372 2.889) 8.857 2.356 ( 0.000 8.721 3.393) 9.358 2.393 ( 0.000 1.489 -0.721) 1.655 2.455 ( 0.000 5.562 0.800) 5.620 2.518 ( 0.000 6.022 -0.315) 6.030 2.530 ( 0.000 3.288 -1.455) 3.595 2.568 ( 0.000 7.203 0.726) 7.239 2.586 ( 0.000 14.219 -5.450) 15.228 2.664 ( 0.000 5.073 -3.737) 6.301 2.732 ( 0.000 1.227 3.263) 3.486 2.768 ( 0.000 4.266 -0.708) 4.325 3.010 ( 0.000 2.814 4.142) 5.008 3.055 ( 0.000 8.286 5.863) 10.151 3.068 ( 0.000 6.092 -1.592) 6.296 3.157 ( 0.000 6.883 -2.893) 7.466 3.158 ( 0.000 8.815 -0.691) 8.842 3.184 ( 0.000 -0.504 -3.987) 4.018 3.243 ( 0.000 -2.634 1.343) 2.957 3.265 ( 0.000 -4.075 -0.904) 4.174 3.352 ( 0.000 4.177 1.644) 4.489 3.367 ( 0.000 2.942 -0.019) 2.942 3.674 ( 0.000 1.610 0.898) 1.843 3.700 ( 0.000 2.506 -1.577) 2.960 4.058 ( 0.000 -3.332 0.649) 3.395 4.069 ( 0.000 -4.170 -0.321) 4.182 4.915 ( 0.000 2.805 0.544) 2.857 4.923 ( 0.000 2.947 -0.210) 2.955 5.060 ( 0.000 -2.417 1.398) 2.792 5.094 ( 0.000 -2.458 -1.846) 3.074 5.186 ( 0.000 9.299 2.179) 9.551 5.205 ( 0.000 6.190 -0.039) 6.190 5.248 ( 0.000 2.991 0.959) 3.141 5.272 ( 0.000 6.389 -0.636) 6.421 5.310 ( 0.000 5.997 0.282) 6.004 5.345 ( 0.000 7.693 -3.333) 8.384 5.728 ( 0.000 0.775 1.703) 1.871 5.743 ( 0.000 -2.723 0.227) 2.733 6.147 ( 0.000 -2.130 1.027) 2.365 6.175 ( 0.000 -10.387 -1.492) 10.494 6.220 ( 0.000 -10.156 1.468) 10.261 6.260 ( 0.000 -8.574 -2.413) 8.907 6.667 ( 0.000 0.385 1.094) 1.159 6.679 ( 0.000 0.994 -0.279) 1.032 6.722 ( 0.000 2.483 2.801) 3.743 6.785 ( 0.000 1.889 -2.892) 3.454 7.385 ( 0.000 -0.336 4.279) 4.292 7.496 ( 0.000 -1.630 -6.392) 6.597 7.776 ( 0.000 0.004 0.842) 0.842 7.795 ( 0.000 -1.207 -0.874) 1.490 8.015 ( 0.000 -1.621 6.761) 6.952 8.144 ( 0.000 0.082 -5.824) 5.824 8.371 ( 0.000 -0.420 3.872) 3.894 8.457 ( 0.000 1.375 -4.836) 5.028 8.550 ( 0.000 0.515 0.477) 0.702 8.558 ( 0.000 -0.061 -0.089) 0.108 8.756 ( 0.000 -0.644 3.087) 3.153 8.805 ( 0.000 -0.805 -1.734) 1.912 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 2.536 16.292 2.600) 16.692 1.341 ( 0.507 14.379 -0.685) 14.404 1.426 ( 1.901 15.594 -0.396) 15.714 1.498 ( 2.642 14.765 -4.436) 15.642 1.689 ( 2.228 3.958 6.899) 8.260 1.804 ( -1.771 2.959 -4.633) 5.776 1.861 ( -1.437 6.139 1.007) 6.385 1.942 ( -1.519 6.661 -6.040) 9.119 2.006 ( -5.052 1.599 4.478) 6.938 2.053 ( 0.914 3.582 3.222) 4.904 2.076 ( -1.966 2.333 0.085) 3.052 2.100 ( -2.045 1.815 -1.752) 3.248 2.168 ( 0.509 2.107 -2.237) 3.115 2.191 ( 1.843 2.507 -1.939) 3.667 2.261 ( 0.632 1.052 3.118) 3.351 2.303 ( 1.147 4.379 -0.343) 4.540 2.423 ( 3.653 5.990 2.262) 7.372 2.430 ( 3.301 1.376 1.757) 3.985 2.462 ( 0.518 3.958 2.671) 4.803 2.516 ( -0.790 3.673 1.744) 4.142 2.545 ( 0.984 0.932 -2.894) 3.195 2.571 ( 0.806 8.803 -0.284) 8.844 2.615 ( 1.508 8.838 -2.016) 9.189 2.681 ( 3.410 11.407 -5.569) 13.144 2.735 ( 0.536 3.573 2.733) 4.530 2.777 ( 1.223 5.925 -1.241) 6.176 2.974 ( -3.260 2.644 3.610) 5.536 3.026 ( -3.249 4.251 -1.369) 5.522 3.094 ( 0.480 8.819 1.285) 8.925 3.101 ( -1.244 5.187 2.859) 6.052 3.143 ( -2.512 4.432 -2.398) 5.631 3.189 ( 0.412 1.782 -3.698) 4.126 3.259 ( 0.466 0.983 0.212) 1.109 3.268 ( -0.141 -1.241 -0.404) 1.313 3.353 ( 0.400 4.410 2.667) 5.169 3.386 ( 1.422 3.565 -0.750) 3.911 3.686 ( 1.230 1.216 0.826) 1.917 3.710 ( 1.006 1.886 -1.520) 2.622 4.057 ( -0.147 -3.201 0.554) 3.252 4.065 ( -0.383 -3.872 -0.151) 3.894 4.912 ( 0.136 2.710 0.844) 2.842 4.928 ( 0.444 3.480 -0.681) 3.574 5.071 ( 1.116 -1.225 1.739) 2.402 5.109 ( 0.569 1.596 -1.596) 2.328 5.161 ( -2.192 6.389 1.353) 6.889 5.179 ( -2.734 5.760 -0.261) 6.381 5.216 ( -1.737 3.054 1.194) 3.711 5.261 ( -1.400 6.536 -2.812) 7.252 5.334 ( 1.804 6.246 0.953) 6.570 5.354 ( 0.872 7.227 -1.139) 7.367 5.681 ( -4.413 1.884 1.899) 5.161 5.710 ( -3.606 -1.260 -0.721) 3.888 6.142 ( -0.022 -2.883 1.499) 3.249 6.180 ( 0.491 -9.989 -1.813) 10.164 6.217 ( -0.336 -10.569 1.449) 10.673 6.254 ( -0.570 -9.014 -2.172) 9.289 6.672 ( 0.404 -0.282 1.309) 1.398 6.692 ( 0.654 0.573 -0.754) 1.151 6.750 ( 2.967 0.881 2.659) 4.081 6.805 ( 2.011 1.136 -2.395) 3.327 7.421 ( 3.597 -0.464 3.821) 5.268 7.525 ( 2.907 -1.666 -6.354) 7.183 7.790 ( 1.422 0.098 1.063) 1.778 7.810 ( 1.588 -1.085 -0.856) 2.105 7.978 ( -3.584 -2.107 6.441) 7.666 8.098 ( -4.493 -0.642 -5.341) 7.008 8.264 ( -8.704 0.525 2.958) 9.208 8.324 ( -10.135 0.508 -2.912) 10.557 8.611 ( 4.405 1.534 0.709) 4.718 8.624 ( 4.146 0.088 -0.471) 4.174 8.795 ( 2.922 -1.058 1.638) 3.512 8.825 ( 1.581 -0.933 -1.158) 2.171 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 2.895 12.533 4.145) 13.514 1.372 ( 3.592 11.362 2.298) 12.136 1.492 ( 4.427 11.083 -4.042) 12.600 1.553 ( 2.023 13.082 -7.460) 15.195 1.689 ( -5.785 3.847 3.803) 7.920 1.725 ( -1.523 6.164 3.398) 7.201 1.805 ( -7.652 4.667 -3.466) 9.610 1.863 ( -4.287 5.833 -4.563) 8.557 1.969 ( 2.322 5.467 5.030) 7.784 2.045 ( 3.620 4.374 -1.524) 5.878 2.112 ( 3.890 4.354 2.051) 6.188 2.128 ( 1.352 3.631 0.873) 3.972 2.188 ( -0.772 2.735 -0.753) 2.940 2.197 ( -0.670 3.037 0.700) 3.188 2.287 ( 1.941 0.463 1.210) 2.334 2.323 ( 0.737 0.082 -2.048) 2.178 2.427 ( -1.651 4.425 2.277) 5.244 2.460 ( 0.095 0.428 1.677) 1.733 2.486 ( -1.037 2.898 -1.684) 3.508 2.501 ( -1.199 -1.614 -1.240) 2.363 2.557 ( 2.464 1.671 0.801) 3.083 2.594 ( 3.599 3.043 -2.528) 5.348 2.683 ( 3.454 7.930 2.974) 9.146 2.734 ( -1.074 5.774 0.156) 5.875 2.757 ( 3.901 7.775 1.450) 8.818 2.821 ( 1.728 10.518 -2.825) 11.027 2.918 ( -1.953 0.590 3.472) 4.027 2.990 ( 0.949 5.694 -2.923) 6.470 3.029 ( -2.673 5.644 0.718) 6.286 3.065 ( -3.607 6.792 -1.590) 7.853 3.157 ( 0.516 8.017 -0.304) 8.039 3.186 ( -1.841 2.930 -2.697) 4.387 3.250 ( 0.170 7.484 1.048) 7.559 3.264 ( 0.242 3.960 -0.102) 3.968 3.361 ( 0.246 2.152 2.781) 3.525 3.399 ( -0.381 3.058 -1.033) 3.250 3.716 ( 1.653 0.260 0.388) 1.718 3.731 ( 0.939 0.594 -1.099) 1.562 4.054 ( -0.123 -3.036 0.455) 3.072 4.057 ( -0.322 -3.328 0.162) 3.348 4.933 ( 2.278 4.261 0.796) 4.897 4.949 ( 2.053 4.598 -0.722) 5.086 5.070 ( -3.616 9.394 1.418) 10.166 5.092 ( -1.014 4.486 -0.021) 4.599 5.106 ( -3.075 3.242 0.323) 4.480 5.134 ( -1.338 1.337 -2.254) 2.943 5.210 ( 0.980 1.510 1.528) 2.361 5.244 ( -0.203 3.974 -1.497) 4.252 5.360 ( 1.207 6.217 0.981) 6.409 5.375 ( 1.101 6.537 -0.486) 6.647 5.591 ( -4.219 4.504 1.432) 6.336 5.621 ( -5.057 2.031 -1.296) 5.602 6.154 ( 1.191 -5.682 1.561) 6.011 6.190 ( 0.303 -9.441 -1.580) 9.577 6.210 ( -0.095 -11.195 1.130) 11.252 6.241 ( -0.880 -10.053 -1.601) 10.218 6.680 ( 0.417 -0.602 0.884) 1.148 6.695 ( -0.214 -0.243 -0.575) 0.660 6.814 ( 3.223 -1.200 1.685) 3.830 6.844 ( 1.696 -0.831 -1.088) 2.180 7.508 ( 5.250 -0.436 2.327) 5.760 7.588 ( 2.979 -1.102 -5.819) 6.629 7.826 ( 2.010 -0.448 2.901) 3.558 7.857 ( 3.620 -1.014 -0.902) 3.866 7.909 ( -2.551 -3.372 4.151) 5.925 7.996 ( -5.697 -1.941 -3.943) 7.195 8.099 ( -8.080 1.472 1.860) 8.421 8.132 ( -9.547 0.862 -1.489) 9.701 8.685 ( 3.169 1.030 0.448) 3.362 8.692 ( 2.877 0.436 -0.236) 2.920 8.835 ( 1.115 -0.894 0.584) 1.544 8.846 ( 0.458 -0.840 -0.479) 1.070 ======================= Grid point 115 (44/56) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -3.011 6.867 3.044) 8.093 1.401 ( 3.011 6.867 3.044) 8.093 1.546 ( -2.300 8.663 -2.805) 9.392 1.546 ( 2.300 8.663 -2.805) 9.392 1.655 ( -5.916 9.482 -0.930) 11.215 1.655 ( 5.916 9.482 -0.930) 11.215 1.768 ( -5.147 8.428 -2.459) 10.177 1.768 ( 5.147 8.428 -2.459) 10.177 2.072 ( -6.277 5.015 5.231) 9.587 2.072 ( 6.277 5.015 5.231) 9.587 2.142 ( -4.617 4.276 -1.225) 6.411 2.142 ( 4.617 4.276 -1.225) 6.411 2.172 ( -1.643 2.146 0.763) 2.808 2.172 ( 1.643 2.146 0.763) 2.808 2.320 ( -1.166 -0.832 -0.107) 1.437 2.320 ( 1.166 -0.832 -0.107) 1.437 2.426 ( -2.385 4.674 -1.900) 5.581 2.426 ( 2.385 4.674 -1.900) 5.581 2.478 ( -1.425 -1.594 -1.057) 2.385 2.478 ( 1.425 -1.594 -1.057) 2.385 2.636 ( -3.241 1.092 2.288) 4.115 2.636 ( 3.241 1.092 2.288) 4.115 2.696 ( -2.347 5.532 -0.132) 6.011 2.696 ( 2.347 5.532 -0.132) 6.011 2.815 ( -2.536 1.452 0.693) 3.003 2.815 ( 2.536 1.452 0.693) 3.003 2.938 ( -4.531 7.832 0.444) 9.060 2.938 ( 4.531 7.832 0.444) 9.060 3.062 ( -0.442 9.002 -0.558) 9.030 3.062 ( 0.442 9.002 -0.558) 9.030 3.128 ( -1.030 8.994 -2.254) 9.329 3.128 ( 1.030 8.994 -2.254) 9.329 3.271 ( -0.411 5.979 0.310) 6.001 3.271 ( 0.411 5.979 0.310) 6.001 3.375 ( -1.569 1.874 0.622) 2.522 3.375 ( 1.569 1.874 0.622) 2.522 3.737 ( -0.432 -0.136 -0.351) 0.573 3.737 ( 0.432 -0.136 -0.351) 0.573 4.053 ( -0.096 -3.043 0.378) 3.068 4.053 ( 0.096 -3.043 0.378) 3.068 4.994 ( -3.755 7.177 0.728) 8.132 4.994 ( 3.755 7.177 0.728) 8.132 5.010 ( -4.138 6.171 -0.544) 7.450 5.010 ( 4.138 6.171 -0.544) 7.450 5.112 ( -0.876 2.472 -0.876) 2.765 5.112 ( 0.876 2.472 -0.876) 2.765 5.235 ( -1.166 1.715 1.191) 2.392 5.235 ( 1.166 1.715 1.191) 2.392 5.382 ( -0.657 5.729 -0.417) 5.781 5.382 ( 0.657 5.729 -0.417) 5.781 5.555 ( -1.015 5.093 -0.065) 5.193 5.555 ( 1.015 5.093 -0.065) 5.193 6.179 ( -1.207 -8.288 0.789) 8.413 6.179 ( 1.207 -8.288 0.789) 8.413 6.222 ( -1.009 -10.997 -0.936) 11.083 6.222 ( 1.009 -10.997 -0.936) 11.083 6.688 ( -0.440 -0.653 0.080) 0.791 6.688 ( 0.440 -0.653 0.080) 0.791 6.854 ( -0.820 -1.822 0.384) 2.034 6.854 ( 0.820 -1.822 0.384) 2.034 7.594 ( -2.902 -0.014 -1.420) 3.231 7.594 ( 2.902 -0.014 -1.420) 3.231 7.867 ( -3.236 -4.934 2.631) 6.460 7.867 ( 3.236 -4.934 2.631) 6.460 7.937 ( -2.394 0.031 -2.056) 3.156 7.937 ( 2.394 0.031 -2.056) 3.156 8.002 ( -1.181 1.586 0.395) 2.017 8.002 ( 1.181 1.586 0.395) 2.017 8.720 ( -0.231 0.558 0.073) 0.609 8.720 ( 0.231 0.558 0.073) 0.609 8.845 ( -0.309 -0.639 0.030) 0.711 8.845 ( 0.309 -0.639 0.030) 0.711 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 15.139 0.652) 15.153 1.599 ( 0.000 13.051 -2.165) 13.229 1.697 ( 0.000 7.728 2.072) 8.001 1.718 ( 0.000 13.421 1.035) 13.461 1.767 ( 0.000 5.970 4.035) 7.206 1.846 ( 0.000 -0.115 -5.464) 5.465 1.963 ( 0.000 1.872 0.476) 1.931 2.041 ( 0.000 5.174 -4.483) 6.846 2.066 ( 0.000 1.116 3.040) 3.238 2.112 ( 0.000 0.631 -0.744) 0.975 2.155 ( 0.000 -0.640 -2.365) 2.450 2.170 ( 0.000 2.164 -1.601) 2.692 2.199 ( 0.000 5.338 0.896) 5.413 2.216 ( 0.000 5.574 -0.811) 5.633 2.286 ( 0.000 1.192 2.842) 3.082 2.317 ( 0.000 -1.077 -0.664) 1.265 2.382 ( 0.000 -1.968 0.611) 2.061 2.389 ( 0.000 -2.644 0.172) 2.650 2.473 ( 0.000 0.926 0.811) 1.231 2.473 ( 0.000 -3.405 0.689) 3.474 2.635 ( 0.000 0.600 5.206) 5.240 2.716 ( 0.000 -1.099 5.868) 5.970 2.745 ( 0.000 2.568 -4.891) 5.524 2.805 ( 0.000 0.264 -3.399) 3.409 2.871 ( 0.000 16.226 1.339) 16.281 2.918 ( 0.000 11.390 -3.026) 11.785 3.008 ( 0.000 -1.520 2.900) 3.274 3.069 ( 0.000 -5.008 -2.216) 5.476 3.115 ( 0.000 -2.511 2.764) 3.734 3.180 ( 0.000 3.311 -3.422) 4.762 3.218 ( 0.000 5.096 -0.583) 5.129 3.224 ( 0.000 4.577 -0.784) 4.644 3.410 ( 0.000 12.110 -0.292) 12.113 3.421 ( 0.000 11.215 -1.365) 11.297 3.483 ( 0.000 8.779 1.552) 8.916 3.492 ( 0.000 9.174 0.732) 9.204 3.727 ( 0.000 3.564 1.659) 3.931 3.762 ( 0.000 3.427 -1.636) 3.797 3.995 ( 0.000 -3.501 0.575) 3.548 4.002 ( 0.000 -2.595 -0.139) 2.599 4.962 ( 0.000 1.975 0.905) 2.172 4.964 ( 0.000 0.516 0.954) 1.085 5.005 ( 0.000 -2.033 -0.328) 2.059 5.020 ( 0.000 -4.062 -1.572) 4.356 5.270 ( 0.000 1.752 0.522) 1.828 5.276 ( 0.000 2.336 -0.055) 2.336 5.380 ( 0.000 7.384 2.161) 7.694 5.394 ( 0.000 5.891 -0.033) 5.891 5.434 ( 0.000 6.582 1.135) 6.679 5.502 ( 0.000 7.066 -4.449) 8.350 5.695 ( 0.000 -1.980 1.721) 2.624 5.726 ( 0.000 -0.804 -1.038) 1.313 5.962 ( 0.000 -10.198 1.380) 10.291 5.991 ( 0.000 -9.607 -1.300) 9.694 6.161 ( 0.000 -2.832 0.274) 2.845 6.165 ( 0.000 -0.035 -0.099) 0.105 6.688 ( 0.000 1.916 1.437) 2.395 6.708 ( 0.000 1.960 -0.509) 2.025 6.773 ( 0.000 2.450 1.426) 2.835 6.815 ( 0.000 1.167 -2.367) 2.639 7.384 ( 0.000 0.243 3.250) 3.259 7.466 ( 0.000 -1.496 -4.517) 4.759 7.760 ( 0.000 -1.426 0.093) 1.429 7.761 ( 0.000 -1.968 -0.041) 1.968 7.983 ( 0.000 -1.387 5.790) 5.954 8.107 ( 0.000 -3.006 -6.468) 7.133 8.337 ( 0.000 -2.623 4.511) 5.218 8.410 ( 0.000 -4.116 -2.774) 4.964 8.599 ( 0.000 3.547 0.544) 3.588 8.618 ( 0.000 4.031 -1.480) 4.294 8.748 ( 0.000 -0.225 2.654) 2.664 8.792 ( 0.000 -0.701 -1.602) 1.749 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.140 14.142 0.111) 14.143 1.586 ( -1.230 11.529 -0.911) 11.630 1.677 ( -1.552 7.285 4.187) 8.544 1.750 ( 3.651 10.760 -0.545) 11.375 1.794 ( 1.606 9.008 0.571) 9.168 1.824 ( -2.001 -0.733 -5.389) 5.796 1.953 ( -1.028 3.413 1.883) 4.031 2.034 ( -2.661 3.588 -0.773) 4.534 2.070 ( 0.579 3.538 -2.001) 4.106 2.108 ( 1.749 2.366 1.530) 3.317 2.134 ( -1.894 4.148 -0.973) 4.663 2.165 ( 0.072 2.990 -1.156) 3.206 2.209 ( 1.768 2.855 1.202) 3.567 2.248 ( 2.346 2.983 -2.240) 4.407 2.281 ( -0.083 1.573 2.952) 3.346 2.317 ( -0.390 -1.249 -0.463) 1.388 2.397 ( 0.955 -2.637 0.858) 2.933 2.419 ( 2.063 -3.236 -0.973) 3.959 2.480 ( 1.294 -1.430 1.461) 2.419 2.489 ( 1.805 0.284 0.986) 2.076 2.589 ( -3.925 0.162 3.267) 5.109 2.674 ( -4.142 1.162 -1.630) 4.601 2.735 ( -0.845 0.149 1.128) 1.417 2.795 ( -0.389 0.105 -2.791) 2.820 2.884 ( 0.118 7.267 4.265) 8.426 2.958 ( 3.032 9.078 -2.590) 9.915 3.019 ( -2.177 1.742 0.745) 2.886 3.070 ( -1.130 -2.017 -2.752) 3.594 3.112 ( 2.981 2.161 1.241) 3.886 3.139 ( 0.208 1.645 -1.059) 1.968 3.252 ( 2.111 4.625 0.187) 5.087 3.274 ( 3.599 7.553 -0.821) 8.407 3.368 ( -2.752 11.069 0.508) 11.417 3.410 ( -1.036 10.176 -2.564) 10.545 3.504 ( 1.255 9.168 1.621) 9.395 3.517 ( 1.395 8.834 0.409) 8.953 3.730 ( 0.336 3.103 1.469) 3.449 3.761 ( -0.011 3.025 -1.545) 3.397 3.995 ( -0.004 -3.355 0.602) 3.409 4.002 ( -0.060 -2.666 -0.080) 2.668 4.946 ( 0.588 0.681 1.351) 1.623 4.974 ( 0.192 0.669 -1.243) 1.425 5.042 ( 4.457 -0.555 1.574) 4.760 5.079 ( 4.247 -1.423 -1.865) 4.852 5.233 ( -3.281 1.697 0.813) 3.782 5.248 ( -3.021 1.964 -0.602) 3.653 5.344 ( -2.333 7.631 2.804) 8.457 5.397 ( -0.661 6.346 -2.242) 6.763 5.461 ( 2.051 6.634 1.610) 7.128 5.505 ( 0.196 7.380 -2.664) 7.848 5.674 ( -2.014 -1.502 1.421) 2.886 5.703 ( -2.266 -0.010 -1.076) 2.509 5.963 ( 0.149 -10.424 1.364) 10.514 5.992 ( 0.135 -9.666 -1.335) 9.759 6.130 ( -2.887 -2.960 0.742) 4.201 6.144 ( -2.265 -2.482 -0.513) 3.399 6.690 ( 0.189 1.904 1.392) 2.366 6.716 ( 0.389 1.818 -1.246) 2.238 6.776 ( 0.672 1.576 2.196) 2.785 6.824 ( 0.732 0.761 -2.317) 2.546 7.417 ( 3.376 0.082 2.957) 4.489 7.494 ( 2.915 -1.545 -4.450) 5.539 7.770 ( 1.171 -1.763 0.417) 2.157 7.777 ( 1.529 -1.931 -0.267) 2.477 7.942 ( -4.006 -1.371 5.556) 6.986 8.057 ( -4.860 -2.845 -5.800) 8.084 8.252 ( -7.502 -1.651 3.257) 8.343 8.303 ( -8.929 -2.339 -1.870) 9.418 8.651 ( 3.841 2.353 0.312) 4.515 8.661 ( 3.296 2.994 -0.698) 4.507 8.778 ( 2.466 -0.772 1.662) 3.072 8.808 ( 1.358 -0.926 -1.160) 2.012 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -1.612 9.834 1.930) 10.151 1.570 ( -1.327 8.947 0.351) 9.052 1.680 ( 1.389 7.423 0.422) 7.563 1.762 ( -2.301 5.863 -6.857) 9.311 1.814 ( 1.414 9.377 1.179) 9.556 1.835 ( 2.607 7.479 0.047) 7.921 1.919 ( -2.645 6.995 0.883) 7.531 1.972 ( -3.492 5.140 -1.506) 6.394 2.085 ( 2.244 6.216 4.366) 7.920 2.134 ( 2.652 2.990 -0.242) 4.004 2.165 ( 2.744 1.104 -0.489) 2.998 2.193 ( 2.769 3.430 -1.785) 4.756 2.243 ( 1.196 0.942 1.052) 1.850 2.261 ( -1.813 2.933 0.508) 3.485 2.284 ( 0.416 0.326 0.546) 0.760 2.298 ( -1.911 -0.448 0.359) 1.996 2.413 ( 1.164 -1.425 0.939) 2.066 2.439 ( 0.412 -2.601 -1.649) 3.107 2.503 ( -1.237 1.189 0.673) 1.843 2.524 ( -1.613 -0.760 -1.248) 2.176 2.545 ( 3.155 -0.981 2.910) 4.403 2.604 ( -0.523 -0.466 -3.835) 3.898 2.721 ( -1.161 -2.086 2.971) 3.811 2.778 ( -2.087 -1.442 -2.289) 3.417 2.854 ( -1.908 3.619 6.777) 7.916 2.935 ( -5.106 1.943 0.707) 5.509 3.008 ( 1.819 3.386 -3.592) 5.261 3.039 ( -1.029 0.611 -5.938) 6.057 3.193 ( 3.817 4.414 1.950) 6.153 3.211 ( 5.426 8.032 0.387) 9.701 3.283 ( 0.708 8.074 2.578) 8.505 3.322 ( -1.182 6.535 2.033) 6.945 3.356 ( 4.452 10.838 -2.900) 12.071 3.400 ( 0.433 7.856 -3.380) 8.563 3.502 ( -1.696 9.407 1.572) 9.687 3.518 ( -1.623 8.440 0.097) 8.595 3.741 ( 0.779 2.246 0.881) 2.535 3.761 ( -0.112 2.266 -0.999) 2.479 3.995 ( 0.032 -3.128 0.531) 3.173 3.999 ( -0.174 -2.826 0.110) 2.834 4.987 ( 3.704 1.356 0.838) 4.032 5.003 ( 2.869 0.906 -0.547) 3.058 5.134 ( 4.047 2.958 0.490) 5.037 5.148 ( -1.178 1.688 -0.546) 2.130 5.172 ( -0.421 1.598 -0.303) 1.680 5.178 ( -1.925 1.810 -0.541) 2.697 5.300 ( -2.146 7.333 3.204) 8.286 5.368 ( -2.606 7.056 -3.396) 8.253 5.485 ( 0.336 6.579 1.599) 6.779 5.508 ( 0.139 7.116 -0.695) 7.151 5.635 ( -1.679 -0.103 0.610) 1.789 5.653 ( -2.528 1.470 -0.931) 3.069 5.973 ( 1.066 -10.687 1.261) 10.814 6.000 ( 0.916 -9.521 -1.283) 9.651 6.066 ( -3.617 -6.253 1.230) 7.328 6.088 ( -3.291 -5.578 -0.927) 6.543 6.695 ( 0.387 1.933 1.017) 2.218 6.714 ( -0.485 1.972 -0.737) 2.161 6.802 ( 1.763 -0.141 1.410) 2.262 6.835 ( 0.272 -0.277 -1.586) 1.632 7.503 ( 5.441 -0.065 2.012) 5.802 7.565 ( 4.169 -1.207 -4.240) 6.067 7.787 ( -1.061 -2.764 2.039) 3.595 7.803 ( 0.128 -3.571 0.108) 3.575 7.877 ( -0.170 -0.576 3.167) 3.224 7.958 ( -4.155 -1.897 -4.261) 6.247 8.101 ( -7.828 -1.042 1.833) 8.107 8.129 ( -8.845 -1.235 -0.970) 8.983 8.715 ( 2.623 1.652 0.088) 3.101 8.717 ( 2.356 1.941 -0.102) 3.054 8.816 ( 1.326 -1.023 0.620) 1.786 8.828 ( 0.602 -1.052 -0.489) 1.307 ======================= Grid point 122 (48/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -0.952 7.583 1.827) 7.858 1.542 ( 0.952 7.583 1.827) 7.858 1.715 ( -2.315 8.059 -3.700) 9.165 1.715 ( 2.315 8.059 -3.700) 9.165 1.858 ( -3.228 10.066 1.109) 10.629 1.858 ( 3.228 10.066 1.109) 10.629 1.899 ( -4.029 5.933 -0.900) 7.228 1.899 ( 4.029 5.933 -0.900) 7.228 2.169 ( -4.159 3.486 3.452) 6.432 2.169 ( 4.159 3.486 3.452) 6.432 2.191 ( -3.093 2.272 0.702) 3.902 2.191 ( 3.093 2.272 0.702) 3.902 2.244 ( -1.519 3.545 -0.736) 3.927 2.244 ( 1.519 3.545 -0.736) 3.927 2.277 ( -0.777 -2.138 -0.796) 2.410 2.277 ( 0.777 -2.138 -0.796) 2.410 2.437 ( -0.937 -1.213 -0.815) 1.735 2.437 ( 0.937 -1.213 -0.815) 1.735 2.484 ( -0.700 0.781 -1.493) 1.825 2.484 ( 0.700 0.781 -1.493) 1.825 2.615 ( -2.682 -1.792 2.127) 3.863 2.615 ( 2.682 -1.792 2.127) 3.863 2.716 ( -2.996 -2.327 -1.192) 3.977 2.716 ( 2.996 -2.327 -1.192) 3.977 2.861 ( -2.466 2.924 4.067) 5.583 2.861 ( 2.466 2.924 4.067) 5.583 3.027 ( -0.516 1.829 -5.161) 5.500 3.027 ( 0.516 1.829 -5.161) 5.500 3.252 ( -2.276 6.428 2.614) 7.302 3.252 ( 2.276 6.428 2.614) 7.302 3.296 ( -2.328 7.833 -0.627) 8.195 3.296 ( 2.328 7.833 -0.627) 8.195 3.433 ( -1.807 10.592 -0.513) 10.757 3.433 ( 1.807 10.592 -0.513) 10.757 3.464 ( -2.143 7.498 -0.224) 7.802 3.464 ( 2.143 7.498 -0.224) 7.802 3.755 ( -0.560 1.897 -0.014) 1.978 3.755 ( 0.560 1.897 -0.014) 1.978 3.996 ( -0.121 -2.968 0.337) 2.990 3.996 ( 0.121 -2.968 0.337) 2.990 5.069 ( -3.532 0.955 0.224) 3.666 5.069 ( 3.532 0.955 0.224) 3.666 5.079 ( -3.951 1.711 -0.213) 4.311 5.079 ( 3.951 1.711 -0.213) 4.311 5.210 ( -1.523 6.820 -0.043) 6.988 5.210 ( 1.523 6.820 -0.043) 6.988 5.302 ( -3.429 5.098 0.087) 6.145 5.302 ( 3.429 5.098 0.087) 6.145 5.497 ( -1.093 6.121 -0.148) 6.220 5.497 ( 1.093 6.121 -0.148) 6.220 5.623 ( -0.551 1.867 -0.035) 1.947 5.623 ( 0.551 1.867 -0.035) 1.947 6.006 ( -2.451 -9.784 1.226) 10.161 6.006 ( 2.451 -9.784 1.226) 10.161 6.032 ( -2.400 -8.054 -1.084) 8.474 6.032 ( 2.400 -8.054 -1.084) 8.474 6.704 ( -0.519 1.991 0.275) 2.076 6.704 ( 0.519 1.991 0.275) 2.076 6.829 ( -0.919 -0.833 -0.203) 1.257 6.829 ( 0.919 -0.833 -0.203) 1.257 7.595 ( -2.828 0.250 -1.022) 3.018 7.595 ( 2.828 0.250 -1.022) 3.018 7.766 ( -2.065 -4.918 1.331) 5.498 7.766 ( 2.065 -4.918 1.331) 5.498 7.933 ( -2.673 -0.433 -0.761) 2.813 7.933 ( 2.673 -0.433 -0.761) 2.813 8.007 ( -1.684 -1.037 0.274) 1.997 8.007 ( 1.684 -1.037 0.274) 1.997 8.741 ( -0.012 1.411 0.012) 1.411 8.741 ( 0.012 1.411 0.012) 1.411 8.830 ( -0.298 -0.962 0.041) 1.008 8.830 ( 0.298 -0.962 0.041) 1.008 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.000 -0.143 0.462) 0.484 1.787 ( 0.000 -0.538 -2.572) 2.628 1.833 ( 0.000 11.849 -0.508) 11.860 1.837 ( 0.000 7.142 -2.553) 7.584 1.916 ( 0.000 6.531 5.295) 8.408 1.930 ( 0.000 8.298 1.394) 8.414 2.010 ( 0.000 4.035 0.650) 4.087 2.096 ( 0.000 0.594 1.608) 1.715 2.101 ( 0.000 0.466 -4.835) 4.858 2.124 ( 0.000 0.763 2.585) 2.695 2.155 ( 0.000 -0.406 -2.854) 2.883 2.177 ( 0.000 -0.448 -1.242) 1.320 2.248 ( 0.000 -4.433 2.382) 5.033 2.274 ( 0.000 -2.256 1.818) 2.898 2.302 ( 0.000 1.143 -1.696) 2.045 2.311 ( 0.000 3.785 -0.644) 3.840 2.360 ( 0.000 0.704 0.049) 0.706 2.361 ( 0.000 -0.201 -0.146) 0.248 2.443 ( 0.000 1.159 3.003) 3.219 2.491 ( 0.000 0.809 -1.538) 1.738 2.612 ( 0.000 -0.723 3.281) 3.360 2.726 ( 0.000 1.342 3.212) 3.481 2.732 ( 0.000 -4.384 -7.827) 8.971 2.776 ( 0.000 -1.471 -2.193) 2.640 2.949 ( 0.000 -0.788 2.059) 2.204 2.972 ( 0.000 -1.590 1.483) 2.174 3.016 ( 0.000 0.632 1.364) 1.503 3.048 ( 0.000 -2.782 4.034) 4.901 3.155 ( 0.000 5.345 -3.542) 6.413 3.205 ( 0.000 0.599 -4.863) 4.900 3.338 ( 0.000 6.612 2.119) 6.944 3.361 ( 0.000 6.265 -0.179) 6.268 3.577 ( 0.000 5.951 0.168) 5.953 3.586 ( 0.000 5.720 -0.602) 5.752 3.665 ( 0.000 7.747 0.744) 7.783 3.672 ( 0.000 8.001 0.172) 8.003 3.800 ( 0.000 3.537 0.444) 3.565 3.819 ( 0.000 2.214 -1.628) 2.748 3.938 ( 0.000 -2.130 1.547) 2.632 3.956 ( 0.000 -2.126 -0.377) 2.159 4.932 ( 0.000 -1.881 1.036) 2.148 4.946 ( 0.000 -2.645 -0.029) 2.645 5.000 ( 0.000 1.245 -0.296) 1.280 5.009 ( 0.000 0.809 -0.858) 1.179 5.297 ( 0.000 1.169 0.792) 1.411 5.307 ( 0.000 0.948 -0.113) 0.955 5.491 ( 0.000 4.267 0.375) 4.283 5.493 ( 0.000 4.075 -0.195) 4.079 5.547 ( 0.000 4.662 1.102) 4.791 5.593 ( 0.000 2.369 -2.810) 3.675 5.672 ( 0.000 -0.262 2.134) 2.150 5.712 ( 0.000 -0.287 -1.655) 1.680 5.802 ( 0.000 -6.234 1.710) 6.464 5.835 ( 0.000 -6.362 -1.390) 6.512 6.133 ( 0.000 -0.348 1.414) 1.456 6.159 ( 0.000 -0.722 -1.081) 1.299 6.731 ( 0.000 2.114 0.971) 2.326 6.745 ( 0.000 1.537 -0.365) 1.580 6.812 ( 0.000 1.545 0.435) 1.605 6.830 ( 0.000 0.462 -1.261) 1.343 7.395 ( 0.000 0.808 1.859) 2.027 7.438 ( 0.000 -1.337 -2.249) 2.617 7.728 ( 0.000 -1.266 0.185) 1.279 7.732 ( 0.000 -1.280 -0.115) 1.285 7.971 ( 0.000 0.217 3.351) 3.358 8.046 ( 0.000 -3.158 -3.831) 4.965 8.293 ( 0.000 -1.530 2.407) 2.852 8.334 ( 0.000 -3.423 -1.570) 3.766 8.659 ( 0.000 2.417 0.602) 2.491 8.678 ( 0.000 1.889 -1.298) 2.292 8.748 ( 0.000 0.261 1.800) 1.819 8.777 ( 0.000 -0.839 -1.068) 1.358 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.17 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -1.057 1.416 1.223) 2.149 1.783 ( -1.469 0.137 -2.552) 2.948 1.788 ( -3.205 9.099 1.661) 9.789 1.830 ( 0.257 8.222 -3.179) 8.818 1.924 ( 1.733 6.441 2.259) 7.043 1.964 ( 1.634 6.454 -0.336) 6.666 2.027 ( 1.523 4.733 1.004) 5.072 2.088 ( -0.703 1.711 -2.828) 3.379 2.110 ( 1.326 0.646 2.019) 2.500 2.138 ( 1.052 0.578 2.038) 2.365 2.175 ( 0.107 -0.408 -1.741) 1.792 2.185 ( 1.555 -1.113 -1.170) 2.242 2.247 ( -0.077 -2.660 2.746) 3.824 2.255 ( -1.367 -0.767 1.650) 2.275 2.301 ( -0.809 2.777 -0.608) 2.956 2.322 ( 1.903 0.600 -2.527) 3.220 2.378 ( 1.888 0.398 0.026) 1.930 2.387 ( 2.315 -0.218 -0.859) 2.479 2.460 ( 1.696 0.681 2.837) 3.375 2.498 ( 0.818 0.282 0.008) 0.865 2.582 ( -2.860 0.448 2.083) 3.567 2.680 ( -4.151 -1.203 -5.700) 7.154 2.715 ( -1.622 -0.525 2.063) 2.676 2.764 ( -1.374 -2.519 -2.102) 3.557 2.938 ( -0.491 1.653 3.960) 4.319 2.978 ( -1.227 -2.650 2.751) 4.012 3.003 ( -0.673 -1.459 -0.806) 1.797 3.053 ( -0.214 -1.581 -0.018) 1.595 3.169 ( 1.233 2.867 -3.327) 4.562 3.204 ( 2.410 1.463 -4.339) 5.174 3.385 ( 4.443 7.632 4.167) 9.765 3.418 ( 4.241 5.892 1.691) 7.454 3.554 ( -1.842 7.212 -1.416) 7.577 3.573 ( -1.927 5.951 -2.507) 6.739 3.666 ( 0.472 6.831 1.701) 7.055 3.680 ( 0.147 6.725 0.270) 6.732 3.797 ( -0.228 3.478 0.578) 3.533 3.817 ( -0.200 2.520 -1.544) 2.962 3.936 ( -0.099 -2.492 1.262) 2.795 3.952 ( -0.410 -2.469 -0.325) 2.524 4.942 ( 1.652 -0.588 0.875) 1.959 4.956 ( 1.358 -1.448 -0.357) 2.017 5.059 ( 5.946 1.318 0.231) 6.095 5.072 ( 5.796 0.321 -0.949) 5.882 5.259 ( -3.559 1.160 0.797) 3.827 5.273 ( -3.520 0.710 -0.455) 3.620 5.466 ( -1.590 4.925 1.599) 5.417 5.499 ( -0.257 3.985 -1.758) 4.363 5.571 ( 1.928 4.143 1.275) 4.744 5.601 ( 0.900 2.026 -1.850) 2.888 5.665 ( -0.891 1.072 1.752) 2.239 5.702 ( -1.111 0.424 -1.709) 2.082 5.798 ( -0.331 -6.445 1.827) 6.707 5.834 ( -0.051 -6.482 -1.536) 6.662 6.080 ( -5.307 -1.494 1.600) 5.741 6.110 ( -4.967 -1.841 -1.190) 5.429 6.733 ( 0.291 2.245 0.977) 2.465 6.752 ( 0.584 1.540 -0.791) 1.827 6.805 ( -0.493 1.355 1.069) 1.795 6.833 ( 0.044 0.108 -1.492) 1.496 7.424 ( 3.103 0.664 1.728) 3.613 7.466 ( 2.881 -1.370 -2.193) 3.871 7.737 ( 0.886 -1.330 0.285) 1.624 7.742 ( 0.986 -1.506 -0.185) 1.809 7.931 ( -3.802 0.286 3.179) 4.964 8.001 ( -4.315 -2.858 -3.517) 6.257 8.220 ( -6.791 -1.272 1.888) 7.162 8.251 ( -7.527 -2.628 -1.174) 8.059 8.696 ( 2.974 1.977 0.494) 3.605 8.710 ( 2.570 1.814 -1.016) 3.306 8.766 ( 1.648 -0.425 1.412) 2.211 8.788 ( 1.040 -1.042 -0.846) 1.698 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -1.721 5.529 1.127) 5.899 1.718 ( -2.886 6.591 0.231) 7.198 1.785 ( 1.070 3.514 0.948) 3.794 1.836 ( -0.222 3.195 -4.165) 5.254 1.961 ( 2.035 5.086 0.727) 5.526 1.982 ( 0.336 5.388 -0.718) 5.446 2.056 ( 0.752 6.220 -0.079) 6.265 2.074 ( -1.324 5.722 -0.041) 5.873 2.135 ( 1.724 -1.318 1.565) 2.675 2.157 ( 1.051 -0.336 1.739) 2.060 2.163 ( -0.333 -1.188 -0.430) 1.306 2.207 ( -0.361 -2.727 -2.250) 3.554 2.239 ( 0.406 0.229 1.998) 2.052 2.258 ( 1.210 1.507 0.317) 1.959 2.301 ( 0.769 -0.512 1.424) 1.698 2.342 ( -0.695 0.088 -1.292) 1.470 2.422 ( 2.364 1.880 -0.716) 3.104 2.431 ( 2.049 2.232 -0.948) 3.175 2.498 ( 1.797 -0.093 2.242) 2.875 2.523 ( -0.434 0.763 2.908) 3.038 2.537 ( 1.116 0.416 -0.775) 1.422 2.607 ( -2.544 0.653 -5.456) 6.055 2.677 ( -2.361 -1.534 2.569) 3.811 2.722 ( -3.128 -3.573 -1.555) 4.997 2.908 ( -1.972 1.889 6.108) 6.691 2.954 ( -2.223 0.583 0.765) 2.422 2.993 ( 0.149 -2.647 -2.681) 3.770 3.030 ( -1.070 -1.899 -4.380) 4.893 3.235 ( 5.219 2.051 0.656) 5.646 3.284 ( 5.292 0.270 -3.486) 6.343 3.439 ( -2.908 5.654 5.035) 8.110 3.458 ( -0.139 6.000 3.766) 7.086 3.544 ( 1.308 6.603 -3.413) 7.547 3.553 ( 3.044 7.568 -3.486) 8.871 3.663 ( -1.287 6.322 1.105) 6.545 3.668 ( -1.511 6.110 0.813) 6.346 3.798 ( 0.385 3.468 0.557) 3.533 3.813 ( -0.213 3.075 -0.920) 3.217 3.935 ( 0.012 -3.005 0.584) 3.061 3.943 ( -0.429 -2.979 -0.191) 3.016 4.997 ( 3.958 0.040 0.412) 3.979 5.003 ( 3.620 -0.336 -0.196) 3.641 5.175 ( -4.555 0.880 0.401) 4.657 5.185 ( -3.488 0.832 -0.538) 3.626 5.202 ( 6.584 2.407 0.378) 7.020 5.214 ( 8.527 2.239 -0.831) 8.855 5.430 ( -2.476 5.549 2.161) 6.449 5.480 ( -2.192 4.102 -2.739) 5.398 5.600 ( 0.713 4.045 2.267) 4.692 5.622 ( 1.054 1.178 -0.136) 1.586 5.642 ( -1.065 4.561 0.163) 4.687 5.671 ( -2.019 1.753 -2.086) 3.391 5.797 ( 0.532 -7.235 2.069) 7.544 5.839 ( 0.794 -6.910 -1.888) 7.207 5.955 ( -7.163 -4.694 2.230) 8.850 5.993 ( -6.637 -4.769 -1.505) 8.311 6.741 ( 0.527 2.472 0.802) 2.652 6.759 ( -0.055 2.281 -0.885) 2.447 6.803 ( 0.421 0.097 1.137) 1.216 6.829 ( -0.442 -0.479 -1.301) 1.455 7.506 ( 5.437 0.447 1.313) 5.611 7.542 ( 4.982 -1.218 -2.079) 5.535 7.740 ( -2.607 -1.837 0.664) 3.258 7.746 ( -1.289 -2.169 0.031) 2.523 7.874 ( -0.125 0.298 2.013) 2.039 7.922 ( -2.337 -1.840 -2.537) 3.910 8.076 ( -7.752 -1.127 1.224) 7.929 8.095 ( -8.233 -1.862 -0.680) 8.468 8.746 ( 2.064 1.460 0.219) 2.537 8.752 ( 1.632 1.555 -0.337) 2.279 8.796 ( 1.249 -1.051 0.573) 1.730 8.806 ( 0.629 -1.197 -0.397) 1.409 ======================= Grid point 129 (52/56) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -0.452 7.061 0.622) 7.103 1.686 ( 0.452 7.061 0.622) 7.103 1.815 ( -1.743 2.030 -0.998) 2.856 1.815 ( 1.743 2.030 -0.998) 2.856 1.986 ( -0.245 4.984 0.543) 5.020 1.986 ( 0.245 4.984 0.543) 5.020 2.052 ( -0.906 7.010 -1.255) 7.179 2.052 ( 0.906 7.010 -1.255) 7.179 2.164 ( -0.436 -2.680 0.871) 2.851 2.164 ( 0.436 -2.680 0.871) 2.851 2.181 ( -2.022 -1.642 -0.753) 2.711 2.181 ( 2.022 -1.642 -0.753) 2.711 2.267 ( -1.842 1.214 2.166) 3.092 2.267 ( 1.842 1.214 2.166) 3.092 2.312 ( -1.316 0.169 0.111) 1.332 2.312 ( 1.316 0.169 0.111) 1.332 2.450 ( -0.562 3.154 -1.683) 3.619 2.450 ( 0.562 3.154 -1.683) 3.619 2.508 ( -0.354 2.458 0.117) 2.486 2.508 ( 0.354 2.458 0.117) 2.486 2.588 ( -2.288 -1.153 1.487) 2.962 2.588 ( 2.288 -1.153 1.487) 2.962 2.660 ( -2.338 -3.046 -1.101) 3.995 2.660 ( 2.338 -3.046 -1.101) 3.995 2.904 ( -1.728 1.785 2.679) 3.654 2.904 ( 1.728 1.785 2.679) 3.654 3.011 ( -1.103 -2.819 -3.785) 4.847 3.011 ( 1.103 -2.819 -3.785) 4.847 3.342 ( -5.602 3.722 2.559) 7.196 3.342 ( 5.602 3.722 2.559) 7.196 3.390 ( -5.082 2.109 -1.766) 5.779 3.390 ( 5.082 2.109 -1.766) 5.779 3.613 ( -3.775 6.944 0.450) 7.916 3.613 ( 3.775 6.944 0.450) 7.916 3.622 ( -3.238 6.850 -0.190) 7.580 3.622 ( 3.238 6.850 -0.190) 7.580 3.807 ( -0.474 3.412 0.015) 3.445 3.807 ( 0.474 3.412 0.015) 3.445 3.937 ( -0.206 -3.136 0.038) 3.143 3.937 ( 0.206 -3.136 0.038) 3.143 5.079 ( -2.724 0.390 0.019) 2.752 5.079 ( 2.724 0.390 0.019) 2.752 5.090 ( -2.946 -0.026 -0.071) 2.947 5.090 ( 2.946 -0.026 -0.071) 2.947 5.335 ( -3.349 5.661 0.237) 6.582 5.335 ( 3.349 5.661 0.237) 6.582 5.398 ( -4.893 3.823 -0.408) 6.223 5.398 ( 4.893 3.823 -0.408) 6.223 5.611 ( -1.423 4.740 1.004) 5.050 5.611 ( 1.423 4.740 1.004) 5.050 5.646 ( -0.791 2.208 -1.319) 2.691 5.646 ( 0.791 2.208 -1.319) 2.691 5.831 ( -3.125 -7.914 1.713) 8.679 5.831 ( 3.125 -7.914 1.713) 8.679 5.894 ( -3.110 -6.623 -1.093) 7.398 5.894 ( 3.110 -6.623 -1.093) 7.398 6.752 ( -0.546 2.639 0.196) 2.702 6.752 ( 0.546 2.639 0.196) 2.702 6.817 ( -0.808 -0.685 -0.318) 1.106 6.817 ( 0.808 -0.685 -0.318) 1.106 7.606 ( -2.652 0.878 -0.541) 2.846 7.606 ( 2.652 0.878 -0.541) 2.846 7.684 ( -2.091 -3.470 0.503) 4.082 7.684 ( 2.091 -3.470 0.503) 4.082 7.927 ( -2.631 0.032 -0.177) 2.637 7.927 ( 2.631 0.032 -0.177) 2.637 7.974 ( -2.070 -2.024 0.171) 2.900 7.974 ( 2.070 -2.024 0.171) 2.900 8.767 ( -0.113 1.223 0.002) 1.229 8.767 ( 0.113 1.223 0.002) 1.229 8.809 ( -0.251 -1.113 0.029) 1.142 8.809 ( 0.251 -1.113 0.029) 1.141 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 0.000 -1.314 -2.277) 2.629 1.746 ( 0.000 1.314 -2.277) 2.629 1.954 ( 0.000 -1.508 1.903) 2.428 1.954 ( 0.000 1.508 1.903) 2.428 2.022 ( 0.000 -2.644 0.298) 2.661 2.022 ( 0.000 2.644 0.298) 2.661 2.073 ( 0.000 -0.450 0.722) 0.851 2.073 ( 0.000 0.450 0.722) 0.851 2.101 ( 0.000 -4.265 -0.211) 4.271 2.101 ( 0.000 4.265 -0.211) 4.271 2.140 ( 0.000 -1.496 1.893) 2.413 2.140 ( 0.000 1.496 1.893) 2.413 2.223 ( 0.000 -1.615 0.442) 1.675 2.223 ( 0.000 1.615 0.442) 1.675 2.321 ( 0.000 -1.262 -2.262) 2.591 2.321 ( 0.000 1.262 -2.262) 2.591 2.373 ( 0.000 -0.174 0.243) 0.299 2.373 ( 0.000 0.174 0.243) 0.299 2.485 ( 0.000 -1.824 0.610) 1.923 2.485 ( 0.000 1.824 0.610) 1.923 2.646 ( 0.000 -3.696 -3.423) 5.038 2.646 ( 0.000 3.696 -3.423) 5.038 2.747 ( 0.000 -1.066 0.215) 1.088 2.747 ( 0.000 1.066 0.215) 1.088 2.957 ( 0.000 -0.565 0.391) 0.687 2.957 ( 0.000 0.565 0.391) 0.687 3.010 ( 0.000 -0.300 5.321) 5.330 3.010 ( 0.000 0.300 5.321) 5.330 3.205 ( 0.000 -0.771 -5.788) 5.839 3.205 ( 0.000 0.771 -5.788) 5.839 3.417 ( 0.000 -0.743 2.008) 2.141 3.417 ( 0.000 0.743 2.008) 2.141 3.640 ( 0.000 -0.264 -0.203) 0.333 3.640 ( 0.000 0.264 -0.203) 0.333 3.750 ( 0.000 -0.645 0.748) 0.988 3.750 ( 0.000 0.645 0.748) 0.988 3.836 ( 0.000 -0.150 -1.480) 1.487 3.836 ( 0.000 0.150 -1.480) 1.487 3.927 ( 0.000 -0.769 0.925) 1.203 3.927 ( 0.000 0.769 0.925) 1.203 4.916 ( 0.000 -0.341 0.286) 0.445 4.916 ( 0.000 0.341 0.286) 0.445 5.015 ( 0.000 -0.218 -0.388) 0.445 5.015 ( 0.000 0.219 -0.388) 0.445 5.313 ( 0.000 -0.326 0.371) 0.494 5.313 ( 0.000 0.326 0.371) 0.494 5.536 ( 0.000 -0.019 -0.303) 0.304 5.536 ( 0.000 0.019 -0.303) 0.304 5.603 ( 0.000 -1.117 -0.935) 1.456 5.603 ( 0.000 1.117 -0.935) 1.456 5.692 ( 0.000 -2.280 1.906) 2.972 5.692 ( 0.000 2.280 1.906) 2.972 5.752 ( 0.000 -1.863 -0.866) 2.055 5.752 ( 0.000 1.863 -0.866) 2.055 6.140 ( 0.000 -0.955 -0.046) 0.956 6.140 ( 0.000 0.955 -0.046) 0.956 6.757 ( 0.000 -0.420 0.252) 0.490 6.757 ( 0.000 0.420 0.252) 0.490 6.831 ( 0.000 -0.427 -0.367) 0.563 6.831 ( 0.000 0.427 -0.367) 0.563 7.414 ( 0.000 -1.163 0.007) 1.163 7.414 ( 0.000 1.163 0.007) 1.163 7.717 ( 0.000 -0.123 0.034) 0.127 7.717 ( 0.000 0.123 0.034) 0.127 7.993 ( 0.000 -2.083 -0.085) 2.085 7.993 ( 0.000 2.083 -0.085) 2.085 8.288 ( 0.000 -1.131 0.073) 1.134 8.288 ( 0.000 1.132 0.073) 1.134 8.689 ( 0.000 -0.601 -0.003) 0.601 8.689 ( 0.000 0.602 -0.003) 0.602 8.760 ( 0.000 -0.864 0.020) 0.864 8.760 ( 0.000 0.864 0.020) 0.865 ======================= Grid point 135 (54/56) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 0.753 -1.458 -1.838) 2.464 1.755 ( 0.753 1.458 -1.838) 2.464 1.915 ( -3.406 -2.661 2.118) 4.813 1.915 ( -3.406 2.661 2.118) 4.813 2.012 ( -0.390 -2.857 -0.577) 2.941 2.012 ( -0.390 2.857 -0.577) 2.941 2.093 ( 1.707 -2.304 0.855) 2.992 2.093 ( 1.707 2.304 0.855) 2.992 2.126 ( 1.658 -3.785 -0.853) 4.219 2.126 ( 1.658 3.785 -0.853) 4.219 2.150 ( 0.688 -1.793 0.935) 2.136 2.150 ( 0.688 1.793 0.935) 2.136 2.232 ( 0.880 -1.025 1.939) 2.364 2.232 ( 0.880 1.025 1.939) 2.364 2.329 ( -0.204 -0.498 -2.334) 2.395 2.329 ( -0.204 0.498 -2.334) 2.395 2.381 ( 2.027 -0.125 0.086) 2.033 2.381 ( 2.027 0.125 0.086) 2.033 2.490 ( 0.612 -1.282 1.529) 2.087 2.490 ( 0.612 1.282 1.529) 2.087 2.627 ( -1.645 -3.453 -3.402) 5.119 2.627 ( -1.645 3.453 -3.402) 5.119 2.726 ( -2.163 -1.068 0.222) 2.423 2.726 ( -2.163 1.068 0.222) 2.423 2.954 ( -0.712 -0.180 1.603) 1.763 2.954 ( -0.712 0.180 1.603) 1.763 3.007 ( -0.238 -2.495 2.545) 3.572 3.007 ( -0.238 2.496 2.545) 3.572 3.205 ( 0.998 -1.020 -4.925) 5.128 3.205 ( 0.998 1.021 -4.925) 5.128 3.470 ( 4.405 -0.768 3.683) 5.793 3.470 ( 4.405 0.768 3.683) 5.793 3.628 ( -1.438 -0.386 -2.325) 2.761 3.628 ( -1.438 0.386 -2.325) 2.761 3.742 ( -0.590 -0.633 1.273) 1.540 3.742 ( -0.590 0.633 1.273) 1.540 3.841 ( 0.546 -0.553 -1.198) 1.428 3.841 ( 0.546 0.553 -1.198) 1.428 3.916 ( -1.065 -0.747 0.757) 1.505 3.916 ( -1.065 0.747 0.757) 1.505 4.938 ( 2.257 -0.324 0.215) 2.291 4.938 ( 2.257 0.324 0.215) 2.291 5.075 ( 6.198 -0.266 -0.343) 6.214 5.075 ( 6.198 0.267 -0.343) 6.214 5.276 ( -3.674 -0.419 0.214) 3.704 5.276 ( -3.674 0.419 0.214) 3.704 5.529 ( -0.739 -1.257 0.064) 1.460 5.529 ( -0.739 1.257 0.064) 1.460 5.612 ( 0.795 -0.637 -1.089) 1.491 5.612 ( 0.795 0.637 -1.089) 1.491 5.698 ( 0.547 -2.038 2.102) 2.978 5.698 ( 0.547 2.038 2.102) 2.978 5.747 ( -0.477 -2.275 -1.075) 2.561 5.747 ( -0.477 2.276 -1.075) 2.561 6.078 ( -6.459 -1.107 -0.040) 6.554 6.078 ( -6.459 1.107 -0.040) 6.554 6.763 ( 0.571 -0.568 0.234) 0.839 6.763 ( 0.571 0.568 0.234) 0.839 6.826 ( -0.533 -0.767 -0.368) 1.004 6.826 ( -0.533 0.767 -0.368) 1.004 7.442 ( 2.911 -1.111 -0.005) 3.116 7.442 ( 2.911 1.111 -0.005) 3.116 7.725 ( 0.757 -0.154 0.037) 0.773 7.725 ( 0.757 0.154 0.037) 0.773 7.953 ( -3.847 -1.947 -0.085) 4.313 7.953 ( -3.847 1.947 -0.085) 4.313 8.215 ( -6.829 -0.894 0.077) 6.888 8.215 ( -6.829 0.894 0.077) 6.888 8.722 ( 2.750 -0.615 -0.004) 2.817 8.722 ( 2.750 0.615 -0.004) 2.817 8.769 ( 0.863 -0.815 0.022) 1.187 8.769 ( 0.863 0.815 0.022) 1.187 ======================= Grid point 137 (55/56) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 0.929 -1.337 -0.864) 1.843 1.770 ( 0.929 1.337 -0.864) 1.843 1.849 ( -3.334 -2.430 1.388) 4.353 1.849 ( -3.334 2.430 1.388) 4.353 2.020 ( 1.259 -1.319 -0.992) 2.076 2.020 ( 1.259 1.319 -0.992) 2.076 2.114 ( -1.987 -2.300 0.748) 3.130 2.114 ( -1.987 2.300 0.748) 3.130 2.137 ( 1.950 -1.391 -0.197) 2.403 2.137 ( 1.950 1.391 -0.197) 2.403 2.173 ( 1.552 -2.543 -1.723) 3.442 2.173 ( 1.552 2.543 -1.723) 3.442 2.253 ( 1.238 -1.111 3.334) 3.726 2.253 ( 1.238 1.112 3.334) 3.726 2.307 ( -1.533 -2.073 -0.916) 2.736 2.307 ( -1.533 2.073 -0.916) 2.736 2.455 ( 4.899 -0.666 -0.347) 4.957 2.455 ( 4.899 0.666 -0.347) 4.957 2.509 ( 1.293 -1.265 1.562) 2.390 2.509 ( 1.293 1.265 1.562) 2.390 2.595 ( -1.510 -3.064 -2.300) 4.118 2.595 ( -1.510 3.064 -2.300) 4.118 2.670 ( -3.652 -0.891 0.166) 3.763 2.670 ( -3.652 0.891 0.166) 3.763 2.938 ( -0.460 -2.178 1.396) 2.628 2.938 ( -0.460 2.178 1.396) 2.628 2.986 ( -2.026 -2.346 -0.845) 3.213 2.986 ( -2.026 2.346 -0.845) 3.213 3.269 ( 5.639 -1.405 -2.172) 6.204 3.269 ( 5.639 1.405 -2.172) 6.204 3.504 ( -3.241 -0.839 3.998) 5.215 3.504 ( -3.241 0.839 3.998) 5.215 3.621 ( 2.613 -0.613 -3.152) 4.140 3.621 ( 2.613 0.613 -3.152) 4.140 3.728 ( -1.281 -0.226 1.500) 1.985 3.728 ( -1.281 0.226 1.500) 1.985 3.856 ( 0.984 -0.949 -0.751) 1.560 3.856 ( 0.984 0.949 -0.751) 1.560 3.894 ( -1.099 -0.752 0.298) 1.364 3.894 ( -1.099 0.752 0.298) 1.364 4.998 ( 4.054 -0.162 0.078) 4.058 4.998 ( 4.054 0.162 0.078) 4.058 5.186 ( -5.018 -0.319 -0.056) 5.028 5.186 ( -5.018 0.319 -0.056) 5.028 5.236 ( 9.824 -0.413 -0.201) 9.835 5.236 ( 9.824 0.413 -0.201) 9.835 5.503 ( -2.389 -1.755 0.154) 2.968 5.503 ( -2.389 1.755 0.154) 2.968 5.632 ( 1.591 -1.349 -0.622) 2.176 5.632 ( 1.591 1.349 -0.622) 2.176 5.706 ( -0.144 -2.429 2.058) 3.187 5.706 ( -0.144 2.429 2.058) 3.187 5.741 ( 0.202 -3.686 -1.274) 3.905 5.741 ( 0.202 3.686 -1.274) 3.905 5.918 ( -9.613 -1.840 -0.051) 9.787 5.918 ( -9.613 1.840 -0.051) 9.787 6.777 ( 0.897 -0.862 0.131) 1.251 6.777 ( 0.897 0.862 0.131) 1.251 6.813 ( -0.871 -1.088 -0.291) 1.424 6.813 ( -0.871 1.088 -0.291) 1.424 7.520 ( 5.313 -0.964 -0.039) 5.400 7.520 ( 5.313 0.964 -0.039) 5.400 7.723 ( -2.285 -0.139 -0.007) 2.289 7.723 ( -2.285 0.139 -0.007) 2.289 7.890 ( -1.010 -1.350 -0.029) 1.686 7.890 ( -1.010 1.350 -0.029) 1.686 8.070 ( -7.891 -0.582 0.078) 7.913 8.070 ( -7.891 0.582 0.078) 7.913 8.768 ( 1.850 -0.548 0.001) 1.929 8.768 ( 1.850 0.548 0.001) 1.929 8.785 ( 0.640 -0.660 0.022) 0.920 8.785 ( 0.640 0.660 0.022) 0.920 ======================= Grid point 139 (56/56) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -1.184 -3.747 0.203) 3.935 1.797 ( 0.230 -3.702 0.203) 3.715 1.797 ( -0.230 3.702 0.203) 3.715 1.797 ( 1.184 3.747 0.203) 3.935 2.059 ( -2.046 -3.036 -0.320) 3.675 2.059 ( 0.027 -2.859 -0.320) 2.877 2.059 ( -0.027 2.859 -0.320) 2.877 2.059 ( 2.046 3.036 -0.320) 3.675 2.178 ( -1.330 -1.304 -1.086) 2.156 2.178 ( 1.309 -1.299 -1.086) 2.140 2.178 ( -1.309 1.299 -1.086) 2.140 2.178 ( 1.330 1.304 -1.086) 2.156 2.278 ( -1.457 -1.809 1.837) 2.962 2.278 ( 1.323 -1.783 1.837) 2.882 2.278 ( -1.323 1.783 1.837) 2.882 2.278 ( 1.457 1.809 1.837) 2.962 2.522 ( -1.050 -2.709 -0.480) 2.945 2.522 ( 0.851 -2.692 -0.480) 2.864 2.522 ( -0.851 2.692 -0.480) 2.864 2.522 ( 1.050 2.709 -0.480) 2.945 2.599 ( -2.470 -2.921 0.164) 3.829 2.599 ( 0.441 -2.657 0.164) 2.698 2.599 ( -0.441 2.657 0.164) 2.698 2.599 ( 2.470 2.921 0.164) 3.829 2.948 ( -1.490 -3.058 -0.506) 3.439 2.948 ( 1.443 -3.052 -0.506) 3.414 2.948 ( -1.443 3.052 -0.506) 3.414 2.948 ( 1.490 3.058 -0.506) 3.439 3.394 ( -6.993 -1.405 -0.013) 7.133 3.394 ( -6.868 1.241 -0.013) 6.979 3.394 ( 6.868 -1.241 -0.013) 6.979 3.394 ( 6.993 1.405 -0.013) 7.133 3.685 ( -3.166 -0.338 0.541) 3.230 3.685 ( -3.135 0.256 0.541) 3.192 3.685 ( 3.135 -0.256 0.541) 3.192 3.685 ( 3.166 0.338 0.541) 3.230 3.875 ( -0.390 -3.355 -0.266) 3.388 3.875 ( 0.138 -3.350 -0.266) 3.363 3.875 ( -0.138 3.350 -0.266) 3.363 3.875 ( 0.390 3.355 -0.266) 3.388 5.086 ( -5.174 -0.207 -0.029) 5.178 5.086 ( -5.166 0.145 -0.029) 5.168 5.086 ( 5.166 -0.145 -0.029) 5.168 5.086 ( 5.174 0.207 -0.029) 5.178 5.415 ( -7.184 -1.752 -0.154) 7.396 5.415 ( -6.273 -0.056 -0.154) 6.275 5.415 ( 6.273 0.056 -0.154) 6.275 5.415 ( 7.184 1.752 -0.154) 7.396 5.678 ( -2.117 -3.633 0.506) 4.235 5.678 ( 0.610 -3.488 0.506) 3.577 5.678 ( -0.610 3.488 0.506) 3.577 5.678 ( 2.117 3.633 0.506) 4.235 5.774 ( -3.609 -4.910 -0.273) 6.100 5.774 ( 1.648 -4.640 -0.273) 4.932 5.774 ( -1.648 4.640 -0.273) 4.932 5.774 ( 3.609 4.910 -0.273) 6.100 6.795 ( -0.761 -1.670 -0.084) 1.837 6.795 ( 0.414 -1.639 -0.084) 1.693 6.795 ( -0.414 1.639 -0.084) 1.693 6.795 ( 0.761 1.670 -0.084) 1.838 7.632 ( -5.613 -1.459 -0.064) 5.800 7.632 ( -4.907 -0.520 -0.064) 4.935 7.632 ( 4.907 0.520 -0.064) 4.935 7.632 ( 5.613 1.459 -0.064) 5.800 7.940 ( -5.134 -0.936 0.058) 5.219 7.940 ( -4.781 -0.057 0.058) 4.782 7.940 ( 4.781 0.058 0.058) 4.782 7.940 ( 5.134 0.936 0.058) 5.219 8.788 ( -0.227 -1.049 0.013) 1.073 8.788 ( 0.123 -1.045 0.013) 1.052 8.788 ( -0.123 1.045 0.013) 1.052 8.788 ( 0.227 1.049 0.013) 1.074 =================== 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 3/15552 10.0 495.771 556.785 559.725 0.000 0.000 0.000 3/15552 20.0 75.081 103.320 66.471 0.000 0.000 -0.000 3/15552 30.0 28.932 44.159 24.284 0.000 0.000 -0.000 3/15552 40.0 16.659 26.650 13.607 0.000 0.000 0.000 3/15552 50.0 11.422 18.661 9.179 0.000 0.000 0.000 3/15552 60.0 8.593 14.177 6.833 0.000 0.000 0.000 3/15552 70.0 6.851 11.355 5.407 0.000 0.000 0.000 3/15552 80.0 5.685 9.441 4.461 0.000 0.000 0.000 3/15552 90.0 4.856 8.070 3.793 0.000 0.000 0.000 3/15552 100.0 4.240 7.046 3.299 0.000 0.000 0.000 3/15552 110.0 3.765 6.254 2.919 0.000 0.000 0.000 3/15552 120.0 3.388 5.625 2.620 0.000 0.000 0.000 3/15552 130.0 3.081 5.113 2.377 0.000 0.000 0.000 3/15552 140.0 2.827 4.689 2.176 0.000 0.000 0.000 3/15552 150.0 2.613 4.331 2.008 0.000 0.000 0.000 3/15552 160.0 2.430 4.026 1.864 0.000 0.000 0.000 3/15552 170.0 2.272 3.762 1.740 0.000 0.000 0.000 3/15552 180.0 2.134 3.531 1.632 0.000 0.000 0.000 3/15552 190.0 2.012 3.328 1.537 0.000 0.000 0.000 3/15552 200.0 1.903 3.148 1.453 0.000 0.000 0.000 3/15552 210.0 1.806 2.986 1.378 0.000 0.000 0.000 3/15552 220.0 1.719 2.841 1.310 0.000 0.000 0.000 3/15552 230.0 1.640 2.710 1.249 0.000 0.000 0.000 3/15552 240.0 1.568 2.590 1.194 0.000 0.000 0.000 3/15552 250.0 1.502 2.481 1.143 0.000 0.000 0.000 3/15552 260.0 1.442 2.381 1.096 0.000 0.000 0.000 3/15552 270.0 1.387 2.289 1.054 0.000 0.000 0.000 3/15552 280.0 1.335 2.203 1.014 0.000 0.000 0.000 3/15552 290.0 1.288 2.124 0.978 0.000 0.000 0.000 3/15552 300.0 1.243 2.051 0.944 0.000 0.000 0.000 3/15552 310.0 1.202 1.983 0.912 0.000 0.000 0.000 3/15552 320.0 1.163 1.919 0.882 0.000 0.000 0.000 3/15552 330.0 1.127 1.859 0.855 0.000 0.000 0.000 3/15552 340.0 1.093 1.803 0.829 0.000 0.000 0.000 3/15552 350.0 1.061 1.750 0.804 0.000 0.000 0.000 3/15552 360.0 1.031 1.700 0.781 0.000 0.000 0.000 3/15552 370.0 1.003 1.653 0.760 0.000 0.000 0.000 3/15552 380.0 0.976 1.609 0.739 0.000 0.000 0.000 3/15552 390.0 0.950 1.566 0.720 0.000 0.000 0.000 3/15552 400.0 0.926 1.527 0.701 0.000 0.000 0.000 3/15552 410.0 0.903 1.489 0.684 0.000 0.000 0.000 3/15552 420.0 0.882 1.453 0.667 0.000 0.000 0.000 3/15552 430.0 0.861 1.418 0.651 0.000 0.000 0.000 3/15552 440.0 0.841 1.386 0.636 0.000 0.000 0.000 3/15552 450.0 0.822 1.354 0.622 0.000 0.000 0.000 3/15552 460.0 0.804 1.324 0.608 0.000 0.000 0.000 3/15552 470.0 0.787 1.296 0.595 0.000 0.000 0.000 3/15552 480.0 0.770 1.269 0.582 0.000 0.000 0.000 3/15552 490.0 0.754 1.242 0.570 0.000 0.000 0.000 3/15552 500.0 0.739 1.217 0.559 0.000 0.000 0.000 3/15552 510.0 0.724 1.193 0.548 0.000 0.000 0.000 3/15552 520.0 0.710 1.170 0.537 0.000 0.000 0.000 3/15552 530.0 0.697 1.148 0.527 0.000 0.000 0.000 3/15552 540.0 0.684 1.126 0.517 0.000 0.000 0.000 3/15552 550.0 0.671 1.106 0.507 0.000 0.000 0.000 3/15552 560.0 0.659 1.086 0.498 0.000 0.000 0.000 3/15552 570.0 0.648 1.066 0.489 0.000 0.000 0.000 3/15552 580.0 0.636 1.048 0.481 0.000 0.000 0.000 3/15552 590.0 0.625 1.030 0.473 0.000 0.000 0.000 3/15552 600.0 0.615 1.013 0.465 0.000 0.000 0.000 3/15552 610.0 0.605 0.996 0.457 0.000 0.000 0.000 3/15552 620.0 0.595 0.980 0.450 0.000 0.000 0.000 3/15552 630.0 0.586 0.964 0.442 0.000 0.000 0.000 3/15552 640.0 0.576 0.949 0.435 0.000 0.000 0.000 3/15552 650.0 0.567 0.934 0.429 0.000 0.000 0.000 3/15552 660.0 0.559 0.920 0.422 0.000 0.000 0.000 3/15552 670.0 0.550 0.906 0.416 0.000 0.000 0.000 3/15552 680.0 0.542 0.893 0.410 0.000 0.000 0.000 3/15552 690.0 0.534 0.880 0.404 0.000 0.000 0.000 3/15552 700.0 0.527 0.867 0.398 0.000 0.000 0.000 3/15552 710.0 0.519 0.855 0.392 0.000 0.000 0.000 3/15552 720.0 0.512 0.843 0.387 0.000 0.000 0.000 3/15552 730.0 0.505 0.831 0.381 0.000 0.000 0.000 3/15552 740.0 0.498 0.820 0.376 0.000 0.000 0.000 3/15552 750.0 0.492 0.809 0.371 0.000 0.000 0.000 3/15552 760.0 0.485 0.799 0.366 0.000 0.000 0.000 3/15552 770.0 0.479 0.788 0.361 0.000 0.000 0.000 3/15552 780.0 0.473 0.778 0.357 0.000 0.000 0.000 3/15552 790.0 0.467 0.768 0.352 0.000 0.000 0.000 3/15552 800.0 0.461 0.758 0.348 0.000 0.000 0.000 3/15552 810.0 0.455 0.749 0.344 0.000 0.000 0.000 3/15552 820.0 0.449 0.740 0.339 0.000 0.000 0.000 3/15552 830.0 0.444 0.731 0.335 0.000 0.000 0.000 3/15552 840.0 0.439 0.722 0.331 0.000 0.000 0.000 3/15552 850.0 0.434 0.714 0.327 0.000 0.000 0.000 3/15552 860.0 0.428 0.705 0.323 0.000 0.000 0.000 3/15552 870.0 0.424 0.697 0.320 0.000 0.000 0.000 3/15552 880.0 0.419 0.689 0.316 0.000 0.000 0.000 3/15552 890.0 0.414 0.682 0.313 0.000 0.000 0.000 3/15552 900.0 0.409 0.674 0.309 0.000 0.000 0.000 3/15552 910.0 0.405 0.667 0.306 0.000 0.000 0.000 3/15552 920.0 0.401 0.659 0.302 0.000 0.000 0.000 3/15552 930.0 0.396 0.652 0.299 0.000 0.000 0.000 3/15552 940.0 0.392 0.645 0.296 0.000 0.000 0.000 3/15552 950.0 0.388 0.638 0.293 0.000 0.000 0.000 3/15552 960.0 0.384 0.632 0.290 0.000 0.000 0.000 3/15552 970.0 0.380 0.625 0.287 0.000 0.000 0.000 3/15552 980.0 0.376 0.619 0.284 0.000 0.000 0.000 3/15552 990.0 0.372 0.613 0.281 0.000 0.000 0.000 3/15552 1000.0 0.368 0.606 0.278 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m6123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:27:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|