----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:33:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 9.287519560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.635338159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): *1 Mn 0.63335060820803 0.25000000000000 0.63288773754766 54.938 2 Mn 0.36664939179197 0.75000000000000 0.36711226245235 54.938 3 Mn 0.86664939179197 0.75000000000000 0.13288773754766 54.938 4 Mn 0.13335060820803 0.25000000000000 0.86711226245234 54.938 *5 Te 0.46636299053585 0.25000000000000 0.38876598232577 127.600 *6 Te 0.16461304184412 0.25000000000000 0.72958561847394 127.600 7 Te 0.33538695815588 0.75000000000000 0.22958561847394 127.600 8 Te 0.83538695815588 0.75000000000000 0.27041438152606 127.600 *9 Te 0.63067644419762 0.75000000000000 0.06518475344108 127.600 10 Te 0.36932355580238 0.25000000000000 0.93481524655892 127.600 11 Te 0.13067644419762 0.75000000000000 0.43481524655892 127.600 12 Te 0.86932355580238 0.25000000000000 0.56518475344108 127.600 13 Te 0.03363700946415 0.75000000000000 0.88876598232577 127.600 14 Te 0.96636299053585 0.25000000000000 0.11123401767423 127.600 15 Te 0.66461304184412 0.25000000000000 0.77041438152606 127.600 16 Te 0.53363700946415 0.75000000000000 0.61123401767423 127.600 *17 Ba 0.89846636826993 0.75000000000000 0.70629703885243 137.327 18 Ba 0.10153363173007 0.25000000000000 0.29370296114757 137.327 19 Ba 0.39846636826993 0.75000000000000 0.79370296114757 137.327 20 Ba 0.60153363173007 0.25000000000000 0.20629703885243 137.327 *21 Ba 0.76428639058418 0.25000000000000 0.94952814353197 137.327 22 Ba 0.23571360941582 0.75000000000000 0.05047185646803 137.327 23 Ba 0.26428639058418 0.25000000000000 0.55047185646803 137.327 24 Ba 0.73571360941582 0.75000000000000 0.44952814353197 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.287519560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.635338159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): *1 Mn 0.63335060820803 0.25000000000000 0.63288773754766 54.938 > 1 2 Mn 0.36664939179197 0.75000000000000 0.36711226245235 54.938 > 2 3 Mn 0.86664939179197 0.75000000000000 0.13288773754766 54.938 > 3 4 Mn 0.13335060820803 0.25000000000000 0.86711226245234 54.938 > 4 *5 Te 0.46636299053585 0.25000000000000 0.38876598232577 127.600 > 5 *6 Te 0.16461304184412 0.25000000000000 0.72958561847394 127.600 > 6 7 Te 0.33538695815588 0.75000000000000 0.22958561847394 127.600 > 7 8 Te 0.83538695815588 0.75000000000000 0.27041438152606 127.600 > 8 *9 Te 0.63067644419762 0.75000000000000 0.06518475344108 127.600 > 9 10 Te 0.36932355580238 0.25000000000000 0.93481524655892 127.600 > 10 11 Te 0.13067644419762 0.75000000000000 0.43481524655892 127.600 > 11 12 Te 0.86932355580238 0.25000000000000 0.56518475344108 127.600 > 12 13 Te 0.03363700946415 0.75000000000000 0.88876598232577 127.600 > 13 14 Te 0.96636299053585 0.25000000000000 0.11123401767423 127.600 > 14 15 Te 0.66461304184412 0.25000000000000 0.77041438152606 127.600 > 15 16 Te 0.53363700946415 0.75000000000000 0.61123401767423 127.600 > 16 *17 Ba 0.89846636826993 0.75000000000000 0.70629703885243 137.327 > 17 18 Ba 0.10153363173007 0.25000000000000 0.29370296114757 137.327 > 18 19 Ba 0.39846636826993 0.75000000000000 0.79370296114757 137.327 > 19 20 Ba 0.60153363173007 0.25000000000000 0.20629703885243 137.327 > 20 *21 Ba 0.76428639058418 0.25000000000000 0.94952814353197 137.327 > 21 22 Ba 0.23571360941582 0.75000000000000 0.05047185646803 137.327 > 22 23 Ba 0.26428639058418 0.25000000000000 0.55047185646803 137.327 > 23 24 Ba 0.73571360941582 0.75000000000000 0.44952814353197 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.575039120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.906014479999994 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): *1 Mn 0.31667530410401 0.08333333333333 0.63288773754766 54.938 > 1 2 Mn 0.81667530410401 0.08333333333333 0.63288773754766 54.938 > 1 3 Mn 0.31667530410401 0.41666666666667 0.63288773754766 54.938 > 1 4 Mn 0.81667530410401 0.41666666666667 0.63288773754766 54.938 > 1 5 Mn 0.31667530410401 0.75000000000000 0.63288773754766 54.938 > 1 6 Mn 0.81667530410401 0.75000000000000 0.63288773754766 54.938 > 1 7 Mn 0.18332469589599 0.25000000000000 0.36711226245235 54.938 > 2 8 Mn 0.68332469589599 0.25000000000000 0.36711226245235 54.938 > 2 9 Mn 0.18332469589599 0.58333333333333 0.36711226245235 54.938 > 2 10 Mn 0.68332469589599 0.58333333333333 0.36711226245235 54.938 > 2 11 Mn 0.18332469589599 0.91666666666667 0.36711226245235 54.938 > 2 12 Mn 0.68332469589599 0.91666666666667 0.36711226245235 54.938 > 2 13 Mn 0.43332469589599 0.25000000000000 0.13288773754766 54.938 > 3 14 Mn 0.93332469589599 0.25000000000000 0.13288773754766 54.938 > 3 15 Mn 0.43332469589599 0.58333333333333 0.13288773754766 54.938 > 3 16 Mn 0.93332469589599 0.58333333333333 0.13288773754766 54.938 > 3 17 Mn 0.43332469589599 0.91666666666667 0.13288773754766 54.938 > 3 18 Mn 0.93332469589599 0.91666666666667 0.13288773754766 54.938 > 3 19 Mn 0.06667530410401 0.08333333333333 0.86711226245234 54.938 > 4 20 Mn 0.56667530410401 0.08333333333333 0.86711226245234 54.938 > 4 21 Mn 0.06667530410401 0.41666666666667 0.86711226245234 54.938 > 4 22 Mn 0.56667530410401 0.41666666666667 0.86711226245234 54.938 > 4 23 Mn 0.06667530410401 0.75000000000000 0.86711226245234 54.938 > 4 24 Mn 0.56667530410401 0.75000000000000 0.86711226245234 54.938 > 4 *25 Te 0.23318149526792 0.08333333333333 0.38876598232577 127.600 > 5 26 Te 0.73318149526792 0.08333333333333 0.38876598232577 127.600 > 5 27 Te 0.23318149526792 0.41666666666667 0.38876598232577 127.600 > 5 28 Te 0.73318149526792 0.41666666666667 0.38876598232577 127.600 > 5 29 Te 0.23318149526792 0.75000000000000 0.38876598232577 127.600 > 5 30 Te 0.73318149526792 0.75000000000000 0.38876598232577 127.600 > 5 *31 Te 0.08230652092206 0.08333333333333 0.72958561847394 127.600 > 6 32 Te 0.58230652092206 0.08333333333333 0.72958561847394 127.600 > 6 33 Te 0.08230652092206 0.41666666666667 0.72958561847394 127.600 > 6 34 Te 0.58230652092206 0.41666666666667 0.72958561847394 127.600 > 6 35 Te 0.08230652092206 0.75000000000000 0.72958561847394 127.600 > 6 36 Te 0.58230652092206 0.75000000000000 0.72958561847394 127.600 > 6 37 Te 0.16769347907794 0.25000000000000 0.22958561847394 127.600 > 7 38 Te 0.66769347907794 0.25000000000000 0.22958561847394 127.600 > 7 39 Te 0.16769347907794 0.58333333333333 0.22958561847394 127.600 > 7 40 Te 0.66769347907794 0.58333333333333 0.22958561847394 127.600 > 7 41 Te 0.16769347907794 0.91666666666667 0.22958561847394 127.600 > 7 42 Te 0.66769347907794 0.91666666666667 0.22958561847394 127.600 > 7 43 Te 0.41769347907794 0.25000000000000 0.27041438152606 127.600 > 8 44 Te 0.91769347907794 0.25000000000000 0.27041438152606 127.600 > 8 45 Te 0.41769347907794 0.58333333333333 0.27041438152606 127.600 > 8 46 Te 0.91769347907794 0.58333333333333 0.27041438152606 127.600 > 8 47 Te 0.41769347907794 0.91666666666667 0.27041438152606 127.600 > 8 48 Te 0.91769347907794 0.91666666666667 0.27041438152606 127.600 > 8 *49 Te 0.31533822209881 0.25000000000000 0.06518475344108 127.600 > 9 50 Te 0.81533822209881 0.25000000000000 0.06518475344108 127.600 > 9 51 Te 0.31533822209881 0.58333333333333 0.06518475344108 127.600 > 9 52 Te 0.81533822209881 0.58333333333333 0.06518475344108 127.600 > 9 53 Te 0.31533822209881 0.91666666666667 0.06518475344108 127.600 > 9 54 Te 0.81533822209881 0.91666666666667 0.06518475344108 127.600 > 9 55 Te 0.18466177790119 0.08333333333333 0.93481524655892 127.600 > 10 56 Te 0.68466177790119 0.08333333333333 0.93481524655892 127.600 > 10 57 Te 0.18466177790119 0.41666666666667 0.93481524655892 127.600 > 10 58 Te 0.68466177790119 0.41666666666667 0.93481524655892 127.600 > 10 59 Te 0.18466177790119 0.75000000000000 0.93481524655892 127.600 > 10 60 Te 0.68466177790119 0.75000000000000 0.93481524655892 127.600 > 10 61 Te 0.06533822209881 0.25000000000000 0.43481524655892 127.600 > 11 62 Te 0.56533822209881 0.25000000000000 0.43481524655892 127.600 > 11 63 Te 0.06533822209881 0.58333333333333 0.43481524655892 127.600 > 11 64 Te 0.56533822209881 0.58333333333333 0.43481524655892 127.600 > 11 65 Te 0.06533822209881 0.91666666666667 0.43481524655892 127.600 > 11 66 Te 0.56533822209881 0.91666666666667 0.43481524655892 127.600 > 11 67 Te 0.43466177790119 0.08333333333333 0.56518475344108 127.600 > 12 68 Te 0.93466177790119 0.08333333333333 0.56518475344108 127.600 > 12 69 Te 0.43466177790119 0.41666666666667 0.56518475344108 127.600 > 12 70 Te 0.93466177790119 0.41666666666667 0.56518475344108 127.600 > 12 71 Te 0.43466177790119 0.75000000000000 0.56518475344108 127.600 > 12 72 Te 0.93466177790119 0.75000000000000 0.56518475344108 127.600 > 12 73 Te 0.01681850473208 0.25000000000000 0.88876598232577 127.600 > 13 74 Te 0.51681850473208 0.25000000000000 0.88876598232577 127.600 > 13 75 Te 0.01681850473208 0.58333333333333 0.88876598232577 127.600 > 13 76 Te 0.51681850473208 0.58333333333333 0.88876598232577 127.600 > 13 77 Te 0.01681850473208 0.91666666666667 0.88876598232577 127.600 > 13 78 Te 0.51681850473208 0.91666666666667 0.88876598232577 127.600 > 13 79 Te 0.48318149526792 0.08333333333333 0.11123401767423 127.600 > 14 80 Te 0.98318149526792 0.08333333333333 0.11123401767423 127.600 > 14 81 Te 0.48318149526792 0.41666666666667 0.11123401767423 127.600 > 14 82 Te 0.98318149526792 0.41666666666667 0.11123401767423 127.600 > 14 83 Te 0.48318149526792 0.75000000000000 0.11123401767423 127.600 > 14 84 Te 0.98318149526792 0.75000000000000 0.11123401767423 127.600 > 14 85 Te 0.33230652092206 0.08333333333333 0.77041438152606 127.600 > 15 86 Te 0.83230652092206 0.08333333333333 0.77041438152606 127.600 > 15 87 Te 0.33230652092206 0.41666666666667 0.77041438152606 127.600 > 15 88 Te 0.83230652092206 0.41666666666667 0.77041438152606 127.600 > 15 89 Te 0.33230652092206 0.75000000000000 0.77041438152606 127.600 > 15 90 Te 0.83230652092206 0.75000000000000 0.77041438152606 127.600 > 15 91 Te 0.26681850473208 0.25000000000000 0.61123401767423 127.600 > 16 92 Te 0.76681850473208 0.25000000000000 0.61123401767423 127.600 > 16 93 Te 0.26681850473208 0.58333333333333 0.61123401767423 127.600 > 16 94 Te 0.76681850473208 0.58333333333333 0.61123401767423 127.600 > 16 95 Te 0.26681850473208 0.91666666666667 0.61123401767423 127.600 > 16 96 Te 0.76681850473208 0.91666666666667 0.61123401767423 127.600 > 16 *97 Ba 0.44923318413496 0.25000000000000 0.70629703885243 137.327 > 17 98 Ba 0.94923318413497 0.25000000000000 0.70629703885243 137.327 > 17 99 Ba 0.44923318413496 0.58333333333333 0.70629703885243 137.327 > 17 100 Ba 0.94923318413497 0.58333333333333 0.70629703885243 137.327 > 17 101 Ba 0.44923318413496 0.91666666666667 0.70629703885243 137.327 > 17 102 Ba 0.94923318413497 0.91666666666667 0.70629703885243 137.327 > 17 103 Ba 0.05076681586504 0.08333333333333 0.29370296114757 137.327 > 18 104 Ba 0.55076681586503 0.08333333333333 0.29370296114757 137.327 > 18 105 Ba 0.05076681586504 0.41666666666667 0.29370296114757 137.327 > 18 106 Ba 0.55076681586503 0.41666666666667 0.29370296114757 137.327 > 18 107 Ba 0.05076681586504 0.75000000000000 0.29370296114757 137.327 > 18 108 Ba 0.55076681586503 0.75000000000000 0.29370296114757 137.327 > 18 109 Ba 0.19923318413496 0.25000000000000 0.79370296114757 137.327 > 19 110 Ba 0.69923318413497 0.25000000000000 0.79370296114757 137.327 > 19 111 Ba 0.19923318413496 0.58333333333333 0.79370296114757 137.327 > 19 112 Ba 0.69923318413497 0.58333333333333 0.79370296114757 137.327 > 19 113 Ba 0.19923318413496 0.91666666666667 0.79370296114757 137.327 > 19 114 Ba 0.69923318413497 0.91666666666667 0.79370296114757 137.327 > 19 115 Ba 0.30076681586504 0.08333333333333 0.20629703885243 137.327 > 20 116 Ba 0.80076681586503 0.08333333333333 0.20629703885243 137.327 > 20 117 Ba 0.30076681586504 0.41666666666667 0.20629703885243 137.327 > 20 118 Ba 0.80076681586503 0.41666666666667 0.20629703885243 137.327 > 20 119 Ba 0.30076681586504 0.75000000000000 0.20629703885243 137.327 > 20 120 Ba 0.80076681586503 0.75000000000000 0.20629703885243 137.327 > 20 *121 Ba 0.38214319529209 0.08333333333333 0.94952814353197 137.327 > 21 122 Ba 0.88214319529209 0.08333333333333 0.94952814353197 137.327 > 21 123 Ba 0.38214319529209 0.41666666666667 0.94952814353197 137.327 > 21 124 Ba 0.88214319529209 0.41666666666667 0.94952814353197 137.327 > 21 125 Ba 0.38214319529209 0.75000000000000 0.94952814353197 137.327 > 21 126 Ba 0.88214319529209 0.75000000000000 0.94952814353197 137.327 > 21 127 Ba 0.11785680470791 0.25000000000000 0.05047185646803 137.327 > 22 128 Ba 0.61785680470791 0.25000000000000 0.05047185646803 137.327 > 22 129 Ba 0.11785680470791 0.58333333333333 0.05047185646803 137.327 > 22 130 Ba 0.61785680470791 0.58333333333333 0.05047185646803 137.327 > 22 131 Ba 0.11785680470791 0.91666666666667 0.05047185646803 137.327 > 22 132 Ba 0.61785680470791 0.91666666666667 0.05047185646803 137.327 > 22 133 Ba 0.13214319529209 0.08333333333333 0.55047185646803 137.327 > 23 134 Ba 0.63214319529209 0.08333333333333 0.55047185646803 137.327 > 23 135 Ba 0.13214319529209 0.41666666666667 0.55047185646803 137.327 > 23 136 Ba 0.63214319529209 0.41666666666667 0.55047185646803 137.327 > 23 137 Ba 0.13214319529209 0.75000000000000 0.55047185646803 137.327 > 23 138 Ba 0.63214319529209 0.75000000000000 0.55047185646803 137.327 > 23 139 Ba 0.36785680470791 0.25000000000000 0.44952814353197 137.327 > 24 140 Ba 0.86785680470791 0.25000000000000 0.44952814353197 137.327 > 24 141 Ba 0.36785680470791 0.58333333333333 0.44952814353197 137.327 > 24 142 Ba 0.86785680470791 0.58333333333333 0.44952814353197 137.327 > 24 143 Ba 0.36785680470791 0.91666666666667 0.44952814353197 137.327 > 24 144 Ba 0.86785680470791 0.91666666666667 0.44952814353197 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 40.6395499 0.0000000 0.0000000 0.0000000 122.6205455 0.0000000 0.0000000 0.0000000 37.9119808 -------------------------- Born effective charges -------------------------- 1 Mn -4.7276292 0.0000000 -1.1575068 0.0000000 -7.4677353 0.0000000 -0.2420717 0.0000000 -2.3719461 2 Mn -4.7276292 0.0000000 -1.1575068 0.0000000 -7.4677353 0.0000000 -0.2420717 0.0000000 -2.3719461 3 Mn -4.7276292 0.0000000 1.1575068 0.0000000 -7.4677353 0.0000000 0.2420717 0.0000000 -2.3719461 4 Mn -4.7276292 0.0000000 1.1575068 0.0000000 -7.4677353 0.0000000 0.2420717 0.0000000 -2.3719461 5 Te 2.4882504 0.0000000 0.9094454 0.0000000 3.3411680 0.0000000 0.4184045 0.0000000 0.2351400 6 Te -0.9680844 0.0000000 -0.2436068 0.0000000 -0.4041622 0.0000000 0.0968041 0.0000000 -1.3658168 7 Te -0.9680844 0.0000000 0.2436068 0.0000000 -0.4041622 0.0000000 -0.0968041 0.0000000 -1.3658168 8 Te -0.9680844 0.0000000 -0.2436068 0.0000000 -0.4041622 0.0000000 0.0968041 0.0000000 -1.3658168 9 Te -1.2810535 0.0000000 0.4665355 0.0000000 -0.4092536 0.0000000 0.8005320 0.0000000 -1.4595205 10 Te -1.2810535 0.0000000 0.4665355 0.0000000 -0.4092536 0.0000000 0.8005320 0.0000000 -1.4595205 11 Te -1.2810535 0.0000000 -0.4665355 0.0000000 -0.4092536 0.0000000 -0.8005320 0.0000000 -1.4595205 12 Te -1.2810535 0.0000000 -0.4665355 0.0000000 -0.4092536 0.0000000 -0.8005320 0.0000000 -1.4595205 13 Te 2.4882504 0.0000000 -0.9094454 0.0000000 3.3411680 0.0000000 -0.4184045 0.0000000 0.2351400 14 Te 2.4882504 0.0000000 -0.9094454 0.0000000 3.3411680 0.0000000 -0.4184045 0.0000000 0.2351400 15 Te -0.9680844 0.0000000 0.2436068 0.0000000 -0.4041622 0.0000000 -0.0968041 0.0000000 -1.3658168 16 Te 2.4882504 0.0000000 0.9094454 0.0000000 3.3411680 0.0000000 0.4184045 0.0000000 0.2351400 17 Ba 1.3557581 0.0000000 0.1365311 0.0000000 2.7856412 0.0000000 0.9927631 0.0000000 1.4986661 18 Ba 1.3557581 0.0000000 0.1365311 0.0000000 2.7856412 0.0000000 0.9927631 0.0000000 1.4986661 19 Ba 1.3557581 0.0000000 -0.1365311 0.0000000 2.7856412 0.0000000 -0.9927631 0.0000000 1.4986661 20 Ba 1.3557581 0.0000000 -0.1365311 0.0000000 2.7856412 0.0000000 -0.9927631 0.0000000 1.4986661 21 Ba 3.1327586 0.0000000 -1.8490580 0.0000000 2.1543419 0.0000000 -0.3184661 0.0000000 3.4634774 22 Ba 3.1327586 0.0000000 -1.8490580 0.0000000 2.1543419 0.0000000 -0.3184661 0.0000000 3.4634774 23 Ba 3.1327586 0.0000000 1.8490580 0.0000000 2.1543419 0.0000000 0.3184661 0.0000000 3.4634774 24 Ba 3.1327586 0.0000000 1.8490580 0.0000000 2.1543419 0.0000000 0.3184661 0.0000000 3.4634774 ---------------------------------------------------------------------------- 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) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 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, 21), data: (576, 33) @ (33, 21) |-- (76, 66), 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: 0.919 Solver_block: 200 / 400 - Time: 0.790 Solver_block: 300 / 400 - Time: 0.776 Solver_block: 400 / 400 - Time: 0.797 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.615 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 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, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 02:34:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:34:21]------------------------- 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 9.287519560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.635338159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): 1 Mn 0.63335060820803 0.25000000000000 0.63288773754766 54.938 2 Mn 0.36664939179197 0.75000000000000 0.36711226245235 54.938 3 Mn 0.86664939179197 0.75000000000000 0.13288773754766 54.938 4 Mn 0.13335060820803 0.25000000000000 0.86711226245234 54.938 5 Te 0.46636299053585 0.25000000000000 0.38876598232577 127.600 6 Te 0.16461304184412 0.25000000000000 0.72958561847394 127.600 7 Te 0.33538695815588 0.75000000000000 0.22958561847394 127.600 8 Te 0.83538695815588 0.75000000000000 0.27041438152606 127.600 9 Te 0.63067644419762 0.75000000000000 0.06518475344108 127.600 10 Te 0.36932355580238 0.25000000000000 0.93481524655892 127.600 11 Te 0.13067644419762 0.75000000000000 0.43481524655892 127.600 12 Te 0.86932355580238 0.25000000000000 0.56518475344108 127.600 13 Te 0.03363700946415 0.75000000000000 0.88876598232577 127.600 14 Te 0.96636299053585 0.25000000000000 0.11123401767423 127.600 15 Te 0.66461304184412 0.25000000000000 0.77041438152606 127.600 16 Te 0.53363700946415 0.75000000000000 0.61123401767423 127.600 17 Ba 0.89846636826993 0.75000000000000 0.70629703885243 137.327 18 Ba 0.10153363173007 0.25000000000000 0.29370296114757 137.327 19 Ba 0.39846636826993 0.75000000000000 0.79370296114757 137.327 20 Ba 0.60153363173007 0.25000000000000 0.20629703885243 137.327 21 Ba 0.76428639058418 0.25000000000000 0.94952814353197 137.327 22 Ba 0.23571360941582 0.75000000000000 0.05047185646803 137.327 23 Ba 0.26428639058418 0.25000000000000 0.55047185646803 137.327 24 Ba 0.73571360941582 0.75000000000000 0.44952814353197 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.575039120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.906014479999994 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): 1 Mn 0.31667530410401 0.08333333333333 0.63288773754766 54.938 > 1 2 Mn 0.81667530410401 0.08333333333333 0.63288773754766 54.938 > 1 3 Mn 0.31667530410401 0.41666666666667 0.63288773754766 54.938 > 1 4 Mn 0.81667530410401 0.41666666666667 0.63288773754766 54.938 > 1 5 Mn 0.31667530410401 0.75000000000000 0.63288773754766 54.938 > 1 6 Mn 0.81667530410401 0.75000000000000 0.63288773754766 54.938 > 1 7 Mn 0.18332469589599 0.25000000000000 0.36711226245235 54.938 > 7 8 Mn 0.68332469589599 0.25000000000000 0.36711226245235 54.938 > 7 9 Mn 0.18332469589599 0.58333333333333 0.36711226245235 54.938 > 7 10 Mn 0.68332469589599 0.58333333333333 0.36711226245235 54.938 > 7 11 Mn 0.18332469589599 0.91666666666667 0.36711226245235 54.938 > 7 12 Mn 0.68332469589599 0.91666666666667 0.36711226245235 54.938 > 7 13 Mn 0.43332469589599 0.25000000000000 0.13288773754766 54.938 > 13 14 Mn 0.93332469589599 0.25000000000000 0.13288773754766 54.938 > 13 15 Mn 0.43332469589599 0.58333333333333 0.13288773754766 54.938 > 13 16 Mn 0.93332469589599 0.58333333333333 0.13288773754766 54.938 > 13 17 Mn 0.43332469589599 0.91666666666667 0.13288773754766 54.938 > 13 18 Mn 0.93332469589599 0.91666666666667 0.13288773754766 54.938 > 13 19 Mn 0.06667530410401 0.08333333333333 0.86711226245234 54.938 > 19 20 Mn 0.56667530410401 0.08333333333333 0.86711226245234 54.938 > 19 21 Mn 0.06667530410401 0.41666666666667 0.86711226245234 54.938 > 19 22 Mn 0.56667530410401 0.41666666666667 0.86711226245234 54.938 > 19 23 Mn 0.06667530410401 0.75000000000000 0.86711226245234 54.938 > 19 24 Mn 0.56667530410401 0.75000000000000 0.86711226245234 54.938 > 19 25 Te 0.23318149526792 0.08333333333333 0.38876598232577 127.600 > 25 26 Te 0.73318149526792 0.08333333333333 0.38876598232577 127.600 > 25 27 Te 0.23318149526792 0.41666666666667 0.38876598232577 127.600 > 25 28 Te 0.73318149526792 0.41666666666667 0.38876598232577 127.600 > 25 29 Te 0.23318149526792 0.75000000000000 0.38876598232577 127.600 > 25 30 Te 0.73318149526792 0.75000000000000 0.38876598232577 127.600 > 25 31 Te 0.08230652092206 0.08333333333333 0.72958561847394 127.600 > 31 32 Te 0.58230652092206 0.08333333333333 0.72958561847394 127.600 > 31 33 Te 0.08230652092206 0.41666666666667 0.72958561847394 127.600 > 31 34 Te 0.58230652092206 0.41666666666667 0.72958561847394 127.600 > 31 35 Te 0.08230652092206 0.75000000000000 0.72958561847394 127.600 > 31 36 Te 0.58230652092206 0.75000000000000 0.72958561847394 127.600 > 31 37 Te 0.16769347907794 0.25000000000000 0.22958561847394 127.600 > 37 38 Te 0.66769347907794 0.25000000000000 0.22958561847394 127.600 > 37 39 Te 0.16769347907794 0.58333333333333 0.22958561847394 127.600 > 37 40 Te 0.66769347907794 0.58333333333333 0.22958561847394 127.600 > 37 41 Te 0.16769347907794 0.91666666666667 0.22958561847394 127.600 > 37 42 Te 0.66769347907794 0.91666666666667 0.22958561847394 127.600 > 37 43 Te 0.41769347907794 0.25000000000000 0.27041438152606 127.600 > 43 44 Te 0.91769347907794 0.25000000000000 0.27041438152606 127.600 > 43 45 Te 0.41769347907794 0.58333333333333 0.27041438152606 127.600 > 43 46 Te 0.91769347907794 0.58333333333333 0.27041438152606 127.600 > 43 47 Te 0.41769347907794 0.91666666666667 0.27041438152606 127.600 > 43 48 Te 0.91769347907794 0.91666666666667 0.27041438152606 127.600 > 43 49 Te 0.31533822209881 0.25000000000000 0.06518475344108 127.600 > 49 50 Te 0.81533822209881 0.25000000000000 0.06518475344108 127.600 > 49 51 Te 0.31533822209881 0.58333333333333 0.06518475344108 127.600 > 49 52 Te 0.81533822209881 0.58333333333333 0.06518475344108 127.600 > 49 53 Te 0.31533822209881 0.91666666666667 0.06518475344108 127.600 > 49 54 Te 0.81533822209881 0.91666666666667 0.06518475344108 127.600 > 49 55 Te 0.18466177790119 0.08333333333333 0.93481524655892 127.600 > 55 56 Te 0.68466177790119 0.08333333333333 0.93481524655892 127.600 > 55 57 Te 0.18466177790119 0.41666666666667 0.93481524655892 127.600 > 55 58 Te 0.68466177790119 0.41666666666667 0.93481524655892 127.600 > 55 59 Te 0.18466177790119 0.75000000000000 0.93481524655892 127.600 > 55 60 Te 0.68466177790119 0.75000000000000 0.93481524655892 127.600 > 55 61 Te 0.06533822209881 0.25000000000000 0.43481524655892 127.600 > 61 62 Te 0.56533822209881 0.25000000000000 0.43481524655892 127.600 > 61 63 Te 0.06533822209881 0.58333333333333 0.43481524655892 127.600 > 61 64 Te 0.56533822209881 0.58333333333333 0.43481524655892 127.600 > 61 65 Te 0.06533822209881 0.91666666666667 0.43481524655892 127.600 > 61 66 Te 0.56533822209881 0.91666666666667 0.43481524655892 127.600 > 61 67 Te 0.43466177790119 0.08333333333333 0.56518475344108 127.600 > 67 68 Te 0.93466177790119 0.08333333333333 0.56518475344108 127.600 > 67 69 Te 0.43466177790119 0.41666666666667 0.56518475344108 127.600 > 67 70 Te 0.93466177790119 0.41666666666667 0.56518475344108 127.600 > 67 71 Te 0.43466177790119 0.75000000000000 0.56518475344108 127.600 > 67 72 Te 0.93466177790119 0.75000000000000 0.56518475344108 127.600 > 67 73 Te 0.01681850473208 0.25000000000000 0.88876598232577 127.600 > 73 74 Te 0.51681850473208 0.25000000000000 0.88876598232577 127.600 > 73 75 Te 0.01681850473208 0.58333333333333 0.88876598232577 127.600 > 73 76 Te 0.51681850473208 0.58333333333333 0.88876598232577 127.600 > 73 77 Te 0.01681850473208 0.91666666666667 0.88876598232577 127.600 > 73 78 Te 0.51681850473208 0.91666666666667 0.88876598232577 127.600 > 73 79 Te 0.48318149526792 0.08333333333333 0.11123401767423 127.600 > 79 80 Te 0.98318149526792 0.08333333333333 0.11123401767423 127.600 > 79 81 Te 0.48318149526792 0.41666666666667 0.11123401767423 127.600 > 79 82 Te 0.98318149526792 0.41666666666667 0.11123401767423 127.600 > 79 83 Te 0.48318149526792 0.75000000000000 0.11123401767423 127.600 > 79 84 Te 0.98318149526792 0.75000000000000 0.11123401767423 127.600 > 79 85 Te 0.33230652092206 0.08333333333333 0.77041438152606 127.600 > 85 86 Te 0.83230652092206 0.08333333333333 0.77041438152606 127.600 > 85 87 Te 0.33230652092206 0.41666666666667 0.77041438152606 127.600 > 85 88 Te 0.83230652092206 0.41666666666667 0.77041438152606 127.600 > 85 89 Te 0.33230652092206 0.75000000000000 0.77041438152606 127.600 > 85 90 Te 0.83230652092206 0.75000000000000 0.77041438152606 127.600 > 85 91 Te 0.26681850473208 0.25000000000000 0.61123401767423 127.600 > 91 92 Te 0.76681850473208 0.25000000000000 0.61123401767423 127.600 > 91 93 Te 0.26681850473208 0.58333333333333 0.61123401767423 127.600 > 91 94 Te 0.76681850473208 0.58333333333333 0.61123401767423 127.600 > 91 95 Te 0.26681850473208 0.91666666666667 0.61123401767423 127.600 > 91 96 Te 0.76681850473208 0.91666666666667 0.61123401767423 127.600 > 91 97 Ba 0.44923318413496 0.25000000000000 0.70629703885243 137.327 > 97 98 Ba 0.94923318413497 0.25000000000000 0.70629703885243 137.327 > 97 99 Ba 0.44923318413496 0.58333333333333 0.70629703885243 137.327 > 97 100 Ba 0.94923318413497 0.58333333333333 0.70629703885243 137.327 > 97 101 Ba 0.44923318413496 0.91666666666667 0.70629703885243 137.327 > 97 102 Ba 0.94923318413497 0.91666666666667 0.70629703885243 137.327 > 97 103 Ba 0.05076681586504 0.08333333333333 0.29370296114757 137.327 > 103 104 Ba 0.55076681586503 0.08333333333333 0.29370296114757 137.327 > 103 105 Ba 0.05076681586504 0.41666666666667 0.29370296114757 137.327 > 103 106 Ba 0.55076681586503 0.41666666666667 0.29370296114757 137.327 > 103 107 Ba 0.05076681586504 0.75000000000000 0.29370296114757 137.327 > 103 108 Ba 0.55076681586503 0.75000000000000 0.29370296114757 137.327 > 103 109 Ba 0.19923318413496 0.25000000000000 0.79370296114757 137.327 > 109 110 Ba 0.69923318413497 0.25000000000000 0.79370296114757 137.327 > 109 111 Ba 0.19923318413496 0.58333333333333 0.79370296114757 137.327 > 109 112 Ba 0.69923318413497 0.58333333333333 0.79370296114757 137.327 > 109 113 Ba 0.19923318413496 0.91666666666667 0.79370296114757 137.327 > 109 114 Ba 0.69923318413497 0.91666666666667 0.79370296114757 137.327 > 109 115 Ba 0.30076681586504 0.08333333333333 0.20629703885243 137.327 > 115 116 Ba 0.80076681586503 0.08333333333333 0.20629703885243 137.327 > 115 117 Ba 0.30076681586504 0.41666666666667 0.20629703885243 137.327 > 115 118 Ba 0.80076681586503 0.41666666666667 0.20629703885243 137.327 > 115 119 Ba 0.30076681586504 0.75000000000000 0.20629703885243 137.327 > 115 120 Ba 0.80076681586503 0.75000000000000 0.20629703885243 137.327 > 115 121 Ba 0.38214319529209 0.08333333333333 0.94952814353197 137.327 > 121 122 Ba 0.88214319529209 0.08333333333333 0.94952814353197 137.327 > 121 123 Ba 0.38214319529209 0.41666666666667 0.94952814353197 137.327 > 121 124 Ba 0.88214319529209 0.41666666666667 0.94952814353197 137.327 > 121 125 Ba 0.38214319529209 0.75000000000000 0.94952814353197 137.327 > 121 126 Ba 0.88214319529209 0.75000000000000 0.94952814353197 137.327 > 121 127 Ba 0.11785680470791 0.25000000000000 0.05047185646803 137.327 > 127 128 Ba 0.61785680470791 0.25000000000000 0.05047185646803 137.327 > 127 129 Ba 0.11785680470791 0.58333333333333 0.05047185646803 137.327 > 127 130 Ba 0.61785680470791 0.58333333333333 0.05047185646803 137.327 > 127 131 Ba 0.11785680470791 0.91666666666667 0.05047185646803 137.327 > 127 132 Ba 0.61785680470791 0.91666666666667 0.05047185646803 137.327 > 127 133 Ba 0.13214319529209 0.08333333333333 0.55047185646803 137.327 > 133 134 Ba 0.63214319529209 0.08333333333333 0.55047185646803 137.327 > 133 135 Ba 0.13214319529209 0.41666666666667 0.55047185646803 137.327 > 133 136 Ba 0.63214319529209 0.41666666666667 0.55047185646803 137.327 > 133 137 Ba 0.13214319529209 0.75000000000000 0.55047185646803 137.327 > 133 138 Ba 0.63214319529209 0.75000000000000 0.55047185646803 137.327 > 133 139 Ba 0.36785680470791 0.25000000000000 0.44952814353197 137.327 > 139 140 Ba 0.86785680470791 0.25000000000000 0.44952814353197 137.327 > 139 141 Ba 0.36785680470791 0.58333333333333 0.44952814353197 137.327 > 139 142 Ba 0.86785680470791 0.58333333333333 0.44952814353197 137.327 > 139 143 Ba 0.36785680470791 0.91666666666667 0.44952814353197 137.327 > 139 144 Ba 0.86785680470791 0.91666666666667 0.44952814353197 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 40.6395499 0.0000000 0.0000000 0.0000000 122.6205455 0.0000000 0.0000000 0.0000000 37.9119808 -------------------------- Born effective charges -------------------------- 1 Mn -4.7276292 0.0000000 -1.1575068 0.0000000 -7.4677353 0.0000000 -0.2420717 0.0000000 -2.3719461 2 Mn -4.7276292 0.0000000 -1.1575068 0.0000000 -7.4677353 0.0000000 -0.2420717 0.0000000 -2.3719461 3 Mn -4.7276292 0.0000000 1.1575068 0.0000000 -7.4677353 0.0000000 0.2420717 0.0000000 -2.3719461 4 Mn -4.7276292 0.0000000 1.1575068 0.0000000 -7.4677353 0.0000000 0.2420717 0.0000000 -2.3719461 5 Te 2.4882504 0.0000000 0.9094454 0.0000000 3.3411680 0.0000000 0.4184045 0.0000000 0.2351400 6 Te -0.9680844 0.0000000 -0.2436068 0.0000000 -0.4041622 0.0000000 0.0968041 0.0000000 -1.3658168 7 Te -0.9680844 0.0000000 0.2436068 0.0000000 -0.4041622 0.0000000 -0.0968041 0.0000000 -1.3658168 8 Te -0.9680844 0.0000000 -0.2436068 0.0000000 -0.4041622 0.0000000 0.0968041 0.0000000 -1.3658168 9 Te -1.2810535 0.0000000 0.4665355 0.0000000 -0.4092536 0.0000000 0.8005320 0.0000000 -1.4595205 10 Te -1.2810535 0.0000000 0.4665355 0.0000000 -0.4092536 0.0000000 0.8005320 0.0000000 -1.4595205 11 Te -1.2810535 0.0000000 -0.4665355 0.0000000 -0.4092536 0.0000000 -0.8005320 0.0000000 -1.4595205 12 Te -1.2810535 0.0000000 -0.4665355 0.0000000 -0.4092536 0.0000000 -0.8005320 0.0000000 -1.4595205 13 Te 2.4882504 0.0000000 -0.9094454 0.0000000 3.3411680 0.0000000 -0.4184045 0.0000000 0.2351400 14 Te 2.4882504 0.0000000 -0.9094454 0.0000000 3.3411680 0.0000000 -0.4184045 0.0000000 0.2351400 15 Te -0.9680844 0.0000000 0.2436068 0.0000000 -0.4041622 0.0000000 -0.0968041 0.0000000 -1.3658168 16 Te 2.4882504 0.0000000 0.9094454 0.0000000 3.3411680 0.0000000 0.4184045 0.0000000 0.2351400 17 Ba 1.3557581 0.0000000 0.1365311 0.0000000 2.7856412 0.0000000 0.9927631 0.0000000 1.4986661 18 Ba 1.3557581 0.0000000 0.1365311 0.0000000 2.7856412 0.0000000 0.9927631 0.0000000 1.4986661 19 Ba 1.3557581 0.0000000 -0.1365311 0.0000000 2.7856412 0.0000000 -0.9927631 0.0000000 1.4986661 20 Ba 1.3557581 0.0000000 -0.1365311 0.0000000 2.7856412 0.0000000 -0.9927631 0.0000000 1.4986661 21 Ba 3.1327586 0.0000000 -1.8490580 0.0000000 2.1543419 0.0000000 -0.3184661 0.0000000 3.4634774 22 Ba 3.1327586 0.0000000 -1.8490580 0.0000000 2.1543419 0.0000000 -0.3184661 0.0000000 3.4634774 23 Ba 3.1327586 0.0000000 1.8490580 0.0000000 2.1543419 0.0000000 0.3184661 0.0000000 3.4634774 24 Ba 3.1327586 0.0000000 1.8490580 0.0000000 2.1543419 0.0000000 0.3184661 0.0000000 3.4634774 ---------------------------------------------------------------------------- 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[ 31, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 02:34:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:34:55]------------------------- 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 9.287519560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.635338159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): 1 Mn 0.63335060820803 0.25000000000000 0.63288773754766 54.938 2 Mn 0.36664939179197 0.75000000000000 0.36711226245235 54.938 3 Mn 0.86664939179197 0.75000000000000 0.13288773754766 54.938 4 Mn 0.13335060820803 0.25000000000000 0.86711226245234 54.938 5 Te 0.46636299053585 0.25000000000000 0.38876598232577 127.600 6 Te 0.16461304184412 0.25000000000000 0.72958561847394 127.600 7 Te 0.33538695815588 0.75000000000000 0.22958561847394 127.600 8 Te 0.83538695815588 0.75000000000000 0.27041438152606 127.600 9 Te 0.63067644419762 0.75000000000000 0.06518475344108 127.600 10 Te 0.36932355580238 0.25000000000000 0.93481524655892 127.600 11 Te 0.13067644419762 0.75000000000000 0.43481524655892 127.600 12 Te 0.86932355580238 0.25000000000000 0.56518475344108 127.600 13 Te 0.03363700946415 0.75000000000000 0.88876598232577 127.600 14 Te 0.96636299053585 0.25000000000000 0.11123401767423 127.600 15 Te 0.66461304184412 0.25000000000000 0.77041438152606 127.600 16 Te 0.53363700946415 0.75000000000000 0.61123401767423 127.600 17 Ba 0.89846636826993 0.75000000000000 0.70629703885243 137.327 18 Ba 0.10153363173007 0.25000000000000 0.29370296114757 137.327 19 Ba 0.39846636826993 0.75000000000000 0.79370296114757 137.327 20 Ba 0.60153363173007 0.25000000000000 0.20629703885243 137.327 21 Ba 0.76428639058418 0.25000000000000 0.94952814353197 137.327 22 Ba 0.23571360941582 0.75000000000000 0.05047185646803 137.327 23 Ba 0.26428639058418 0.25000000000000 0.55047185646803 137.327 24 Ba 0.73571360941582 0.75000000000000 0.44952814353197 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.575039120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.906014479999994 0.000000000000000 c 0.000000000000000 0.000000000000000 18.304108930000002 Atomic positions (fractional): 1 Mn 0.31667530410401 0.08333333333333 0.63288773754766 54.938 > 1 2 Mn 0.81667530410401 0.08333333333333 0.63288773754766 54.938 > 1 3 Mn 0.31667530410401 0.41666666666667 0.63288773754766 54.938 > 1 4 Mn 0.81667530410401 0.41666666666667 0.63288773754766 54.938 > 1 5 Mn 0.31667530410401 0.75000000000000 0.63288773754766 54.938 > 1 6 Mn 0.81667530410401 0.75000000000000 0.63288773754766 54.938 > 1 7 Mn 0.18332469589599 0.25000000000000 0.36711226245235 54.938 > 7 8 Mn 0.68332469589599 0.25000000000000 0.36711226245235 54.938 > 7 9 Mn 0.18332469589599 0.58333333333333 0.36711226245235 54.938 > 7 10 Mn 0.68332469589599 0.58333333333333 0.36711226245235 54.938 > 7 11 Mn 0.18332469589599 0.91666666666667 0.36711226245235 54.938 > 7 12 Mn 0.68332469589599 0.91666666666667 0.36711226245235 54.938 > 7 13 Mn 0.43332469589599 0.25000000000000 0.13288773754766 54.938 > 13 14 Mn 0.93332469589599 0.25000000000000 0.13288773754766 54.938 > 13 15 Mn 0.43332469589599 0.58333333333333 0.13288773754766 54.938 > 13 16 Mn 0.93332469589599 0.58333333333333 0.13288773754766 54.938 > 13 17 Mn 0.43332469589599 0.91666666666667 0.13288773754766 54.938 > 13 18 Mn 0.93332469589599 0.91666666666667 0.13288773754766 54.938 > 13 19 Mn 0.06667530410401 0.08333333333333 0.86711226245234 54.938 > 19 20 Mn 0.56667530410401 0.08333333333333 0.86711226245234 54.938 > 19 21 Mn 0.06667530410401 0.41666666666667 0.86711226245234 54.938 > 19 22 Mn 0.56667530410401 0.41666666666667 0.86711226245234 54.938 > 19 23 Mn 0.06667530410401 0.75000000000000 0.86711226245234 54.938 > 19 24 Mn 0.56667530410401 0.75000000000000 0.86711226245234 54.938 > 19 25 Te 0.23318149526792 0.08333333333333 0.38876598232577 127.600 > 25 26 Te 0.73318149526792 0.08333333333333 0.38876598232577 127.600 > 25 27 Te 0.23318149526792 0.41666666666667 0.38876598232577 127.600 > 25 28 Te 0.73318149526792 0.41666666666667 0.38876598232577 127.600 > 25 29 Te 0.23318149526792 0.75000000000000 0.38876598232577 127.600 > 25 30 Te 0.73318149526792 0.75000000000000 0.38876598232577 127.600 > 25 31 Te 0.08230652092206 0.08333333333333 0.72958561847394 127.600 > 31 32 Te 0.58230652092206 0.08333333333333 0.72958561847394 127.600 > 31 33 Te 0.08230652092206 0.41666666666667 0.72958561847394 127.600 > 31 34 Te 0.58230652092206 0.41666666666667 0.72958561847394 127.600 > 31 35 Te 0.08230652092206 0.75000000000000 0.72958561847394 127.600 > 31 36 Te 0.58230652092206 0.75000000000000 0.72958561847394 127.600 > 31 37 Te 0.16769347907794 0.25000000000000 0.22958561847394 127.600 > 37 38 Te 0.66769347907794 0.25000000000000 0.22958561847394 127.600 > 37 39 Te 0.16769347907794 0.58333333333333 0.22958561847394 127.600 > 37 40 Te 0.66769347907794 0.58333333333333 0.22958561847394 127.600 > 37 41 Te 0.16769347907794 0.91666666666667 0.22958561847394 127.600 > 37 42 Te 0.66769347907794 0.91666666666667 0.22958561847394 127.600 > 37 43 Te 0.41769347907794 0.25000000000000 0.27041438152606 127.600 > 43 44 Te 0.91769347907794 0.25000000000000 0.27041438152606 127.600 > 43 45 Te 0.41769347907794 0.58333333333333 0.27041438152606 127.600 > 43 46 Te 0.91769347907794 0.58333333333333 0.27041438152606 127.600 > 43 47 Te 0.41769347907794 0.91666666666667 0.27041438152606 127.600 > 43 48 Te 0.91769347907794 0.91666666666667 0.27041438152606 127.600 > 43 49 Te 0.31533822209881 0.25000000000000 0.06518475344108 127.600 > 49 50 Te 0.81533822209881 0.25000000000000 0.06518475344108 127.600 > 49 51 Te 0.31533822209881 0.58333333333333 0.06518475344108 127.600 > 49 52 Te 0.81533822209881 0.58333333333333 0.06518475344108 127.600 > 49 53 Te 0.31533822209881 0.91666666666667 0.06518475344108 127.600 > 49 54 Te 0.81533822209881 0.91666666666667 0.06518475344108 127.600 > 49 55 Te 0.18466177790119 0.08333333333333 0.93481524655892 127.600 > 55 56 Te 0.68466177790119 0.08333333333333 0.93481524655892 127.600 > 55 57 Te 0.18466177790119 0.41666666666667 0.93481524655892 127.600 > 55 58 Te 0.68466177790119 0.41666666666667 0.93481524655892 127.600 > 55 59 Te 0.18466177790119 0.75000000000000 0.93481524655892 127.600 > 55 60 Te 0.68466177790119 0.75000000000000 0.93481524655892 127.600 > 55 61 Te 0.06533822209881 0.25000000000000 0.43481524655892 127.600 > 61 62 Te 0.56533822209881 0.25000000000000 0.43481524655892 127.600 > 61 63 Te 0.06533822209881 0.58333333333333 0.43481524655892 127.600 > 61 64 Te 0.56533822209881 0.58333333333333 0.43481524655892 127.600 > 61 65 Te 0.06533822209881 0.91666666666667 0.43481524655892 127.600 > 61 66 Te 0.56533822209881 0.91666666666667 0.43481524655892 127.600 > 61 67 Te 0.43466177790119 0.08333333333333 0.56518475344108 127.600 > 67 68 Te 0.93466177790119 0.08333333333333 0.56518475344108 127.600 > 67 69 Te 0.43466177790119 0.41666666666667 0.56518475344108 127.600 > 67 70 Te 0.93466177790119 0.41666666666667 0.56518475344108 127.600 > 67 71 Te 0.43466177790119 0.75000000000000 0.56518475344108 127.600 > 67 72 Te 0.93466177790119 0.75000000000000 0.56518475344108 127.600 > 67 73 Te 0.01681850473208 0.25000000000000 0.88876598232577 127.600 > 73 74 Te 0.51681850473208 0.25000000000000 0.88876598232577 127.600 > 73 75 Te 0.01681850473208 0.58333333333333 0.88876598232577 127.600 > 73 76 Te 0.51681850473208 0.58333333333333 0.88876598232577 127.600 > 73 77 Te 0.01681850473208 0.91666666666667 0.88876598232577 127.600 > 73 78 Te 0.51681850473208 0.91666666666667 0.88876598232577 127.600 > 73 79 Te 0.48318149526792 0.08333333333333 0.11123401767423 127.600 > 79 80 Te 0.98318149526792 0.08333333333333 0.11123401767423 127.600 > 79 81 Te 0.48318149526792 0.41666666666667 0.11123401767423 127.600 > 79 82 Te 0.98318149526792 0.41666666666667 0.11123401767423 127.600 > 79 83 Te 0.48318149526792 0.75000000000000 0.11123401767423 127.600 > 79 84 Te 0.98318149526792 0.75000000000000 0.11123401767423 127.600 > 79 85 Te 0.33230652092206 0.08333333333333 0.77041438152606 127.600 > 85 86 Te 0.83230652092206 0.08333333333333 0.77041438152606 127.600 > 85 87 Te 0.33230652092206 0.41666666666667 0.77041438152606 127.600 > 85 88 Te 0.83230652092206 0.41666666666667 0.77041438152606 127.600 > 85 89 Te 0.33230652092206 0.75000000000000 0.77041438152606 127.600 > 85 90 Te 0.83230652092206 0.75000000000000 0.77041438152606 127.600 > 85 91 Te 0.26681850473208 0.25000000000000 0.61123401767423 127.600 > 91 92 Te 0.76681850473208 0.25000000000000 0.61123401767423 127.600 > 91 93 Te 0.26681850473208 0.58333333333333 0.61123401767423 127.600 > 91 94 Te 0.76681850473208 0.58333333333333 0.61123401767423 127.600 > 91 95 Te 0.26681850473208 0.91666666666667 0.61123401767423 127.600 > 91 96 Te 0.76681850473208 0.91666666666667 0.61123401767423 127.600 > 91 97 Ba 0.44923318413496 0.25000000000000 0.70629703885243 137.327 > 97 98 Ba 0.94923318413497 0.25000000000000 0.70629703885243 137.327 > 97 99 Ba 0.44923318413496 0.58333333333333 0.70629703885243 137.327 > 97 100 Ba 0.94923318413497 0.58333333333333 0.70629703885243 137.327 > 97 101 Ba 0.44923318413496 0.91666666666667 0.70629703885243 137.327 > 97 102 Ba 0.94923318413497 0.91666666666667 0.70629703885243 137.327 > 97 103 Ba 0.05076681586504 0.08333333333333 0.29370296114757 137.327 > 103 104 Ba 0.55076681586503 0.08333333333333 0.29370296114757 137.327 > 103 105 Ba 0.05076681586504 0.41666666666667 0.29370296114757 137.327 > 103 106 Ba 0.55076681586503 0.41666666666667 0.29370296114757 137.327 > 103 107 Ba 0.05076681586504 0.75000000000000 0.29370296114757 137.327 > 103 108 Ba 0.55076681586503 0.75000000000000 0.29370296114757 137.327 > 103 109 Ba 0.19923318413496 0.25000000000000 0.79370296114757 137.327 > 109 110 Ba 0.69923318413497 0.25000000000000 0.79370296114757 137.327 > 109 111 Ba 0.19923318413496 0.58333333333333 0.79370296114757 137.327 > 109 112 Ba 0.69923318413497 0.58333333333333 0.79370296114757 137.327 > 109 113 Ba 0.19923318413496 0.91666666666667 0.79370296114757 137.327 > 109 114 Ba 0.69923318413497 0.91666666666667 0.79370296114757 137.327 > 109 115 Ba 0.30076681586504 0.08333333333333 0.20629703885243 137.327 > 115 116 Ba 0.80076681586503 0.08333333333333 0.20629703885243 137.327 > 115 117 Ba 0.30076681586504 0.41666666666667 0.20629703885243 137.327 > 115 118 Ba 0.80076681586503 0.41666666666667 0.20629703885243 137.327 > 115 119 Ba 0.30076681586504 0.75000000000000 0.20629703885243 137.327 > 115 120 Ba 0.80076681586503 0.75000000000000 0.20629703885243 137.327 > 115 121 Ba 0.38214319529209 0.08333333333333 0.94952814353197 137.327 > 121 122 Ba 0.88214319529209 0.08333333333333 0.94952814353197 137.327 > 121 123 Ba 0.38214319529209 0.41666666666667 0.94952814353197 137.327 > 121 124 Ba 0.88214319529209 0.41666666666667 0.94952814353197 137.327 > 121 125 Ba 0.38214319529209 0.75000000000000 0.94952814353197 137.327 > 121 126 Ba 0.88214319529209 0.75000000000000 0.94952814353197 137.327 > 121 127 Ba 0.11785680470791 0.25000000000000 0.05047185646803 137.327 > 127 128 Ba 0.61785680470791 0.25000000000000 0.05047185646803 137.327 > 127 129 Ba 0.11785680470791 0.58333333333333 0.05047185646803 137.327 > 127 130 Ba 0.61785680470791 0.58333333333333 0.05047185646803 137.327 > 127 131 Ba 0.11785680470791 0.91666666666667 0.05047185646803 137.327 > 127 132 Ba 0.61785680470791 0.91666666666667 0.05047185646803 137.327 > 127 133 Ba 0.13214319529209 0.08333333333333 0.55047185646803 137.327 > 133 134 Ba 0.63214319529209 0.08333333333333 0.55047185646803 137.327 > 133 135 Ba 0.13214319529209 0.41666666666667 0.55047185646803 137.327 > 133 136 Ba 0.63214319529209 0.41666666666667 0.55047185646803 137.327 > 133 137 Ba 0.13214319529209 0.75000000000000 0.55047185646803 137.327 > 133 138 Ba 0.63214319529209 0.75000000000000 0.55047185646803 137.327 > 133 139 Ba 0.36785680470791 0.25000000000000 0.44952814353197 137.327 > 139 140 Ba 0.86785680470791 0.25000000000000 0.44952814353197 137.327 > 139 141 Ba 0.36785680470791 0.58333333333333 0.44952814353197 137.327 > 139 142 Ba 0.86785680470791 0.58333333333333 0.44952814353197 137.327 > 139 143 Ba 0.36785680470791 0.91666666666667 0.44952814353197 137.327 > 139 144 Ba 0.86785680470791 0.91666666666667 0.44952814353197 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 40.6395499 0.0000000 0.0000000 0.0000000 122.6205455 0.0000000 0.0000000 0.0000000 37.9119808 -------------------------- Born effective charges -------------------------- 1 Mn -4.7276292 0.0000000 -1.1575068 0.0000000 -7.4677353 0.0000000 -0.2420717 0.0000000 -2.3719461 2 Mn -4.7276292 0.0000000 -1.1575068 0.0000000 -7.4677353 0.0000000 -0.2420717 0.0000000 -2.3719461 3 Mn -4.7276292 0.0000000 1.1575068 0.0000000 -7.4677353 0.0000000 0.2420717 0.0000000 -2.3719461 4 Mn -4.7276292 0.0000000 1.1575068 0.0000000 -7.4677353 0.0000000 0.2420717 0.0000000 -2.3719461 5 Te 2.4882504 0.0000000 0.9094454 0.0000000 3.3411680 0.0000000 0.4184045 0.0000000 0.2351400 6 Te -0.9680844 0.0000000 -0.2436068 0.0000000 -0.4041622 0.0000000 0.0968041 0.0000000 -1.3658168 7 Te -0.9680844 0.0000000 0.2436068 0.0000000 -0.4041622 0.0000000 -0.0968041 0.0000000 -1.3658168 8 Te -0.9680844 0.0000000 -0.2436068 0.0000000 -0.4041622 0.0000000 0.0968041 0.0000000 -1.3658168 9 Te -1.2810535 0.0000000 0.4665355 0.0000000 -0.4092536 0.0000000 0.8005320 0.0000000 -1.4595205 10 Te -1.2810535 0.0000000 0.4665355 0.0000000 -0.4092536 0.0000000 0.8005320 0.0000000 -1.4595205 11 Te -1.2810535 0.0000000 -0.4665355 0.0000000 -0.4092536 0.0000000 -0.8005320 0.0000000 -1.4595205 12 Te -1.2810535 0.0000000 -0.4665355 0.0000000 -0.4092536 0.0000000 -0.8005320 0.0000000 -1.4595205 13 Te 2.4882504 0.0000000 -0.9094454 0.0000000 3.3411680 0.0000000 -0.4184045 0.0000000 0.2351400 14 Te 2.4882504 0.0000000 -0.9094454 0.0000000 3.3411680 0.0000000 -0.4184045 0.0000000 0.2351400 15 Te -0.9680844 0.0000000 0.2436068 0.0000000 -0.4041622 0.0000000 -0.0968041 0.0000000 -1.3658168 16 Te 2.4882504 0.0000000 0.9094454 0.0000000 3.3411680 0.0000000 0.4184045 0.0000000 0.2351400 17 Ba 1.3557581 0.0000000 0.1365311 0.0000000 2.7856412 0.0000000 0.9927631 0.0000000 1.4986661 18 Ba 1.3557581 0.0000000 0.1365311 0.0000000 2.7856412 0.0000000 0.9927631 0.0000000 1.4986661 19 Ba 1.3557581 0.0000000 -0.1365311 0.0000000 2.7856412 0.0000000 -0.9927631 0.0000000 1.4986661 20 Ba 1.3557581 0.0000000 -0.1365311 0.0000000 2.7856412 0.0000000 -0.9927631 0.0000000 1.4986661 21 Ba 3.1327586 0.0000000 -1.8490580 0.0000000 2.1543419 0.0000000 -0.3184661 0.0000000 3.4634774 22 Ba 3.1327586 0.0000000 -1.8490580 0.0000000 2.1543419 0.0000000 -0.3184661 0.0000000 3.4634774 23 Ba 3.1327586 0.0000000 1.8490580 0.0000000 2.1543419 0.0000000 0.3184661 0.0000000 3.4634774 24 Ba 3.1327586 0.0000000 1.8490580 0.0000000 2.1543419 0.0000000 0.3184661 0.0000000 3.4634774 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 5 11 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: 0.45, Number of G-points: 301, Lambda: 0.38 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.780 ( 0.000 0.000 0.000) 0.000 7.079 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.264 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.371 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.412 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 15.104 0.000 0.000) 15.104 0.395 ( 17.520 0.000 0.000) 17.520 0.584 ( 26.051 0.000 0.000) 26.051 0.805 ( -4.071 0.000 0.000) 4.071 0.843 ( 10.469 0.000 0.000) 10.469 0.916 ( 0.963 0.000 0.000) 0.963 0.999 ( 8.896 0.000 0.000) 8.896 1.180 ( -5.348 0.000 0.000) 5.348 1.284 ( -9.312 0.000 0.000) 9.312 1.318 ( 4.122 0.000 0.000) 4.122 1.449 ( 4.249 0.000 0.000) 4.249 1.462 ( -1.941 0.000 0.000) 1.941 1.542 ( 0.658 0.000 0.000) 0.658 1.627 ( 3.686 0.000 0.000) 3.686 1.667 ( -2.816 0.000 0.000) 2.816 1.681 ( 5.934 0.000 0.000) 5.934 1.700 ( -4.396 0.000 0.000) 4.396 1.709 ( -0.217 0.000 0.000) 0.217 1.868 ( 4.476 0.000 0.000) 4.476 1.934 ( 1.498 0.000 0.000) 1.498 1.940 ( -3.701 0.000 0.000) 3.701 1.979 ( -0.363 0.000 0.000) 0.363 2.011 ( -5.346 0.000 0.000) 5.346 2.043 ( -3.216 0.000 0.000) 3.216 2.085 ( 0.122 0.000 0.000) 0.122 2.204 ( 4.301 0.000 0.000) 4.301 2.224 ( -1.240 0.000 0.000) 1.240 2.426 ( -4.535 0.000 0.000) 4.535 2.455 ( -11.713 0.000 0.000) 11.713 2.460 ( -14.009 0.000 0.000) 14.009 2.500 ( -2.347 0.000 0.000) 2.347 2.538 ( -11.871 0.000 0.000) 11.871 2.542 ( -3.081 0.000 0.000) 3.081 2.589 ( 2.561 0.000 0.000) 2.561 2.770 ( -8.809 0.000 0.000) 8.809 2.871 ( -4.242 0.000 0.000) 4.242 2.986 ( 5.526 0.000 0.000) 5.526 3.010 ( 6.639 0.000 0.000) 6.639 3.059 ( -2.444 0.000 0.000) 2.444 3.115 ( 0.019 0.000 0.000) 0.019 3.135 ( -1.093 0.000 0.000) 1.093 3.159 ( 1.572 0.000 0.000) 1.572 3.177 ( -3.169 0.000 0.000) 3.169 3.278 ( -0.564 0.000 0.000) 0.564 3.285 ( 1.355 0.000 0.000) 1.355 3.369 ( 6.893 0.000 0.000) 6.893 3.397 ( 5.166 0.000 0.000) 5.166 3.402 ( -2.063 0.000 0.000) 2.063 3.426 ( 2.258 0.000 0.000) 2.258 3.426 ( 3.782 0.000 0.000) 3.782 3.490 ( -0.104 0.000 0.000) 0.104 3.532 ( 3.067 0.000 0.000) 3.067 3.584 ( -0.870 0.000 0.000) 0.870 3.617 ( 0.174 0.000 0.000) 0.174 3.721 ( -0.321 0.000 0.000) 0.321 3.736 ( 0.453 0.000 0.000) 0.453 3.758 ( -2.807 0.000 0.000) 2.807 3.767 ( -0.625 0.000 0.000) 0.625 3.777 ( -2.947 0.000 0.000) 2.947 3.856 ( -2.625 0.000 0.000) 2.625 6.584 ( -1.882 0.000 0.000) 1.882 6.710 ( -1.761 0.000 0.000) 1.761 6.748 ( -3.702 0.000 0.000) 3.702 6.779 ( -2.849 0.000 0.000) 2.849 7.084 ( -1.347 0.000 0.000) 1.347 7.201 ( -1.574 0.000 0.000) 1.574 7.261 ( -1.110 0.000 0.000) 1.110 7.283 ( -1.835 0.000 0.000) 1.835 7.378 ( 0.579 0.000 0.000) 0.579 7.397 ( 0.584 0.000 0.000) 0.584 7.414 ( 0.109 0.000 0.000) 0.109 7.417 ( -0.141 0.000 0.000) 0.141 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 14.891 0.000 0.000) 14.891 0.728 ( 12.563 0.000 0.000) 12.563 0.811 ( 4.869 0.000 0.000) 4.869 0.902 ( -3.475 0.000 0.000) 3.475 0.935 ( -6.445 0.000 0.000) 6.445 0.960 ( -7.350 0.000 0.000) 7.350 1.142 ( 13.210 0.000 0.000) 13.210 1.203 ( 8.790 0.000 0.000) 8.790 1.226 ( 12.507 0.000 0.000) 12.507 1.343 ( -2.990 0.000 0.000) 2.990 1.367 ( -6.588 0.000 0.000) 6.588 1.528 ( -11.301 0.000 0.000) 11.301 1.573 ( 2.192 0.000 0.000) 2.192 1.612 ( 9.714 0.000 0.000) 9.714 1.619 ( -1.781 0.000 0.000) 1.781 1.701 ( -0.198 0.000 0.000) 0.198 1.710 ( 0.814 0.000 0.000) 0.814 1.824 ( -8.850 0.000 0.000) 8.850 1.851 ( 8.804 0.000 0.000) 8.804 1.903 ( -0.537 0.000 0.000) 0.537 1.935 ( -0.529 0.000 0.000) 0.529 1.966 ( -3.418 0.000 0.000) 3.418 1.981 ( 1.754 0.000 0.000) 1.754 1.990 ( 5.655 0.000 0.000) 5.655 2.127 ( 4.544 0.000 0.000) 4.544 2.160 ( -13.071 0.000 0.000) 13.071 2.165 ( -8.906 0.000 0.000) 8.906 2.222 ( -1.876 0.000 0.000) 1.876 2.290 ( -3.308 0.000 0.000) 3.308 2.291 ( -10.259 0.000 0.000) 10.259 2.330 ( 3.031 0.000 0.000) 3.031 2.449 ( -5.386 0.000 0.000) 5.386 2.477 ( 1.623 0.000 0.000) 1.623 2.582 ( -7.606 0.000 0.000) 7.606 2.661 ( 4.114 0.000 0.000) 4.114 2.764 ( -5.238 0.000 0.000) 5.238 3.049 ( 1.251 0.000 0.000) 1.251 3.064 ( 2.312 0.000 0.000) 2.312 3.098 ( 1.871 0.000 0.000) 1.871 3.102 ( -3.367 0.000 0.000) 3.367 3.104 ( -1.595 0.000 0.000) 1.595 3.115 ( -0.174 0.000 0.000) 0.174 3.200 ( 2.276 0.000 0.000) 2.276 3.249 ( -1.992 0.000 0.000) 1.992 3.299 ( 1.082 0.000 0.000) 1.082 3.345 ( -2.883 0.000 0.000) 2.883 3.461 ( 2.045 0.000 0.000) 2.045 3.488 ( -0.485 0.000 0.000) 0.485 3.503 ( 3.862 0.000 0.000) 3.862 3.534 ( 6.788 0.000 0.000) 6.788 3.547 ( 6.753 0.000 0.000) 6.753 3.559 ( -1.572 0.000 0.000) 1.572 3.596 ( 1.887 0.000 0.000) 1.887 3.613 ( -0.342 0.000 0.000) 0.342 3.669 ( -5.383 0.000 0.000) 5.383 3.684 ( -5.581 0.000 0.000) 5.581 3.722 ( 0.759 0.000 0.000) 0.759 3.747 ( -1.181 0.000 0.000) 1.181 3.753 ( 1.269 0.000 0.000) 1.269 3.795 ( -2.629 0.000 0.000) 2.629 6.554 ( 0.061 0.000 0.000) 0.061 6.619 ( -5.918 0.000 0.000) 5.918 6.684 ( 0.085 0.000 0.000) 0.085 6.718 ( -2.639 0.000 0.000) 2.639 7.117 ( 3.274 0.000 0.000) 3.274 7.174 ( -1.369 0.000 0.000) 1.369 7.226 ( -1.400 0.000 0.000) 1.400 7.232 ( -2.184 0.000 0.000) 2.184 7.393 ( 0.778 0.000 0.000) 0.778 7.408 ( -0.539 0.000 0.000) 0.539 7.410 ( 0.531 0.000 0.000) 0.531 7.417 ( -0.072 0.000 0.000) 0.072 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 0.000 15.357 0.000) 15.357 0.440 ( 0.000 21.617 0.000) 21.617 0.656 ( 0.000 30.210 0.000) 30.210 0.897 ( 0.000 17.596 0.000) 17.596 0.913 ( 0.000 2.069 0.000) 2.069 0.926 ( 0.000 4.038 0.000) 4.038 0.982 ( 0.000 9.312 0.000) 9.312 1.296 ( 0.000 -6.802 0.000) 6.802 1.342 ( 0.000 10.614 0.000) 10.614 1.383 ( 0.000 9.524 0.000) 9.524 1.399 ( 0.000 0.561 0.000) 0.561 1.508 ( 0.000 1.518 0.000) 1.518 1.573 ( 0.000 -0.207 0.000) 0.207 1.601 ( 0.000 3.257 0.000) 3.257 1.685 ( 0.000 0.614 0.000) 0.614 1.699 ( 0.000 0.727 0.000) 0.727 1.729 ( 0.000 -0.399 0.000) 0.399 1.833 ( 0.000 10.863 0.000) 10.863 1.912 ( 0.000 10.018 0.000) 10.018 1.948 ( 0.000 11.500 0.000) 11.500 1.972 ( 0.000 -1.200 0.000) 1.200 2.075 ( 0.000 1.024 0.000) 1.024 2.079 ( 0.000 1.247 0.000) 1.247 2.151 ( 0.000 4.201 0.000) 4.201 2.209 ( 0.000 5.496 0.000) 5.496 2.218 ( 0.000 7.945 0.000) 7.945 2.250 ( 0.000 0.998 0.000) 0.998 2.426 ( 0.000 4.819 0.000) 4.819 2.439 ( 0.000 -10.320 0.000) 10.320 2.499 ( 0.000 -1.234 0.000) 1.234 2.501 ( 0.000 -4.797 0.000) 4.797 2.547 ( 0.000 -0.584 0.000) 0.584 2.607 ( 0.000 -12.322 0.000) 12.322 2.634 ( 0.000 -8.757 0.000) 8.757 2.743 ( 0.000 -2.522 0.000) 2.522 2.825 ( 0.000 1.941 0.000) 1.941 2.993 ( 0.000 2.111 0.000) 2.111 2.998 ( 0.000 0.159 0.000) 0.159 3.093 ( 0.000 -2.317 0.000) 2.317 3.098 ( 0.000 -3.790 0.000) 3.790 3.146 ( 0.000 -3.710 0.000) 3.710 3.183 ( 0.000 -0.136 0.000) 0.136 3.258 ( 0.000 10.548 0.000) 10.548 3.260 ( 0.000 3.289 0.000) 3.289 3.265 ( 0.000 8.684 0.000) 8.684 3.337 ( 0.000 4.565 0.000) 4.565 3.397 ( 0.000 -0.496 0.000) 0.496 3.402 ( 0.000 -2.105 0.000) 2.105 3.412 ( 0.000 -2.493 0.000) 2.493 3.450 ( 0.000 5.863 0.000) 5.863 3.476 ( 0.000 -1.000 0.000) 1.000 3.488 ( 0.000 7.615 0.000) 7.615 3.534 ( 0.000 -3.388 0.000) 3.388 3.578 ( 0.000 -3.123 0.000) 3.123 3.722 ( 0.000 0.121 0.000) 0.121 3.739 ( 0.000 -0.953 0.000) 0.953 3.745 ( 0.000 1.688 0.000) 1.688 3.804 ( 0.000 -0.006 0.000) 0.006 3.823 ( 0.000 1.157 0.000) 1.157 3.874 ( 0.000 -0.668 0.000) 0.668 6.580 ( 0.000 -2.620 0.000) 2.620 6.660 ( 0.000 -6.658 0.000) 6.658 6.668 ( 0.000 -2.625 0.000) 2.625 6.753 ( 0.000 -2.618 0.000) 2.618 7.045 ( 0.000 -3.303 0.000) 3.303 7.183 ( 0.000 -3.907 0.000) 3.907 7.199 ( 0.000 -6.331 0.000) 6.331 7.253 ( 0.000 -3.912 0.000) 3.912 7.381 ( 0.000 -0.812 0.000) 0.812 7.393 ( 0.000 -0.511 0.000) 0.511 7.431 ( 0.000 -0.227 0.000) 0.227 7.487 ( 0.000 -5.013 0.000) 5.013 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.429 ( 10.149 9.649 0.000) 14.004 0.499 ( 9.181 12.135 0.000) 15.217 0.827 ( -1.824 4.662 0.000) 5.006 0.846 ( 3.717 10.637 0.000) 11.268 0.878 ( 12.005 14.569 0.000) 18.878 1.035 ( 4.001 7.097 0.000) 8.147 1.155 ( 6.504 8.823 0.000) 10.962 1.240 ( -2.347 2.672 0.000) 3.557 1.269 ( -4.754 4.380 0.000) 6.464 1.350 ( -3.183 1.906 0.000) 3.710 1.438 ( -4.340 -1.834 0.000) 4.712 1.442 ( 2.179 3.829 0.000) 4.405 1.588 ( 1.588 -0.500 0.000) 1.664 1.673 ( 3.454 4.444 0.000) 5.629 1.682 ( 1.801 -0.475 0.000) 1.862 1.709 ( -1.108 2.853 0.000) 3.060 1.737 ( 2.758 2.063 0.000) 3.444 1.781 ( -5.084 5.141 0.000) 7.230 1.935 ( -2.815 2.442 0.000) 3.727 1.935 ( 1.099 8.966 0.000) 9.033 1.976 ( 2.169 8.881 0.000) 9.142 2.010 ( -6.014 -0.265 0.000) 6.020 2.097 ( -4.653 1.870 0.000) 5.015 2.108 ( 2.927 2.576 0.000) 3.899 2.173 ( -6.132 -5.932 0.000) 8.532 2.176 ( -0.395 7.147 0.000) 7.158 2.290 ( 3.936 8.251 0.000) 9.142 2.312 ( -5.414 0.814 0.000) 5.475 2.403 ( -1.550 4.253 0.000) 4.527 2.422 ( -6.290 -1.485 0.000) 6.463 2.479 ( -2.618 -0.753 0.000) 2.724 2.521 ( -5.200 -1.762 0.000) 5.491 2.561 ( 2.192 -1.320 0.000) 2.559 2.676 ( -1.904 -3.089 0.000) 3.629 2.775 ( -0.692 -0.053 0.000) 0.694 2.860 ( -3.930 5.632 0.000) 6.868 2.960 ( 0.796 -1.968 0.000) 2.123 2.990 ( 1.531 -1.715 0.000) 2.299 3.063 ( -2.018 -3.931 0.000) 4.419 3.100 ( -2.659 2.301 0.000) 3.517 3.101 ( -0.386 -2.664 0.000) 2.692 3.177 ( 2.969 -4.167 0.000) 5.117 3.229 ( -2.368 3.123 0.000) 3.919 3.259 ( 1.295 2.402 0.000) 2.729 3.299 ( 1.373 3.260 0.000) 3.538 3.331 ( -1.016 4.316 0.000) 4.434 3.380 ( -1.609 -1.547 0.000) 2.232 3.411 ( 1.193 -1.011 0.000) 1.564 3.429 ( -0.572 -0.969 0.000) 1.125 3.433 ( 1.380 -3.097 0.000) 3.391 3.526 ( 4.638 5.344 0.000) 7.076 3.536 ( -0.052 -3.670 0.000) 3.671 3.565 ( -1.565 -4.556 0.000) 4.817 3.590 ( 4.961 5.614 0.000) 7.492 3.718 ( -2.130 -1.602 0.000) 2.665 3.725 ( 0.398 0.654 0.000) 0.766 3.749 ( 0.575 2.150 0.000) 2.226 3.784 ( -1.977 0.070 0.000) 1.978 3.809 ( -1.123 2.376 0.000) 2.628 3.848 ( -1.931 -0.081 0.000) 1.932 6.547 ( -2.626 -3.569 0.000) 4.431 6.639 ( -3.426 -4.924 0.000) 5.999 6.647 ( -0.963 -5.591 0.000) 5.673 6.728 ( -1.946 -3.077 0.000) 3.640 7.038 ( 0.350 -3.316 0.000) 3.335 7.161 ( -1.738 -3.851 0.000) 4.225 7.193 ( -0.801 -6.133 0.000) 6.185 7.237 ( -1.581 -3.957 0.000) 4.261 7.373 ( -0.219 -1.593 0.000) 1.608 7.396 ( 0.035 -1.062 0.000) 1.063 7.420 ( -0.959 -1.040 0.000) 1.415 7.454 ( -2.295 -3.072 0.000) 3.835 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.677 ( 12.036 4.262 0.000) 12.768 0.768 ( 12.759 3.332 0.000) 13.187 0.868 ( 5.359 6.306 0.000) 8.275 0.908 ( -3.435 -1.613 0.000) 3.795 1.017 ( -5.174 6.213 0.000) 8.085 1.027 ( -6.377 7.712 0.000) 10.007 1.122 ( 3.677 -2.707 0.000) 4.566 1.238 ( 7.540 8.463 0.000) 11.335 1.246 ( -5.099 -7.150 0.000) 8.782 1.378 ( -2.723 2.418 0.000) 3.642 1.416 ( 9.209 10.339 0.000) 13.846 1.476 ( 2.002 -3.800 0.000) 4.294 1.569 ( -9.393 -5.124 0.000) 10.700 1.613 ( -7.189 1.436 0.000) 7.331 1.661 ( 5.549 -1.465 0.000) 5.739 1.728 ( 2.229 1.267 0.000) 2.563 1.769 ( -0.228 4.461 0.000) 4.467 1.817 ( -7.797 -1.147 0.000) 7.881 1.857 ( 7.202 4.083 0.000) 8.279 1.930 ( 1.211 5.448 0.000) 5.581 1.962 ( 0.486 8.632 0.000) 8.646 1.990 ( -4.809 3.145 0.000) 5.746 2.005 ( 0.379 3.709 0.000) 3.729 2.054 ( -4.504 -0.744 0.000) 4.565 2.190 ( 2.041 6.325 0.000) 6.646 2.213 ( 6.582 7.074 0.000) 9.662 2.237 ( -1.906 4.708 0.000) 5.079 2.294 ( -4.384 6.451 0.000) 7.800 2.310 ( -3.681 5.616 0.000) 6.715 2.384 ( -7.670 2.945 0.000) 8.216 2.418 ( 4.876 9.653 0.000) 10.814 2.485 ( 5.089 2.845 0.000) 5.830 2.552 ( -7.336 8.934 0.000) 11.560 2.626 ( 3.701 -2.167 0.000) 4.288 2.663 ( -9.789 7.851 0.000) 12.548 2.716 ( -4.598 -1.674 0.000) 4.894 2.989 ( 0.858 -3.907 0.000) 4.001 3.018 ( -1.879 -4.346 0.000) 4.735 3.043 ( 2.203 -2.725 0.000) 3.504 3.081 ( -1.386 -2.638 0.000) 2.980 3.111 ( 2.500 -0.045 0.000) 2.501 3.171 ( -2.852 1.592 0.000) 3.267 3.250 ( 2.502 3.840 0.000) 4.583 3.297 ( -1.974 4.137 0.000) 4.584 3.319 ( 0.770 2.092 0.000) 2.229 3.343 ( -1.547 0.400 0.000) 1.598 3.347 ( 6.543 -8.652 0.000) 10.847 3.441 ( 1.356 -2.736 0.000) 3.053 3.449 ( -0.608 -3.240 0.000) 3.297 3.469 ( 3.957 -4.388 0.000) 5.909 3.490 ( -4.329 -6.417 0.000) 7.741 3.535 ( -1.208 -5.163 0.000) 5.302 3.596 ( 1.883 1.591 0.000) 2.465 3.649 ( -3.634 -1.261 0.000) 3.846 3.665 ( 2.278 2.910 0.000) 3.696 3.721 ( -3.187 1.078 0.000) 3.365 3.751 ( 1.930 3.070 0.000) 3.626 3.774 ( 1.614 3.060 0.000) 3.459 3.786 ( -1.162 3.173 0.000) 3.379 3.810 ( -1.624 2.177 0.000) 2.716 6.501 ( -0.717 -4.497 0.000) 4.554 6.541 ( -4.235 -5.180 0.000) 6.690 6.638 ( 0.580 -4.254 0.000) 4.293 6.676 ( -2.592 -3.869 0.000) 4.657 7.075 ( 2.560 -4.050 0.000) 4.791 7.123 ( -1.771 -4.688 0.000) 5.012 7.174 ( -0.475 -4.688 0.000) 4.712 7.192 ( -2.081 -3.648 0.000) 4.200 7.377 ( 0.537 -2.577 0.000) 2.633 7.395 ( -1.132 -2.480 0.000) 2.726 7.399 ( 0.370 -2.052 0.000) 2.085 7.415 ( -1.207 -2.304 0.000) 2.601 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 14.821 0.000) 14.821 0.834 ( 0.000 18.184 0.000) 18.184 0.983 ( 0.000 4.650 0.000) 4.650 1.042 ( 0.000 7.228 0.000) 7.228 1.118 ( 0.000 17.070 0.000) 17.070 1.213 ( 0.000 3.930 0.000) 3.930 1.223 ( 0.000 13.836 0.000) 13.836 1.356 ( 0.000 16.881 0.000) 16.881 1.458 ( 0.000 9.014 0.000) 9.014 1.490 ( 0.000 3.962 0.000) 3.962 1.514 ( 0.000 1.256 0.000) 1.256 1.522 ( 0.000 0.644 0.000) 0.644 1.607 ( 0.000 8.869 0.000) 8.869 1.643 ( 0.000 -1.398 0.000) 1.398 1.704 ( 0.000 2.527 0.000) 2.527 1.721 ( 0.000 3.944 0.000) 3.944 1.812 ( 0.000 3.802 0.000) 3.802 1.964 ( 0.000 1.625 0.000) 1.625 1.973 ( 0.000 1.818 0.000) 1.818 2.046 ( 0.000 2.706 0.000) 2.706 2.081 ( 0.000 -4.236 0.000) 4.236 2.088 ( 0.000 2.372 0.000) 2.372 2.130 ( 0.000 -6.634 0.000) 6.634 2.168 ( 0.000 -10.614 0.000) 10.614 2.243 ( 0.000 2.464 0.000) 2.464 2.246 ( 0.000 -7.387 0.000) 7.387 2.268 ( 0.000 14.079 0.000) 14.079 2.391 ( 0.000 6.425 0.000) 6.425 2.446 ( 0.000 3.146 0.000) 3.146 2.461 ( 0.000 -2.515 0.000) 2.515 2.562 ( 0.000 5.337 0.000) 5.337 2.575 ( 0.000 2.745 0.000) 2.745 2.622 ( 0.000 11.786 0.000) 11.786 2.624 ( 0.000 9.848 0.000) 9.848 2.633 ( 0.000 -6.376 0.000) 6.376 2.796 ( 0.000 -4.914 0.000) 4.914 2.950 ( 0.000 -3.313 0.000) 3.313 2.962 ( 0.000 -3.074 0.000) 3.074 3.014 ( 0.000 -4.746 0.000) 4.746 3.040 ( 0.000 -2.696 0.000) 2.696 3.215 ( 0.000 8.078 0.000) 8.078 3.229 ( 0.000 4.203 0.000) 4.203 3.311 ( 0.000 0.188 0.000) 0.188 3.361 ( 0.000 -1.157 0.000) 1.157 3.363 ( 0.000 -1.342 0.000) 1.342 3.381 ( 0.000 -0.293 0.000) 0.293 3.397 ( 0.000 0.093 0.000) 0.093 3.430 ( 0.000 0.728 0.000) 0.728 3.454 ( 0.000 -1.564 0.000) 1.564 3.473 ( 0.000 6.639 0.000) 6.639 3.476 ( 0.000 10.134 0.000) 10.134 3.505 ( 0.000 -3.271 0.000) 3.271 3.586 ( 0.000 6.595 0.000) 6.595 3.643 ( 0.000 7.877 0.000) 7.877 3.726 ( 0.000 -0.242 0.000) 0.242 3.757 ( 0.000 4.471 0.000) 4.471 3.774 ( 0.000 -2.609 0.000) 2.609 3.814 ( 0.000 5.567 0.000) 5.567 3.858 ( 0.000 2.992 0.000) 2.992 3.896 ( 0.000 3.041 0.000) 3.041 6.505 ( 0.000 -8.316 0.000) 8.316 6.517 ( 0.000 -3.450 0.000) 3.450 6.615 ( 0.000 -2.571 0.000) 2.571 6.681 ( 0.000 -4.728 0.000) 4.728 6.958 ( 0.000 -5.354 0.000) 5.354 7.039 ( 0.000 -9.150 0.000) 9.150 7.087 ( 0.000 -5.726 0.000) 5.726 7.156 ( 0.000 -6.094 0.000) 6.094 7.315 ( 0.000 -5.731 0.000) 5.731 7.343 ( 0.000 -4.841 0.000) 4.841 7.346 ( 0.000 -9.031 0.000) 9.031 7.377 ( 0.000 -5.330 0.000) 5.330 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.658 ( 5.318 12.719 0.000) 13.786 0.798 ( -1.698 16.932 0.000) 17.017 0.979 ( 1.224 9.526 0.000) 9.604 1.047 ( -4.850 11.155 0.000) 12.164 1.119 ( 4.939 1.519 0.000) 5.167 1.168 ( -3.128 5.139 0.000) 6.016 1.235 ( 3.485 14.252 0.000) 14.672 1.338 ( -5.645 3.940 0.000) 6.884 1.357 ( -11.478 1.527 0.000) 11.579 1.467 ( -2.004 3.514 0.000) 4.045 1.485 ( 2.320 3.755 0.000) 4.414 1.539 ( 1.772 10.099 0.000) 10.253 1.603 ( -1.133 3.880 0.000) 4.042 1.660 ( -6.820 -5.796 0.000) 8.950 1.694 ( 2.170 1.115 0.000) 2.440 1.707 ( -6.005 -4.499 0.000) 7.504 1.841 ( 8.058 11.475 0.000) 14.022 1.855 ( -0.724 3.625 0.000) 3.696 1.924 ( -9.622 -6.498 0.000) 11.611 2.029 ( 0.074 -0.461 0.000) 0.467 2.063 ( -1.195 5.592 0.000) 5.718 2.063 ( 0.437 2.258 0.000) 2.300 2.117 ( 2.766 2.152 0.000) 3.504 2.187 ( -0.105 0.929 0.000) 0.935 2.203 ( -2.161 5.040 0.000) 5.484 2.301 ( 3.185 11.308 0.000) 11.748 2.402 ( 1.884 1.942 0.000) 2.705 2.432 ( 1.972 -3.024 0.000) 3.611 2.455 ( 3.663 4.075 0.000) 5.479 2.466 ( 0.770 -0.868 0.000) 1.160 2.536 ( -1.669 2.962 0.000) 3.400 2.555 ( -1.331 4.161 0.000) 4.369 2.597 ( 0.183 13.620 0.000) 13.622 2.652 ( 1.459 10.799 0.000) 10.897 2.735 ( 6.562 -8.212 0.000) 10.512 2.832 ( 3.584 -4.993 0.000) 6.146 2.920 ( -1.223 -2.488 0.000) 2.772 2.987 ( -1.950 -3.478 0.000) 3.988 2.987 ( 1.016 -2.680 0.000) 2.866 3.036 ( -0.665 -3.659 0.000) 3.719 3.172 ( -4.066 8.458 0.000) 9.385 3.194 ( -3.406 6.501 0.000) 7.339 3.262 ( -3.572 -0.015 0.000) 3.572 3.348 ( -1.034 -3.050 0.000) 3.221 3.364 ( -2.331 2.915 0.000) 3.733 3.371 ( -1.507 -1.140 0.000) 1.890 3.385 ( 0.074 -1.591 0.000) 1.592 3.410 ( -1.206 6.272 0.000) 6.387 3.415 ( -1.262 3.113 0.000) 3.359 3.438 ( -2.189 4.427 0.000) 4.939 3.440 ( -0.195 -5.539 0.000) 5.543 3.488 ( -2.095 -1.089 0.000) 2.361 3.618 ( 1.580 4.982 0.000) 5.226 3.689 ( 1.518 4.809 0.000) 5.043 3.704 ( -2.014 0.631 0.000) 2.110 3.767 ( -0.768 -1.100 0.000) 1.341 3.782 ( 2.413 5.419 0.000) 5.932 3.831 ( 1.412 5.830 0.000) 5.998 3.856 ( 0.006 2.690 0.000) 2.690 3.880 ( -1.177 3.379 0.000) 3.578 6.450 ( -3.174 -6.181 0.000) 6.949 6.532 ( 0.152 -5.317 0.000) 5.319 6.563 ( -4.608 -3.291 0.000) 5.662 6.649 ( -2.680 -4.915 0.000) 5.598 6.955 ( 0.258 -5.117 0.000) 5.123 7.045 ( 0.391 -8.445 0.000) 8.454 7.064 ( -2.030 -5.756 0.000) 6.103 7.139 ( -1.459 -6.035 0.000) 6.209 7.293 ( -1.455 -6.433 0.000) 6.595 7.320 ( -2.093 -9.143 0.000) 9.379 7.331 ( -1.094 -5.658 0.000) 5.763 7.353 ( -1.832 -6.141 0.000) 6.409 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.806 ( 7.472 7.389 0.000) 10.509 0.825 ( 4.469 5.380 0.000) 6.993 1.028 ( -2.752 11.795 0.000) 12.112 1.041 ( 1.106 9.275 0.000) 9.340 1.060 ( 0.932 -1.058 0.000) 1.410 1.077 ( -6.530 1.166 0.000) 6.634 1.182 ( -6.074 8.363 0.000) 10.336 1.215 ( -3.439 3.259 0.000) 4.737 1.372 ( -3.881 -8.214 0.000) 9.085 1.374 ( 5.084 6.403 0.000) 8.176 1.437 ( -4.426 -1.001 0.000) 4.537 1.463 ( -3.515 5.094 0.000) 6.189 1.582 ( 3.442 0.388 0.000) 3.464 1.628 ( 2.511 5.515 0.000) 6.060 1.680 ( -1.794 1.579 0.000) 2.390 1.716 ( -8.374 -4.366 0.000) 9.444 1.760 ( 3.286 0.965 0.000) 3.425 1.826 ( -2.780 0.331 0.000) 2.799 2.012 ( 4.314 5.283 0.000) 6.820 2.017 ( -0.294 -0.695 0.000) 0.755 2.056 ( 1.872 8.069 0.000) 8.283 2.082 ( 2.323 6.631 0.000) 7.026 2.135 ( -1.909 1.870 0.000) 2.673 2.154 ( -3.213 7.578 0.000) 8.231 2.227 ( 4.412 5.142 0.000) 6.775 2.331 ( -4.673 3.875 0.000) 6.070 2.395 ( 4.444 10.680 0.000) 11.568 2.457 ( -1.403 10.556 0.000) 10.649 2.461 ( -0.090 3.025 0.000) 3.026 2.489 ( -2.566 4.735 0.000) 5.386 2.516 ( 1.737 0.919 0.000) 1.965 2.543 ( -0.445 -4.846 0.000) 4.866 2.676 ( 5.339 11.374 0.000) 12.564 2.725 ( 7.145 14.390 0.000) 16.067 2.787 ( -3.780 5.596 0.000) 6.754 2.887 ( 1.915 -1.467 0.000) 2.412 2.926 ( -6.963 8.439 0.000) 10.940 2.946 ( -1.713 -2.552 0.000) 3.074 2.967 ( 2.934 -5.093 0.000) 5.877 3.009 ( -1.669 -4.275 0.000) 4.590 3.129 ( -0.373 3.423 0.000) 3.443 3.151 ( 4.895 -6.641 0.000) 8.249 3.177 ( -3.841 -0.209 0.000) 3.847 3.287 ( -5.264 -8.473 0.000) 9.975 3.343 ( 0.617 1.757 0.000) 1.862 3.359 ( -0.938 -0.504 0.000) 1.065 3.367 ( 0.657 -1.537 0.000) 1.672 3.398 ( 0.568 2.785 0.000) 2.843 3.411 ( -1.095 0.331 0.000) 1.144 3.414 ( -2.323 -1.116 0.000) 2.578 3.426 ( 0.187 1.370 0.000) 1.383 3.439 ( -0.935 -0.257 0.000) 0.970 3.630 ( 0.076 3.385 0.000) 3.386 3.651 ( -2.199 2.526 0.000) 3.349 3.710 ( 0.994 3.363 0.000) 3.507 3.739 ( -1.620 1.898 0.000) 2.495 3.832 ( 1.649 4.555 0.000) 4.845 3.853 ( -0.520 3.533 0.000) 3.571 3.860 ( 0.963 4.911 0.000) 5.004 3.868 ( 0.065 3.320 0.000) 3.321 6.405 ( -0.263 -5.097 0.000) 5.104 6.453 ( -4.481 -4.035 0.000) 6.030 6.538 ( 0.947 -5.451 0.000) 5.533 6.583 ( -3.015 -5.397 0.000) 6.182 6.973 ( 1.292 -5.903 0.000) 6.043 7.012 ( -2.348 -6.170 0.000) 6.602 7.062 ( 1.343 -6.566 0.000) 6.702 7.100 ( -1.997 -5.787 0.000) 6.122 7.269 ( -0.608 -8.192 0.000) 8.214 7.277 ( -1.437 -9.203 0.000) 9.315 7.311 ( -0.428 -6.888 0.000) 6.901 7.318 ( -1.111 -7.151 0.000) 7.237 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 13.446 0.000) 13.446 1.082 ( 0.000 5.260 0.000) 5.260 1.141 ( 0.000 12.824 0.000) 12.824 1.175 ( 0.000 5.536 0.000) 5.536 1.286 ( 0.000 7.378 0.000) 7.378 1.390 ( 0.000 6.641 0.000) 6.641 1.446 ( 0.000 6.898 0.000) 6.898 1.527 ( 0.000 6.019 0.000) 6.019 1.556 ( 0.000 4.802 0.000) 4.802 1.565 ( 0.000 0.611 0.000) 0.611 1.575 ( 0.000 5.582 0.000) 5.582 1.605 ( 0.000 -1.644 0.000) 1.644 1.645 ( 0.000 6.196 0.000) 6.196 1.715 ( 0.000 4.059 0.000) 4.059 1.761 ( 0.000 -3.324 0.000) 3.324 1.804 ( 0.000 -15.764 0.000) 15.764 1.888 ( 0.000 -10.575 0.000) 10.575 1.897 ( 0.000 11.322 0.000) 11.322 1.976 ( 0.000 20.963 0.000) 20.963 2.002 ( 0.000 -7.369 0.000) 7.369 2.018 ( 0.000 -1.975 0.000) 1.975 2.020 ( 0.000 -0.180 0.000) 0.180 2.085 ( 0.000 3.582 0.000) 3.582 2.168 ( 0.000 3.934 0.000) 3.934 2.258 ( 0.000 5.043 0.000) 5.043 2.258 ( 0.000 2.858 0.000) 2.858 2.396 ( 0.000 -3.569 0.000) 3.569 2.442 ( 0.000 -9.304 0.000) 9.304 2.463 ( 0.000 1.320 0.000) 1.320 2.538 ( 0.000 3.687 0.000) 3.687 2.551 ( 0.000 11.985 0.000) 11.985 2.593 ( 0.000 -4.607 0.000) 4.607 2.692 ( 0.000 -3.393 0.000) 3.393 2.694 ( 0.000 1.902 0.000) 1.902 2.783 ( 0.000 4.245 0.000) 4.245 2.785 ( 0.000 2.277 0.000) 2.277 2.904 ( 0.000 -1.763 0.000) 1.763 2.918 ( 0.000 -4.880 0.000) 4.880 2.923 ( 0.000 0.876 0.000) 0.876 3.020 ( 0.000 0.768 0.000) 0.768 3.274 ( 0.000 -1.363 0.000) 1.363 3.312 ( 0.000 2.371 0.000) 2.371 3.321 ( 0.000 -4.029 0.000) 4.029 3.330 ( 0.000 -4.899 0.000) 4.899 3.339 ( 0.000 -2.813 0.000) 2.813 3.351 ( 0.000 2.334 0.000) 2.334 3.380 ( 0.000 1.325 0.000) 1.325 3.385 ( 0.000 1.683 0.000) 1.683 3.506 ( 0.000 2.943 0.000) 2.943 3.519 ( 0.000 3.202 0.000) 3.202 3.638 ( 0.000 8.636 0.000) 8.636 3.657 ( 0.000 8.020 0.000) 8.020 3.721 ( 0.000 -2.763 0.000) 2.763 3.722 ( 0.000 -0.617 0.000) 0.617 3.742 ( 0.000 9.642 0.000) 9.642 3.803 ( 0.000 8.162 0.000) 8.162 3.921 ( 0.000 12.731 0.000) 12.731 3.964 ( 0.000 9.970 0.000) 9.970 3.987 ( 0.000 10.995 0.000) 10.995 4.010 ( 0.000 9.433 0.000) 9.433 6.362 ( 0.000 -5.670 0.000) 5.670 6.452 ( 0.000 -3.050 0.000) 3.050 6.562 ( 0.000 -7.586 0.000) 7.586 6.568 ( 0.000 -2.369 0.000) 2.369 6.841 ( 0.000 -6.319 0.000) 6.319 6.872 ( 0.000 -7.252 0.000) 7.252 6.964 ( 0.000 -6.744 0.000) 6.744 7.009 ( 0.000 -9.059 0.000) 9.059 7.155 ( 0.000 -9.793 0.000) 9.793 7.179 ( 0.000 -7.318 0.000) 7.318 7.207 ( 0.000 -8.476 0.000) 8.476 7.232 ( 0.000 -8.920 0.000) 8.920 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.902 ( 2.061 11.759 0.000) 11.938 1.109 ( 1.836 2.645 0.000) 3.220 1.118 ( -2.707 14.241 0.000) 14.496 1.183 ( 1.204 6.966 0.000) 7.069 1.211 ( -6.632 7.809 0.000) 10.245 1.318 ( -2.401 7.294 0.000) 7.679 1.405 ( -11.622 -7.225 0.000) 13.685 1.456 ( -4.612 8.593 0.000) 9.752 1.463 ( -6.455 5.603 0.000) 8.548 1.487 ( -2.157 3.826 0.000) 4.392 1.516 ( -1.716 7.883 0.000) 8.067 1.627 ( -1.597 5.214 0.000) 5.453 1.652 ( -0.160 4.451 0.000) 4.454 1.659 ( 0.314 -1.957 0.000) 1.982 1.713 ( 1.251 1.070 0.000) 1.646 1.770 ( -4.194 11.216 0.000) 11.974 1.791 ( -5.627 -6.165 0.000) 8.347 1.866 ( -0.717 -0.100 0.000) 0.724 2.012 ( -0.614 -0.744 0.000) 0.965 2.051 ( -1.851 0.935 0.000) 2.074 2.102 ( 4.845 -8.309 0.000) 9.619 2.137 ( 5.292 8.927 0.000) 10.378 2.158 ( 5.877 -2.242 0.000) 6.290 2.218 ( 0.427 9.397 0.000) 9.407 2.253 ( 3.848 2.140 0.000) 4.403 2.276 ( 5.008 -2.400 0.000) 5.553 2.403 ( 0.338 -1.773 0.000) 1.804 2.494 ( 2.691 3.052 0.000) 4.069 2.501 ( 1.157 -1.639 0.000) 2.007 2.541 ( 1.941 -2.294 0.000) 3.005 2.562 ( -0.695 -5.349 0.000) 5.394 2.568 ( 0.521 6.497 0.000) 6.518 2.666 ( -1.316 1.610 0.000) 2.079 2.722 ( 2.099 -4.219 0.000) 4.712 2.787 ( 0.732 4.301 0.000) 4.363 2.812 ( 3.384 4.607 0.000) 5.716 2.914 ( -0.356 1.124 0.000) 1.179 2.921 ( 1.029 -2.313 0.000) 2.532 2.925 ( 0.449 -3.736 0.000) 3.763 3.007 ( -1.310 0.977 0.000) 1.634 3.238 ( -3.924 -2.738 0.000) 4.785 3.250 ( -3.887 -4.376 0.000) 5.853 3.293 ( -1.627 1.875 0.000) 2.482 3.316 ( -1.122 -5.590 0.000) 5.701 3.329 ( -3.091 1.724 0.000) 3.540 3.353 ( -0.113 -1.904 0.000) 1.907 3.354 ( 0.018 2.737 0.000) 2.737 3.398 ( -1.045 3.039 0.000) 3.214 3.482 ( -0.821 3.875 0.000) 3.961 3.531 ( -0.100 2.979 0.000) 2.981 3.562 ( -4.758 8.598 0.000) 9.827 3.580 ( -5.273 7.951 0.000) 9.541 3.732 ( 1.008 1.044 0.000) 1.451 3.751 ( 2.357 -1.015 0.000) 2.566 3.764 ( 0.827 9.620 0.000) 9.655 3.826 ( 0.853 7.796 0.000) 7.842 3.929 ( 0.689 11.151 0.000) 11.172 3.970 ( 0.371 9.037 0.000) 9.045 3.973 ( -1.018 10.863 0.000) 10.911 3.998 ( -1.087 9.679 0.000) 9.740 6.328 ( -2.402 -5.594 0.000) 6.087 6.446 ( -0.614 -3.569 0.000) 3.621 6.501 ( -5.441 -3.421 0.000) 6.428 6.532 ( -2.744 -7.021 0.000) 7.538 6.840 ( 0.086 -6.355 0.000) 6.356 6.883 ( 0.973 -7.650 0.000) 7.711 6.940 ( -2.139 -7.096 0.000) 7.411 6.990 ( -1.614 -9.274 0.000) 9.414 7.124 ( -2.364 -9.944 0.000) 10.221 7.149 ( -2.248 -7.236 0.000) 7.577 7.183 ( -2.006 -8.767 0.000) 8.994 7.202 ( -2.425 -8.737 0.000) 9.068 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.943 ( 1.693 7.654 0.000) 7.839 1.015 ( -5.434 12.543 0.000) 13.669 1.104 ( -1.830 6.185 0.000) 6.450 1.127 ( -1.148 4.861 0.000) 4.995 1.208 ( -2.524 -0.053 0.000) 2.524 1.246 ( 3.578 5.983 0.000) 6.971 1.275 ( -3.190 8.889 0.000) 9.444 1.316 ( -5.037 6.404 0.000) 8.147 1.393 ( -0.254 10.384 0.000) 10.388 1.430 ( -3.088 5.606 0.000) 6.401 1.528 ( 2.327 3.855 0.000) 4.502 1.586 ( -2.855 3.322 0.000) 4.380 1.620 ( -1.582 5.992 0.000) 6.197 1.628 ( -2.072 1.081 0.000) 2.337 1.734 ( 0.238 0.377 0.000) 0.445 1.739 ( 0.367 2.209 0.000) 2.239 1.765 ( 2.498 4.247 0.000) 4.927 1.827 ( -2.769 2.590 0.000) 3.792 2.002 ( -0.081 -0.959 0.000) 0.962 2.015 ( -1.299 -0.587 0.000) 1.425 2.099 ( -0.782 -2.290 0.000) 2.419 2.116 ( -2.294 -1.466 0.000) 2.722 2.291 ( 4.191 1.124 0.000) 4.339 2.310 ( 3.194 9.708 0.000) 10.220 2.323 ( 2.482 0.203 0.000) 2.490 2.362 ( 0.154 -5.175 0.000) 5.177 2.414 ( 1.271 0.981 0.000) 1.606 2.464 ( -2.514 6.055 0.000) 6.556 2.522 ( 0.148 -3.674 0.000) 3.677 2.535 ( -0.156 -1.007 0.000) 1.019 2.575 ( 1.367 3.570 0.000) 3.822 2.610 ( -1.485 2.089 0.000) 2.563 2.736 ( 8.732 -9.159 0.000) 12.654 2.801 ( 4.360 -5.832 0.000) 7.282 2.818 ( 1.651 2.749 0.000) 3.207 2.885 ( -1.771 -1.637 0.000) 2.412 2.900 ( -0.152 1.113 0.000) 1.123 2.930 ( -1.070 -3.165 0.000) 3.341 2.958 ( 2.129 -3.675 0.000) 4.247 2.978 ( 1.190 2.364 0.000) 2.647 3.138 ( -2.657 -2.329 0.000) 3.533 3.194 ( -0.159 2.177 0.000) 2.183 3.224 ( -6.508 6.453 0.000) 9.165 3.245 ( -3.474 4.376 0.000) 5.587 3.303 ( 0.122 -3.100 0.000) 3.103 3.334 ( -3.054 1.916 0.000) 3.605 3.344 ( -0.336 -1.464 0.000) 1.502 3.347 ( -0.556 1.032 0.000) 1.172 3.473 ( -0.114 3.948 0.000) 3.950 3.489 ( -2.152 5.538 0.000) 5.941 3.510 ( -0.505 4.883 0.000) 4.909 3.518 ( -0.841 3.834 0.000) 3.925 3.756 ( 0.899 5.752 0.000) 5.821 3.768 ( -0.273 9.235 0.000) 9.239 3.802 ( 1.921 2.849 0.000) 3.436 3.828 ( -0.550 6.730 0.000) 6.753 3.943 ( 0.550 9.110 0.000) 9.127 3.955 ( -0.543 9.385 0.000) 9.400 3.972 ( -0.201 8.101 0.000) 8.103 3.973 ( -0.761 9.457 0.000) 9.488 6.301 ( 0.716 -5.421 0.000) 5.468 6.371 ( -5.479 -4.491 0.000) 7.084 6.438 ( 0.302 -4.689 0.000) 4.699 6.469 ( -2.542 -6.212 0.000) 6.712 6.848 ( 0.794 -7.139 0.000) 7.183 6.884 ( -2.549 -7.500 0.000) 7.921 6.911 ( 1.548 -8.698 0.000) 8.834 6.949 ( -1.953 -9.470 0.000) 9.669 7.085 ( -0.566 -8.922 0.000) 8.940 7.103 ( -1.832 -7.330 0.000) 7.555 7.144 ( -0.990 -9.362 0.000) 9.414 7.152 ( -1.652 -8.945 0.000) 9.097 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.000 11.134 0.000) 11.134 1.181 ( 0.000 4.340 0.000) 4.340 1.260 ( 0.000 3.826 0.000) 3.826 1.324 ( 0.000 5.807 0.000) 5.807 1.436 ( 0.000 1.491 0.000) 1.491 1.457 ( 0.000 6.331 0.000) 6.331 1.458 ( 0.000 -6.858 0.000) 6.858 1.503 ( 0.000 -13.386 0.000) 13.386 1.528 ( 0.000 2.968 0.000) 2.968 1.561 ( 0.000 -3.837 0.000) 3.837 1.621 ( 0.000 5.908 0.000) 5.908 1.658 ( 0.000 5.131 0.000) 5.131 1.684 ( 0.000 -7.741 0.000) 7.741 1.731 ( 0.000 7.072 0.000) 7.072 1.766 ( 0.000 4.304 0.000) 4.304 1.823 ( 0.000 4.954 0.000) 4.954 1.823 ( 0.000 6.100 0.000) 6.100 1.847 ( 0.000 -6.067 0.000) 6.067 2.013 ( 0.000 2.146 0.000) 2.146 2.040 ( 0.000 1.821 0.000) 1.821 2.086 ( 0.000 6.013 0.000) 6.013 2.195 ( 0.000 0.013 0.000) 0.013 2.205 ( 0.000 7.081 0.000) 7.081 2.268 ( 0.000 -7.930 0.000) 7.930 2.287 ( 0.000 2.385 0.000) 2.385 2.334 ( 0.000 2.191 0.000) 2.191 2.340 ( 0.000 2.258 0.000) 2.258 2.377 ( 0.000 8.327 0.000) 8.327 2.443 ( 0.000 -8.557 0.000) 8.557 2.513 ( 0.000 7.869 0.000) 7.869 2.529 ( 0.000 -4.609 0.000) 4.609 2.610 ( 0.000 -5.360 0.000) 5.360 2.664 ( 0.000 -3.639 0.000) 3.639 2.683 ( 0.000 0.336 0.000) 0.336 2.762 ( 0.000 -2.083 0.000) 2.083 2.820 ( 0.000 -3.692 0.000) 3.692 2.896 ( 0.000 8.509 0.000) 8.509 2.932 ( 0.000 4.417 0.000) 4.417 2.987 ( 0.000 4.691 0.000) 4.691 2.988 ( 0.000 -3.646 0.000) 3.646 3.206 ( 0.000 -6.785 0.000) 6.785 3.212 ( 0.000 -6.313 0.000) 6.313 3.289 ( 0.000 -3.115 0.000) 3.115 3.303 ( 0.000 -1.985 0.000) 1.985 3.305 ( 0.000 2.648 0.000) 2.648 3.317 ( 0.000 -3.030 0.000) 3.030 3.437 ( 0.000 2.258 0.000) 2.258 3.439 ( 0.000 2.498 0.000) 2.498 3.555 ( 0.000 0.501 0.000) 0.501 3.569 ( 0.000 2.809 0.000) 2.809 3.656 ( 0.000 -3.898 0.000) 3.898 3.700 ( 0.000 -1.440 0.000) 1.440 3.773 ( 0.000 4.999 0.000) 4.999 3.781 ( 0.000 4.642 0.000) 4.642 3.915 ( 0.000 6.523 0.000) 6.523 3.934 ( 0.000 5.026 0.000) 5.026 4.222 ( 0.000 15.262 0.000) 15.262 4.231 ( 0.000 16.451 0.000) 16.451 4.257 ( 0.000 14.638 0.000) 14.638 4.264 ( 0.000 14.823 0.000) 14.823 6.297 ( 0.000 -0.861 0.000) 0.861 6.400 ( 0.000 -7.906 0.000) 7.906 6.404 ( 0.000 -1.727 0.000) 1.727 6.503 ( 0.000 -5.014 0.000) 5.014 6.728 ( 0.000 -4.415 0.000) 4.415 6.764 ( 0.000 -3.927 0.000) 3.927 6.805 ( 0.000 -11.133 0.000) 11.133 6.814 ( 0.000 -8.819 0.000) 8.819 6.987 ( 0.000 -6.715 0.000) 6.715 7.047 ( 0.000 -6.679 0.000) 6.679 7.053 ( 0.000 -5.301 0.000) 5.301 7.054 ( 0.000 -8.445 0.000) 8.445 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.105 ( -1.067 8.717 0.000) 8.782 1.199 ( 2.893 6.237 0.000) 6.875 1.263 ( -3.563 -0.048 0.000) 3.563 1.292 ( -2.717 4.226 0.000) 5.024 1.321 ( -0.678 3.247 0.000) 3.317 1.382 ( -4.902 9.188 0.000) 10.414 1.455 ( 0.891 0.293 0.000) 0.937 1.506 ( -3.178 5.082 0.000) 5.993 1.522 ( -0.595 -3.411 0.000) 3.463 1.578 ( -2.444 6.815 0.000) 7.239 1.634 ( 0.880 -4.199 0.000) 4.290 1.676 ( 0.042 5.553 0.000) 5.553 1.703 ( -0.393 0.889 0.000) 0.973 1.734 ( 2.715 2.573 0.000) 3.740 1.772 ( -1.508 5.246 0.000) 5.458 1.806 ( 0.351 7.866 0.000) 7.873 1.876 ( 5.343 0.768 0.000) 5.398 1.960 ( 6.181 -5.997 0.000) 8.612 1.992 ( -6.561 9.946 0.000) 11.915 1.992 ( -0.934 1.326 0.000) 1.622 2.076 ( 3.298 -0.995 0.000) 3.445 2.083 ( -5.026 2.511 0.000) 5.618 2.202 ( -5.552 2.187 0.000) 5.967 2.233 ( -0.541 -4.281 0.000) 4.315 2.234 ( -0.426 -2.737 0.000) 2.770 2.370 ( 2.122 -2.246 0.000) 3.090 2.379 ( 0.540 -7.764 0.000) 7.782 2.414 ( 2.102 4.780 0.000) 5.222 2.418 ( 1.168 -4.161 0.000) 4.321 2.553 ( 1.157 -3.158 0.000) 3.364 2.569 ( 0.856 5.846 0.000) 5.909 2.606 ( -2.904 -0.704 0.000) 2.988 2.614 ( 0.586 -5.622 0.000) 5.652 2.651 ( -1.038 -3.519 0.000) 3.669 2.813 ( -0.586 -2.093 0.000) 2.174 2.839 ( 3.466 -2.184 0.000) 4.096 2.926 ( -0.465 3.244 0.000) 3.277 2.929 ( 0.391 3.448 0.000) 3.470 2.963 ( -1.663 -3.226 0.000) 3.630 2.975 ( -0.946 4.256 0.000) 4.360 3.147 ( -2.799 -3.271 0.000) 4.305 3.170 ( -1.244 -4.494 0.000) 4.663 3.276 ( -2.092 -2.192 0.000) 3.030 3.300 ( -1.579 -2.382 0.000) 2.858 3.309 ( 1.000 1.834 0.000) 2.088 3.322 ( 0.992 -0.059 0.000) 0.993 3.425 ( -0.481 2.938 0.000) 2.978 3.455 ( 0.490 1.720 0.000) 1.788 3.551 ( -0.261 2.720 0.000) 2.732 3.572 ( 0.123 1.486 0.000) 1.491 3.709 ( 4.130 -3.317 0.000) 5.297 3.713 ( -4.730 6.342 0.000) 7.912 3.724 ( -4.760 6.292 0.000) 7.890 3.726 ( 2.566 -1.543 0.000) 2.995 3.909 ( -0.844 4.276 0.000) 4.359 3.930 ( -0.779 3.322 0.000) 3.413 4.223 ( 0.074 15.796 0.000) 15.796 4.230 ( -0.016 16.266 0.000) 16.266 4.250 ( -0.602 14.902 0.000) 14.914 4.259 ( -0.494 15.401 0.000) 15.409 6.248 ( -3.477 -2.286 0.000) 4.162 6.367 ( -2.566 -8.269 0.000) 8.658 6.389 ( -1.582 -2.379 0.000) 2.857 6.428 ( -6.317 -5.337 0.000) 8.269 6.727 ( -0.304 -4.598 0.000) 4.608 6.751 ( -0.866 -5.396 0.000) 5.465 6.753 ( -3.234 -11.084 0.000) 11.546 6.815 ( -0.823 -8.449 0.000) 8.489 6.960 ( -1.715 -6.271 0.000) 6.501 7.019 ( -2.032 -6.233 0.000) 6.556 7.033 ( -1.901 -5.348 0.000) 5.676 7.037 ( -1.569 -7.479 0.000) 7.642 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.117 ( 2.512 8.495 0.000) 8.859 1.203 ( -4.961 6.329 0.000) 8.041 1.228 ( 2.442 9.165 0.000) 9.485 1.287 ( 3.706 5.490 0.000) 6.623 1.304 ( -2.636 9.572 0.000) 9.929 1.354 ( 2.900 5.254 0.000) 6.002 1.383 ( -6.654 9.869 0.000) 11.903 1.439 ( -3.386 0.594 0.000) 3.438 1.525 ( 0.920 -0.910 0.000) 1.294 1.545 ( -0.627 4.839 0.000) 4.879 1.649 ( -1.557 11.615 0.000) 11.719 1.651 ( -0.059 4.982 0.000) 4.982 1.672 ( -0.334 2.708 0.000) 2.729 1.708 ( -2.759 0.754 0.000) 2.860 1.783 ( 1.866 6.160 0.000) 6.436 1.817 ( -0.923 8.408 0.000) 8.458 1.922 ( 0.802 6.416 0.000) 6.466 1.950 ( -0.171 3.490 0.000) 3.494 1.978 ( 0.625 1.893 0.000) 1.994 2.009 ( -2.096 0.536 0.000) 2.163 2.037 ( 1.617 -2.615 0.000) 3.074 2.090 ( -4.189 -0.312 0.000) 4.201 2.155 ( 2.968 -7.689 0.000) 8.242 2.207 ( -1.868 -6.581 0.000) 6.841 2.316 ( 6.155 -5.521 0.000) 8.268 2.384 ( 1.900 -8.054 0.000) 8.275 2.403 ( -0.205 -3.031 0.000) 3.038 2.416 ( -2.024 -2.018 0.000) 2.858 2.501 ( 4.417 -4.426 0.000) 6.253 2.532 ( -0.284 0.949 0.000) 0.990 2.571 ( 1.550 -3.415 0.000) 3.750 2.606 ( 0.250 0.724 0.000) 0.766 2.621 ( -0.982 -2.175 0.000) 2.386 2.670 ( 4.954 -6.943 0.000) 8.529 2.709 ( -8.395 -10.400 0.000) 13.366 2.824 ( -7.643 -5.914 0.000) 9.664 2.912 ( 2.370 1.075 0.000) 2.603 2.919 ( -0.078 0.361 0.000) 0.370 2.930 ( -1.285 -2.561 0.000) 2.866 2.951 ( -1.330 3.132 0.000) 3.403 3.173 ( 2.785 -1.115 0.000) 3.000 3.200 ( 3.356 2.562 0.000) 4.222 3.226 ( -2.391 -2.466 0.000) 3.435 3.258 ( -2.116 -0.709 0.000) 2.232 3.350 ( 2.593 2.193 0.000) 3.396 3.357 ( 3.434 5.619 0.000) 6.585 3.406 ( -1.716 3.688 0.000) 4.067 3.439 ( -2.599 3.498 0.000) 4.358 3.553 ( 0.872 4.249 0.000) 4.337 3.573 ( 0.272 2.455 0.000) 2.470 3.608 ( -3.968 6.296 0.000) 7.442 3.613 ( -4.484 6.289 0.000) 7.724 3.798 ( 3.851 -0.770 0.000) 3.927 3.808 ( 4.444 -1.714 0.000) 4.763 3.871 ( -2.685 1.423 0.000) 3.039 3.890 ( -2.952 0.532 0.000) 3.000 4.224 ( 0.167 16.546 0.000) 16.547 4.233 ( 0.376 16.015 0.000) 16.019 4.234 ( -0.728 15.782 0.000) 15.799 4.245 ( -0.664 16.146 0.000) 16.159 6.200 ( 0.136 -4.535 0.000) 4.537 6.272 ( -6.037 -5.654 0.000) 8.271 6.329 ( -1.076 -8.248 0.000) 8.318 6.343 ( -2.031 -5.640 0.000) 5.994 6.697 ( -1.413 -9.190 0.000) 9.298 6.700 ( -1.441 -6.355 0.000) 6.516 6.755 ( 1.036 -6.672 0.000) 6.752 6.786 ( -1.634 -7.446 0.000) 7.623 6.945 ( 0.579 -5.482 0.000) 5.513 6.978 ( -1.968 -6.189 0.000) 6.495 6.990 ( -1.060 -5.110 0.000) 5.219 6.999 ( -1.526 -6.316 0.000) 6.497 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.000 0.425 0.000) 0.425 1.265 ( 0.000 -1.883 0.000) 1.883 1.335 ( 0.000 3.195 0.000) 3.195 1.349 ( 0.000 4.401 0.000) 4.401 1.387 ( 0.000 1.548 0.000) 1.548 1.403 ( 0.000 0.073 0.000) 0.073 1.414 ( 0.000 -1.485 0.000) 1.485 1.451 ( 0.000 -6.367 0.000) 6.367 1.566 ( 0.000 3.071 0.000) 3.071 1.578 ( 0.000 1.625 0.000) 1.625 1.588 ( 0.000 -1.661 0.000) 1.661 1.654 ( 0.000 -7.124 0.000) 7.124 1.744 ( 0.000 3.287 0.000) 3.287 1.766 ( 0.000 4.881 0.000) 4.881 1.814 ( 0.000 3.804 0.000) 3.804 1.898 ( 0.000 3.021 0.000) 3.021 1.915 ( 0.000 0.547 0.000) 0.547 1.918 ( 0.000 3.521 0.000) 3.521 2.088 ( 0.000 2.987 0.000) 2.987 2.090 ( 0.000 -0.538 0.000) 0.538 2.096 ( 0.000 3.940 0.000) 3.940 2.174 ( 0.000 0.357 0.000) 0.357 2.186 ( 0.000 -7.190 0.000) 7.190 2.231 ( 0.000 2.432 0.000) 2.432 2.256 ( 0.000 -0.387 0.000) 0.387 2.275 ( 0.000 -7.472 0.000) 7.472 2.344 ( 0.000 -1.033 0.000) 1.033 2.405 ( 0.000 -6.557 0.000) 6.557 2.480 ( 0.000 8.141 0.000) 8.141 2.543 ( 0.000 -0.118 0.000) 0.118 2.562 ( 0.000 8.924 0.000) 8.924 2.587 ( 0.000 -3.656 0.000) 3.656 2.613 ( 0.000 -5.428 0.000) 5.428 2.668 ( 0.000 0.969 0.000) 0.969 2.753 ( 0.000 2.463 0.000) 2.463 2.788 ( 0.000 -0.477 0.000) 0.477 2.950 ( 0.000 1.194 0.000) 1.194 3.007 ( 0.000 -2.002 0.000) 2.002 3.032 ( 0.000 4.526 0.000) 4.526 3.063 ( 0.000 1.946 0.000) 1.946 3.105 ( 0.000 -2.757 0.000) 2.757 3.117 ( 0.000 -0.803 0.000) 0.803 3.241 ( 0.000 0.994 0.000) 0.994 3.257 ( 0.000 -2.234 0.000) 2.234 3.259 ( 0.000 -2.007 0.000) 2.007 3.317 ( 0.000 -2.558 0.000) 2.558 3.467 ( 0.000 0.840 0.000) 0.840 3.469 ( 0.000 0.643 0.000) 0.643 3.553 ( 0.000 -0.173 0.000) 0.173 3.572 ( 0.000 -2.418 0.000) 2.418 3.628 ( 0.000 1.971 0.000) 1.971 3.668 ( 0.000 -1.849 0.000) 1.849 3.838 ( 0.000 1.725 0.000) 1.725 3.841 ( 0.000 1.438 0.000) 1.438 3.996 ( 0.000 2.010 0.000) 2.010 3.999 ( 0.000 1.632 0.000) 1.632 4.469 ( 0.000 7.784 0.000) 7.784 4.478 ( 0.000 7.024 0.000) 7.024 4.489 ( 0.000 7.362 0.000) 7.362 4.498 ( 0.000 6.777 0.000) 6.777 6.302 ( 0.000 -0.877 0.000) 0.877 6.327 ( 0.000 3.529 0.000) 3.529 6.372 ( 0.000 -6.899 0.000) 6.899 6.384 ( 0.000 -1.063 0.000) 1.063 6.618 ( 0.000 -5.854 0.000) 5.854 6.642 ( 0.000 -7.104 0.000) 7.104 6.687 ( 0.000 -0.086 0.000) 0.086 6.708 ( 0.000 -1.983 0.000) 1.983 6.904 ( 0.000 -1.584 0.000) 1.584 6.928 ( 0.000 -3.984 0.000) 3.984 6.968 ( 0.000 -1.572 0.000) 1.572 6.977 ( 0.000 -2.320 0.000) 2.320 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.228 ( 1.260 5.231 0.000) 5.381 1.313 ( 3.826 3.851 0.000) 5.428 1.352 ( -2.598 2.532 0.000) 3.628 1.362 ( 1.603 4.623 0.000) 4.893 1.382 ( 2.283 3.389 0.000) 4.086 1.403 ( -1.103 -2.900 0.000) 3.103 1.432 ( 3.735 -1.718 0.000) 4.111 1.506 ( 3.465 -6.979 0.000) 7.792 1.530 ( -2.705 5.266 0.000) 5.920 1.578 ( -0.706 0.543 0.000) 0.891 1.634 ( 4.833 -2.907 0.000) 5.640 1.701 ( 4.482 -8.669 0.000) 9.759 1.734 ( -0.545 7.075 0.000) 7.096 1.795 ( 1.077 5.323 0.000) 5.431 1.821 ( 1.009 0.975 0.000) 1.403 1.896 ( -1.005 -0.431 0.000) 1.093 1.907 ( 1.027 4.932 0.000) 5.038 1.966 ( 2.396 2.667 0.000) 3.585 2.056 ( -3.696 -0.056 0.000) 3.696 2.061 ( -0.298 2.655 0.000) 2.672 2.105 ( 0.301 -1.889 0.000) 1.913 2.106 ( -5.650 -3.816 0.000) 6.818 2.164 ( -1.288 2.674 0.000) 2.968 2.223 ( -3.027 3.624 0.000) 4.722 2.252 ( -1.041 1.053 0.000) 1.481 2.266 ( 0.841 -2.639 0.000) 2.770 2.351 ( 0.726 -2.667 0.000) 2.764 2.402 ( -4.887 5.969 0.000) 7.714 2.436 ( 1.808 -7.427 0.000) 7.644 2.487 ( -3.569 3.260 0.000) 4.834 2.539 ( -0.008 -0.349 0.000) 0.349 2.543 ( -4.951 -2.796 0.000) 5.686 2.579 ( -0.529 -3.433 0.000) 3.473 2.629 ( -3.836 -3.911 0.000) 5.478 2.750 ( -3.843 1.245 0.000) 4.039 2.831 ( 1.358 -3.148 0.000) 3.428 2.892 ( -5.298 -2.012 0.000) 5.667 2.910 ( -2.403 -2.638 0.000) 3.569 3.009 ( -1.947 4.003 0.000) 4.452 3.042 ( -1.859 1.379 0.000) 2.315 3.131 ( 2.481 2.312 0.000) 3.391 3.183 ( 2.961 0.272 0.000) 2.974 3.235 ( -1.479 -0.989 0.000) 1.779 3.254 ( -0.780 -2.234 0.000) 2.366 3.303 ( 4.826 2.237 0.000) 5.319 3.354 ( 2.945 -0.476 0.000) 2.983 3.463 ( -0.250 1.063 0.000) 1.092 3.471 ( 0.051 0.177 0.000) 0.184 3.581 ( 2.244 1.312 0.000) 2.599 3.614 ( 2.212 1.345 0.000) 2.589 3.638 ( 2.419 -2.105 0.000) 3.206 3.681 ( 1.672 -2.874 0.000) 3.325 3.804 ( -2.976 2.676 0.000) 4.002 3.810 ( -2.893 2.138 0.000) 3.597 3.958 ( -3.268 1.269 0.000) 3.506 3.966 ( -3.092 0.515 0.000) 3.134 4.475 ( 0.496 7.798 0.000) 7.814 4.480 ( 0.187 7.322 0.000) 7.324 4.488 ( -0.050 7.651 0.000) 7.651 4.499 ( 0.058 6.907 0.000) 6.907 6.247 ( -5.800 2.449 0.000) 6.296 6.252 ( -4.004 -2.128 0.000) 4.534 6.301 ( -5.920 -6.195 0.000) 8.569 6.329 ( -5.156 -4.466 0.000) 6.821 6.599 ( -0.503 -2.434 0.000) 2.486 6.656 ( 0.348 -6.785 0.000) 6.794 6.674 ( -1.042 -0.887 0.000) 1.368 6.683 ( -1.897 -1.788 0.000) 2.607 6.888 ( -1.000 -0.905 0.000) 1.349 6.922 ( -0.758 -4.068 0.000) 4.138 6.943 ( -1.923 -1.402 0.000) 2.379 6.956 ( -1.804 -2.470 0.000) 3.059 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.260 ( 1.439 6.544 0.000) 6.701 1.297 ( -2.195 4.118 0.000) 4.666 1.363 ( 0.729 -2.515 0.000) 2.619 1.378 ( -0.968 -4.098 0.000) 4.210 1.410 ( 1.593 4.965 0.000) 5.214 1.454 ( 5.446 8.051 0.000) 9.720 1.463 ( -3.160 6.916 0.000) 7.604 1.541 ( -2.771 0.937 0.000) 2.925 1.582 ( 8.655 6.986 0.000) 11.122 1.594 ( 5.998 -0.762 0.000) 6.046 1.700 ( -3.355 8.406 0.000) 9.051 1.763 ( 5.747 -5.659 0.000) 8.065 1.774 ( -4.906 9.540 0.000) 10.728 1.823 ( 5.666 -3.912 0.000) 6.886 1.847 ( 1.359 4.492 0.000) 4.693 1.864 ( -4.029 -4.354 0.000) 5.932 1.897 ( -1.640 1.877 0.000) 2.492 1.947 ( -3.606 -1.791 0.000) 4.027 1.977 ( -4.218 -4.061 0.000) 5.856 1.989 ( -1.341 -2.506 0.000) 2.842 2.059 ( 2.239 1.353 0.000) 2.616 2.134 ( -3.979 3.387 0.000) 5.225 2.146 ( 0.791 -0.143 0.000) 0.803 2.193 ( -3.361 2.166 0.000) 3.998 2.206 ( 7.583 2.700 0.000) 8.049 2.316 ( 2.948 2.920 0.000) 4.149 2.340 ( -2.085 1.685 0.000) 2.681 2.385 ( 3.008 -7.369 0.000) 7.959 2.399 ( -6.466 1.372 0.000) 6.610 2.461 ( 0.625 -7.326 0.000) 7.353 2.467 ( -1.177 -7.824 0.000) 7.912 2.506 ( -6.526 -7.108 0.000) 9.649 2.566 ( 2.825 -1.875 0.000) 3.391 2.580 ( 1.261 -2.423 0.000) 2.731 2.632 ( -4.560 0.797 0.000) 4.629 2.693 ( -8.005 -5.813 0.000) 9.893 2.904 ( 2.317 0.953 0.000) 2.505 2.931 ( 2.472 -0.965 0.000) 2.654 2.957 ( -2.631 2.635 0.000) 3.723 2.990 ( -2.753 0.053 0.000) 2.754 3.175 ( 1.436 2.180 0.000) 2.611 3.203 ( -1.377 0.638 0.000) 1.518 3.219 ( 0.784 -1.248 0.000) 1.474 3.234 ( -0.821 -1.745 0.000) 1.928 3.408 ( 3.866 2.464 0.000) 4.584 3.425 ( 2.998 1.016 0.000) 3.166 3.453 ( -0.854 1.310 0.000) 1.564 3.466 ( -0.816 0.030 0.000) 0.817 3.635 ( 3.111 4.198 0.000) 5.225 3.646 ( 2.375 4.387 0.000) 4.988 3.721 ( -4.328 4.263 0.000) 6.075 3.725 ( -4.529 4.039 0.000) 6.068 3.746 ( 5.973 -3.617 0.000) 6.983 3.756 ( 4.964 -3.426 0.000) 6.031 3.866 ( -5.037 -1.078 0.000) 5.151 3.873 ( -5.306 -1.671 0.000) 5.563 4.484 ( 0.135 7.948 0.000) 7.949 4.486 ( -0.100 8.103 0.000) 8.104 4.488 ( 0.585 7.679 0.000) 7.701 4.497 ( -0.260 7.296 0.000) 7.300 6.144 ( -2.481 -0.367 0.000) 2.508 6.168 ( -4.229 -3.631 0.000) 5.574 6.180 ( -2.128 -5.165 0.000) 5.586 6.210 ( -4.426 -6.642 0.000) 7.981 6.604 ( 0.846 -0.294 0.000) 0.896 6.635 ( -1.983 -0.611 0.000) 2.075 6.657 ( -0.101 -5.137 0.000) 5.138 6.659 ( -0.449 -3.001 0.000) 3.035 6.878 ( 0.278 -1.065 0.000) 1.101 6.901 ( -1.710 -1.510 0.000) 2.281 6.904 ( -0.524 -3.369 0.000) 3.409 6.914 ( -1.582 -2.546 0.000) 2.997 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 0.000 15.625) 15.625 0.305 ( 0.000 0.000 16.652) 16.652 0.556 ( 0.000 0.000 -10.932) 10.932 0.583 ( 0.000 0.000 29.082) 29.082 0.605 ( 0.000 0.000 -16.267) 16.267 1.003 ( 0.000 0.000 8.298) 8.298 1.086 ( 0.000 0.000 -21.105) 21.105 1.146 ( 0.000 0.000 -6.893) 6.893 1.166 ( 0.000 0.000 14.135) 14.135 1.398 ( 0.000 0.000 -10.327) 10.327 1.413 ( 0.000 0.000 1.341) 1.341 1.448 ( 0.000 0.000 -5.315) 5.315 1.466 ( 0.000 0.000 3.675) 3.675 1.532 ( 0.000 0.000 -1.378) 1.378 1.532 ( 0.000 0.000 -0.479) 0.479 1.564 ( 0.000 0.000 -6.106) 6.106 1.765 ( 0.000 0.000 1.155) 1.155 1.788 ( 0.000 0.000 -1.918) 1.918 1.830 ( 0.000 0.000 7.608) 7.608 1.942 ( 0.000 0.000 -4.437) 4.437 1.979 ( 0.000 0.000 2.953) 2.953 2.050 ( 0.000 0.000 -2.760) 2.760 2.083 ( 0.000 0.000 0.193) 0.193 2.087 ( 0.000 0.000 -0.169) 0.169 2.160 ( 0.000 0.000 13.638) 13.638 2.274 ( 0.000 0.000 2.245) 2.245 2.310 ( 0.000 0.000 10.238) 10.238 2.376 ( 0.000 0.000 0.386) 0.386 2.388 ( 0.000 0.000 -9.430) 9.430 2.536 ( 0.000 0.000 -5.222) 5.222 2.588 ( 0.000 0.000 -1.379) 1.379 2.589 ( 0.000 0.000 -0.820) 0.820 2.702 ( 0.000 0.000 0.900) 0.900 2.718 ( 0.000 0.000 -0.691) 0.691 2.860 ( 0.000 0.000 0.142) 0.142 2.864 ( 0.000 0.000 -0.278) 0.278 2.899 ( 0.000 0.000 -0.341) 0.341 2.904 ( 0.000 0.000 -1.590) 1.590 3.122 ( 0.000 0.000 0.750) 0.750 3.137 ( 0.000 0.000 0.134) 0.134 3.138 ( 0.000 0.000 -0.881) 0.881 3.142 ( 0.000 0.000 -0.296) 0.296 3.214 ( 0.000 0.000 0.804) 0.804 3.237 ( 0.000 0.000 -1.607) 1.607 3.273 ( 0.000 0.000 2.740) 2.740 3.288 ( 0.000 0.000 0.612) 0.612 3.352 ( 0.000 0.000 1.254) 1.254 3.376 ( 0.000 0.000 -1.139) 1.139 3.422 ( 0.000 0.000 0.364) 0.364 3.450 ( 0.000 0.000 -1.548) 1.548 3.474 ( 0.000 0.000 -0.061) 0.061 3.483 ( 0.000 0.000 -0.069) 0.069 3.591 ( 0.000 0.000 1.202) 1.202 3.605 ( 0.000 0.000 -0.532) 0.532 3.736 ( 0.000 0.000 0.849) 0.849 3.756 ( 0.000 0.000 -0.999) 0.999 3.791 ( 0.000 0.000 3.505) 3.505 3.794 ( 0.000 0.000 0.543) 0.543 3.804 ( 0.000 0.000 -0.512) 0.512 3.857 ( 0.000 0.000 -3.126) 3.126 6.641 ( 0.000 0.000 3.319) 3.319 6.709 ( 0.000 0.000 -3.507) 3.507 6.721 ( 0.000 0.000 2.109) 2.109 6.762 ( 0.000 0.000 -1.903) 1.903 7.110 ( 0.000 0.000 3.227) 3.227 7.181 ( 0.000 0.000 -4.132) 4.132 7.290 ( 0.000 0.000 1.107) 1.107 7.300 ( 0.000 0.000 -0.189) 0.189 7.375 ( 0.000 0.000 0.403) 0.403 7.384 ( 0.000 0.000 -0.510) 0.510 7.415 ( 0.000 0.000 0.221) 0.221 7.418 ( 0.000 0.000 -0.115) 0.115 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.411 ( 9.785 0.000 9.450) 13.603 0.496 ( 13.503 0.000 9.862) 16.721 0.616 ( 4.280 0.000 -11.802) 12.554 0.711 ( 8.039 0.000 -12.877) 15.181 0.826 ( 18.632 0.000 20.948) 28.035 0.987 ( 1.767 0.000 6.312) 6.555 1.117 ( -4.466 0.000 -4.175) 6.114 1.196 ( 2.365 0.000 12.077) 12.306 1.255 ( 9.096 0.000 -16.140) 18.526 1.295 ( -4.432 0.000 2.119) 4.913 1.391 ( -1.250 0.000 -8.344) 8.437 1.394 ( 0.158 0.000 -8.277) 8.278 1.487 ( -0.290 0.000 3.643) 3.655 1.543 ( 1.359 0.000 0.349) 1.403 1.566 ( 2.652 0.000 -2.810) 3.864 1.612 ( 1.364 0.000 -6.508) 6.649 1.756 ( -0.607 0.000 4.407) 4.449 1.823 ( 0.006 0.000 7.482) 7.482 1.830 ( 2.532 0.000 -3.288) 4.150 1.935 ( -0.591 0.000 -4.569) 4.608 1.977 ( -1.413 0.000 3.025) 3.338 2.002 ( -5.051 0.000 0.102) 5.052 2.054 ( -2.246 0.000 1.020) 2.467 2.074 ( -0.703 0.000 -1.040) 1.255 2.117 ( -2.332 0.000 7.168) 7.538 2.216 ( -4.400 0.000 2.588) 5.104 2.323 ( -3.417 0.000 -4.506) 5.655 2.355 ( 1.990 0.000 9.154) 9.368 2.408 ( -1.355 0.000 -6.429) 6.570 2.465 ( -7.900 0.000 -0.459) 7.914 2.481 ( -13.332 0.000 2.031) 13.486 2.520 ( -12.297 0.000 -1.818) 12.431 2.545 ( -2.572 0.000 -1.111) 2.802 2.569 ( 0.575 0.000 -3.035) 3.089 2.805 ( -6.479 0.000 2.600) 6.981 2.846 ( -4.407 0.000 -2.058) 4.864 2.991 ( 5.744 0.000 0.551) 5.770 3.003 ( 6.279 0.000 -0.633) 6.310 3.077 ( -1.722 0.000 1.911) 2.573 3.121 ( -0.117 0.000 0.568) 0.580 3.123 ( 0.020 0.000 -2.794) 2.794 3.131 ( -0.690 0.000 -0.436) 0.817 3.215 ( -3.524 0.000 2.964) 4.605 3.263 ( -2.159 0.000 -1.782) 2.799 3.305 ( 2.425 0.000 1.528) 2.866 3.336 ( 3.800 0.000 -2.122) 4.353 3.404 ( 4.769 0.000 0.705) 4.821 3.419 ( 4.086 0.000 -0.755) 4.155 3.435 ( 1.481 0.000 2.371) 2.796 3.442 ( 1.306 0.000 1.253) 1.810 3.480 ( 0.615 0.000 -0.818) 1.024 3.499 ( 2.313 0.000 -2.608) 3.486 3.598 ( -0.140 0.000 1.055) 1.065 3.614 ( 0.190 0.000 -0.561) 0.592 3.728 ( -0.533 0.000 0.873) 1.023 3.739 ( -0.238 0.000 -0.017) 0.239 3.763 ( -2.839 0.000 0.505) 2.884 3.773 ( -2.910 0.000 -0.469) 2.947 3.792 ( -0.787 0.000 2.135) 2.276 3.835 ( -1.937 0.000 -2.174) 2.911 6.610 ( -2.360 0.000 2.631) 3.535 6.667 ( -2.616 0.000 -3.298) 4.210 6.748 ( -2.004 0.000 -0.211) 2.015 6.756 ( -0.837 0.000 -1.227) 1.485 7.106 ( -0.473 0.000 2.566) 2.609 7.166 ( -1.122 0.000 -3.366) 3.548 7.272 ( -1.422 0.000 0.844) 1.654 7.282 ( -1.759 0.000 -0.203) 1.770 7.382 ( 0.593 0.000 0.428) 0.731 7.391 ( 0.601 0.000 -0.513) 0.790 7.416 ( 0.015 0.000 0.114) 0.115 7.417 ( -0.080 0.000 -0.031) 0.085 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.653 ( 11.494 0.000 2.038) 11.673 0.734 ( 6.354 0.000 -5.963) 8.714 0.767 ( 9.818 0.000 3.896) 10.563 0.851 ( 2.620 0.000 -4.675) 5.359 0.926 ( -8.128 0.000 -0.388) 8.137 0.954 ( -8.973 0.000 -2.596) 9.341 1.232 ( 15.034 0.000 11.926) 19.190 1.249 ( 2.628 0.000 4.217) 4.969 1.328 ( -4.244 0.000 -3.849) 5.729 1.328 ( 11.032 0.000 9.218) 14.376 1.442 ( -3.539 0.000 7.631) 8.412 1.466 ( 3.957 0.000 -9.235) 10.047 1.521 ( 9.389 0.000 -8.366) 12.575 1.588 ( 2.410 0.000 1.419) 2.797 1.604 ( -1.454 0.000 -7.986) 8.117 1.613 ( 0.700 0.000 -0.909) 1.147 1.742 ( -1.485 0.000 0.818) 1.695 1.832 ( -4.685 0.000 5.454) 7.190 1.848 ( -3.459 0.000 -5.650) 6.625 1.864 ( 3.389 0.000 1.758) 3.818 1.882 ( -8.267 0.000 0.132) 8.268 1.915 ( -1.450 0.000 -3.415) 3.710 2.032 ( 2.155 0.000 3.626) 4.218 2.081 ( -1.325 0.000 0.016) 1.325 2.095 ( 3.454 0.000 -2.875) 4.494 2.113 ( -3.031 0.000 -3.644) 4.740 2.204 ( -11.176 0.000 3.590) 11.738 2.250 ( -1.566 0.000 4.734) 4.987 2.265 ( -10.490 0.000 -2.676) 10.826 2.297 ( -5.507 0.000 3.882) 6.738 2.365 ( -0.641 0.000 -3.206) 3.269 2.379 ( -1.067 0.000 -4.404) 4.531 2.524 ( 1.726 0.000 4.024) 4.379 2.579 ( -1.434 0.000 0.437) 1.499 2.705 ( -1.113 0.000 2.687) 2.908 2.751 ( -3.982 0.000 -1.793) 4.367 3.071 ( 2.269 0.000 0.778) 2.398 3.074 ( 1.261 0.000 2.832) 3.100 3.088 ( 2.046 0.000 -0.905) 2.237 3.108 ( -1.298 0.000 0.387) 1.355 3.114 ( -0.622 0.000 -0.180) 0.648 3.123 ( -2.386 0.000 1.354) 2.743 3.152 ( 0.546 0.000 -2.862) 2.914 3.199 ( -2.942 0.000 -4.053) 5.008 3.333 ( 0.854 0.000 2.119) 2.284 3.353 ( -0.844 0.000 0.010) 0.844 3.463 ( 1.059 0.000 0.379) 1.125 3.476 ( 0.005 0.000 -0.901) 0.901 3.522 ( 3.174 0.000 1.742) 3.620 3.537 ( 6.771 0.000 0.268) 6.776 3.543 ( 6.747 0.000 -0.349) 6.756 3.556 ( 1.429 0.000 -1.337) 1.957 3.585 ( -0.506 0.000 0.361) 0.622 3.604 ( -1.021 0.000 -1.114) 1.511 3.673 ( -5.404 0.000 0.421) 5.421 3.681 ( -5.509 0.000 -0.364) 5.521 3.732 ( 0.999 0.000 0.927) 1.363 3.746 ( 0.814 0.000 -0.489) 0.949 3.766 ( -1.199 0.000 1.310) 1.776 3.787 ( -2.143 0.000 -0.841) 2.302 6.568 ( -0.778 0.000 1.409) 1.609 6.599 ( -3.264 0.000 -1.764) 3.710 6.691 ( -1.456 0.000 0.678) 1.606 6.708 ( -2.438 0.000 -0.988) 2.631 7.131 ( 2.381 0.000 1.389) 2.756 7.159 ( 0.202 0.000 -1.417) 1.431 7.229 ( -2.009 0.000 0.254) 2.025 7.232 ( -2.204 0.000 -0.034) 2.204 7.397 ( 0.731 0.000 0.395) 0.831 7.406 ( 0.585 0.000 -0.428) 0.725 7.411 ( -0.406 0.000 0.228) 0.466 7.415 ( -0.214 0.000 -0.200) 0.293 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 10.786 13.512) 17.289 0.526 ( 0.000 17.518 8.332) 19.398 0.716 ( 0.000 13.229 -9.933) 16.543 0.728 ( 0.000 9.369 -12.600) 15.701 0.840 ( 0.000 21.618 16.893) 27.436 1.067 ( 0.000 8.225 7.131) 10.885 1.071 ( 0.000 2.161 0.584) 2.238 1.242 ( 0.000 13.114 -14.248) 19.364 1.287 ( 0.000 -3.405 -0.450) 3.435 1.327 ( 0.000 6.838 -6.358) 9.337 1.452 ( 0.000 0.127 5.332) 5.334 1.468 ( 0.000 2.702 1.959) 3.338 1.517 ( 0.000 3.533 0.246) 3.542 1.570 ( 0.000 2.259 -4.374) 4.923 1.612 ( 0.000 3.001 -4.131) 5.106 1.628 ( 0.000 3.317 -5.061) 6.051 1.802 ( 0.000 5.346 3.311) 6.288 1.838 ( 0.000 9.028 -0.983) 9.081 1.940 ( 0.000 7.022 3.054) 7.657 1.951 ( 0.000 -0.197 3.533) 3.539 1.983 ( 0.000 2.988 0.404) 3.015 2.042 ( 0.000 0.092 -3.966) 3.968 2.157 ( 0.000 4.400 1.422) 4.624 2.188 ( 0.000 4.517 -1.958) 4.923 2.230 ( 0.000 3.486 5.756) 6.729 2.306 ( 0.000 4.642 4.204) 6.263 2.317 ( 0.000 1.346 13.107) 13.175 2.372 ( 0.000 -0.546 -8.570) 8.587 2.382 ( 0.000 4.424 -3.567) 5.683 2.473 ( 0.000 -3.060 -4.348) 5.317 2.478 ( 0.000 -7.929 3.363) 8.613 2.557 ( 0.000 -2.252 -2.298) 3.217 2.623 ( 0.000 -12.140 0.256) 12.143 2.630 ( 0.000 -9.277 -0.415) 9.286 2.743 ( 0.000 -0.567 1.335) 1.451 2.795 ( 0.000 1.210 -3.070) 3.300 2.980 ( 0.000 0.483 -0.645) 0.805 2.985 ( 0.000 1.174 -0.699) 1.366 3.093 ( 0.000 -3.249 -0.216) 3.256 3.094 ( 0.000 -2.247 -0.123) 2.250 3.159 ( 0.000 -2.222 1.131) 2.493 3.177 ( 0.000 -0.567 -0.699) 0.900 3.252 ( 0.000 7.889 0.410) 7.900 3.261 ( 0.000 8.542 -0.381) 8.550 3.303 ( 0.000 4.561 2.914) 5.412 3.336 ( 0.000 4.108 -0.453) 4.133 3.392 ( 0.000 -1.855 -0.221) 1.868 3.405 ( 0.000 -2.432 -1.206) 2.714 3.419 ( 0.000 -1.598 1.395) 2.121 3.444 ( 0.000 -1.888 -1.698) 2.539 3.462 ( 0.000 6.490 1.091) 6.581 3.481 ( 0.000 7.069 -0.750) 7.109 3.558 ( 0.000 -2.921 1.392) 3.236 3.574 ( 0.000 -2.939 -0.480) 2.978 3.731 ( 0.000 -0.090 0.643) 0.650 3.738 ( 0.000 0.699 -0.194) 0.725 3.769 ( 0.000 -1.188 2.253) 2.547 3.799 ( 0.000 -0.606 -0.705) 0.930 3.827 ( 0.000 1.503 0.516) 1.589 3.852 ( 0.000 0.304 -2.024) 2.047 6.601 ( 0.000 -3.733 2.119) 4.293 6.642 ( 0.000 -5.833 -1.911) 6.138 6.688 ( 0.000 -2.578 2.056) 3.297 6.731 ( 0.000 -2.516 -2.195) 3.339 7.071 ( 0.000 -3.789 2.693) 4.648 7.131 ( 0.000 -4.647 -3.568) 5.859 7.229 ( 0.000 -4.836 1.458) 5.051 7.248 ( 0.000 -4.186 -0.608) 4.230 7.385 ( 0.000 -0.807 0.301) 0.861 7.390 ( 0.000 -0.646 -0.260) 0.697 7.440 ( 0.000 -0.629 1.001) 1.182 7.466 ( 0.000 -2.660 -1.755) 3.186 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 4.377 11.226 8.511) 14.752 0.592 ( 9.003 8.390 9.425) 15.501 0.699 ( 1.090 8.480 -9.355) 12.673 0.775 ( 4.855 6.470 -9.088) 12.166 0.996 ( 8.563 12.244 12.512) 19.488 1.086 ( 2.431 4.564 3.140) 6.050 1.137 ( -0.839 4.257 -1.457) 4.577 1.251 ( 2.189 7.533 -3.091) 8.432 1.304 ( -0.736 6.042 1.617) 6.298 1.339 ( 0.788 3.773 -0.172) 3.859 1.396 ( -0.017 3.024 -4.775) 5.652 1.475 ( 0.777 2.588 -6.158) 6.724 1.502 ( -0.688 2.140 5.660) 6.090 1.568 ( 0.726 0.355 -3.638) 3.727 1.630 ( 2.238 1.696 -3.803) 4.727 1.659 ( 1.566 4.311 -6.199) 7.711 1.798 ( -1.219 5.492 4.690) 7.324 1.825 ( -1.749 4.092 3.021) 5.379 1.908 ( -3.557 2.311 -1.333) 4.446 1.941 ( -1.580 2.888 -2.927) 4.405 1.962 ( -0.406 1.942 3.347) 3.891 2.015 ( -1.757 2.358 -1.457) 3.282 2.123 ( -3.865 1.386 3.249) 5.236 2.173 ( -2.900 -0.079 -0.526) 2.949 2.205 ( -2.137 5.661 2.831) 6.680 2.250 ( -0.542 4.652 3.828) 6.049 2.308 ( -3.974 3.501 2.267) 5.761 2.317 ( -4.793 -1.922 -0.016) 5.164 2.338 ( -2.877 3.071 -3.511) 5.481 2.405 ( 0.891 4.192 1.136) 4.434 2.457 ( -2.827 -0.392 -1.048) 3.040 2.523 ( -1.193 -1.874 -1.511) 2.686 2.586 ( -1.063 -0.902 1.970) 2.413 2.642 ( -2.026 -2.120 -3.253) 4.379 2.795 ( -0.854 0.383 1.980) 2.190 2.837 ( -2.411 3.241 -2.259) 4.629 2.970 ( 0.947 -1.716 0.813) 2.122 2.982 ( 1.866 -1.795 -0.539) 2.645 3.068 ( -1.857 -3.804 0.588) 4.274 3.085 ( -1.055 -2.373 -1.049) 2.801 3.114 ( -1.632 1.103 1.109) 2.260 3.146 ( 0.615 -1.631 -2.207) 2.812 3.255 ( -0.756 3.268 1.941) 3.876 3.280 ( 0.560 1.386 0.976) 1.785 3.290 ( 0.523 3.522 0.044) 3.560 3.324 ( -1.141 3.453 -1.429) 3.908 3.384 ( -0.546 -1.755 0.786) 1.999 3.404 ( 0.370 -1.649 -1.092) 2.013 3.427 ( 0.809 -2.039 0.746) 2.317 3.439 ( 0.438 -2.505 -0.251) 2.555 3.527 ( 3.198 3.414 0.085) 4.679 3.530 ( 1.152 -0.646 -0.366) 1.371 3.572 ( 0.102 -1.626 0.780) 1.806 3.586 ( 2.837 2.211 -0.559) 3.640 3.727 ( -0.360 0.462 0.843) 1.027 3.739 ( 0.265 0.628 -0.031) 0.682 3.751 ( -1.437 -0.203 1.329) 1.968 3.777 ( -2.095 -0.338 -0.891) 2.302 3.814 ( -0.932 2.175 0.610) 2.444 3.833 ( -1.331 0.752 -1.329) 2.025 6.567 ( -2.782 -4.113 1.989) 5.348 6.609 ( -2.888 -5.013 -2.248) 6.207 6.674 ( -1.606 -4.319 1.948) 5.003 6.710 ( -1.786 -3.369 -1.765) 4.202 7.062 ( 0.003 -3.700 2.483) 4.456 7.118 ( -0.824 -4.324 -3.265) 5.481 7.216 ( -1.362 -4.954 1.293) 5.298 7.233 ( -1.531 -4.236 -0.511) 4.533 7.378 ( -0.222 -1.558 0.529) 1.660 7.390 ( -0.094 -1.294 -0.607) 1.433 7.427 ( -1.087 -1.218 0.697) 1.775 7.443 ( -1.705 -2.125 -0.973) 2.893 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 9.579 5.470 3.116) 11.463 0.781 ( 7.325 5.596 -3.842) 9.986 0.831 ( 6.949 5.590 1.540) 9.051 0.875 ( -0.196 2.842 -2.498) 3.789 0.993 ( -3.316 2.468 1.133) 4.286 1.052 ( 0.351 4.439 -3.162) 5.462 1.150 ( -6.243 -3.154 3.769) 7.945 1.218 ( -3.515 2.138 -2.527) 4.828 1.310 ( 5.927 1.603 7.184) 9.451 1.407 ( 1.268 3.041 4.851) 5.864 1.446 ( 2.806 -1.309 -2.569) 4.024 1.495 ( 0.700 1.319 1.221) 1.929 1.534 ( 3.194 -1.479 -1.175) 3.711 1.605 ( 2.607 3.094 -5.576) 6.889 1.631 ( -5.280 -5.518 2.463) 8.025 1.709 ( 2.555 0.519 -4.880) 5.533 1.763 ( -5.197 1.106 0.966) 5.401 1.798 ( 5.781 9.731 -3.962) 11.992 1.820 ( -1.279 7.885 2.333) 8.321 1.918 ( -2.624 6.468 -5.630) 8.967 1.938 ( 0.032 2.305 5.197) 5.685 2.001 ( -2.061 3.605 1.277) 4.345 2.017 ( -2.465 -0.627 -0.039) 2.544 2.072 ( -4.870 -0.671 -1.527) 5.147 2.183 ( -0.263 5.115 1.065) 5.232 2.217 ( -3.428 3.911 -2.810) 5.911 2.242 ( -0.057 11.193 1.672) 11.317 2.281 ( -2.429 6.617 -1.590) 7.226 2.309 ( 3.826 8.624 2.635) 9.796 2.382 ( -1.771 3.708 -3.068) 5.128 2.450 ( -1.216 5.311 3.734) 6.605 2.502 ( -1.459 7.352 -1.260) 7.600 2.541 ( -0.205 3.916 3.486) 5.247 2.617 ( 0.561 2.236 -2.286) 3.247 2.694 ( -6.155 3.106 2.025) 7.186 2.715 ( -4.336 -0.516 -0.302) 4.377 2.996 ( 0.625 -4.160 0.844) 4.290 3.016 ( -0.645 -4.671 -0.766) 4.777 3.035 ( 0.409 -3.106 0.305) 3.148 3.060 ( -1.225 -3.135 -1.657) 3.751 3.139 ( 2.373 0.638 2.290) 3.359 3.176 ( -0.189 0.846 -0.625) 1.069 3.235 ( 0.534 4.898 0.034) 4.927 3.268 ( -1.832 4.798 -2.414) 5.675 3.326 ( 1.108 0.653 0.287) 1.317 3.329 ( 1.377 -1.508 -0.233) 2.056 3.386 ( 2.017 -5.534 2.383) 6.354 3.425 ( 0.413 -4.464 -1.793) 4.829 3.453 ( 0.988 -3.304 0.329) 3.464 3.458 ( 2.391 -4.256 -0.343) 4.893 3.509 ( -2.570 -4.976 1.189) 5.725 3.527 ( -1.641 -4.933 -0.756) 5.253 3.604 ( 1.491 1.502 0.837) 2.276 3.625 ( 0.026 0.979 -1.452) 1.752 3.691 ( -1.452 1.008 1.575) 2.367 3.713 ( -2.812 1.048 -0.866) 3.123 3.756 ( 1.725 2.924 0.506) 3.432 3.767 ( 1.410 3.058 -0.580) 3.417 3.795 ( -0.915 2.794 0.646) 3.010 3.805 ( -1.317 2.371 -0.480) 2.754 6.514 ( -1.227 -4.473 1.292) 4.814 6.536 ( -3.012 -4.748 -0.744) 5.671 6.641 ( -0.562 -4.274 0.615) 4.354 6.662 ( -2.197 -4.038 -1.325) 4.784 7.086 ( 1.806 -4.239 1.131) 4.745 7.109 ( -0.174 -4.563 -1.248) 4.734 7.180 ( -1.360 -4.403 0.553) 4.641 7.189 ( -1.984 -3.889 -0.337) 4.378 7.381 ( 0.521 -2.583 0.458) 2.675 7.392 ( 0.301 -2.501 -0.562) 2.581 7.401 ( -1.000 -2.132 0.473) 2.402 7.410 ( -1.170 -2.201 -0.446) 2.533 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 11.284 8.835) 14.331 0.834 ( 0.000 11.165 -3.109) 11.590 0.928 ( 0.000 13.009 -1.715) 13.122 0.981 ( 0.000 12.687 -4.719) 13.536 1.194 ( 0.000 14.964 4.618) 15.660 1.222 ( 0.000 11.260 -0.459) 11.269 1.235 ( 0.000 3.572 4.844) 6.018 1.400 ( 0.000 10.405 3.607) 11.012 1.417 ( 0.000 4.720 -11.443) 12.379 1.475 ( 0.000 4.796 -4.440) 6.536 1.492 ( 0.000 5.966 4.452) 7.444 1.531 ( 0.000 3.095 2.443) 3.943 1.572 ( 0.000 4.308 3.889) 5.803 1.622 ( 0.000 2.382 -4.045) 4.694 1.669 ( 0.000 5.547 -2.476) 6.075 1.717 ( 0.000 12.009 -5.250) 13.106 1.876 ( 0.000 -3.928 3.493) 5.257 1.931 ( 0.000 6.657 6.610) 9.381 1.972 ( 0.000 -3.737 -4.187) 5.612 2.000 ( 0.000 4.181 -0.597) 4.224 2.084 ( 0.000 1.947 -0.382) 1.984 2.111 ( 0.000 -2.830 -1.887) 3.401 2.151 ( 0.000 -1.205 -1.768) 2.139 2.156 ( 0.000 -9.122 -1.061) 9.184 2.239 ( 0.000 -1.935 7.030) 7.292 2.307 ( 0.000 -4.511 4.123) 6.112 2.347 ( 0.000 2.116 -4.606) 5.069 2.381 ( 0.000 6.006 7.867) 9.898 2.395 ( 0.000 -4.609 -5.208) 6.955 2.457 ( 0.000 3.444 0.426) 3.470 2.558 ( 0.000 7.762 -2.094) 8.039 2.559 ( 0.000 4.952 -3.407) 6.011 2.593 ( 0.000 7.737 1.491) 7.880 2.607 ( 0.000 7.399 -0.613) 7.424 2.703 ( 0.000 -0.603 4.401) 4.442 2.774 ( 0.000 -2.480 -2.765) 3.714 2.951 ( 0.000 -2.373 0.177) 2.380 2.956 ( 0.000 -2.154 -0.387) 2.189 3.022 ( 0.000 -4.143 0.985) 4.259 3.040 ( 0.000 -2.957 -0.459) 2.992 3.216 ( 0.000 6.625 0.260) 6.630 3.224 ( 0.000 4.498 -0.471) 4.523 3.305 ( 0.000 -0.888 0.268) 0.927 3.334 ( 0.000 -1.930 -2.513) 3.169 3.373 ( 0.000 0.404 1.246) 1.310 3.391 ( 0.000 -0.021 -0.274) 0.274 3.392 ( 0.000 -1.148 0.674) 1.331 3.409 ( 0.000 0.673 -1.658) 1.789 3.467 ( 0.000 2.665 0.757) 2.771 3.475 ( 0.000 7.709 -0.171) 7.711 3.492 ( 0.000 3.013 1.216) 3.249 3.504 ( 0.000 -1.083 -0.227) 1.107 3.603 ( 0.000 6.796 1.595) 6.980 3.632 ( 0.000 7.484 -1.249) 7.588 3.737 ( 0.000 -0.930 1.021) 1.381 3.754 ( 0.000 -0.037 -0.620) 0.621 3.780 ( 0.000 2.500 0.890) 2.654 3.801 ( 0.000 5.077 -1.172) 5.210 3.868 ( 0.000 3.274 0.937) 3.405 3.887 ( 0.000 3.257 -0.948) 3.392 6.507 ( 0.000 -7.207 0.214) 7.210 6.513 ( 0.000 -4.819 -0.382) 4.834 6.634 ( 0.000 -2.900 1.771) 3.398 6.666 ( 0.000 -4.020 -1.509) 4.294 6.972 ( 0.000 -6.036 1.509) 6.221 7.008 ( 0.000 -7.537 -2.300) 7.880 7.114 ( 0.000 -6.522 1.967) 6.812 7.144 ( 0.000 -6.308 -1.208) 6.423 7.318 ( 0.000 -6.027 0.326) 6.036 7.328 ( 0.000 -6.560 -0.770) 6.605 7.361 ( 0.000 -6.591 0.802) 6.640 7.373 ( 0.000 -5.718 -0.446) 5.736 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 5.022 10.364 8.374) 14.239 0.830 ( -0.743 14.424 2.569) 14.669 0.921 ( 0.490 12.034 -5.000) 13.041 0.948 ( -1.247 11.351 -6.652) 13.216 1.168 ( -2.244 7.382 1.776) 7.918 1.188 ( -2.575 3.752 0.358) 4.565 1.261 ( 3.338 11.135 3.905) 12.263 1.319 ( -6.857 -0.800 -0.583) 6.928 1.418 ( -5.799 3.303 1.986) 6.962 1.446 ( 1.196 3.366 -2.253) 4.224 1.504 ( -0.735 2.065 2.227) 3.125 1.506 ( -4.148 2.600 -0.016) 4.896 1.557 ( -0.518 5.061 -3.111) 5.963 1.607 ( -0.676 1.707 -6.954) 7.192 1.689 ( 4.095 8.736 2.800) 10.046 1.725 ( -6.363 -0.723 1.144) 6.505 1.853 ( -0.832 0.960 -0.648) 1.426 1.873 ( -1.245 -0.478 -4.245) 4.449 1.941 ( 0.947 8.052 4.152) 9.109 1.980 ( -4.132 -0.981 2.814) 5.095 2.026 ( 1.117 4.272 -2.200) 4.934 2.051 ( -2.388 -1.443 -1.178) 3.029 2.161 ( 0.679 3.183 -0.606) 3.311 2.182 ( 0.651 2.821 -1.152) 3.116 2.261 ( -0.289 0.640 4.568) 4.622 2.321 ( 0.196 5.305 -0.779) 5.365 2.401 ( 1.112 7.929 3.311) 8.664 2.418 ( 2.821 -0.607 -0.168) 2.890 2.436 ( 3.126 -1.056 -1.642) 3.685 2.465 ( 0.608 0.002 -1.090) 1.248 2.559 ( -1.103 3.206 1.694) 3.790 2.570 ( -1.982 4.735 0.735) 5.186 2.598 ( 1.961 10.619 -0.310) 10.803 2.615 ( 3.639 8.206 -2.643) 9.357 2.760 ( 4.818 -4.659 2.779) 7.256 2.816 ( 4.235 -3.754 -2.289) 6.104 2.932 ( -1.282 -1.341 1.298) 2.264 2.962 ( -0.101 -1.272 -1.929) 2.313 2.998 ( -1.698 -3.415 1.225) 4.006 3.026 ( -1.186 -3.448 -1.290) 3.868 3.178 ( -3.554 7.081 0.650) 7.950 3.190 ( -3.296 6.246 -0.502) 7.080 3.283 ( -2.064 -1.417 2.266) 3.377 3.329 ( -1.303 -2.795 -2.099) 3.730 3.365 ( -1.392 2.293 0.004) 2.682 3.371 ( -0.659 1.189 -0.385) 1.412 3.387 ( -1.033 0.146 0.056) 1.045 3.392 ( -0.779 -0.946 -0.402) 1.290 3.422 ( -1.937 4.564 0.495) 4.983 3.430 ( -2.369 5.503 -0.298) 5.998 3.460 ( -1.310 -3.028 1.029) 3.455 3.478 ( -1.830 -1.992 -0.932) 2.861 3.638 ( 1.241 5.092 1.791) 5.539 3.671 ( 0.903 4.957 -1.597) 5.286 3.726 ( -1.006 0.053 1.663) 1.944 3.754 ( -0.555 -0.636 -1.250) 1.509 3.796 ( 1.810 5.246 1.139) 5.665 3.818 ( 1.498 5.493 -1.148) 5.808 3.863 ( -0.219 3.148 0.594) 3.211 3.874 ( -0.824 3.367 -0.552) 3.510 6.465 ( -2.756 -5.971 1.537) 6.754 6.500 ( -1.759 -5.434 -2.193) 6.118 6.596 ( -3.064 -3.756 2.331) 5.378 6.634 ( -2.764 -4.468 -1.615) 5.496 6.970 ( 0.151 -5.611 1.560) 5.826 7.007 ( -0.104 -6.726 -2.397) 7.141 7.098 ( -1.402 -6.754 2.032) 7.191 7.128 ( -1.439 -6.345 -1.195) 6.615 7.297 ( -1.501 -6.754 0.423) 6.932 7.308 ( -1.596 -7.559 -0.808) 7.768 7.341 ( -1.617 -6.628 0.656) 6.854 7.350 ( -1.761 -6.374 -0.351) 6.622 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 4.485 8.830 4.043) 10.698 0.896 ( 6.057 4.821 7.190) 10.565 0.946 ( 4.308 9.013 -6.093) 11.702 1.018 ( 2.979 8.022 -4.269) 9.563 1.042 ( -5.639 4.018 1.045) 7.002 1.101 ( -6.009 7.064 -4.571) 10.340 1.162 ( -6.698 0.116 5.038) 8.382 1.241 ( -8.875 -1.042 -2.736) 9.345 1.370 ( 4.335 3.823 4.418) 7.275 1.427 ( 1.109 1.360 1.913) 2.596 1.456 ( -1.703 0.191 -0.435) 1.768 1.471 ( -2.316 0.867 1.724) 3.015 1.546 ( 0.448 2.951 -1.430) 3.309 1.582 ( -1.742 2.159 -2.040) 3.444 1.637 ( -0.484 0.257 -3.894) 3.932 1.688 ( -5.160 -3.463 -6.267) 8.826 1.802 ( 3.280 1.990 7.379) 8.317 1.882 ( -3.562 -2.251 4.622) 6.254 1.961 ( 1.569 2.952 -5.004) 6.018 1.999 ( -1.838 -0.104 -3.327) 3.803 2.038 ( 5.127 10.864 1.802) 12.148 2.077 ( 4.235 9.407 -1.303) 10.398 2.136 ( -3.124 7.985 0.318) 8.580 2.162 ( -2.921 6.300 -1.623) 7.131 2.289 ( 3.260 2.305 5.750) 7.000 2.361 ( -2.863 6.265 4.133) 8.033 2.373 ( 3.590 7.030 -2.966) 8.432 2.440 ( -2.162 7.487 -2.521) 8.191 2.469 ( 0.639 4.023 0.348) 4.088 2.480 ( 0.535 6.296 -0.620) 6.349 2.514 ( -1.175 -0.027 0.307) 1.214 2.533 ( -1.504 -2.895 -0.963) 3.401 2.691 ( 5.355 9.519 1.417) 11.013 2.719 ( 6.399 11.878 -1.127) 13.539 2.814 ( -2.730 7.869 3.251) 8.941 2.875 ( -1.938 6.768 -2.109) 7.349 2.918 ( -1.659 -0.889 -0.132) 1.886 2.931 ( 0.311 -4.029 -1.165) 4.206 2.981 ( 0.389 -3.210 1.135) 3.427 3.001 ( -1.471 -3.253 -0.898) 3.681 3.132 ( 0.539 1.468 0.319) 1.597 3.139 ( 1.857 -1.189 -0.459) 2.252 3.218 ( -2.859 -4.312 3.068) 6.015 3.268 ( -4.470 -7.140 -2.058) 8.672 3.350 ( 0.861 2.073 0.960) 2.442 3.367 ( -0.695 0.122 0.606) 0.931 3.376 ( -0.332 1.007 0.224) 1.084 3.383 ( 0.769 -1.989 -0.770) 2.267 3.402 ( -1.348 3.576 -1.028) 3.957 3.403 ( -0.328 1.051 -0.861) 1.398 3.426 ( -1.131 -2.384 0.544) 2.694 3.437 ( -1.399 -1.431 -0.469) 2.055 3.642 ( -0.191 4.030 1.062) 4.171 3.655 ( -1.460 3.801 -0.075) 4.072 3.712 ( 0.129 2.141 0.509) 2.204 3.729 ( -1.306 1.653 -1.029) 2.345 3.838 ( 1.543 4.637 0.640) 4.929 3.852 ( 1.254 4.578 -0.719) 4.801 3.858 ( -0.438 3.670 0.440) 3.722 3.866 ( -0.138 3.496 -0.306) 3.513 6.420 ( -0.700 -4.975 1.458) 5.231 6.445 ( -2.679 -4.496 -0.976) 5.324 6.545 ( -0.814 -5.213 0.879) 5.349 6.568 ( -2.669 -5.242 -1.371) 6.040 6.982 ( 0.881 -5.909 0.910) 6.044 7.001 ( -0.640 -6.015 -0.988) 6.129 7.073 ( -0.272 -6.493 1.018) 6.578 7.091 ( -1.641 -6.082 -0.866) 6.358 7.270 ( -0.687 -8.465 0.205) 8.495 7.275 ( -1.128 -8.963 -0.220) 9.037 7.312 ( -0.691 -6.894 0.164) 6.930 7.316 ( -1.058 -7.079 -0.217) 7.161 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 11.283 4.086) 12.000 1.008 ( 0.000 8.068 -5.421) 9.720 1.182 ( 0.000 10.239 1.740) 10.386 1.186 ( 0.000 6.950 0.834) 7.000 1.334 ( 0.000 7.451 4.840) 8.885 1.415 ( 0.000 5.577 2.481) 6.104 1.418 ( 0.000 8.192 -2.946) 8.706 1.487 ( 0.000 -0.831 -5.488) 5.551 1.530 ( 0.000 9.289 -1.011) 9.344 1.541 ( 0.000 4.762 -3.094) 5.679 1.548 ( 0.000 0.521 0.466) 0.699 1.576 ( 0.000 4.356 -1.333) 4.555 1.663 ( 0.000 3.763 0.895) 3.868 1.678 ( 0.000 1.715 -1.212) 2.100 1.816 ( 0.000 -11.616 0.916) 11.652 1.823 ( 0.000 0.343 1.779) 1.812 1.854 ( 0.000 -10.625 1.616) 10.747 1.927 ( 0.000 0.699 -4.105) 4.164 1.996 ( 0.000 7.080 5.298) 8.843 2.021 ( 0.000 9.874 1.754) 10.029 2.057 ( 0.000 4.367 2.840) 5.209 2.076 ( 0.000 2.791 2.790) 3.946 2.109 ( 0.000 2.474 1.898) 3.118 2.162 ( 0.000 5.281 -1.688) 5.544 2.192 ( 0.000 0.573 -0.503) 0.763 2.282 ( 0.000 -0.740 1.168) 1.383 2.302 ( 0.000 -4.396 -7.338) 8.554 2.346 ( 0.000 -3.186 -6.280) 7.042 2.534 ( 0.000 1.181 2.021) 2.341 2.546 ( 0.000 6.165 -0.309) 6.173 2.559 ( 0.000 -0.608 3.472) 3.525 2.626 ( 0.000 -4.833 0.057) 4.833 2.649 ( 0.000 1.869 -0.909) 2.079 2.688 ( 0.000 0.530 -1.670) 1.752 2.807 ( 0.000 5.273 1.845) 5.586 2.813 ( 0.000 4.878 1.486) 5.099 2.909 ( 0.000 -2.198 0.355) 2.226 2.914 ( 0.000 -3.356 -0.255) 3.366 2.950 ( 0.000 -1.420 2.473) 2.852 2.997 ( 0.000 -1.580 -2.284) 2.777 3.270 ( 0.000 -0.330 0.241) 0.409 3.296 ( 0.000 -1.442 -2.496) 2.883 3.321 ( 0.000 -2.600 0.163) 2.605 3.328 ( 0.000 -3.036 -0.548) 3.085 3.340 ( 0.000 0.529 2.220) 2.282 3.365 ( 0.000 1.022 0.850) 1.329 3.374 ( 0.000 0.815 -1.157) 1.415 3.379 ( 0.000 1.459 -0.612) 1.582 3.507 ( 0.000 3.009 0.137) 3.012 3.512 ( 0.000 3.226 -0.474) 3.261 3.645 ( 0.000 7.925 0.604) 7.948 3.655 ( 0.000 7.759 -0.332) 7.766 3.719 ( 0.000 -2.083 -0.120) 2.087 3.720 ( 0.000 -0.989 -0.142) 0.999 3.761 ( 0.000 9.261 1.718) 9.419 3.791 ( 0.000 8.530 -1.302) 8.629 3.932 ( 0.000 11.930 1.073) 11.978 3.953 ( 0.000 10.685 -1.012) 10.733 3.994 ( 0.000 10.444 0.621) 10.463 4.005 ( 0.000 9.759 -0.503) 9.772 6.383 ( 0.000 -4.978 2.080) 5.395 6.427 ( 0.000 -3.646 -2.354) 4.341 6.567 ( 0.000 -6.287 0.473) 6.305 6.572 ( 0.000 -3.673 0.124) 3.675 6.845 ( 0.000 -6.576 0.452) 6.592 6.859 ( 0.000 -6.977 -1.021) 7.051 6.979 ( 0.000 -7.379 1.264) 7.487 7.000 ( 0.000 -8.508 -0.905) 8.557 7.160 ( 0.000 -9.145 0.560) 9.162 7.172 ( 0.000 -7.907 -0.681) 7.937 7.214 ( 0.000 -8.616 0.640) 8.639 7.226 ( 0.000 -8.827 -0.599) 8.848 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 2.894 9.776 4.760) 11.252 1.045 ( 2.987 7.350 -4.726) 9.234 1.164 ( -2.566 11.074 2.174) 11.573 1.177 ( -1.483 8.780 -0.032) 8.904 1.260 ( -4.448 5.846 3.807) 8.273 1.317 ( -3.587 7.337 -1.016) 8.230 1.354 ( -10.215 2.123 -1.515) 10.543 1.382 ( -8.108 2.062 -4.390) 9.448 1.491 ( -1.154 5.532 0.291) 5.658 1.503 ( -0.096 4.695 -0.689) 4.746 1.553 ( -3.308 2.820 3.531) 5.600 1.606 ( -0.978 3.625 -0.624) 3.806 1.621 ( 1.655 4.497 -1.748) 5.100 1.665 ( -4.423 5.971 -0.695) 7.463 1.690 ( -1.025 0.448 -0.546) 1.245 1.729 ( -5.308 -5.567 -3.813) 8.585 1.845 ( -3.357 5.801 4.543) 8.097 1.885 ( -2.320 -0.774 0.677) 2.538 2.017 ( -1.388 -0.086 0.363) 1.438 2.033 ( -0.840 1.841 -1.515) 2.528 2.127 ( 4.004 -5.613 2.894) 7.477 2.169 ( 3.935 9.284 2.055) 10.291 2.201 ( 5.751 -1.306 -2.812) 6.533 2.214 ( 4.611 11.850 -0.869) 12.745 2.237 ( 3.138 -3.033 6.528) 7.852 2.299 ( 4.381 -2.336 1.885) 5.311 2.353 ( 1.415 -1.480 -4.209) 4.681 2.379 ( 3.873 -3.622 -7.652) 9.310 2.538 ( 0.321 4.025 0.827) 4.122 2.550 ( -0.407 0.786 -0.424) 0.982 2.585 ( 3.597 -5.860 3.485) 7.709 2.603 ( -1.819 1.382 2.690) 3.529 2.654 ( -0.324 -0.291 -1.869) 1.920 2.665 ( 0.099 0.549 -3.584) 3.627 2.824 ( 2.184 4.772 1.611) 5.490 2.832 ( 1.955 5.370 1.272) 5.855 2.921 ( 0.085 -3.560 0.027) 3.561 2.923 ( 0.819 -3.266 -0.052) 3.367 2.942 ( -0.158 0.460 2.623) 2.668 2.988 ( -0.683 -0.434 -1.955) 2.115 3.234 ( -3.981 -2.848 -0.167) 4.898 3.241 ( -3.940 -3.474 -0.806) 5.314 3.300 ( -1.021 0.571 0.940) 1.501 3.321 ( -0.789 -3.138 -0.616) 3.294 3.330 ( -1.681 -2.497 0.255) 3.021 3.337 ( -2.033 2.294 -0.305) 3.080 3.365 ( -0.280 1.414 0.625) 1.571 3.383 ( -0.825 3.122 -1.209) 3.448 3.493 ( -0.669 3.729 1.099) 3.945 3.517 ( -0.273 3.548 -1.308) 3.791 3.568 ( -4.958 8.234 0.543) 9.627 3.577 ( -5.203 8.005 -0.329) 9.553 3.736 ( 1.434 0.524 0.417) 1.583 3.746 ( 2.089 -0.507 -0.511) 2.210 3.783 ( 0.844 9.012 1.700) 9.209 3.813 ( 0.834 8.185 -1.342) 8.336 3.939 ( 0.482 10.563 0.942) 10.616 3.958 ( 0.201 9.816 -0.947) 9.864 3.982 ( -0.844 10.210 0.630) 10.264 3.993 ( -0.993 9.898 -0.503) 9.960 6.352 ( -2.283 -5.067 2.480) 6.085 6.407 ( -1.817 -4.023 -3.178) 5.439 6.520 ( -4.074 -4.311 1.111) 6.035 6.531 ( -3.139 -6.100 -0.198) 6.863 6.848 ( 0.338 -6.601 0.801) 6.658 6.868 ( 0.738 -7.102 -1.269) 7.252 6.956 ( -1.990 -7.982 1.320) 8.331 6.979 ( -1.792 -8.952 -1.086) 9.194 7.131 ( -2.274 -9.123 0.697) 9.428 7.144 ( -2.216 -7.783 -0.610) 8.115 7.187 ( -2.127 -8.822 0.441) 9.086 7.197 ( -2.322 -8.782 -0.496) 9.098 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 1.438 6.459 5.992) 8.928 1.063 ( -4.010 12.595 4.698) 14.028 1.104 ( 0.798 8.993 -1.957) 9.238 1.146 ( -0.696 3.265 -4.087) 5.277 1.166 ( -4.256 3.783 2.452) 6.200 1.215 ( -0.916 6.434 -2.672) 7.027 1.241 ( -2.741 9.014 -1.872) 9.606 1.272 ( -1.824 5.676 -3.084) 6.713 1.458 ( -1.759 3.245 3.225) 4.902 1.465 ( -2.585 5.493 5.091) 7.923 1.503 ( 1.462 2.883 -2.089) 3.848 1.561 ( -3.916 4.899 -3.302) 7.088 1.625 ( 0.381 5.825 -0.601) 5.868 1.642 ( -1.826 1.881 -0.907) 2.774 1.659 ( 1.033 3.735 -2.688) 4.716 1.677 ( -0.815 2.739 -2.923) 4.088 1.811 ( 0.165 1.715 2.962) 3.427 1.835 ( -1.817 0.349 0.588) 1.942 1.985 ( -0.950 -0.111 -1.060) 1.428 1.995 ( -1.752 0.318 -1.803) 2.534 2.168 ( 1.381 -0.009 5.858) 6.018 2.196 ( -1.046 1.193 5.589) 5.810 2.275 ( 3.645 3.543 -1.577) 5.322 2.297 ( 2.005 2.175 -2.617) 3.949 2.335 ( 2.662 4.899 1.244) 5.713 2.365 ( -0.352 -7.134 1.071) 7.222 2.374 ( 1.219 -2.005 -3.290) 4.041 2.409 ( -1.230 -0.436 -3.518) 3.752 2.537 ( 0.501 -1.190 1.512) 1.988 2.560 ( -0.681 1.820 -0.242) 1.958 2.576 ( 1.029 6.033 1.763) 6.368 2.614 ( -1.902 5.037 -1.231) 5.524 2.728 ( 8.572 -9.138 0.865) 12.559 2.763 ( 6.941 -5.017 -2.096) 8.817 2.874 ( -2.073 -1.924 2.321) 3.659 2.882 ( -1.598 -0.088 -0.336) 1.635 2.888 ( 1.395 0.276 -0.128) 1.428 2.916 ( -1.063 -3.466 -1.556) 3.945 2.968 ( 1.666 -1.289 1.679) 2.694 2.990 ( 0.873 0.638 -0.063) 1.083 3.146 ( -1.493 -0.379 0.985) 1.829 3.172 ( -0.529 1.885 -1.680) 2.580 3.238 ( -6.035 4.805 0.871) 7.763 3.247 ( -4.553 4.150 0.022) 6.161 3.308 ( 0.407 -2.544 0.645) 2.656 3.328 ( -0.058 -1.130 -1.233) 1.674 3.338 ( -1.976 1.099 0.379) 2.293 3.346 ( -1.209 0.174 -0.345) 1.269 3.477 ( -0.513 4.528 0.541) 4.589 3.488 ( -1.831 5.233 -0.327) 5.554 3.505 ( -0.492 5.333 -0.090) 5.356 3.511 ( -0.878 4.795 -0.527) 4.903 3.769 ( 1.209 4.771 1.172) 5.060 3.783 ( 0.042 6.682 1.063) 6.766 3.793 ( 1.295 5.288 -0.500) 5.467 3.815 ( -0.513 7.446 -1.316) 7.579 3.945 ( 0.125 8.615 0.248) 8.619 3.952 ( -0.520 8.792 -0.403) 8.817 3.971 ( -0.162 9.079 0.187) 9.083 3.975 ( -0.474 9.277 -0.078) 9.289 6.319 ( -0.088 -5.271 1.786) 5.566 6.354 ( -2.792 -4.835 -1.712) 5.840 6.445 ( -1.580 -4.940 0.785) 5.246 6.461 ( -2.620 -5.702 -0.798) 6.326 6.860 ( 0.867 -6.881 1.190) 7.037 6.881 ( -0.210 -6.357 -0.774) 6.407 6.914 ( -0.806 -10.064 0.709) 10.121 6.935 ( -1.934 -9.800 -1.286) 10.072 7.090 ( -0.913 -8.431 0.462) 8.493 7.099 ( -1.561 -7.685 -0.426) 7.853 7.146 ( -1.112 -9.209 0.234) 9.279 7.151 ( -1.464 -9.015 -0.182) 9.135 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 9.174 0.589) 9.193 1.150 ( 0.000 5.782 -2.364) 6.246 1.266 ( 0.000 2.976 0.996) 3.139 1.299 ( 0.000 3.122 -2.283) 3.867 1.459 ( 0.000 1.785 1.468) 2.311 1.462 ( 0.000 -0.845 0.971) 1.287 1.485 ( 0.000 2.077 3.174) 3.793 1.529 ( 0.000 -10.673 2.521) 10.967 1.537 ( 0.000 -4.240 -1.725) 4.577 1.578 ( 0.000 1.945 -0.560) 2.024 1.615 ( 0.000 8.275 -0.635) 8.299 1.633 ( 0.000 0.817 -3.525) 3.618 1.658 ( 0.000 -1.567 2.549) 2.992 1.723 ( 0.000 4.545 -1.421) 4.762 1.727 ( 0.000 1.728 -1.633) 2.378 1.751 ( 0.000 6.645 -2.611) 7.140 1.884 ( 0.000 -0.596 1.774) 1.872 1.885 ( 0.000 3.135 1.663) 3.549 2.054 ( 0.000 1.067 3.257) 3.427 2.064 ( 0.000 2.175 2.213) 3.103 2.141 ( 0.000 -0.191 3.745) 3.750 2.164 ( 0.000 -2.249 -3.483) 4.146 2.170 ( 0.000 2.544 -0.522) 2.596 2.251 ( 0.000 3.512 0.830) 3.609 2.268 ( 0.000 -1.072 -5.584) 5.685 2.295 ( 0.000 4.080 -3.301) 5.248 2.350 ( 0.000 5.601 1.871) 5.905 2.367 ( 0.000 5.578 -0.320) 5.587 2.486 ( 0.000 -5.081 2.930) 5.865 2.501 ( 0.000 3.276 1.346) 3.542 2.535 ( 0.000 -4.424 -1.155) 4.572 2.565 ( 0.000 -2.978 -3.798) 4.826 2.666 ( 0.000 -2.807 1.220) 3.061 2.686 ( 0.000 -1.006 -0.380) 1.075 2.828 ( 0.000 -0.794 3.439) 3.530 2.831 ( 0.000 -2.531 1.094) 2.758 2.906 ( 0.000 5.372 1.253) 5.516 2.919 ( 0.000 1.749 -0.601) 1.850 2.968 ( 0.000 0.326 -1.336) 1.375 2.979 ( 0.000 3.323 -1.373) 3.596 3.205 ( 0.000 -6.686 -0.019) 6.686 3.208 ( 0.000 -6.458 -0.295) 6.464 3.277 ( 0.000 -1.396 -0.527) 1.492 3.284 ( 0.000 0.604 -1.049) 1.211 3.317 ( 0.000 -1.971 0.371) 2.006 3.319 ( 0.000 -3.086 0.071) 3.086 3.447 ( 0.000 2.601 0.741) 2.704 3.449 ( 0.000 2.967 0.602) 3.028 3.556 ( 0.000 0.985 0.138) 0.995 3.563 ( 0.000 2.140 -0.524) 2.203 3.664 ( 0.000 -3.103 0.898) 3.230 3.686 ( 0.000 -1.795 -1.281) 2.205 3.776 ( 0.000 4.808 0.293) 4.817 3.780 ( 0.000 4.672 -0.135) 4.674 3.921 ( 0.000 6.039 0.500) 6.059 3.930 ( 0.000 5.293 -0.421) 5.310 4.224 ( 0.000 15.566 0.216) 15.568 4.228 ( 0.000 16.161 -0.225) 16.163 4.259 ( 0.000 14.680 0.214) 14.682 4.263 ( 0.000 14.773 -0.160) 14.774 6.323 ( 0.000 -0.968 2.647) 2.818 6.377 ( 0.000 -1.372 -2.677) 3.008 6.425 ( 0.000 -7.510 2.546) 7.930 6.477 ( 0.000 -6.162 -2.616) 6.694 6.734 ( 0.000 -4.191 0.704) 4.250 6.751 ( 0.000 -4.044 -1.066) 4.182 6.811 ( 0.000 -10.408 0.500) 10.420 6.816 ( 0.000 -9.233 0.003) 9.233 7.001 ( 0.000 -6.678 1.372) 6.818 7.030 ( 0.000 -6.704 -1.632) 6.900 7.052 ( 0.000 -6.758 0.428) 6.771 7.059 ( 0.000 -6.918 -0.150) 6.920 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.080 7.270 1.556) 7.436 1.164 ( 1.457 5.132 -3.199) 6.220 1.264 ( -0.693 3.630 1.405) 3.953 1.296 ( 0.585 5.281 -1.332) 5.478 1.358 ( -4.214 0.812 4.114) 5.945 1.412 ( -3.385 5.648 0.698) 6.622 1.451 ( -2.289 2.131 0.880) 3.249 1.502 ( -1.540 3.611 -1.624) 4.248 1.551 ( -3.475 2.947 3.202) 5.569 1.572 ( -0.979 -0.204 -1.483) 1.789 1.576 ( -1.351 1.533 -2.101) 2.931 1.642 ( -1.916 5.063 -5.048) 7.402 1.686 ( 1.889 1.536 -0.486) 2.483 1.702 ( 1.017 4.847 -1.420) 5.152 1.792 ( 1.005 5.305 1.702) 5.662 1.810 ( 2.468 4.845 0.001) 5.437 1.902 ( 3.180 0.856 2.050) 3.880 1.932 ( 2.204 -0.767 -1.279) 2.661 2.010 ( -2.403 -0.457 2.553) 3.536 2.061 ( -4.001 5.749 3.746) 7.943 2.073 ( -2.346 0.521 -2.413) 3.406 2.115 ( -0.467 1.367 -0.811) 1.657 2.157 ( 0.615 -3.255 2.524) 4.164 2.215 ( -1.505 -3.465 1.154) 3.950 2.303 ( 0.692 -1.909 -4.571) 5.002 2.313 ( 3.916 -1.618 -4.802) 6.404 2.336 ( -0.404 -1.146 4.671) 4.826 2.416 ( 1.614 0.717 -2.732) 3.253 2.436 ( -2.535 -4.297 2.893) 5.767 2.497 ( -2.346 -3.035 -3.433) 5.147 2.578 ( 3.192 1.397 0.797) 3.574 2.604 ( 2.521 -0.524 -1.237) 2.857 2.647 ( -0.509 -1.536 4.053) 4.364 2.688 ( -0.604 -1.462 0.310) 1.612 2.823 ( -1.484 -3.930 1.093) 4.340 2.856 ( 1.319 -0.967 -0.723) 1.788 2.905 ( -0.793 -0.047 1.691) 1.868 2.937 ( 1.204 4.398 0.106) 4.562 2.959 ( -0.870 1.419 -0.513) 1.742 2.970 ( -1.075 -0.149 -1.373) 1.750 3.151 ( -2.424 -3.504 0.363) 4.276 3.160 ( -1.622 -3.901 -0.701) 4.282 3.274 ( -1.579 -1.711 -0.135) 2.333 3.282 ( -0.793 -1.057 -1.039) 1.681 3.314 ( 0.228 0.603 0.240) 0.688 3.319 ( 0.465 -1.073 -0.258) 1.198 3.440 ( -0.424 3.008 1.252) 3.286 3.456 ( 0.089 2.455 -0.233) 2.468 3.554 ( -0.099 2.418 0.516) 2.475 3.567 ( 0.195 1.708 -0.590) 1.817 3.706 ( 1.400 -0.156 -0.069) 1.411 3.709 ( -1.076 2.571 -0.350) 2.809 3.726 ( -2.097 3.307 0.231) 3.923 3.729 ( -0.849 1.999 0.038) 2.172 3.915 ( -0.843 3.963 0.564) 4.091 3.926 ( -0.812 3.489 -0.507) 3.618 4.224 ( -0.004 15.907 0.137) 15.908 4.227 ( -0.066 16.130 -0.211) 16.131 4.253 ( -0.523 15.056 0.246) 15.067 4.257 ( -0.489 15.282 -0.164) 15.291 6.277 ( -3.487 -2.397 2.985) 5.178 6.340 ( -3.209 -3.335 -3.231) 5.644 6.395 ( -2.641 -6.700 1.301) 7.318 6.420 ( -4.485 -6.242 -1.043) 7.757 6.730 ( -0.598 -4.900 0.446) 4.956 6.743 ( -0.677 -5.209 -0.753) 5.306 6.770 ( -2.739 -10.079 1.526) 10.556 6.799 ( -1.617 -8.988 -1.514) 9.257 6.979 ( -1.531 -6.196 1.767) 6.623 7.012 ( -1.542 -5.960 -1.566) 6.352 7.027 ( -2.025 -6.564 0.494) 6.887 7.037 ( -1.871 -6.559 -0.383) 6.831 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 3.650 7.815 3.472) 9.298 1.218 ( 4.238 6.533 -2.582) 8.204 1.252 ( -3.674 5.668 3.806) 7.753 1.288 ( 0.675 8.432 2.795) 8.908 1.310 ( -0.549 6.879 -1.095) 6.987 1.366 ( -6.479 11.745 -1.578) 13.506 1.371 ( 0.518 6.692 2.138) 7.044 1.437 ( -3.500 6.248 -2.129) 7.471 1.507 ( 0.331 -0.685 1.046) 1.293 1.531 ( -1.890 2.759 -0.737) 3.425 1.568 ( -0.323 2.466 -4.369) 5.027 1.585 ( -1.632 2.537 -5.858) 6.589 1.717 ( 1.062 4.595 1.685) 5.008 1.728 ( 0.555 5.330 0.798) 5.418 1.780 ( -0.875 8.228 0.531) 8.291 1.798 ( -2.039 8.642 -0.898) 8.925 1.922 ( 0.359 5.757 0.501) 5.790 1.939 ( -0.024 6.917 -1.259) 7.031 1.971 ( -1.068 -1.155 0.659) 1.706 1.997 ( -3.033 0.853 -1.716) 3.588 2.097 ( 3.691 -5.171 4.406) 7.732 2.154 ( -1.366 -4.647 5.065) 7.008 2.170 ( 2.344 -7.212 -2.816) 8.089 2.201 ( -0.712 -7.082 2.606) 7.580 2.323 ( 1.474 0.516 -0.986) 1.847 2.350 ( 0.716 -1.888 -2.549) 3.252 2.385 ( 0.598 -2.322 -1.213) 2.687 2.402 ( -0.987 -2.453 -0.496) 2.690 2.465 ( 4.646 -6.142 -1.094) 7.779 2.488 ( 3.630 -7.422 -2.640) 8.674 2.603 ( -0.834 -3.899 2.989) 4.983 2.651 ( 2.313 -3.969 1.146) 4.735 2.655 ( -0.172 -0.495 0.216) 0.567 2.665 ( -1.211 -1.830 1.124) 2.465 2.737 ( -4.820 -4.956 2.885) 7.491 2.795 ( -6.122 -4.760 -2.871) 8.269 2.916 ( 1.106 -1.637 0.767) 2.120 2.927 ( -0.619 0.318 0.494) 0.853 2.932 ( -1.113 -1.908 -0.018) 2.209 2.940 ( -1.145 0.374 -1.070) 1.611 3.169 ( 2.573 -0.693 0.270) 2.678 3.190 ( 2.415 0.488 -1.398) 2.833 3.232 ( -1.596 -0.991 0.892) 2.080 3.250 ( -1.723 -0.790 -0.806) 2.059 3.348 ( 2.732 3.077 -0.128) 4.117 3.350 ( 3.207 4.783 -0.399) 5.772 3.418 ( -1.972 4.027 1.052) 4.606 3.435 ( -2.537 3.969 -0.604) 4.749 3.559 ( 0.801 3.770 0.665) 3.911 3.571 ( 0.433 2.887 -0.409) 2.948 3.611 ( -4.005 6.213 0.187) 7.395 3.613 ( -4.248 6.189 -0.002) 7.507 3.800 ( 3.960 -0.981 0.200) 4.085 3.805 ( 4.239 -1.430 -0.296) 4.483 3.876 ( -2.710 1.098 0.496) 2.966 3.886 ( -2.861 0.675 -0.453) 2.975 4.223 ( 0.002 16.447 -0.031) 16.447 4.226 ( -0.133 16.167 -0.313) 16.171 4.242 ( -0.268 15.871 0.339) 15.876 4.245 ( -0.474 16.030 -0.039) 16.037 6.219 ( -0.908 -4.702 1.857) 5.136 6.255 ( -3.823 -5.240 -1.719) 6.710 6.332 ( -1.868 -7.558 0.390) 7.795 6.340 ( -2.343 -6.495 -0.373) 6.915 6.704 ( -1.070 -7.868 0.736) 7.974 6.709 ( -1.613 -8.149 0.570) 8.326 6.749 ( 0.473 -6.506 -0.144) 6.525 6.767 ( -1.162 -7.234 -1.635) 7.507 6.957 ( -0.129 -5.375 1.110) 5.490 6.976 ( -1.636 -5.253 -0.678) 5.544 6.988 ( -0.902 -6.207 0.251) 6.277 6.995 ( -1.473 -6.238 -0.383) 6.421 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 2.213 0.444) 2.257 1.247 ( 0.000 2.731 -2.174) 3.490 1.325 ( 0.000 -2.165 0.946) 2.362 1.358 ( 0.000 0.187 -1.941) 1.950 1.361 ( 0.000 2.507 1.452) 2.897 1.405 ( 0.000 -3.395 -2.982) 4.518 1.454 ( 0.000 -0.116 2.247) 2.250 1.459 ( 0.000 -0.810 2.421) 2.553 1.540 ( 0.000 -2.157 -0.349) 2.185 1.546 ( 0.000 0.379 -1.131) 1.192 1.631 ( 0.000 -0.853 -0.773) 1.151 1.633 ( 0.000 -3.078 -1.847) 3.589 1.762 ( 0.000 5.190 2.932) 5.961 1.780 ( 0.000 5.189 0.901) 5.266 1.852 ( 0.000 3.682 2.894) 4.683 1.867 ( 0.000 4.452 -1.005) 4.564 1.915 ( 0.000 2.148 0.077) 2.150 1.933 ( 0.000 0.534 0.123) 0.548 2.041 ( 0.000 -1.693 -1.593) 2.325 2.085 ( 0.000 -3.874 -5.804) 6.978 2.134 ( 0.000 4.377 3.938) 5.888 2.161 ( 0.000 3.584 2.279) 4.247 2.196 ( 0.000 -0.576 -0.129) 0.590 2.213 ( 0.000 1.436 -1.896) 2.378 2.279 ( 0.000 -3.395 1.555) 3.735 2.288 ( 0.000 -6.076 0.807) 6.129 2.342 ( 0.000 -2.874 0.814) 2.987 2.388 ( 0.000 -5.510 -2.702) 6.136 2.479 ( 0.000 6.445 0.066) 6.446 2.490 ( 0.000 4.134 -1.886) 4.544 2.572 ( 0.000 -3.476 0.347) 3.493 2.598 ( 0.000 -2.942 -1.459) 3.284 2.617 ( 0.000 3.091 2.519) 3.988 2.656 ( 0.000 2.960 -1.605) 3.367 2.815 ( 0.000 -0.185 3.844) 3.848 2.817 ( 0.000 0.115 2.397) 2.400 2.941 ( 0.000 1.404 -0.028) 1.405 2.981 ( 0.000 -1.482 -2.882) 3.240 3.032 ( 0.000 3.127 0.140) 3.130 3.044 ( 0.000 2.195 -1.305) 2.553 3.104 ( 0.000 -1.686 0.020) 1.686 3.110 ( 0.000 -0.501 -0.566) 0.756 3.250 ( 0.000 -2.273 0.892) 2.442 3.260 ( 0.000 -2.344 -0.060) 2.344 3.263 ( 0.000 -0.374 0.661) 0.760 3.290 ( 0.000 -1.696 -2.127) 2.720 3.479 ( 0.000 0.900 0.939) 1.301 3.483 ( 0.000 0.644 0.715) 0.962 3.557 ( 0.000 -0.257 0.514) 0.574 3.569 ( 0.000 -1.370 -0.484) 1.453 3.632 ( 0.000 0.543 0.719) 0.901 3.654 ( 0.000 -1.389 -1.331) 1.924 3.840 ( 0.000 1.646 0.119) 1.650 3.841 ( 0.000 1.508 -0.018) 1.508 3.997 ( 0.000 1.910 0.066) 1.911 3.998 ( 0.000 1.720 -0.091) 1.722 4.472 ( 0.000 7.606 0.239) 7.610 4.476 ( 0.000 7.226 -0.192) 7.228 4.491 ( 0.000 7.221 0.237) 7.224 4.495 ( 0.000 6.929 -0.213) 6.932 6.317 ( 0.000 -2.271 1.536) 2.742 6.344 ( 0.000 2.553 1.624) 3.026 6.351 ( 0.000 -4.948 -1.864) 5.287 6.374 ( 0.000 -0.021 -1.266) 1.266 6.623 ( 0.000 -6.313 0.509) 6.334 6.635 ( 0.000 -6.885 -0.663) 6.917 6.693 ( 0.000 -0.777 0.560) 0.958 6.703 ( 0.000 -1.724 -0.469) 1.787 6.911 ( 0.000 -2.145 0.628) 2.235 6.923 ( 0.000 -3.350 -0.554) 3.395 6.970 ( 0.000 -1.801 0.210) 1.813 6.974 ( 0.000 -2.172 -0.247) 2.186 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 1.997 5.605 1.430) 6.120 1.281 ( 2.897 6.912 -2.806) 8.002 1.342 ( 0.993 -3.130 1.549) 3.631 1.377 ( 1.670 5.967 0.739) 6.240 1.383 ( 1.613 0.051 -1.542) 2.232 1.406 ( 0.323 0.968 -1.824) 2.090 1.463 ( 1.600 -1.981 3.354) 4.211 1.491 ( 1.782 -3.623 0.542) 4.073 1.539 ( -1.439 3.560 0.760) 3.914 1.599 ( -2.280 -1.236 0.039) 2.594 1.604 ( 5.178 -3.013 -1.484) 6.172 1.664 ( 4.252 -6.855 -3.369) 8.742 1.746 ( -1.134 7.303 2.267) 7.730 1.790 ( -0.188 6.909 -1.294) 7.032 1.856 ( 0.511 1.972 3.078) 3.691 1.883 ( 1.058 3.351 -0.163) 3.518 1.923 ( -0.282 -0.234 0.816) 0.895 1.953 ( 1.415 0.334 -1.698) 2.236 2.020 ( -1.536 -0.966 -1.396) 2.290 2.045 ( -2.033 -3.454 -3.212) 5.137 2.114 ( -1.314 2.596 3.529) 4.574 2.157 ( -1.695 1.865 1.250) 2.813 2.176 ( -1.617 -0.142 0.646) 1.747 2.204 ( -1.015 3.818 -1.030) 4.083 2.263 ( -1.834 -1.783 1.043) 2.762 2.273 ( -1.082 -1.182 0.753) 1.771 2.340 ( 0.196 -2.151 -0.525) 2.222 2.379 ( -0.799 -1.699 -4.871) 5.220 2.410 ( -4.177 3.463 0.588) 5.457 2.433 ( -2.812 0.574 -1.866) 3.423 2.540 ( -1.987 -5.031 2.142) 5.818 2.581 ( -2.398 -6.839 -1.380) 7.377 2.620 ( 0.081 2.505 4.020) 4.737 2.659 ( -0.259 0.503 0.427) 0.708 2.788 ( -3.900 0.304 3.968) 5.571 2.844 ( 1.661 -1.132 1.073) 2.279 2.864 ( -6.820 -3.166 -2.025) 7.787 2.894 ( -2.940 -3.828 -1.774) 5.143 3.004 ( -2.310 2.276 -0.209) 3.249 3.019 ( -2.142 1.292 -1.811) 3.089 3.139 ( 2.644 2.696 0.973) 3.900 3.164 ( 2.803 1.644 -1.590) 3.618 3.243 ( -1.181 -1.302 0.606) 1.859 3.251 ( -0.923 -1.834 -0.275) 2.071 3.310 ( 4.410 1.084 0.864) 4.623 3.334 ( 3.512 -0.082 -1.623) 3.870 3.476 ( -0.322 0.896 0.927) 1.329 3.481 ( -0.196 0.373 0.489) 0.646 3.587 ( 2.270 1.486 0.689) 2.800 3.604 ( 2.146 1.680 -0.951) 2.886 3.648 ( 2.443 -2.569 1.040) 3.695 3.670 ( 1.951 -2.803 -1.123) 3.595 3.806 ( -2.956 2.521 0.198) 3.890 3.809 ( -2.918 2.262 -0.111) 3.694 3.960 ( -3.216 1.076 0.202) 3.397 3.964 ( -3.128 0.699 -0.204) 3.212 4.476 ( 0.350 7.707 0.107) 7.716 4.479 ( 0.204 7.485 -0.152) 7.490 4.491 ( 0.026 7.431 0.300) 7.437 4.497 ( 0.060 7.081 -0.227) 7.085 6.252 ( -5.292 -1.515 0.826) 5.566 6.265 ( -5.222 -1.405 0.157) 5.410 6.296 ( -5.161 -3.857 0.365) 6.453 6.318 ( -5.009 -2.833 -1.228) 5.885 6.611 ( -0.452 -3.800 1.223) 4.018 6.639 ( -0.090 -5.679 -1.567) 5.892 6.678 ( -1.284 -1.261 0.309) 1.826 6.682 ( -1.509 -1.686 -0.163) 2.268 6.897 ( -0.940 -1.742 0.874) 2.164 6.914 ( -0.826 -3.293 -0.795) 3.487 6.947 ( -1.869 -1.750 0.315) 2.580 6.953 ( -1.808 -2.293 -0.316) 2.937 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 1.896 5.563 2.407) 6.351 1.314 ( -0.353 3.952 0.310) 3.980 1.375 ( 1.429 -1.061 1.151) 2.119 1.392 ( -0.589 -2.378 0.697) 2.547 1.422 ( 1.061 4.204 0.884) 4.425 1.435 ( 1.693 7.974 -0.786) 8.190 1.483 ( -0.062 2.968 1.628) 3.386 1.521 ( -1.179 0.224 -1.333) 1.793 1.565 ( 4.850 3.820 -1.578) 6.373 1.577 ( 5.215 5.576 -1.783) 7.840 1.675 ( -2.950 8.537 -0.245) 9.036 1.724 ( -4.087 7.639 -3.416) 9.313 1.763 ( 3.512 -1.417 -0.535) 3.825 1.787 ( 4.665 -4.249 -2.497) 6.786 1.860 ( -2.256 -2.153 1.279) 3.371 1.887 ( -2.034 3.325 -0.017) 3.898 1.905 ( 0.928 -4.433 2.159) 5.017 1.942 ( 0.394 -4.872 -1.956) 5.264 1.982 ( -3.503 1.400 2.154) 4.344 2.004 ( -2.972 0.257 0.066) 2.984 2.082 ( 0.102 2.073 1.577) 2.606 2.108 ( -1.683 4.154 -1.674) 4.784 2.156 ( 0.063 -0.221 0.963) 0.991 2.177 ( -1.477 2.303 -0.912) 2.883 2.261 ( 4.132 -1.808 3.709) 5.839 2.300 ( 3.235 -0.900 -0.841) 3.461 2.350 ( -1.520 -1.048 0.288) 1.869 2.356 ( 1.469 -2.573 -2.371) 3.795 2.377 ( -0.714 0.124 -1.059) 1.283 2.399 ( -0.159 -2.954 -3.780) 4.800 2.467 ( -5.253 -7.574 0.639) 9.240 2.484 ( -5.707 -7.526 -1.244) 9.526 2.629 ( 0.920 0.085 4.223) 4.323 2.648 ( -0.547 -1.276 3.102) 3.398 2.686 ( -2.768 -2.152 3.950) 5.282 2.712 ( -5.208 -4.373 1.069) 6.884 2.887 ( 2.193 0.161 -1.027) 2.427 2.901 ( 1.889 -0.770 -2.356) 3.116 2.946 ( -2.663 1.047 -0.714) 2.949 2.962 ( -2.890 -0.014 -2.283) 3.683 3.181 ( 1.123 1.941 0.602) 2.322 3.195 ( 0.025 0.990 -0.798) 1.272 3.222 ( -0.346 -0.992 0.349) 1.107 3.230 ( -0.853 -1.382 -0.425) 1.679 3.410 ( 3.870 2.111 0.254) 4.416 3.418 ( 3.495 1.479 -0.536) 3.832 3.463 ( -1.068 0.926 0.714) 1.584 3.469 ( -1.104 0.259 0.095) 1.138 3.639 ( 2.946 4.282 0.339) 5.209 3.644 ( 2.567 4.370 -0.219) 5.073 3.722 ( -4.141 4.073 0.094) 5.809 3.724 ( -4.190 3.941 -0.086) 5.753 3.749 ( 5.493 -3.471 0.220) 6.502 3.753 ( 5.050 -3.410 -0.251) 6.098 3.868 ( -5.121 -1.222 0.169) 5.268 3.871 ( -5.257 -1.519 -0.186) 5.475 4.483 ( 0.187 8.075 -0.054) 8.078 4.483 ( 0.200 8.081 -0.107) 8.084 4.492 ( 0.097 7.539 0.265) 7.544 4.496 ( -0.149 7.337 -0.137) 7.340 6.151 ( -2.660 -1.456 0.697) 3.111 6.164 ( -3.425 -3.103 -0.527) 4.651 6.189 ( -2.982 -5.126 0.869) 5.993 6.204 ( -4.060 -5.879 -0.622) 7.172 6.611 ( 0.463 -1.092 0.792) 1.426 6.629 ( -0.920 -1.585 -0.879) 2.033 6.651 ( -0.531 -3.270 -0.027) 3.313 6.656 ( -0.854 -3.125 -0.428) 3.268 6.885 ( 0.052 -1.642 0.652) 1.768 6.897 ( -0.443 -2.652 -0.584) 2.751 6.905 ( -1.543 -1.975 0.328) 2.528 6.911 ( -1.582 -2.422 -0.270) 2.905 =================== 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 3/11880 10.0 59.585 102.636 77.211 0.000 0.000 -0.000 3/11880 20.0 13.483 29.689 15.798 0.000 0.000 -0.000 3/11880 30.0 6.834 15.698 7.357 0.000 0.000 -0.000 3/11880 40.0 4.606 10.752 4.674 0.000 0.000 -0.000 3/11880 50.0 3.526 8.345 3.429 0.000 0.000 -0.000 3/11880 60.0 2.884 6.930 2.719 0.000 0.000 -0.000 3/11880 70.0 2.455 5.991 2.261 0.000 0.000 -0.000 3/11880 80.0 2.144 5.314 1.940 0.000 0.000 -0.000 3/11880 90.0 1.907 4.796 1.702 0.000 0.000 -0.000 3/11880 100.0 1.719 4.381 1.518 0.000 0.000 -0.000 3/11880 110.0 1.566 4.038 1.371 0.000 0.000 -0.000 3/11880 120.0 1.439 3.749 1.251 0.000 0.000 -0.000 3/11880 130.0 1.332 3.500 1.150 0.000 0.000 -0.000 3/11880 140.0 1.239 3.282 1.066 0.000 0.000 -0.000 3/11880 150.0 1.159 3.091 0.992 0.000 0.000 -0.000 3/11880 160.0 1.089 2.920 0.929 0.000 0.000 -0.000 3/11880 170.0 1.026 2.767 0.873 0.000 0.000 -0.000 3/11880 180.0 0.971 2.630 0.824 0.000 0.000 -0.000 3/11880 190.0 0.921 2.505 0.780 0.000 0.000 -0.000 3/11880 200.0 0.876 2.391 0.741 0.000 0.000 -0.000 3/11880 210.0 0.835 2.287 0.705 0.000 0.000 -0.000 3/11880 220.0 0.798 2.192 0.673 0.000 0.000 -0.000 3/11880 230.0 0.764 2.104 0.643 0.000 0.000 -0.000 3/11880 240.0 0.733 2.023 0.616 0.000 0.000 -0.000 3/11880 250.0 0.704 1.947 0.592 0.000 0.000 -0.000 3/11880 260.0 0.678 1.877 0.569 0.000 0.000 -0.000 3/11880 270.0 0.653 1.812 0.548 0.000 0.000 -0.000 3/11880 280.0 0.630 1.751 0.528 0.000 0.000 -0.000 3/11880 290.0 0.609 1.694 0.510 0.000 0.000 -0.000 3/11880 300.0 0.589 1.641 0.493 0.000 0.000 -0.000 3/11880 310.0 0.570 1.590 0.477 0.000 0.000 -0.000 3/11880 320.0 0.553 1.543 0.462 0.000 0.000 -0.000 3/11880 330.0 0.536 1.498 0.448 0.000 0.000 -0.000 3/11880 340.0 0.521 1.456 0.435 0.000 0.000 -0.000 3/11880 350.0 0.506 1.417 0.422 0.000 0.000 -0.000 3/11880 360.0 0.492 1.379 0.410 0.000 0.000 -0.000 3/11880 370.0 0.479 1.343 0.399 0.000 0.000 -0.000 3/11880 380.0 0.467 1.309 0.389 0.000 0.000 -0.000 3/11880 390.0 0.455 1.277 0.379 0.000 0.000 -0.000 3/11880 400.0 0.443 1.246 0.369 0.000 0.000 -0.000 3/11880 410.0 0.433 1.216 0.360 0.000 0.000 -0.000 3/11880 420.0 0.423 1.188 0.352 0.000 0.000 -0.000 3/11880 430.0 0.413 1.162 0.344 0.000 0.000 -0.000 3/11880 440.0 0.404 1.136 0.336 0.000 0.000 -0.000 3/11880 450.0 0.395 1.111 0.328 0.000 0.000 -0.000 3/11880 460.0 0.386 1.088 0.321 0.000 0.000 -0.000 3/11880 470.0 0.378 1.065 0.314 0.000 0.000 -0.000 3/11880 480.0 0.370 1.044 0.308 0.000 0.000 -0.000 3/11880 490.0 0.363 1.023 0.302 0.000 0.000 -0.000 3/11880 500.0 0.356 1.003 0.296 0.000 0.000 -0.000 3/11880 510.0 0.349 0.984 0.290 0.000 0.000 -0.000 3/11880 520.0 0.342 0.965 0.284 0.000 0.000 -0.000 3/11880 530.0 0.336 0.948 0.279 0.000 0.000 -0.000 3/11880 540.0 0.329 0.930 0.274 0.000 0.000 -0.000 3/11880 550.0 0.324 0.914 0.269 0.000 0.000 -0.000 3/11880 560.0 0.318 0.898 0.264 0.000 0.000 -0.000 3/11880 570.0 0.312 0.883 0.259 0.000 0.000 -0.000 3/11880 580.0 0.307 0.868 0.255 0.000 0.000 -0.000 3/11880 590.0 0.302 0.853 0.251 0.000 0.000 -0.000 3/11880 600.0 0.297 0.839 0.246 0.000 0.000 -0.000 3/11880 610.0 0.292 0.826 0.242 0.000 0.000 -0.000 3/11880 620.0 0.287 0.813 0.238 0.000 0.000 -0.000 3/11880 630.0 0.283 0.800 0.235 0.000 0.000 -0.000 3/11880 640.0 0.278 0.788 0.231 0.000 0.000 -0.000 3/11880 650.0 0.274 0.776 0.227 0.000 0.000 -0.000 3/11880 660.0 0.270 0.764 0.224 0.000 0.000 -0.000 3/11880 670.0 0.266 0.753 0.221 0.000 0.000 -0.000 3/11880 680.0 0.262 0.742 0.217 0.000 0.000 -0.000 3/11880 690.0 0.258 0.732 0.214 0.000 0.000 -0.000 3/11880 700.0 0.255 0.721 0.211 0.000 0.000 -0.000 3/11880 710.0 0.251 0.711 0.208 0.000 0.000 -0.000 3/11880 720.0 0.248 0.701 0.205 0.000 0.000 -0.000 3/11880 730.0 0.244 0.692 0.203 0.000 0.000 -0.000 3/11880 740.0 0.241 0.683 0.200 0.000 0.000 -0.000 3/11880 750.0 0.238 0.674 0.197 0.000 0.000 -0.000 3/11880 760.0 0.235 0.665 0.195 0.000 0.000 -0.000 3/11880 770.0 0.232 0.657 0.192 0.000 0.000 -0.000 3/11880 780.0 0.229 0.648 0.190 0.000 0.000 -0.000 3/11880 790.0 0.226 0.640 0.187 0.000 0.000 -0.000 3/11880 800.0 0.223 0.632 0.185 0.000 0.000 -0.000 3/11880 810.0 0.220 0.624 0.183 0.000 0.000 -0.000 3/11880 820.0 0.218 0.617 0.180 0.000 0.000 -0.000 3/11880 830.0 0.215 0.610 0.178 0.000 0.000 -0.000 3/11880 840.0 0.212 0.602 0.176 0.000 0.000 -0.000 3/11880 850.0 0.210 0.595 0.174 0.000 0.000 -0.000 3/11880 860.0 0.207 0.589 0.172 0.000 0.000 -0.000 3/11880 870.0 0.205 0.582 0.170 0.000 0.000 -0.000 3/11880 880.0 0.203 0.575 0.168 0.000 0.000 -0.000 3/11880 890.0 0.201 0.569 0.166 0.000 0.000 -0.000 3/11880 900.0 0.198 0.563 0.164 0.000 0.000 -0.000 3/11880 910.0 0.196 0.557 0.163 0.000 0.000 -0.000 3/11880 920.0 0.194 0.551 0.161 0.000 0.000 -0.000 3/11880 930.0 0.192 0.545 0.159 0.000 0.000 -0.000 3/11880 940.0 0.190 0.539 0.157 0.000 0.000 -0.000 3/11880 950.0 0.188 0.533 0.156 0.000 0.000 -0.000 3/11880 960.0 0.186 0.528 0.154 0.000 0.000 -0.000 3/11880 970.0 0.184 0.522 0.153 0.000 0.000 -0.000 3/11880 980.0 0.182 0.517 0.151 0.000 0.000 -0.000 3/11880 990.0 0.180 0.512 0.149 0.000 0.000 -0.000 3/11880 1000.0 0.179 0.507 0.148 0.000 0.000 -0.000 3/11880 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:37:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|