----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:58:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.551627160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.615270149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.183831319999999 Atomic positions (fractional): *1 Li 0.34536675625304 0.25000000000000 0.42603332813599 6.941 2 Li 0.65463324374696 0.75000000000000 0.57396667186400 6.941 3 Li 0.15463324374696 0.75000000000000 0.92603332813600 6.941 4 Li 0.84536675625304 0.25000000000000 0.07396667186401 6.941 *5 Ca 0.99218291249197 0.25000000000000 0.70439891252141 40.078 6 Ca 0.49218291249197 0.25000000000000 0.79560108747859 40.078 7 Ca 0.00781708750803 0.75000000000000 0.29560108747859 40.078 8 Ca 0.50781708750803 0.75000000000000 0.20439891252141 40.078 *9 Sb 0.22946468978188 0.25000000000000 0.09775532807854 121.760 10 Sb 0.77053531021812 0.75000000000000 0.90224467192146 121.760 11 Sb 0.72946468978188 0.25000000000000 0.40224467192146 121.760 12 Sb 0.27053531021812 0.75000000000000 0.59775532807854 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.551627160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.615270149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.183831319999999 Atomic positions (fractional): *1 Li 0.34536675625304 0.25000000000000 0.42603332813599 6.941 > 1 2 Li 0.65463324374696 0.75000000000000 0.57396667186400 6.941 > 2 3 Li 0.15463324374696 0.75000000000000 0.92603332813600 6.941 > 3 4 Li 0.84536675625304 0.25000000000000 0.07396667186401 6.941 > 4 *5 Ca 0.99218291249197 0.25000000000000 0.70439891252141 40.078 > 5 6 Ca 0.49218291249197 0.25000000000000 0.79560108747859 40.078 > 6 7 Ca 0.00781708750803 0.75000000000000 0.29560108747859 40.078 > 7 8 Ca 0.50781708750803 0.75000000000000 0.20439891252141 40.078 > 8 *9 Sb 0.22946468978188 0.25000000000000 0.09775532807854 121.760 > 9 10 Sb 0.77053531021812 0.75000000000000 0.90224467192146 121.760 > 10 11 Sb 0.72946468978188 0.25000000000000 0.40224467192146 121.760 > 11 12 Sb 0.27053531021812 0.75000000000000 0.59775532807854 121.760 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.103254320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.845810449999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.367662639999999 Atomic positions (fractional): *1 Li 0.17268337812652 0.08333333333333 0.21301666406800 6.941 > 1 2 Li 0.67268337812652 0.08333333333333 0.21301666406800 6.941 > 1 3 Li 0.17268337812652 0.41666666666667 0.21301666406800 6.941 > 1 4 Li 0.67268337812652 0.41666666666667 0.21301666406800 6.941 > 1 5 Li 0.17268337812652 0.75000000000000 0.21301666406800 6.941 > 1 6 Li 0.67268337812652 0.75000000000000 0.21301666406800 6.941 > 1 7 Li 0.17268337812652 0.08333333333333 0.71301666406800 6.941 > 1 8 Li 0.67268337812652 0.08333333333333 0.71301666406800 6.941 > 1 9 Li 0.17268337812652 0.41666666666667 0.71301666406800 6.941 > 1 10 Li 0.67268337812652 0.41666666666667 0.71301666406800 6.941 > 1 11 Li 0.17268337812652 0.75000000000000 0.71301666406800 6.941 > 1 12 Li 0.67268337812652 0.75000000000000 0.71301666406800 6.941 > 1 13 Li 0.32731662187348 0.25000000000000 0.28698333593200 6.941 > 2 14 Li 0.82731662187348 0.25000000000000 0.28698333593200 6.941 > 2 15 Li 0.32731662187348 0.58333333333333 0.28698333593200 6.941 > 2 16 Li 0.82731662187348 0.58333333333333 0.28698333593200 6.941 > 2 17 Li 0.32731662187348 0.91666666666667 0.28698333593200 6.941 > 2 18 Li 0.82731662187348 0.91666666666667 0.28698333593200 6.941 > 2 19 Li 0.32731662187348 0.25000000000000 0.78698333593200 6.941 > 2 20 Li 0.82731662187348 0.25000000000000 0.78698333593200 6.941 > 2 21 Li 0.32731662187348 0.58333333333333 0.78698333593200 6.941 > 2 22 Li 0.82731662187348 0.58333333333333 0.78698333593200 6.941 > 2 23 Li 0.32731662187348 0.91666666666667 0.78698333593200 6.941 > 2 24 Li 0.82731662187348 0.91666666666667 0.78698333593200 6.941 > 2 25 Li 0.07731662187348 0.25000000000000 0.46301666406800 6.941 > 3 26 Li 0.57731662187348 0.25000000000000 0.46301666406800 6.941 > 3 27 Li 0.07731662187348 0.58333333333333 0.46301666406800 6.941 > 3 28 Li 0.57731662187348 0.58333333333333 0.46301666406800 6.941 > 3 29 Li 0.07731662187348 0.91666666666667 0.46301666406800 6.941 > 3 30 Li 0.57731662187348 0.91666666666667 0.46301666406800 6.941 > 3 31 Li 0.07731662187348 0.25000000000000 0.96301666406800 6.941 > 3 32 Li 0.57731662187348 0.25000000000000 0.96301666406800 6.941 > 3 33 Li 0.07731662187348 0.58333333333333 0.96301666406800 6.941 > 3 34 Li 0.57731662187348 0.58333333333333 0.96301666406800 6.941 > 3 35 Li 0.07731662187348 0.91666666666667 0.96301666406800 6.941 > 3 36 Li 0.57731662187348 0.91666666666667 0.96301666406800 6.941 > 3 37 Li 0.42268337812652 0.08333333333333 0.03698333593200 6.941 > 4 38 Li 0.92268337812652 0.08333333333333 0.03698333593200 6.941 > 4 39 Li 0.42268337812652 0.41666666666667 0.03698333593200 6.941 > 4 40 Li 0.92268337812652 0.41666666666667 0.03698333593200 6.941 > 4 41 Li 0.42268337812652 0.75000000000000 0.03698333593200 6.941 > 4 42 Li 0.92268337812652 0.75000000000000 0.03698333593200 6.941 > 4 43 Li 0.42268337812652 0.08333333333333 0.53698333593200 6.941 > 4 44 Li 0.92268337812652 0.08333333333333 0.53698333593200 6.941 > 4 45 Li 0.42268337812652 0.41666666666667 0.53698333593200 6.941 > 4 46 Li 0.92268337812652 0.41666666666667 0.53698333593200 6.941 > 4 47 Li 0.42268337812652 0.75000000000000 0.53698333593200 6.941 > 4 48 Li 0.92268337812652 0.75000000000000 0.53698333593200 6.941 > 4 *49 Ca 0.49609145624599 0.08333333333333 0.35219945626070 40.078 > 5 50 Ca 0.99609145624599 0.08333333333333 0.35219945626070 40.078 > 5 51 Ca 0.49609145624599 0.41666666666667 0.35219945626070 40.078 > 5 52 Ca 0.99609145624599 0.41666666666667 0.35219945626070 40.078 > 5 53 Ca 0.49609145624599 0.75000000000000 0.35219945626070 40.078 > 5 54 Ca 0.99609145624599 0.75000000000000 0.35219945626070 40.078 > 5 55 Ca 0.49609145624599 0.08333333333333 0.85219945626070 40.078 > 5 56 Ca 0.99609145624599 0.08333333333333 0.85219945626070 40.078 > 5 57 Ca 0.49609145624599 0.41666666666667 0.85219945626070 40.078 > 5 58 Ca 0.99609145624599 0.41666666666667 0.85219945626070 40.078 > 5 59 Ca 0.49609145624599 0.75000000000000 0.85219945626070 40.078 > 5 60 Ca 0.99609145624599 0.75000000000000 0.85219945626070 40.078 > 5 61 Ca 0.24609145624599 0.08333333333333 0.39780054373930 40.078 > 6 62 Ca 0.74609145624599 0.08333333333333 0.39780054373930 40.078 > 6 63 Ca 0.24609145624599 0.41666666666667 0.39780054373930 40.078 > 6 64 Ca 0.74609145624599 0.41666666666667 0.39780054373930 40.078 > 6 65 Ca 0.24609145624599 0.75000000000000 0.39780054373930 40.078 > 6 66 Ca 0.74609145624599 0.75000000000000 0.39780054373930 40.078 > 6 67 Ca 0.24609145624599 0.08333333333333 0.89780054373930 40.078 > 6 68 Ca 0.74609145624599 0.08333333333333 0.89780054373930 40.078 > 6 69 Ca 0.24609145624599 0.41666666666667 0.89780054373930 40.078 > 6 70 Ca 0.74609145624599 0.41666666666667 0.89780054373930 40.078 > 6 71 Ca 0.24609145624599 0.75000000000000 0.89780054373930 40.078 > 6 72 Ca 0.74609145624599 0.75000000000000 0.89780054373930 40.078 > 6 73 Ca 0.00390854375401 0.25000000000000 0.14780054373930 40.078 > 7 74 Ca 0.50390854375401 0.25000000000000 0.14780054373930 40.078 > 7 75 Ca 0.00390854375401 0.58333333333333 0.14780054373930 40.078 > 7 76 Ca 0.50390854375401 0.58333333333333 0.14780054373930 40.078 > 7 77 Ca 0.00390854375401 0.91666666666667 0.14780054373930 40.078 > 7 78 Ca 0.50390854375401 0.91666666666667 0.14780054373930 40.078 > 7 79 Ca 0.00390854375401 0.25000000000000 0.64780054373930 40.078 > 7 80 Ca 0.50390854375401 0.25000000000000 0.64780054373930 40.078 > 7 81 Ca 0.00390854375401 0.58333333333333 0.64780054373930 40.078 > 7 82 Ca 0.50390854375401 0.58333333333333 0.64780054373930 40.078 > 7 83 Ca 0.00390854375401 0.91666666666667 0.64780054373930 40.078 > 7 84 Ca 0.50390854375401 0.91666666666667 0.64780054373930 40.078 > 7 85 Ca 0.25390854375401 0.25000000000000 0.10219945626070 40.078 > 8 86 Ca 0.75390854375401 0.25000000000000 0.10219945626070 40.078 > 8 87 Ca 0.25390854375401 0.58333333333333 0.10219945626070 40.078 > 8 88 Ca 0.75390854375401 0.58333333333333 0.10219945626070 40.078 > 8 89 Ca 0.25390854375401 0.91666666666667 0.10219945626070 40.078 > 8 90 Ca 0.75390854375401 0.91666666666667 0.10219945626070 40.078 > 8 91 Ca 0.25390854375401 0.25000000000000 0.60219945626070 40.078 > 8 92 Ca 0.75390854375401 0.25000000000000 0.60219945626070 40.078 > 8 93 Ca 0.25390854375401 0.58333333333333 0.60219945626070 40.078 > 8 94 Ca 0.75390854375401 0.58333333333333 0.60219945626070 40.078 > 8 95 Ca 0.25390854375401 0.91666666666667 0.60219945626070 40.078 > 8 96 Ca 0.75390854375401 0.91666666666667 0.60219945626070 40.078 > 8 *97 Sb 0.11473234489094 0.08333333333333 0.04887766403927 121.760 > 9 98 Sb 0.61473234489094 0.08333333333333 0.04887766403927 121.760 > 9 99 Sb 0.11473234489094 0.41666666666667 0.04887766403927 121.760 > 9 100 Sb 0.61473234489094 0.41666666666667 0.04887766403927 121.760 > 9 101 Sb 0.11473234489094 0.75000000000000 0.04887766403927 121.760 > 9 102 Sb 0.61473234489094 0.75000000000000 0.04887766403927 121.760 > 9 103 Sb 0.11473234489094 0.08333333333333 0.54887766403927 121.760 > 9 104 Sb 0.61473234489094 0.08333333333333 0.54887766403927 121.760 > 9 105 Sb 0.11473234489094 0.41666666666667 0.54887766403927 121.760 > 9 106 Sb 0.61473234489094 0.41666666666667 0.54887766403927 121.760 > 9 107 Sb 0.11473234489094 0.75000000000000 0.54887766403927 121.760 > 9 108 Sb 0.61473234489094 0.75000000000000 0.54887766403927 121.760 > 9 109 Sb 0.38526765510906 0.25000000000000 0.45112233596073 121.760 > 10 110 Sb 0.88526765510906 0.25000000000000 0.45112233596073 121.760 > 10 111 Sb 0.38526765510906 0.58333333333333 0.45112233596073 121.760 > 10 112 Sb 0.88526765510906 0.58333333333333 0.45112233596073 121.760 > 10 113 Sb 0.38526765510906 0.91666666666667 0.45112233596073 121.760 > 10 114 Sb 0.88526765510906 0.91666666666667 0.45112233596073 121.760 > 10 115 Sb 0.38526765510906 0.25000000000000 0.95112233596073 121.760 > 10 116 Sb 0.88526765510906 0.25000000000000 0.95112233596073 121.760 > 10 117 Sb 0.38526765510906 0.58333333333333 0.95112233596073 121.760 > 10 118 Sb 0.88526765510906 0.58333333333333 0.95112233596073 121.760 > 10 119 Sb 0.38526765510906 0.91666666666667 0.95112233596073 121.760 > 10 120 Sb 0.88526765510906 0.91666666666667 0.95112233596073 121.760 > 10 121 Sb 0.36473234489094 0.08333333333333 0.20112233596073 121.760 > 11 122 Sb 0.86473234489094 0.08333333333333 0.20112233596073 121.760 > 11 123 Sb 0.36473234489094 0.41666666666667 0.20112233596073 121.760 > 11 124 Sb 0.86473234489094 0.41666666666667 0.20112233596073 121.760 > 11 125 Sb 0.36473234489094 0.75000000000000 0.20112233596073 121.760 > 11 126 Sb 0.86473234489094 0.75000000000000 0.20112233596073 121.760 > 11 127 Sb 0.36473234489094 0.08333333333333 0.70112233596073 121.760 > 11 128 Sb 0.86473234489094 0.08333333333333 0.70112233596073 121.760 > 11 129 Sb 0.36473234489094 0.41666666666667 0.70112233596073 121.760 > 11 130 Sb 0.86473234489094 0.41666666666667 0.70112233596073 121.760 > 11 131 Sb 0.36473234489094 0.75000000000000 0.70112233596073 121.760 > 11 132 Sb 0.86473234489094 0.75000000000000 0.70112233596073 121.760 > 11 133 Sb 0.13526765510906 0.25000000000000 0.29887766403927 121.760 > 12 134 Sb 0.63526765510906 0.25000000000000 0.29887766403927 121.760 > 12 135 Sb 0.13526765510906 0.58333333333333 0.29887766403927 121.760 > 12 136 Sb 0.63526765510906 0.58333333333333 0.29887766403927 121.760 > 12 137 Sb 0.13526765510906 0.91666666666667 0.29887766403927 121.760 > 12 138 Sb 0.63526765510906 0.91666666666667 0.29887766403927 121.760 > 12 139 Sb 0.13526765510906 0.25000000000000 0.79887766403927 121.760 > 12 140 Sb 0.63526765510906 0.25000000000000 0.79887766403927 121.760 > 12 141 Sb 0.13526765510906 0.58333333333333 0.79887766403927 121.760 > 12 142 Sb 0.63526765510906 0.58333333333333 0.79887766403927 121.760 > 12 143 Sb 0.13526765510906 0.91666666666667 0.79887766403927 121.760 > 12 144 Sb 0.63526765510906 0.91666666666667 0.79887766403927 121.760 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3136336 0.0000000 0.0000000 0.0000000 13.4311962 0.0000000 0.0000000 0.0000000 11.5725826 -------------------------- Born effective charges -------------------------- 1 Li 0.8710039 0.0000000 0.0617562 0.0000000 0.9302963 0.0000000 0.0272921 0.0000000 0.8420696 2 Li 0.8710039 0.0000000 0.0617562 0.0000000 0.9302963 0.0000000 0.0272921 0.0000000 0.8420696 3 Li 0.8710039 0.0000000 -0.0617562 0.0000000 0.9302963 0.0000000 -0.0272921 0.0000000 0.8420696 4 Li 0.8710039 0.0000000 -0.0617562 0.0000000 0.9302963 0.0000000 -0.0272921 0.0000000 0.8420696 5 Ca 2.4311449 0.0000000 -0.0705383 0.0000000 2.7437373 0.0000000 -0.0627839 0.0000000 2.3707152 6 Ca 2.4311449 0.0000000 0.0705383 0.0000000 2.7437373 0.0000000 0.0627839 0.0000000 2.3707152 7 Ca 2.4311449 0.0000000 -0.0705383 0.0000000 2.7437373 0.0000000 -0.0627839 0.0000000 2.3707152 8 Ca 2.4311449 0.0000000 0.0705383 0.0000000 2.7437373 0.0000000 0.0627839 0.0000000 2.3707152 9 Sb -3.3021488 0.0000000 0.1377236 0.0000000 -3.6740335 0.0000000 -0.0793635 0.0000000 -3.2127847 10 Sb -3.3021488 0.0000000 0.1377236 0.0000000 -3.6740335 0.0000000 -0.0793635 0.0000000 -3.2127847 11 Sb -3.3021488 0.0000000 -0.1377236 0.0000000 -3.6740335 0.0000000 0.0793635 0.0000000 -3.2127847 12 Sb -3.3021488 0.0000000 -0.1377236 0.0000000 -3.6740335 0.0000000 0.0793635 0.0000000 -3.2127847 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.541 Solver_block: 200 / 240 - Time: 1.495 Solver_block: 240 / 240 - Time: 0.668 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.731 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:58:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:58:36]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.551627160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.615270149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.183831319999999 Atomic positions (fractional): 1 Li 0.34536675625304 0.25000000000000 0.42603332813599 6.941 2 Li 0.65463324374696 0.75000000000000 0.57396667186400 6.941 3 Li 0.15463324374696 0.75000000000000 0.92603332813600 6.941 4 Li 0.84536675625304 0.25000000000000 0.07396667186401 6.941 5 Ca 0.99218291249197 0.25000000000000 0.70439891252141 40.078 6 Ca 0.49218291249197 0.25000000000000 0.79560108747859 40.078 7 Ca 0.00781708750803 0.75000000000000 0.29560108747859 40.078 8 Ca 0.50781708750803 0.75000000000000 0.20439891252141 40.078 9 Sb 0.22946468978188 0.25000000000000 0.09775532807854 121.760 10 Sb 0.77053531021812 0.75000000000000 0.90224467192146 121.760 11 Sb 0.72946468978188 0.25000000000000 0.40224467192146 121.760 12 Sb 0.27053531021812 0.75000000000000 0.59775532807854 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.103254320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.845810449999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.367662639999999 Atomic positions (fractional): 1 Li 0.17268337812652 0.08333333333333 0.21301666406800 6.941 > 1 2 Li 0.67268337812652 0.08333333333333 0.21301666406800 6.941 > 1 3 Li 0.17268337812652 0.41666666666667 0.21301666406800 6.941 > 1 4 Li 0.67268337812652 0.41666666666667 0.21301666406800 6.941 > 1 5 Li 0.17268337812652 0.75000000000000 0.21301666406800 6.941 > 1 6 Li 0.67268337812652 0.75000000000000 0.21301666406800 6.941 > 1 7 Li 0.17268337812652 0.08333333333333 0.71301666406800 6.941 > 1 8 Li 0.67268337812652 0.08333333333333 0.71301666406800 6.941 > 1 9 Li 0.17268337812652 0.41666666666667 0.71301666406800 6.941 > 1 10 Li 0.67268337812652 0.41666666666667 0.71301666406800 6.941 > 1 11 Li 0.17268337812652 0.75000000000000 0.71301666406800 6.941 > 1 12 Li 0.67268337812652 0.75000000000000 0.71301666406800 6.941 > 1 13 Li 0.32731662187348 0.25000000000000 0.28698333593200 6.941 > 13 14 Li 0.82731662187348 0.25000000000000 0.28698333593200 6.941 > 13 15 Li 0.32731662187348 0.58333333333333 0.28698333593200 6.941 > 13 16 Li 0.82731662187348 0.58333333333333 0.28698333593200 6.941 > 13 17 Li 0.32731662187348 0.91666666666667 0.28698333593200 6.941 > 13 18 Li 0.82731662187348 0.91666666666667 0.28698333593200 6.941 > 13 19 Li 0.32731662187348 0.25000000000000 0.78698333593200 6.941 > 13 20 Li 0.82731662187348 0.25000000000000 0.78698333593200 6.941 > 13 21 Li 0.32731662187348 0.58333333333333 0.78698333593200 6.941 > 13 22 Li 0.82731662187348 0.58333333333333 0.78698333593200 6.941 > 13 23 Li 0.32731662187348 0.91666666666667 0.78698333593200 6.941 > 13 24 Li 0.82731662187348 0.91666666666667 0.78698333593200 6.941 > 13 25 Li 0.07731662187348 0.25000000000000 0.46301666406800 6.941 > 25 26 Li 0.57731662187348 0.25000000000000 0.46301666406800 6.941 > 25 27 Li 0.07731662187348 0.58333333333333 0.46301666406800 6.941 > 25 28 Li 0.57731662187348 0.58333333333333 0.46301666406800 6.941 > 25 29 Li 0.07731662187348 0.91666666666667 0.46301666406800 6.941 > 25 30 Li 0.57731662187348 0.91666666666667 0.46301666406800 6.941 > 25 31 Li 0.07731662187348 0.25000000000000 0.96301666406800 6.941 > 25 32 Li 0.57731662187348 0.25000000000000 0.96301666406800 6.941 > 25 33 Li 0.07731662187348 0.58333333333333 0.96301666406800 6.941 > 25 34 Li 0.57731662187348 0.58333333333333 0.96301666406800 6.941 > 25 35 Li 0.07731662187348 0.91666666666667 0.96301666406800 6.941 > 25 36 Li 0.57731662187348 0.91666666666667 0.96301666406800 6.941 > 25 37 Li 0.42268337812652 0.08333333333333 0.03698333593200 6.941 > 37 38 Li 0.92268337812652 0.08333333333333 0.03698333593200 6.941 > 37 39 Li 0.42268337812652 0.41666666666667 0.03698333593200 6.941 > 37 40 Li 0.92268337812652 0.41666666666667 0.03698333593200 6.941 > 37 41 Li 0.42268337812652 0.75000000000000 0.03698333593200 6.941 > 37 42 Li 0.92268337812652 0.75000000000000 0.03698333593200 6.941 > 37 43 Li 0.42268337812652 0.08333333333333 0.53698333593200 6.941 > 37 44 Li 0.92268337812652 0.08333333333333 0.53698333593200 6.941 > 37 45 Li 0.42268337812652 0.41666666666667 0.53698333593200 6.941 > 37 46 Li 0.92268337812652 0.41666666666667 0.53698333593200 6.941 > 37 47 Li 0.42268337812652 0.75000000000000 0.53698333593200 6.941 > 37 48 Li 0.92268337812652 0.75000000000000 0.53698333593200 6.941 > 37 49 Ca 0.49609145624599 0.08333333333333 0.35219945626070 40.078 > 49 50 Ca 0.99609145624599 0.08333333333333 0.35219945626070 40.078 > 49 51 Ca 0.49609145624599 0.41666666666667 0.35219945626070 40.078 > 49 52 Ca 0.99609145624599 0.41666666666667 0.35219945626070 40.078 > 49 53 Ca 0.49609145624599 0.75000000000000 0.35219945626070 40.078 > 49 54 Ca 0.99609145624599 0.75000000000000 0.35219945626070 40.078 > 49 55 Ca 0.49609145624599 0.08333333333333 0.85219945626070 40.078 > 49 56 Ca 0.99609145624599 0.08333333333333 0.85219945626070 40.078 > 49 57 Ca 0.49609145624599 0.41666666666667 0.85219945626070 40.078 > 49 58 Ca 0.99609145624599 0.41666666666667 0.85219945626070 40.078 > 49 59 Ca 0.49609145624599 0.75000000000000 0.85219945626070 40.078 > 49 60 Ca 0.99609145624599 0.75000000000000 0.85219945626070 40.078 > 49 61 Ca 0.24609145624599 0.08333333333333 0.39780054373930 40.078 > 61 62 Ca 0.74609145624599 0.08333333333333 0.39780054373930 40.078 > 61 63 Ca 0.24609145624599 0.41666666666667 0.39780054373930 40.078 > 61 64 Ca 0.74609145624599 0.41666666666667 0.39780054373930 40.078 > 61 65 Ca 0.24609145624599 0.75000000000000 0.39780054373930 40.078 > 61 66 Ca 0.74609145624599 0.75000000000000 0.39780054373930 40.078 > 61 67 Ca 0.24609145624599 0.08333333333333 0.89780054373930 40.078 > 61 68 Ca 0.74609145624599 0.08333333333333 0.89780054373930 40.078 > 61 69 Ca 0.24609145624599 0.41666666666667 0.89780054373930 40.078 > 61 70 Ca 0.74609145624599 0.41666666666667 0.89780054373930 40.078 > 61 71 Ca 0.24609145624599 0.75000000000000 0.89780054373930 40.078 > 61 72 Ca 0.74609145624599 0.75000000000000 0.89780054373930 40.078 > 61 73 Ca 0.00390854375401 0.25000000000000 0.14780054373930 40.078 > 73 74 Ca 0.50390854375401 0.25000000000000 0.14780054373930 40.078 > 73 75 Ca 0.00390854375401 0.58333333333333 0.14780054373930 40.078 > 73 76 Ca 0.50390854375401 0.58333333333333 0.14780054373930 40.078 > 73 77 Ca 0.00390854375401 0.91666666666667 0.14780054373930 40.078 > 73 78 Ca 0.50390854375401 0.91666666666667 0.14780054373930 40.078 > 73 79 Ca 0.00390854375401 0.25000000000000 0.64780054373930 40.078 > 73 80 Ca 0.50390854375401 0.25000000000000 0.64780054373930 40.078 > 73 81 Ca 0.00390854375401 0.58333333333333 0.64780054373930 40.078 > 73 82 Ca 0.50390854375401 0.58333333333333 0.64780054373930 40.078 > 73 83 Ca 0.00390854375401 0.91666666666667 0.64780054373930 40.078 > 73 84 Ca 0.50390854375401 0.91666666666667 0.64780054373930 40.078 > 73 85 Ca 0.25390854375401 0.25000000000000 0.10219945626070 40.078 > 85 86 Ca 0.75390854375401 0.25000000000000 0.10219945626070 40.078 > 85 87 Ca 0.25390854375401 0.58333333333333 0.10219945626070 40.078 > 85 88 Ca 0.75390854375401 0.58333333333333 0.10219945626070 40.078 > 85 89 Ca 0.25390854375401 0.91666666666667 0.10219945626070 40.078 > 85 90 Ca 0.75390854375401 0.91666666666667 0.10219945626070 40.078 > 85 91 Ca 0.25390854375401 0.25000000000000 0.60219945626070 40.078 > 85 92 Ca 0.75390854375401 0.25000000000000 0.60219945626070 40.078 > 85 93 Ca 0.25390854375401 0.58333333333333 0.60219945626070 40.078 > 85 94 Ca 0.75390854375401 0.58333333333333 0.60219945626070 40.078 > 85 95 Ca 0.25390854375401 0.91666666666667 0.60219945626070 40.078 > 85 96 Ca 0.75390854375401 0.91666666666667 0.60219945626070 40.078 > 85 97 Sb 0.11473234489094 0.08333333333333 0.04887766403927 121.760 > 97 98 Sb 0.61473234489094 0.08333333333333 0.04887766403927 121.760 > 97 99 Sb 0.11473234489094 0.41666666666667 0.04887766403927 121.760 > 97 100 Sb 0.61473234489094 0.41666666666667 0.04887766403927 121.760 > 97 101 Sb 0.11473234489094 0.75000000000000 0.04887766403927 121.760 > 97 102 Sb 0.61473234489094 0.75000000000000 0.04887766403927 121.760 > 97 103 Sb 0.11473234489094 0.08333333333333 0.54887766403927 121.760 > 97 104 Sb 0.61473234489094 0.08333333333333 0.54887766403927 121.760 > 97 105 Sb 0.11473234489094 0.41666666666667 0.54887766403927 121.760 > 97 106 Sb 0.61473234489094 0.41666666666667 0.54887766403927 121.760 > 97 107 Sb 0.11473234489094 0.75000000000000 0.54887766403927 121.760 > 97 108 Sb 0.61473234489094 0.75000000000000 0.54887766403927 121.760 > 97 109 Sb 0.38526765510906 0.25000000000000 0.45112233596073 121.760 > 109 110 Sb 0.88526765510906 0.25000000000000 0.45112233596073 121.760 > 109 111 Sb 0.38526765510906 0.58333333333333 0.45112233596073 121.760 > 109 112 Sb 0.88526765510906 0.58333333333333 0.45112233596073 121.760 > 109 113 Sb 0.38526765510906 0.91666666666667 0.45112233596073 121.760 > 109 114 Sb 0.88526765510906 0.91666666666667 0.45112233596073 121.760 > 109 115 Sb 0.38526765510906 0.25000000000000 0.95112233596073 121.760 > 109 116 Sb 0.88526765510906 0.25000000000000 0.95112233596073 121.760 > 109 117 Sb 0.38526765510906 0.58333333333333 0.95112233596073 121.760 > 109 118 Sb 0.88526765510906 0.58333333333333 0.95112233596073 121.760 > 109 119 Sb 0.38526765510906 0.91666666666667 0.95112233596073 121.760 > 109 120 Sb 0.88526765510906 0.91666666666667 0.95112233596073 121.760 > 109 121 Sb 0.36473234489094 0.08333333333333 0.20112233596073 121.760 > 121 122 Sb 0.86473234489094 0.08333333333333 0.20112233596073 121.760 > 121 123 Sb 0.36473234489094 0.41666666666667 0.20112233596073 121.760 > 121 124 Sb 0.86473234489094 0.41666666666667 0.20112233596073 121.760 > 121 125 Sb 0.36473234489094 0.75000000000000 0.20112233596073 121.760 > 121 126 Sb 0.86473234489094 0.75000000000000 0.20112233596073 121.760 > 121 127 Sb 0.36473234489094 0.08333333333333 0.70112233596073 121.760 > 121 128 Sb 0.86473234489094 0.08333333333333 0.70112233596073 121.760 > 121 129 Sb 0.36473234489094 0.41666666666667 0.70112233596073 121.760 > 121 130 Sb 0.86473234489094 0.41666666666667 0.70112233596073 121.760 > 121 131 Sb 0.36473234489094 0.75000000000000 0.70112233596073 121.760 > 121 132 Sb 0.86473234489094 0.75000000000000 0.70112233596073 121.760 > 121 133 Sb 0.13526765510906 0.25000000000000 0.29887766403927 121.760 > 133 134 Sb 0.63526765510906 0.25000000000000 0.29887766403927 121.760 > 133 135 Sb 0.13526765510906 0.58333333333333 0.29887766403927 121.760 > 133 136 Sb 0.63526765510906 0.58333333333333 0.29887766403927 121.760 > 133 137 Sb 0.13526765510906 0.91666666666667 0.29887766403927 121.760 > 133 138 Sb 0.63526765510906 0.91666666666667 0.29887766403927 121.760 > 133 139 Sb 0.13526765510906 0.25000000000000 0.79887766403927 121.760 > 133 140 Sb 0.63526765510906 0.25000000000000 0.79887766403927 121.760 > 133 141 Sb 0.13526765510906 0.58333333333333 0.79887766403927 121.760 > 133 142 Sb 0.63526765510906 0.58333333333333 0.79887766403927 121.760 > 133 143 Sb 0.13526765510906 0.91666666666667 0.79887766403927 121.760 > 133 144 Sb 0.63526765510906 0.91666666666667 0.79887766403927 121.760 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3136336 0.0000000 0.0000000 0.0000000 13.4311962 0.0000000 0.0000000 0.0000000 11.5725826 -------------------------- Born effective charges -------------------------- 1 Li 0.8710039 0.0000000 0.0617562 0.0000000 0.9302963 0.0000000 0.0272921 0.0000000 0.8420696 2 Li 0.8710039 0.0000000 0.0617562 0.0000000 0.9302963 0.0000000 0.0272921 0.0000000 0.8420696 3 Li 0.8710039 0.0000000 -0.0617562 0.0000000 0.9302963 0.0000000 -0.0272921 0.0000000 0.8420696 4 Li 0.8710039 0.0000000 -0.0617562 0.0000000 0.9302963 0.0000000 -0.0272921 0.0000000 0.8420696 5 Ca 2.4311449 0.0000000 -0.0705383 0.0000000 2.7437373 0.0000000 -0.0627839 0.0000000 2.3707152 6 Ca 2.4311449 0.0000000 0.0705383 0.0000000 2.7437373 0.0000000 0.0627839 0.0000000 2.3707152 7 Ca 2.4311449 0.0000000 -0.0705383 0.0000000 2.7437373 0.0000000 -0.0627839 0.0000000 2.3707152 8 Ca 2.4311449 0.0000000 0.0705383 0.0000000 2.7437373 0.0000000 0.0627839 0.0000000 2.3707152 9 Sb -3.3021488 0.0000000 0.1377236 0.0000000 -3.6740335 0.0000000 -0.0793635 0.0000000 -3.2127847 10 Sb -3.3021488 0.0000000 0.1377236 0.0000000 -3.6740335 0.0000000 -0.0793635 0.0000000 -3.2127847 11 Sb -3.3021488 0.0000000 -0.1377236 0.0000000 -3.6740335 0.0000000 0.0793635 0.0000000 -3.2127847 12 Sb -3.3021488 0.0000000 -0.1377236 0.0000000 -3.6740335 0.0000000 0.0793635 0.0000000 -3.2127847 ---------------------------------------------------------------------------- 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[ 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] 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 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:58:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:58:52]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.551627160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.615270149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.183831319999999 Atomic positions (fractional): 1 Li 0.34536675625304 0.25000000000000 0.42603332813599 6.941 2 Li 0.65463324374696 0.75000000000000 0.57396667186400 6.941 3 Li 0.15463324374696 0.75000000000000 0.92603332813600 6.941 4 Li 0.84536675625304 0.25000000000000 0.07396667186401 6.941 5 Ca 0.99218291249197 0.25000000000000 0.70439891252141 40.078 6 Ca 0.49218291249197 0.25000000000000 0.79560108747859 40.078 7 Ca 0.00781708750803 0.75000000000000 0.29560108747859 40.078 8 Ca 0.50781708750803 0.75000000000000 0.20439891252141 40.078 9 Sb 0.22946468978188 0.25000000000000 0.09775532807854 121.760 10 Sb 0.77053531021812 0.75000000000000 0.90224467192146 121.760 11 Sb 0.72946468978188 0.25000000000000 0.40224467192146 121.760 12 Sb 0.27053531021812 0.75000000000000 0.59775532807854 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.103254320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.845810449999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.367662639999999 Atomic positions (fractional): 1 Li 0.17268337812652 0.08333333333333 0.21301666406800 6.941 > 1 2 Li 0.67268337812652 0.08333333333333 0.21301666406800 6.941 > 1 3 Li 0.17268337812652 0.41666666666667 0.21301666406800 6.941 > 1 4 Li 0.67268337812652 0.41666666666667 0.21301666406800 6.941 > 1 5 Li 0.17268337812652 0.75000000000000 0.21301666406800 6.941 > 1 6 Li 0.67268337812652 0.75000000000000 0.21301666406800 6.941 > 1 7 Li 0.17268337812652 0.08333333333333 0.71301666406800 6.941 > 1 8 Li 0.67268337812652 0.08333333333333 0.71301666406800 6.941 > 1 9 Li 0.17268337812652 0.41666666666667 0.71301666406800 6.941 > 1 10 Li 0.67268337812652 0.41666666666667 0.71301666406800 6.941 > 1 11 Li 0.17268337812652 0.75000000000000 0.71301666406800 6.941 > 1 12 Li 0.67268337812652 0.75000000000000 0.71301666406800 6.941 > 1 13 Li 0.32731662187348 0.25000000000000 0.28698333593200 6.941 > 13 14 Li 0.82731662187348 0.25000000000000 0.28698333593200 6.941 > 13 15 Li 0.32731662187348 0.58333333333333 0.28698333593200 6.941 > 13 16 Li 0.82731662187348 0.58333333333333 0.28698333593200 6.941 > 13 17 Li 0.32731662187348 0.91666666666667 0.28698333593200 6.941 > 13 18 Li 0.82731662187348 0.91666666666667 0.28698333593200 6.941 > 13 19 Li 0.32731662187348 0.25000000000000 0.78698333593200 6.941 > 13 20 Li 0.82731662187348 0.25000000000000 0.78698333593200 6.941 > 13 21 Li 0.32731662187348 0.58333333333333 0.78698333593200 6.941 > 13 22 Li 0.82731662187348 0.58333333333333 0.78698333593200 6.941 > 13 23 Li 0.32731662187348 0.91666666666667 0.78698333593200 6.941 > 13 24 Li 0.82731662187348 0.91666666666667 0.78698333593200 6.941 > 13 25 Li 0.07731662187348 0.25000000000000 0.46301666406800 6.941 > 25 26 Li 0.57731662187348 0.25000000000000 0.46301666406800 6.941 > 25 27 Li 0.07731662187348 0.58333333333333 0.46301666406800 6.941 > 25 28 Li 0.57731662187348 0.58333333333333 0.46301666406800 6.941 > 25 29 Li 0.07731662187348 0.91666666666667 0.46301666406800 6.941 > 25 30 Li 0.57731662187348 0.91666666666667 0.46301666406800 6.941 > 25 31 Li 0.07731662187348 0.25000000000000 0.96301666406800 6.941 > 25 32 Li 0.57731662187348 0.25000000000000 0.96301666406800 6.941 > 25 33 Li 0.07731662187348 0.58333333333333 0.96301666406800 6.941 > 25 34 Li 0.57731662187348 0.58333333333333 0.96301666406800 6.941 > 25 35 Li 0.07731662187348 0.91666666666667 0.96301666406800 6.941 > 25 36 Li 0.57731662187348 0.91666666666667 0.96301666406800 6.941 > 25 37 Li 0.42268337812652 0.08333333333333 0.03698333593200 6.941 > 37 38 Li 0.92268337812652 0.08333333333333 0.03698333593200 6.941 > 37 39 Li 0.42268337812652 0.41666666666667 0.03698333593200 6.941 > 37 40 Li 0.92268337812652 0.41666666666667 0.03698333593200 6.941 > 37 41 Li 0.42268337812652 0.75000000000000 0.03698333593200 6.941 > 37 42 Li 0.92268337812652 0.75000000000000 0.03698333593200 6.941 > 37 43 Li 0.42268337812652 0.08333333333333 0.53698333593200 6.941 > 37 44 Li 0.92268337812652 0.08333333333333 0.53698333593200 6.941 > 37 45 Li 0.42268337812652 0.41666666666667 0.53698333593200 6.941 > 37 46 Li 0.92268337812652 0.41666666666667 0.53698333593200 6.941 > 37 47 Li 0.42268337812652 0.75000000000000 0.53698333593200 6.941 > 37 48 Li 0.92268337812652 0.75000000000000 0.53698333593200 6.941 > 37 49 Ca 0.49609145624599 0.08333333333333 0.35219945626070 40.078 > 49 50 Ca 0.99609145624599 0.08333333333333 0.35219945626070 40.078 > 49 51 Ca 0.49609145624599 0.41666666666667 0.35219945626070 40.078 > 49 52 Ca 0.99609145624599 0.41666666666667 0.35219945626070 40.078 > 49 53 Ca 0.49609145624599 0.75000000000000 0.35219945626070 40.078 > 49 54 Ca 0.99609145624599 0.75000000000000 0.35219945626070 40.078 > 49 55 Ca 0.49609145624599 0.08333333333333 0.85219945626070 40.078 > 49 56 Ca 0.99609145624599 0.08333333333333 0.85219945626070 40.078 > 49 57 Ca 0.49609145624599 0.41666666666667 0.85219945626070 40.078 > 49 58 Ca 0.99609145624599 0.41666666666667 0.85219945626070 40.078 > 49 59 Ca 0.49609145624599 0.75000000000000 0.85219945626070 40.078 > 49 60 Ca 0.99609145624599 0.75000000000000 0.85219945626070 40.078 > 49 61 Ca 0.24609145624599 0.08333333333333 0.39780054373930 40.078 > 61 62 Ca 0.74609145624599 0.08333333333333 0.39780054373930 40.078 > 61 63 Ca 0.24609145624599 0.41666666666667 0.39780054373930 40.078 > 61 64 Ca 0.74609145624599 0.41666666666667 0.39780054373930 40.078 > 61 65 Ca 0.24609145624599 0.75000000000000 0.39780054373930 40.078 > 61 66 Ca 0.74609145624599 0.75000000000000 0.39780054373930 40.078 > 61 67 Ca 0.24609145624599 0.08333333333333 0.89780054373930 40.078 > 61 68 Ca 0.74609145624599 0.08333333333333 0.89780054373930 40.078 > 61 69 Ca 0.24609145624599 0.41666666666667 0.89780054373930 40.078 > 61 70 Ca 0.74609145624599 0.41666666666667 0.89780054373930 40.078 > 61 71 Ca 0.24609145624599 0.75000000000000 0.89780054373930 40.078 > 61 72 Ca 0.74609145624599 0.75000000000000 0.89780054373930 40.078 > 61 73 Ca 0.00390854375401 0.25000000000000 0.14780054373930 40.078 > 73 74 Ca 0.50390854375401 0.25000000000000 0.14780054373930 40.078 > 73 75 Ca 0.00390854375401 0.58333333333333 0.14780054373930 40.078 > 73 76 Ca 0.50390854375401 0.58333333333333 0.14780054373930 40.078 > 73 77 Ca 0.00390854375401 0.91666666666667 0.14780054373930 40.078 > 73 78 Ca 0.50390854375401 0.91666666666667 0.14780054373930 40.078 > 73 79 Ca 0.00390854375401 0.25000000000000 0.64780054373930 40.078 > 73 80 Ca 0.50390854375401 0.25000000000000 0.64780054373930 40.078 > 73 81 Ca 0.00390854375401 0.58333333333333 0.64780054373930 40.078 > 73 82 Ca 0.50390854375401 0.58333333333333 0.64780054373930 40.078 > 73 83 Ca 0.00390854375401 0.91666666666667 0.64780054373930 40.078 > 73 84 Ca 0.50390854375401 0.91666666666667 0.64780054373930 40.078 > 73 85 Ca 0.25390854375401 0.25000000000000 0.10219945626070 40.078 > 85 86 Ca 0.75390854375401 0.25000000000000 0.10219945626070 40.078 > 85 87 Ca 0.25390854375401 0.58333333333333 0.10219945626070 40.078 > 85 88 Ca 0.75390854375401 0.58333333333333 0.10219945626070 40.078 > 85 89 Ca 0.25390854375401 0.91666666666667 0.10219945626070 40.078 > 85 90 Ca 0.75390854375401 0.91666666666667 0.10219945626070 40.078 > 85 91 Ca 0.25390854375401 0.25000000000000 0.60219945626070 40.078 > 85 92 Ca 0.75390854375401 0.25000000000000 0.60219945626070 40.078 > 85 93 Ca 0.25390854375401 0.58333333333333 0.60219945626070 40.078 > 85 94 Ca 0.75390854375401 0.58333333333333 0.60219945626070 40.078 > 85 95 Ca 0.25390854375401 0.91666666666667 0.60219945626070 40.078 > 85 96 Ca 0.75390854375401 0.91666666666667 0.60219945626070 40.078 > 85 97 Sb 0.11473234489094 0.08333333333333 0.04887766403927 121.760 > 97 98 Sb 0.61473234489094 0.08333333333333 0.04887766403927 121.760 > 97 99 Sb 0.11473234489094 0.41666666666667 0.04887766403927 121.760 > 97 100 Sb 0.61473234489094 0.41666666666667 0.04887766403927 121.760 > 97 101 Sb 0.11473234489094 0.75000000000000 0.04887766403927 121.760 > 97 102 Sb 0.61473234489094 0.75000000000000 0.04887766403927 121.760 > 97 103 Sb 0.11473234489094 0.08333333333333 0.54887766403927 121.760 > 97 104 Sb 0.61473234489094 0.08333333333333 0.54887766403927 121.760 > 97 105 Sb 0.11473234489094 0.41666666666667 0.54887766403927 121.760 > 97 106 Sb 0.61473234489094 0.41666666666667 0.54887766403927 121.760 > 97 107 Sb 0.11473234489094 0.75000000000000 0.54887766403927 121.760 > 97 108 Sb 0.61473234489094 0.75000000000000 0.54887766403927 121.760 > 97 109 Sb 0.38526765510906 0.25000000000000 0.45112233596073 121.760 > 109 110 Sb 0.88526765510906 0.25000000000000 0.45112233596073 121.760 > 109 111 Sb 0.38526765510906 0.58333333333333 0.45112233596073 121.760 > 109 112 Sb 0.88526765510906 0.58333333333333 0.45112233596073 121.760 > 109 113 Sb 0.38526765510906 0.91666666666667 0.45112233596073 121.760 > 109 114 Sb 0.88526765510906 0.91666666666667 0.45112233596073 121.760 > 109 115 Sb 0.38526765510906 0.25000000000000 0.95112233596073 121.760 > 109 116 Sb 0.88526765510906 0.25000000000000 0.95112233596073 121.760 > 109 117 Sb 0.38526765510906 0.58333333333333 0.95112233596073 121.760 > 109 118 Sb 0.88526765510906 0.58333333333333 0.95112233596073 121.760 > 109 119 Sb 0.38526765510906 0.91666666666667 0.95112233596073 121.760 > 109 120 Sb 0.88526765510906 0.91666666666667 0.95112233596073 121.760 > 109 121 Sb 0.36473234489094 0.08333333333333 0.20112233596073 121.760 > 121 122 Sb 0.86473234489094 0.08333333333333 0.20112233596073 121.760 > 121 123 Sb 0.36473234489094 0.41666666666667 0.20112233596073 121.760 > 121 124 Sb 0.86473234489094 0.41666666666667 0.20112233596073 121.760 > 121 125 Sb 0.36473234489094 0.75000000000000 0.20112233596073 121.760 > 121 126 Sb 0.86473234489094 0.75000000000000 0.20112233596073 121.760 > 121 127 Sb 0.36473234489094 0.08333333333333 0.70112233596073 121.760 > 121 128 Sb 0.86473234489094 0.08333333333333 0.70112233596073 121.760 > 121 129 Sb 0.36473234489094 0.41666666666667 0.70112233596073 121.760 > 121 130 Sb 0.86473234489094 0.41666666666667 0.70112233596073 121.760 > 121 131 Sb 0.36473234489094 0.75000000000000 0.70112233596073 121.760 > 121 132 Sb 0.86473234489094 0.75000000000000 0.70112233596073 121.760 > 121 133 Sb 0.13526765510906 0.25000000000000 0.29887766403927 121.760 > 133 134 Sb 0.63526765510906 0.25000000000000 0.29887766403927 121.760 > 133 135 Sb 0.13526765510906 0.58333333333333 0.29887766403927 121.760 > 133 136 Sb 0.63526765510906 0.58333333333333 0.29887766403927 121.760 > 133 137 Sb 0.13526765510906 0.91666666666667 0.29887766403927 121.760 > 133 138 Sb 0.63526765510906 0.91666666666667 0.29887766403927 121.760 > 133 139 Sb 0.13526765510906 0.25000000000000 0.79887766403927 121.760 > 133 140 Sb 0.63526765510906 0.25000000000000 0.79887766403927 121.760 > 133 141 Sb 0.13526765510906 0.58333333333333 0.79887766403927 121.760 > 133 142 Sb 0.63526765510906 0.58333333333333 0.79887766403927 121.760 > 133 143 Sb 0.13526765510906 0.91666666666667 0.79887766403927 121.760 > 133 144 Sb 0.63526765510906 0.91666666666667 0.79887766403927 121.760 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.3136336 0.0000000 0.0000000 0.0000000 13.4311962 0.0000000 0.0000000 0.0000000 11.5725826 -------------------------- Born effective charges -------------------------- 1 Li 0.8710039 0.0000000 0.0617562 0.0000000 0.9302963 0.0000000 0.0272921 0.0000000 0.8420696 2 Li 0.8710039 0.0000000 0.0617562 0.0000000 0.9302963 0.0000000 0.0272921 0.0000000 0.8420696 3 Li 0.8710039 0.0000000 -0.0617562 0.0000000 0.9302963 0.0000000 -0.0272921 0.0000000 0.8420696 4 Li 0.8710039 0.0000000 -0.0617562 0.0000000 0.9302963 0.0000000 -0.0272921 0.0000000 0.8420696 5 Ca 2.4311449 0.0000000 -0.0705383 0.0000000 2.7437373 0.0000000 -0.0627839 0.0000000 2.3707152 6 Ca 2.4311449 0.0000000 0.0705383 0.0000000 2.7437373 0.0000000 0.0627839 0.0000000 2.3707152 7 Ca 2.4311449 0.0000000 -0.0705383 0.0000000 2.7437373 0.0000000 -0.0627839 0.0000000 2.3707152 8 Ca 2.4311449 0.0000000 0.0705383 0.0000000 2.7437373 0.0000000 0.0627839 0.0000000 2.3707152 9 Sb -3.3021488 0.0000000 0.1377236 0.0000000 -3.6740335 0.0000000 -0.0793635 0.0000000 -3.2127847 10 Sb -3.3021488 0.0000000 0.1377236 0.0000000 -3.6740335 0.0000000 -0.0793635 0.0000000 -3.2127847 11 Sb -3.3021488 0.0000000 -0.1377236 0.0000000 -3.6740335 0.0000000 0.0793635 0.0000000 -3.2127847 12 Sb -3.3021488 0.0000000 -0.1377236 0.0000000 -3.6740335 0.0000000 0.0793635 0.0000000 -3.2127847 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 11 6 ] 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: 0.63, Number of G-points: 299, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 7.764 ( 0.000 0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 8.068 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 10.512 ( 0.000 0.000 0.000) 0.000 10.710 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 10.807 ( 0.000 0.000 0.000) 0.000 10.831 ( 0.000 0.000 0.000) 0.000 10.837 ( 0.000 0.000 0.000) 0.000 10.880 ( 0.000 0.000 0.000) 0.000 11.058 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 25.329 0.000 0.000) 25.329 0.549 ( 28.546 0.000 0.000) 28.546 0.840 ( 42.580 0.000 0.000) 42.580 1.891 ( -2.149 0.000 0.000) 2.149 2.497 ( -10.441 0.000 0.000) 10.441 2.502 ( -11.444 0.000 0.000) 11.444 2.522 ( -9.094 0.000 0.000) 9.094 2.583 ( 1.476 0.000 0.000) 1.476 2.681 ( 0.810 0.000 0.000) 0.810 3.095 ( 7.408 0.000 0.000) 7.408 3.102 ( 6.598 0.000 0.000) 6.598 3.193 ( -5.744 0.000 0.000) 5.744 4.004 ( 5.497 0.000 0.000) 5.497 4.067 ( 0.395 0.000 0.000) 0.395 4.142 ( 3.391 0.000 0.000) 3.391 4.202 ( -2.234 0.000 0.000) 2.234 4.243 ( 0.277 0.000 0.000) 0.277 4.281 ( 3.031 0.000 0.000) 3.031 4.356 ( 0.445 0.000 0.000) 0.445 4.571 ( -0.793 0.000 0.000) 0.793 4.943 ( -5.951 0.000 0.000) 5.951 5.302 ( -9.092 0.000 0.000) 9.092 5.606 ( 6.125 0.000 0.000) 6.125 6.153 ( 3.507 0.000 0.000) 3.507 7.806 ( -0.491 0.000 0.000) 0.491 8.007 ( -3.157 0.000 0.000) 3.157 8.178 ( 5.750 0.000 0.000) 5.750 8.494 ( 0.885 0.000 0.000) 0.885 10.524 ( 1.180 0.000 0.000) 1.180 10.716 ( 0.566 0.000 0.000) 0.566 10.753 ( -2.629 0.000 0.000) 2.629 10.803 ( -0.430 0.000 0.000) 0.430 10.831 ( -0.019 0.000 0.000) 0.019 10.836 ( -0.073 0.000 0.000) 0.073 10.918 ( 3.713 0.000 0.000) 3.713 11.088 ( 2.644 0.000 0.000) 2.644 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 21.594 0.000 0.000) 21.594 1.072 ( 26.541 0.000 0.000) 26.541 1.536 ( 24.139 0.000 0.000) 24.139 1.864 ( 5.326 0.000 0.000) 5.326 2.290 ( -15.173 0.000 0.000) 15.173 2.298 ( -9.470 0.000 0.000) 9.470 2.301 ( -8.632 0.000 0.000) 8.632 2.619 ( 2.165 0.000 0.000) 2.165 2.690 ( 0.151 0.000 0.000) 0.151 3.025 ( -11.915 0.000 0.000) 11.915 3.212 ( 4.593 0.000 0.000) 4.593 3.215 ( 4.630 0.000 0.000) 4.630 4.009 ( -1.133 0.000 0.000) 1.133 4.143 ( -3.847 0.000 0.000) 3.847 4.212 ( 3.276 0.000 0.000) 3.276 4.234 ( 13.325 0.000 0.000) 13.325 4.250 ( 0.396 0.000 0.000) 0.396 4.361 ( 5.498 0.000 0.000) 5.498 4.377 ( 1.959 0.000 0.000) 1.959 4.547 ( -1.878 0.000 0.000) 1.878 4.796 ( -8.960 0.000 0.000) 8.960 5.090 ( -12.871 0.000 0.000) 12.871 5.761 ( 9.644 0.000 0.000) 9.644 6.186 ( -0.878 0.000 0.000) 0.878 7.808 ( 1.027 0.000 0.000) 1.027 7.953 ( -2.730 0.000 0.000) 2.730 8.293 ( 6.174 0.000 0.000) 6.174 8.504 ( -0.217 0.000 0.000) 0.217 10.554 ( 1.994 0.000 0.000) 1.994 10.698 ( -2.965 0.000 0.000) 2.965 10.731 ( 0.979 0.000 0.000) 0.979 10.791 ( -0.807 0.000 0.000) 0.807 10.831 ( -0.011 0.000 0.000) 0.011 10.834 ( -0.107 0.000 0.000) 0.107 11.007 ( 5.236 0.000 0.000) 5.236 11.136 ( 1.848 0.000 0.000) 1.848 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 16.097 0.000 0.000) 16.097 1.547 ( 23.538 0.000 0.000) 23.538 1.551 ( -10.126 0.000 0.000) 10.126 1.958 ( -19.791 0.000 0.000) 19.791 2.159 ( 0.089 0.000 0.000) 0.089 2.170 ( -3.521 0.000 0.000) 3.521 2.313 ( 23.211 0.000 0.000) 23.211 2.658 ( 1.829 0.000 0.000) 1.829 2.684 ( -0.841 0.000 0.000) 0.841 2.735 ( -18.931 0.000 0.000) 18.931 3.270 ( 1.595 0.000 0.000) 1.595 3.272 ( 1.380 0.000 0.000) 1.380 4.011 ( 1.587 0.000 0.000) 1.587 4.066 ( -3.912 0.000 0.000) 3.912 4.251 ( 0.911 0.000 0.000) 0.911 4.256 ( 0.160 0.000 0.000) 0.160 4.432 ( 3.635 0.000 0.000) 3.635 4.468 ( 8.272 0.000 0.000) 8.272 4.499 ( -3.140 0.000 0.000) 3.140 4.530 ( 14.794 0.000 0.000) 14.794 4.624 ( -8.776 0.000 0.000) 8.776 4.823 ( -15.167 0.000 0.000) 15.167 5.950 ( 9.838 0.000 0.000) 9.838 6.112 ( -6.681 0.000 0.000) 6.681 7.845 ( 2.647 0.000 0.000) 2.647 7.900 ( -2.932 0.000 0.000) 2.932 8.402 ( 5.084 0.000 0.000) 5.084 8.477 ( -2.721 0.000 0.000) 2.721 10.596 ( 2.396 0.000 0.000) 2.396 10.644 ( -2.665 0.000 0.000) 2.665 10.751 ( 1.149 0.000 0.000) 1.149 10.773 ( -1.072 0.000 0.000) 1.072 10.831 ( 0.035 0.000 0.000) 0.035 10.832 ( -0.088 0.000 0.000) 0.088 11.098 ( 3.950 0.000 0.000) 3.950 11.146 ( -0.963 0.000 0.000) 0.963 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 27.493 0.000) 27.493 0.608 ( 0.000 30.376 0.000) 30.376 0.850 ( 0.000 41.860 0.000) 41.860 1.939 ( 0.000 3.067 0.000) 3.067 2.607 ( 0.000 -1.237 0.000) 1.237 2.631 ( 0.000 1.066 0.000) 1.066 2.653 ( 0.000 0.621 0.000) 0.621 2.663 ( 0.000 9.070 0.000) 9.070 2.726 ( 0.000 6.027 0.000) 6.027 2.937 ( 0.000 -4.865 0.000) 4.865 3.048 ( 0.000 2.859 0.000) 2.859 3.219 ( 0.000 -2.784 0.000) 2.784 3.950 ( 0.000 1.396 0.000) 1.396 4.062 ( 0.000 0.840 0.000) 0.840 4.089 ( 0.000 -1.621 0.000) 1.621 4.173 ( 0.000 -4.764 0.000) 4.764 4.257 ( 0.000 0.652 0.000) 0.652 4.293 ( 0.000 3.891 0.000) 3.891 4.352 ( 0.000 3.518 0.000) 3.518 4.361 ( 0.000 0.478 0.000) 0.478 4.985 ( 0.000 -1.680 0.000) 1.680 5.355 ( 0.000 -4.267 0.000) 4.267 5.814 ( 0.000 -3.001 0.000) 3.001 6.074 ( 0.000 -3.470 0.000) 3.470 7.763 ( 0.000 -0.022 0.000) 0.022 7.827 ( 0.000 1.353 0.000) 1.353 8.056 ( 0.000 -1.219 0.000) 1.219 8.414 ( 0.000 -6.512 0.000) 6.512 10.522 ( 0.000 0.969 0.000) 0.969 10.731 ( 0.000 1.970 0.000) 1.970 10.770 ( 0.000 -1.106 0.000) 1.106 10.804 ( 0.000 -0.712 0.000) 0.712 10.871 ( 0.000 3.118 0.000) 3.118 10.872 ( 0.000 -0.285 0.000) 0.285 11.017 ( 0.000 -3.927 0.000) 3.927 11.117 ( 0.000 -0.373 0.000) 0.373 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.14 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 17.602 16.199 0.000) 23.922 0.772 ( 15.011 22.710 0.000) 27.223 1.224 ( 29.873 30.059 0.000) 42.378 1.920 ( -2.022 3.185 0.000) 3.773 2.483 ( -9.708 -0.923 0.000) 9.752 2.499 ( -11.594 -0.306 0.000) 11.598 2.576 ( -8.185 4.658 0.000) 9.418 2.677 ( 1.210 8.976 0.000) 9.057 2.724 ( 0.681 3.974 0.000) 4.032 3.053 ( 7.818 -4.021 0.000) 8.792 3.108 ( 4.701 0.573 0.000) 4.736 3.174 ( -4.634 -1.685 0.000) 4.931 4.007 ( -0.193 -0.779 0.000) 0.802 4.031 ( 5.392 -0.526 0.000) 5.417 4.113 ( 1.721 -2.725 0.000) 3.223 4.175 ( 0.741 -2.842 0.000) 2.937 4.188 ( 0.522 -1.167 0.000) 1.278 4.328 ( 0.908 7.196 0.000) 7.254 4.353 ( -0.795 -0.228 0.000) 0.827 4.621 ( 12.483 0.379 0.000) 12.489 4.934 ( -5.109 -0.954 0.000) 5.197 5.269 ( -8.281 -3.329 0.000) 8.925 5.657 ( -7.076 0.673 0.000) 7.108 6.105 ( 2.226 -4.870 0.000) 5.355 7.823 ( -0.147 1.712 0.000) 1.718 7.892 ( 5.499 -6.129 0.000) 8.234 8.111 ( 6.177 -2.620 0.000) 6.710 8.428 ( 1.169 -6.246 0.000) 6.354 10.532 ( 1.014 0.824 0.000) 1.306 10.735 ( 0.303 1.717 0.000) 1.744 10.742 ( -2.386 -0.957 0.000) 2.571 10.804 ( -0.135 -0.270 0.000) 0.302 10.869 ( -0.127 3.070 0.000) 3.073 10.905 ( 3.357 -0.870 0.000) 3.468 10.993 ( -7.363 7.014 0.000) 10.170 11.050 ( 2.827 -3.678 0.000) 4.639 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.29 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 17.022 13.670 0.000) 21.831 1.101 ( 23.462 4.664 0.000) 23.921 1.750 ( 12.459 17.869 0.000) 21.784 1.911 ( 12.087 5.616 0.000) 13.328 2.294 ( -9.378 0.056 0.000) 9.378 2.300 ( -8.210 -0.002 0.000) 8.210 2.349 ( -14.921 5.052 0.000) 15.753 2.706 ( 1.781 8.349 0.000) 8.537 2.742 ( 0.838 4.832 0.000) 4.905 3.028 ( -10.233 0.540 0.000) 10.247 3.172 ( 4.655 -3.744 0.000) 5.974 3.196 ( 3.452 -1.827 0.000) 3.906 3.985 ( -0.328 -2.244 0.000) 2.268 4.112 ( -1.827 -2.574 0.000) 3.157 4.209 ( 5.253 -4.013 0.000) 6.611 4.225 ( 3.863 0.335 0.000) 3.877 4.239 ( 9.969 0.562 0.000) 9.985 4.335 ( -0.795 -3.216 0.000) 3.313 4.352 ( 1.653 6.038 0.000) 6.260 4.714 ( -0.620 8.646 0.000) 8.668 4.813 ( -6.944 1.347 0.000) 7.074 5.071 ( -12.201 -2.002 0.000) 12.365 5.671 ( 7.061 -8.176 0.000) 10.803 6.114 ( -2.053 -7.174 0.000) 7.461 7.832 ( 1.226 2.288 0.000) 2.596 7.928 ( -0.185 -1.788 0.000) 1.798 8.245 ( 6.915 -3.835 0.000) 7.907 8.445 ( 0.264 -5.531 0.000) 5.537 10.559 ( 1.731 0.426 0.000) 1.783 10.689 ( -2.812 -0.890 0.000) 2.950 10.748 ( 0.788 1.537 0.000) 1.727 10.797 ( -0.604 0.292 0.000) 0.671 10.867 ( -0.029 3.136 0.000) 3.136 10.902 ( -2.518 5.400 0.000) 5.959 10.989 ( 4.863 -1.418 0.000) 5.066 11.101 ( 2.052 -3.328 0.000) 3.910 ======================= Grid point 10 (8/96) ======================= q-point: ( 0.43 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 12.790 7.549 0.000) 14.852 1.481 ( 10.084 0.037 0.000) 10.084 1.730 ( 3.118 10.787 0.000) 11.229 2.017 ( -18.803 5.415 0.000) 19.567 2.164 ( -1.592 0.311 0.000) 1.622 2.173 ( -3.624 0.333 0.000) 3.639 2.394 ( 22.503 8.558 0.000) 24.075 2.738 ( 1.407 7.574 0.000) 7.704 2.740 ( -4.320 5.387 0.000) 6.905 2.786 ( -12.469 5.217 0.000) 13.517 3.231 ( 1.668 -3.719 0.000) 4.076 3.238 ( 0.929 -3.362 0.000) 3.488 4.002 ( 2.141 -0.940 0.000) 2.339 4.059 ( -3.396 -0.713 0.000) 3.470 4.254 ( 1.636 -3.003 0.000) 3.420 4.272 ( 0.199 1.288 0.000) 1.304 4.345 ( 2.057 -5.535 0.000) 5.905 4.369 ( 0.298 0.876 0.000) 0.925 4.507 ( 14.458 0.128 0.000) 14.458 4.688 ( -0.140 8.077 0.000) 8.079 4.694 ( -5.435 4.413 0.000) 7.001 4.820 ( -13.571 -0.305 0.000) 13.574 5.848 ( 10.180 -9.924 0.000) 14.217 6.021 ( -7.504 -8.935 0.000) 11.668 7.867 ( 2.268 2.163 0.000) 3.134 7.908 ( -1.790 0.889 0.000) 1.999 8.359 ( 4.943 -3.930 0.000) 6.315 8.428 ( -2.241 -4.618 0.000) 5.134 10.596 ( 2.128 -0.080 0.000) 2.129 10.639 ( -2.453 -0.542 0.000) 2.512 10.764 ( 0.946 1.137 0.000) 1.479 10.782 ( -0.898 0.731 0.000) 1.158 10.868 ( 0.141 3.342 0.000) 3.344 10.875 ( -0.711 3.904 0.000) 3.969 11.073 ( 3.610 -2.232 0.000) 4.244 11.115 ( -0.684 -2.864 0.000) 2.944 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 26.562 0.000) 26.562 1.187 ( 0.000 28.155 0.000) 28.155 1.591 ( 0.000 29.715 0.000) 29.715 2.070 ( 0.000 13.335 0.000) 13.335 2.577 ( 0.000 -1.626 0.000) 1.626 2.657 ( 0.000 1.427 0.000) 1.427 2.670 ( 0.000 1.009 0.000) 1.009 2.777 ( 0.000 -6.353 0.000) 6.353 2.885 ( 0.000 9.530 0.000) 9.530 2.931 ( 0.000 12.777 0.000) 12.777 3.074 ( 0.000 -3.195 0.000) 3.195 3.179 ( 0.000 1.320 0.000) 1.320 3.985 ( 0.000 1.974 0.000) 1.974 4.050 ( 0.000 -2.164 0.000) 2.164 4.052 ( 0.000 -7.135 0.000) 7.135 4.079 ( 0.000 0.727 0.000) 0.727 4.276 ( 0.000 1.331 0.000) 1.331 4.342 ( 0.000 1.903 0.000) 1.903 4.365 ( 0.000 -0.048 0.000) 0.048 4.494 ( 0.000 9.387 0.000) 9.387 4.934 ( 0.000 -3.581 0.000) 3.581 5.241 ( 0.000 -6.763 0.000) 6.763 5.724 ( 0.000 -6.152 0.000) 6.152 5.959 ( 0.000 -8.418 0.000) 8.418 7.764 ( 0.000 0.137 0.000) 0.137 7.863 ( 0.000 2.202 0.000) 2.202 8.022 ( 0.000 -2.144 0.000) 2.144 8.260 ( 0.000 -8.250 0.000) 8.250 10.546 ( 0.000 1.354 0.000) 1.354 10.739 ( 0.000 -1.951 0.000) 1.951 10.765 ( 0.000 -3.008 0.000) 3.008 10.773 ( 0.000 1.317 0.000) 1.317 10.886 ( 0.000 1.582 0.000) 1.582 10.925 ( 0.000 -4.247 0.000) 4.247 10.945 ( 0.000 4.026 0.000) 4.026 11.107 ( 0.000 -0.679 0.000) 0.679 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.14 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 4.251 22.526 0.000) 22.924 1.258 ( 6.988 25.132 0.000) 26.086 1.804 ( 17.852 21.657 0.000) 28.066 2.069 ( 0.343 17.051 0.000) 17.055 2.468 ( -8.582 -0.466 0.000) 8.594 2.487 ( -11.551 -0.997 0.000) 11.594 2.670 ( -4.147 3.828 0.000) 5.644 2.817 ( -2.492 4.642 0.000) 5.269 2.887 ( 3.289 6.838 0.000) 7.588 2.975 ( 5.524 1.458 0.000) 5.713 3.102 ( 1.175 -1.266 0.000) 1.727 3.166 ( -1.274 1.671 0.000) 2.101 3.999 ( -4.860 0.604 0.000) 4.898 4.044 ( 0.450 -4.157 0.000) 4.181 4.054 ( 6.872 1.619 0.000) 7.060 4.096 ( 3.410 -4.654 0.000) 5.770 4.213 ( -1.077 2.741 0.000) 2.945 4.351 ( -1.462 0.112 0.000) 1.466 4.499 ( 0.593 9.452 0.000) 9.470 4.594 ( 15.524 -2.515 0.000) 15.726 4.901 ( -3.236 -2.585 0.000) 4.142 5.176 ( -6.571 -5.763 0.000) 8.740 5.607 ( -9.894 -5.154 0.000) 11.156 5.958 ( -0.615 -10.072 0.000) 10.091 7.827 ( 5.066 -1.255 0.000) 5.220 7.868 ( 0.680 2.726 0.000) 2.810 8.063 ( 4.253 -2.558 0.000) 4.963 8.280 ( 1.835 -7.904 0.000) 8.114 10.553 ( 0.638 1.145 0.000) 1.311 10.711 ( -2.440 -2.028 0.000) 3.173 10.774 ( 0.710 -2.842 0.000) 2.929 10.774 ( 0.113 1.312 0.000) 1.317 10.907 ( 2.154 1.177 0.000) 2.455 10.940 ( 0.317 3.040 0.000) 3.056 10.966 ( 2.868 -3.063 0.000) 4.196 11.065 ( -3.623 1.506 0.000) 3.923 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 14.053 12.244 0.000) 18.639 1.421 ( 9.374 18.679 0.000) 20.899 1.979 ( -1.523 7.345 0.000) 7.502 2.204 ( 6.753 13.064 0.000) 14.706 2.299 ( -8.446 0.551 0.000) 8.464 2.347 ( 5.208 12.070 0.000) 13.146 2.456 ( -15.482 4.609 0.000) 16.153 2.852 ( 3.555 5.310 0.000) 6.390 2.917 ( 0.953 11.801 0.000) 11.840 3.064 ( -5.303 3.610 0.000) 6.415 3.079 ( 4.289 -4.919 0.000) 6.526 3.153 ( -0.129 -1.975 0.000) 1.979 3.949 ( -0.344 -0.755 0.000) 0.829 4.057 ( 0.413 -2.785 0.000) 2.816 4.174 ( 4.339 -5.256 0.000) 6.816 4.183 ( 1.695 0.577 0.000) 1.791 4.260 ( 10.268 1.327 0.000) 10.353 4.314 ( -1.865 1.202 0.000) 2.219 4.504 ( -0.410 8.310 0.000) 8.320 4.805 ( 4.637 0.647 0.000) 4.682 4.830 ( -3.761 -0.054 0.000) 3.761 5.009 ( -10.632 -4.093 0.000) 11.393 5.478 ( -0.663 -10.709 0.000) 10.729 5.912 ( -4.712 -12.988 0.000) 13.817 7.891 ( 1.672 3.518 0.000) 3.895 7.906 ( 2.873 -0.271 0.000) 2.886 8.168 ( 6.089 -3.827 0.000) 7.191 8.314 ( 1.379 -6.972 0.000) 7.107 10.569 ( 1.091 0.579 0.000) 1.236 10.663 ( -2.373 -1.642 0.000) 2.886 10.777 ( 0.190 0.822 0.000) 0.844 10.784 ( 0.281 -2.040 0.000) 2.060 10.943 ( 0.130 4.181 0.000) 4.183 10.960 ( 2.661 0.373 0.000) 2.687 11.004 ( -1.907 3.128 0.000) 3.663 11.023 ( 2.574 -3.727 0.000) 4.530 ======================= Grid point 17 (12/96) ======================= q-point: ( 0.43 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 10.730 5.740 0.000) 12.168 1.574 ( 5.485 11.511 0.000) 12.751 1.948 ( 1.903 10.991 0.000) 11.155 2.138 ( -15.039 6.189 0.000) 16.263 2.169 ( -1.999 0.283 0.000) 2.019 2.185 ( -4.659 0.961 0.000) 4.757 2.647 ( 16.590 16.411 0.000) 23.336 2.892 ( -4.793 9.939 0.000) 11.034 2.929 ( -3.961 8.581 0.000) 9.451 2.930 ( 0.199 11.148 0.000) 11.150 3.132 ( 1.516 -6.059 0.000) 6.246 3.148 ( -0.447 -5.374 0.000) 5.392 3.978 ( 3.090 -1.165 0.000) 3.302 4.040 ( -2.522 -1.143 0.000) 2.769 4.191 ( 0.357 -1.829 0.000) 1.863 4.205 ( -0.952 -5.105 0.000) 5.193 4.350 ( 5.872 3.190 0.000) 6.683 4.461 ( -4.409 5.992 0.000) 7.439 4.505 ( 13.846 -0.389 0.000) 13.852 4.749 ( -8.755 0.745 0.000) 8.787 4.799 ( -2.042 3.099 0.000) 3.711 4.810 ( -5.947 -0.729 0.000) 5.992 5.588 ( 9.877 -15.560 0.000) 18.430 5.778 ( -9.133 -15.089 0.000) 17.638 7.924 ( 1.441 3.360 0.000) 3.656 7.936 ( 0.349 1.923 0.000) 1.955 8.269 ( 4.183 -4.762 0.000) 6.338 8.319 ( -1.100 -5.790 0.000) 5.894 10.593 ( 1.419 -0.189 0.000) 1.431 10.624 ( -1.837 -0.975 0.000) 2.080 10.781 ( 0.229 -0.006 0.000) 0.229 10.785 ( -0.119 -0.999 0.000) 1.006 10.947 ( 0.305 4.238 0.000) 4.249 10.958 ( -0.965 4.013 0.000) 4.128 11.030 ( 2.285 -1.514 0.000) 2.741 11.051 ( 0.205 -2.934 0.000) 2.941 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 0.000 24.271 0.000) 24.271 1.706 ( 0.000 24.283 0.000) 24.283 1.913 ( 0.000 7.664 0.000) 7.664 2.551 ( 0.000 -0.854 0.000) 0.854 2.551 ( 0.000 30.345 0.000) 30.345 2.610 ( 0.000 -9.142 0.000) 9.142 2.684 ( 0.000 1.251 0.000) 1.251 2.687 ( 0.000 0.506 0.000) 0.506 2.945 ( 0.000 -8.313 0.000) 8.313 3.078 ( 0.000 9.412 0.000) 9.412 3.226 ( 0.000 15.225 0.000) 15.225 3.235 ( 0.000 2.567 0.000) 2.567 3.907 ( 0.000 -7.028 0.000) 7.028 4.008 ( 0.000 -2.121 0.000) 2.121 4.021 ( 0.000 1.508 0.000) 1.508 4.084 ( 0.000 -0.300 0.000) 0.300 4.309 ( 0.000 2.001 0.000) 2.001 4.362 ( 0.000 -0.121 0.000) 0.121 4.381 ( 0.000 1.997 0.000) 1.997 4.681 ( 0.000 9.009 0.000) 9.009 4.836 ( 0.000 -6.646 0.000) 6.646 5.117 ( 0.000 -5.006 0.000) 5.006 5.573 ( 0.000 -9.135 0.000) 9.135 5.745 ( 0.000 -12.881 0.000) 12.881 7.771 ( 0.000 0.600 0.000) 0.600 7.908 ( 0.000 2.278 0.000) 2.278 7.974 ( 0.000 -2.639 0.000) 2.639 8.119 ( 0.000 -5.687 0.000) 5.687 10.571 ( 0.000 1.078 0.000) 1.078 10.694 ( 0.000 -2.640 0.000) 2.640 10.701 ( 0.000 -3.191 0.000) 3.191 10.729 ( 0.000 -4.987 0.000) 4.987 10.915 ( 0.000 2.668 0.000) 2.668 10.924 ( 0.000 2.132 0.000) 2.132 11.017 ( 0.000 3.119 0.000) 3.119 11.091 ( 0.000 -0.954 0.000) 0.954 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.14 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -2.624 20.935 0.000) 21.099 1.731 ( 2.506 22.466 0.000) 22.605 2.022 ( 7.973 7.326 0.000) 10.827 2.430 ( -10.668 -1.634 0.000) 10.793 2.467 ( -7.247 0.355 0.000) 7.256 2.621 ( 6.487 27.979 0.000) 28.721 2.705 ( -2.910 -0.198 0.000) 2.917 2.829 ( 7.703 -4.488 0.000) 8.916 2.840 ( -3.811 -2.937 0.000) 4.811 3.137 ( 3.073 5.214 0.000) 6.052 3.214 ( -2.005 2.737 0.000) 3.393 3.216 ( -0.949 14.459 0.000) 14.490 3.945 ( 3.447 -5.607 0.000) 6.581 4.018 ( 1.195 -3.106 0.000) 3.329 4.021 ( -4.543 1.352 0.000) 4.740 4.081 ( 6.026 0.962 0.000) 6.102 4.276 ( -1.332 3.445 0.000) 3.694 4.357 ( -0.548 0.444 0.000) 0.705 4.537 ( 11.925 -2.914 0.000) 12.276 4.677 ( -0.436 8.227 0.000) 8.239 4.820 ( -1.456 -5.919 0.000) 6.096 5.067 ( -5.108 -4.361 0.000) 6.716 5.469 ( -9.968 -8.585 0.000) 13.155 5.718 ( -3.017 -13.824 0.000) 14.149 7.821 ( 4.673 0.403 0.000) 4.690 7.924 ( 1.566 2.731 0.000) 3.149 8.010 ( 3.621 -2.733 0.000) 4.537 8.144 ( 2.421 -5.482 0.000) 5.993 10.573 ( 0.220 0.884 0.000) 0.911 10.663 ( -2.135 -2.707 0.000) 3.447 10.708 ( 0.649 -3.436 0.000) 3.496 10.746 ( 0.821 -4.038 0.000) 4.121 10.938 ( 2.281 1.799 0.000) 2.905 10.941 ( 1.702 2.077 0.000) 2.686 11.018 ( 0.097 3.174 0.000) 3.176 11.077 ( -1.341 -0.062 0.000) 1.342 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.29 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 4.954 14.535 0.000) 15.356 1.787 ( 2.816 17.789 0.000) 18.011 2.134 ( 3.337 8.424 0.000) 9.061 2.250 ( -7.541 -0.715 0.000) 7.575 2.317 ( -7.738 1.229 0.000) 7.835 2.502 ( -13.931 0.209 0.000) 13.933 2.794 ( 10.784 23.505 0.000) 25.861 2.899 ( 5.751 -1.372 0.000) 5.912 2.945 ( 4.660 -4.741 0.000) 6.648 3.153 ( -1.656 2.772 0.000) 3.229 3.179 ( -1.215 7.312 0.000) 7.412 3.192 ( -1.577 12.640 0.000) 12.738 3.960 ( -1.454 1.674 0.000) 2.217 4.007 ( 2.331 -2.242 0.000) 3.234 4.061 ( 3.325 -5.609 0.000) 6.520 4.195 ( 2.095 0.029 0.000) 2.095 4.294 ( 6.562 2.322 0.000) 6.961 4.348 ( 0.288 1.859 0.000) 1.881 4.653 ( -2.089 6.473 0.000) 6.802 4.758 ( 9.009 -4.752 0.000) 10.186 4.792 ( -1.162 -4.293 0.000) 4.447 4.931 ( -9.029 -2.837 0.000) 9.464 5.267 ( -8.429 -10.457 0.000) 13.431 5.624 ( -7.000 -15.532 0.000) 17.036 7.915 ( 4.568 1.038 0.000) 4.685 7.961 ( 2.129 3.399 0.000) 4.011 8.098 ( 5.180 -3.164 0.000) 6.070 8.194 ( 2.369 -4.899 0.000) 5.441 10.579 ( 0.376 0.370 0.000) 0.527 10.627 ( -1.640 -1.983 0.000) 2.573 10.722 ( 0.755 -3.739 0.000) 3.814 10.752 ( -0.071 -3.419 0.000) 3.420 10.982 ( 2.340 1.744 0.000) 2.919 10.988 ( 2.592 0.591 0.000) 2.658 11.020 ( 0.118 3.294 0.000) 3.296 11.050 ( -1.269 1.480 0.000) 1.950 ======================= Grid point 24 (16/96) ======================= q-point: ( 0.43 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 8.574 8.716 0.000) 12.226 1.803 ( -2.285 11.104 0.000) 11.337 2.148 ( 0.084 6.140 0.000) 6.141 2.187 ( 0.471 4.605 0.000) 4.629 2.202 ( -4.182 1.034 0.000) 4.308 2.262 ( -9.628 6.203 0.000) 11.453 2.972 ( 5.664 4.297 0.000) 7.110 2.990 ( 2.720 -5.406 0.000) 6.051 3.023 ( 5.137 6.506 0.000) 8.290 3.119 ( -1.897 10.339 0.000) 10.511 3.137 ( -2.574 8.951 0.000) 9.314 3.156 ( -2.250 11.040 0.000) 11.267 3.969 ( 2.193 0.453 0.000) 2.239 4.016 ( -1.631 -1.220 0.000) 2.037 4.123 ( 2.932 -3.360 0.000) 4.460 4.174 ( -2.400 -0.515 0.000) 2.454 4.406 ( 6.286 2.131 0.000) 6.638 4.482 ( 8.611 -1.368 0.000) 8.719 4.579 ( -3.808 5.099 0.000) 6.364 4.733 ( -11.189 -1.813 0.000) 11.335 4.786 ( 0.258 -1.659 0.000) 1.679 4.812 ( -1.766 -1.619 0.000) 2.396 5.269 ( 8.001 -16.014 0.000) 17.901 5.458 ( -10.193 -16.570 0.000) 19.454 7.979 ( 2.055 2.380 0.000) 3.144 7.991 ( 0.704 3.335 0.000) 3.409 8.184 ( 3.420 -3.644 0.000) 4.998 8.218 ( -0.118 -4.194 0.000) 4.195 10.588 ( 0.565 -0.347 0.000) 0.663 10.602 ( -0.992 -1.156 0.000) 1.523 10.735 ( 0.660 -3.678 0.000) 3.737 10.746 ( -0.493 -3.428 0.000) 3.464 11.018 ( 1.110 1.707 0.000) 2.036 11.023 ( 0.119 3.268 0.000) 3.270 11.024 ( 1.030 0.296 0.000) 1.072 11.033 ( -0.477 1.899 0.000) 1.958 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 0.000 19.610 0.000) 19.610 2.031 ( 0.000 5.275 0.000) 5.275 2.132 ( 0.000 18.670 0.000) 18.670 2.438 ( 0.000 -7.969 0.000) 7.969 2.552 ( 0.000 1.143 0.000) 1.143 2.677 ( 0.000 -1.997 0.000) 1.997 2.701 ( 0.000 0.131 0.000) 0.131 2.774 ( 0.000 -8.558 0.000) 8.558 3.106 ( 0.000 24.469 0.000) 24.469 3.226 ( 0.000 4.811 0.000) 4.811 3.260 ( 0.000 0.026 0.000) 0.026 3.491 ( 0.000 10.739 0.000) 10.739 3.803 ( 0.000 -2.724 0.000) 2.724 3.961 ( 0.000 -2.831 0.000) 2.831 4.040 ( 0.000 0.504 0.000) 0.504 4.070 ( 0.000 -1.028 0.000) 1.028 4.355 ( 0.000 2.602 0.000) 2.602 4.368 ( 0.000 0.987 0.000) 0.987 4.416 ( 0.000 1.379 0.000) 1.379 4.678 ( 0.000 -8.728 0.000) 8.728 4.839 ( 0.000 7.089 0.000) 7.089 5.065 ( 0.000 -0.153 0.000) 0.153 5.372 ( 0.000 -11.008 0.000) 11.008 5.479 ( 0.000 -13.230 0.000) 13.230 7.789 ( 0.000 1.317 0.000) 1.317 7.921 ( 0.000 -2.746 0.000) 2.746 7.949 ( 0.000 1.780 0.000) 1.780 8.038 ( 0.000 -2.693 0.000) 2.693 10.588 ( 0.000 0.622 0.000) 0.622 10.636 ( 0.000 -3.809 0.000) 3.809 10.640 ( 0.000 -2.660 0.000) 2.660 10.647 ( 0.000 -2.225 0.000) 2.225 10.966 ( 0.000 2.080 0.000) 2.080 10.979 ( 0.000 3.345 0.000) 3.345 11.062 ( 0.000 1.295 0.000) 1.295 11.069 ( 0.000 -1.283 0.000) 1.283 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.14 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -6.066 13.900 0.000) 15.166 2.128 ( -0.532 17.467 0.000) 17.475 2.181 ( 6.916 8.782 0.000) 11.178 2.357 ( -6.152 -3.799 0.000) 7.230 2.484 ( -6.405 1.359 0.000) 6.547 2.664 ( -7.751 -3.873 0.000) 8.665 2.738 ( 4.570 -4.448 0.000) 6.378 2.758 ( 2.559 -4.375 0.000) 5.068 3.148 ( 4.050 22.816 0.000) 23.173 3.223 ( -0.130 2.388 0.000) 2.392 3.282 ( 1.985 3.807 0.000) 4.293 3.471 ( -2.021 10.499 0.000) 10.692 3.852 ( 4.683 -3.041 0.000) 5.584 3.964 ( 0.327 -2.720 0.000) 2.739 4.043 ( -2.218 0.858 0.000) 2.378 4.088 ( 4.600 -0.235 0.000) 4.606 4.344 ( -0.761 3.368 0.000) 3.453 4.372 ( 0.341 1.243 0.000) 1.289 4.488 ( 6.828 -1.968 0.000) 7.106 4.673 ( -0.409 -8.318 0.000) 8.328 4.815 ( -2.377 5.902 0.000) 6.363 5.025 ( -4.149 0.157 0.000) 4.152 5.280 ( -9.090 -10.262 0.000) 13.709 5.442 ( -3.989 -13.434 0.000) 14.014 7.838 ( 4.706 1.250 0.000) 4.869 7.957 ( 3.654 -2.575 0.000) 4.470 7.972 ( 2.206 2.057 0.000) 3.016 8.066 ( 2.701 -2.624 0.000) 3.765 10.587 ( -0.104 0.496 0.000) 0.507 10.611 ( -1.288 -2.302 0.000) 2.638 10.648 ( 0.178 -2.463 0.000) 2.470 10.661 ( 0.913 -3.924 0.000) 4.029 10.982 ( 1.552 1.986 0.000) 2.520 10.992 ( 1.281 3.017 0.000) 3.277 11.064 ( 0.251 1.393 0.000) 1.416 11.068 ( -0.112 -0.779 0.000) 0.787 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.29 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -0.328 12.125 0.000) 12.129 2.099 ( -3.167 13.307 0.000) 13.679 2.208 ( -3.975 -2.339 0.000) 4.612 2.323 ( 3.133 9.402 0.000) 9.911 2.343 ( -7.665 1.138 0.000) 7.749 2.492 ( -8.318 -0.221 0.000) 8.321 2.812 ( 3.021 -6.272 0.000) 6.962 2.819 ( 2.893 -5.930 0.000) 6.598 3.232 ( 1.497 4.672 0.000) 4.906 3.239 ( 4.921 18.286 0.000) 18.937 3.320 ( 1.732 5.832 0.000) 6.084 3.420 ( -3.189 9.775 0.000) 10.283 3.958 ( 5.968 -3.227 0.000) 6.784 3.977 ( 1.098 -2.272 0.000) 2.523 4.006 ( -1.400 2.787 0.000) 3.119 4.174 ( 2.447 -2.101 0.000) 3.226 4.354 ( 3.309 3.677 0.000) 4.947 4.382 ( 1.047 1.726 0.000) 2.019 4.645 ( 8.695 -6.034 0.000) 10.583 4.669 ( 0.131 -7.326 0.000) 7.328 4.753 ( -4.112 3.674 0.000) 5.514 4.915 ( -7.281 0.992 0.000) 7.348 5.072 ( -11.013 -9.210 0.000) 14.356 5.330 ( -7.747 -13.637 0.000) 15.684 7.941 ( 5.469 1.499 0.000) 5.671 8.020 ( 2.494 2.490 0.000) 3.524 8.044 ( 5.021 -2.339 0.000) 5.540 8.123 ( 2.835 -2.426 0.000) 3.731 10.584 ( -0.164 0.181 0.000) 0.244 10.591 ( -0.779 -1.415 0.000) 1.615 10.653 ( 0.321 -2.984 0.000) 3.001 10.671 ( 0.156 -4.131 0.000) 4.134 11.018 ( 1.988 1.723 0.000) 2.630 11.022 ( 1.664 2.248 0.000) 2.797 11.066 ( -0.003 0.292 0.000) 0.293 11.069 ( 0.249 1.587 0.000) 1.606 ======================= Grid point 31 (20/96) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 5.372 8.857 0.000) 10.359 1.995 ( -7.243 8.168 0.000) 10.917 2.161 ( -0.042 -0.944 0.000) 0.945 2.214 ( -5.413 -0.033 0.000) 5.414 2.370 ( 1.497 9.720 0.000) 9.835 2.396 ( -2.115 7.384 0.000) 7.681 2.850 ( 1.013 -7.278 0.000) 7.348 2.853 ( 0.709 -7.531 0.000) 7.564 3.281 ( 3.357 7.173 0.000) 7.920 3.312 ( 2.288 12.372 0.000) 12.582 3.340 ( 0.165 8.594 0.000) 8.595 3.356 ( -3.371 9.106 0.000) 9.710 3.995 ( 0.526 -0.720 0.000) 0.892 3.996 ( 0.155 2.027 0.000) 2.033 4.067 ( 5.346 -2.461 0.000) 5.885 4.153 ( -3.526 -1.851 0.000) 3.982 4.430 ( 4.325 0.775 0.000) 4.394 4.463 ( 4.899 -0.014 0.000) 4.899 4.653 ( -4.247 1.785 0.000) 4.607 4.671 ( -1.097 -4.798 0.000) 4.922 4.750 ( 0.163 -3.784 0.000) 3.787 4.774 ( -5.786 1.148 0.000) 5.899 4.990 ( 5.085 -11.599 0.000) 12.665 5.158 ( -10.002 -13.232 0.000) 16.587 8.025 ( 3.022 2.119 0.000) 3.691 8.050 ( 0.321 2.547 0.000) 2.567 8.127 ( 3.232 -2.235 0.000) 3.930 8.156 ( 0.245 -2.252 0.000) 2.265 10.581 ( -0.101 -0.238 0.000) 0.258 10.582 ( -0.234 -0.748 0.000) 0.784 10.660 ( 0.444 -3.500 0.000) 3.528 10.668 ( -0.339 -3.911 0.000) 3.925 11.047 ( 0.821 1.590 0.000) 1.790 11.048 ( 0.903 1.450 0.000) 1.708 11.068 ( 0.156 1.237 0.000) 1.247 11.071 ( -0.090 1.638 0.000) 1.640 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 0.000 5.580 0.000) 5.580 2.242 ( 0.000 -3.122 0.000) 3.122 2.401 ( 0.000 10.136 0.000) 10.136 2.430 ( 0.000 11.507 0.000) 11.507 2.591 ( 0.000 -7.078 0.000) 7.078 2.602 ( 0.000 3.958 0.000) 3.958 2.610 ( 0.000 -7.904 0.000) 7.904 2.680 ( 0.000 -2.908 0.000) 2.908 3.253 ( 0.000 -0.143 0.000) 0.143 3.261 ( 0.000 -0.390 0.000) 0.390 3.481 ( 0.000 13.051 0.000) 13.051 3.608 ( 0.000 0.199 0.000) 0.199 3.813 ( 0.000 3.192 0.000) 3.192 3.892 ( 0.000 -4.102 0.000) 4.102 4.045 ( 0.000 0.126 0.000) 0.126 4.051 ( 0.000 -0.651 0.000) 0.651 4.405 ( 0.000 2.174 0.000) 2.174 4.412 ( 0.000 3.686 0.000) 3.686 4.429 ( 0.000 -0.176 0.000) 0.176 4.518 ( 0.000 -7.056 0.000) 7.056 4.977 ( 0.000 7.641 0.000) 7.641 5.110 ( 0.000 4.683 0.000) 4.683 5.156 ( 0.000 -10.408 0.000) 10.408 5.251 ( 0.000 -9.576 0.000) 9.576 7.823 ( 0.000 2.042 0.000) 2.042 7.868 ( 0.000 -2.541 0.000) 2.541 7.978 ( 0.000 1.233 0.000) 1.233 8.002 ( 0.000 -1.290 0.000) 1.290 10.589 ( 0.000 -0.902 0.000) 0.902 10.597 ( 0.000 -1.506 0.000) 1.506 10.598 ( 0.000 0.557 0.000) 0.557 10.614 ( 0.000 -1.141 0.000) 1.141 11.006 ( 0.000 1.887 0.000) 1.887 11.037 ( 0.000 2.338 0.000) 2.338 11.040 ( 0.000 -1.625 0.000) 1.625 11.067 ( 0.000 -0.681 0.000) 0.681 ======================= Grid point 36 (22/96) ======================= q-point: ( 0.14 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -4.392 7.557 0.000) 8.740 2.206 ( -3.600 -5.334 0.000) 6.436 2.405 ( -3.200 10.238 0.000) 10.727 2.444 ( 3.750 10.555 0.000) 11.201 2.513 ( -7.586 0.010 0.000) 7.586 2.590 ( -3.854 -1.209 0.000) 4.039 2.626 ( 2.960 -7.354 0.000) 7.927 2.664 ( 0.325 -5.446 0.000) 5.455 3.265 ( 2.117 2.422 0.000) 3.217 3.309 ( 3.475 -1.238 0.000) 3.689 3.491 ( 0.811 11.524 0.000) 11.552 3.593 ( -1.579 1.028 0.000) 1.884 3.844 ( 3.110 2.027 0.000) 3.712 3.904 ( 1.229 -3.342 0.000) 3.561 4.058 ( 0.566 0.753 0.000) 0.942 4.075 ( 2.803 -0.923 0.000) 2.951 4.407 ( 0.454 2.985 0.000) 3.019 4.416 ( 0.487 3.591 0.000) 3.624 4.455 ( 2.751 -1.788 0.000) 3.281 4.519 ( 0.212 -6.811 0.000) 6.814 4.928 ( -4.843 6.300 0.000) 7.946 5.073 ( -3.846 4.703 0.000) 6.075 5.082 ( -7.308 -9.307 0.000) 11.834 5.212 ( -3.977 -9.494 0.000) 10.293 7.869 ( 4.531 1.840 0.000) 4.890 7.910 ( 4.083 -2.263 0.000) 4.668 8.005 ( 2.572 1.378 0.000) 2.918 8.030 ( 2.740 -1.330 0.000) 3.046 10.584 ( -0.360 -0.312 0.000) 0.476 10.596 ( -0.256 0.534 0.000) 0.592 10.601 ( 0.273 -2.040 0.000) 2.059 10.612 ( -0.171 -1.253 0.000) 1.265 11.018 ( 1.242 1.662 0.000) 2.075 11.045 ( 0.786 2.147 0.000) 2.286 11.047 ( 0.690 -1.275 0.000) 1.450 11.072 ( 0.471 -0.549 0.000) 0.723 ======================= Grid point 37 (23/96) ======================= q-point: ( 0.29 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -1.943 7.983 0.000) 8.216 2.137 ( -2.877 -4.800 0.000) 5.596 2.287 ( -8.701 5.530 0.000) 10.310 2.346 ( -9.171 -1.168 0.000) 9.245 2.513 ( 3.038 9.323 0.000) 9.805 2.541 ( -0.610 5.748 0.000) 5.781 2.679 ( 2.250 -7.482 0.000) 7.812 2.683 ( 1.184 -7.602 0.000) 7.694 3.323 ( 3.751 4.208 0.000) 5.638 3.376 ( 3.479 -0.399 0.000) 3.502 3.500 ( -0.180 7.865 0.000) 7.867 3.549 ( -2.964 2.569 0.000) 3.922 3.921 ( 4.538 -0.133 0.000) 4.540 3.941 ( 2.847 -1.669 0.000) 3.300 4.064 ( -0.145 3.042 0.000) 3.046 4.122 ( 1.220 -2.856 0.000) 3.106 4.431 ( 1.121 3.589 0.000) 3.760 4.437 ( 2.992 4.643 0.000) 5.524 4.530 ( 1.036 -6.380 0.000) 6.464 4.534 ( 5.249 -5.205 0.000) 7.393 4.817 ( -6.187 3.448 0.000) 7.083 4.913 ( -9.171 -6.611 0.000) 11.306 4.970 ( -6.826 4.691 0.000) 8.283 5.104 ( -7.283 -9.100 0.000) 11.656 7.972 ( 5.669 1.587 0.000) 5.887 8.004 ( 5.362 -1.777 0.000) 5.649 8.060 ( 2.758 1.632 0.000) 3.205 8.088 ( 2.904 -1.396 0.000) 3.222 10.578 ( -0.157 0.257 0.000) 0.301 10.589 ( -0.373 0.498 0.000) 0.622 10.605 ( 0.103 -2.415 0.000) 2.417 10.608 ( -0.185 -1.544 0.000) 1.555 11.047 ( 1.598 1.180 0.000) 1.986 11.063 ( 0.960 1.663 0.000) 1.921 11.064 ( 0.960 -0.521 0.000) 1.093 11.082 ( 0.502 -0.240 0.000) 0.556 ======================= Grid point 38 (24/96) ======================= q-point: ( 0.43 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 2.970 6.582 0.000) 7.221 2.120 ( 1.388 -3.410 0.000) 3.682 2.124 ( -7.590 5.003 0.000) 9.091 2.194 ( -6.329 -2.180 0.000) 6.694 2.548 ( 0.699 7.883 0.000) 7.914 2.549 ( 0.805 8.444 0.000) 8.482 2.702 ( 0.711 -7.762 0.000) 7.794 2.705 ( 0.522 -7.492 0.000) 7.510 3.399 ( 4.155 4.526 0.000) 6.144 3.439 ( 3.075 1.182 0.000) 3.294 3.473 ( -3.122 4.600 0.000) 5.559 3.491 ( -2.686 3.232 0.000) 4.203 3.992 ( 3.305 0.670 0.000) 3.372 4.022 ( 4.942 -2.087 0.000) 5.364 4.045 ( -1.994 2.795 0.000) 3.433 4.103 ( -3.115 -2.991 0.000) 4.318 4.466 ( 2.690 3.354 0.000) 4.300 4.498 ( 1.380 3.692 0.000) 3.941 4.561 ( 2.123 -5.789 0.000) 6.166 4.597 ( -0.556 -5.708 0.000) 5.735 4.743 ( 0.223 2.459 0.000) 2.469 4.821 ( 2.149 -5.823 0.000) 6.207 4.829 ( -7.317 4.325 0.000) 8.499 4.949 ( -8.654 -8.071 0.000) 11.833 8.061 ( 3.388 1.627 0.000) 3.758 8.091 ( 3.369 -1.522 0.000) 3.697 8.092 ( 0.219 1.727 0.000) 1.741 8.121 ( 0.240 -1.446 0.000) 1.466 10.578 ( 0.124 0.499 0.000) 0.514 10.583 ( -0.329 0.515 0.000) 0.611 10.605 ( 0.011 -2.329 0.000) 2.329 10.606 ( -0.068 -1.954 0.000) 1.955 11.071 ( 0.831 0.881 0.000) 1.212 11.076 ( 0.315 1.140 0.000) 1.182 11.080 ( 0.697 0.051 0.000) 0.698 11.088 ( -0.038 0.045 0.000) 0.058 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 25.223) 25.223 0.638 ( 0.000 0.000 30.528) 30.528 0.752 ( 0.000 0.000 35.422) 35.422 2.050 ( 0.000 0.000 11.235) 11.235 2.414 ( 0.000 0.000 -11.024) 11.024 2.440 ( 0.000 0.000 -9.072) 9.072 2.687 ( 0.000 0.000 2.109) 2.109 2.701 ( 0.000 0.000 3.791) 3.791 2.852 ( 0.000 0.000 8.598) 8.598 2.877 ( 0.000 0.000 -8.141) 8.141 3.076 ( 0.000 0.000 2.321) 2.321 3.228 ( 0.000 0.000 -1.960) 1.960 3.935 ( 0.000 0.000 0.032) 0.032 4.015 ( 0.000 0.000 -3.330) 3.330 4.085 ( 0.000 0.000 -0.809) 0.809 4.224 ( 0.000 0.000 -2.265) 2.265 4.302 ( 0.000 0.000 -2.413) 2.413 4.315 ( 0.000 0.000 -3.282) 3.282 4.317 ( 0.000 0.000 5.957) 5.957 4.590 ( 0.000 0.000 0.734) 0.734 5.050 ( 0.000 0.000 4.892) 4.892 5.422 ( 0.000 0.000 2.352) 2.352 5.487 ( 0.000 0.000 1.728) 1.728 6.048 ( 0.000 0.000 -7.203) 7.203 7.757 ( 0.000 0.000 -0.449) 0.449 7.839 ( 0.000 0.000 2.518) 2.518 8.029 ( 0.000 0.000 -3.781) 3.781 8.414 ( 0.000 0.000 -8.624) 8.624 10.559 ( 0.000 0.000 4.299) 4.299 10.718 ( 0.000 0.000 0.746) 0.746 10.812 ( 0.000 0.000 0.481) 0.481 10.816 ( 0.000 0.000 -0.992) 0.992 10.844 ( 0.000 0.000 0.279) 0.279 10.880 ( 0.000 0.000 -0.095) 0.095 10.989 ( 0.000 0.000 -0.497) 0.497 11.034 ( 0.000 0.000 -2.209) 2.209 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 17.712 0.000 17.097) 24.617 0.835 ( 18.060 0.000 22.688) 28.998 1.094 ( 29.112 0.000 21.668) 36.290 2.020 ( -2.476 0.000 11.213) 11.483 2.320 ( -9.641 0.000 -7.162) 12.010 2.420 ( -0.191 0.000 -9.271) 9.273 2.607 ( -6.093 0.000 2.558) 6.608 2.704 ( -11.777 0.000 8.964) 14.801 2.714 ( -0.047 0.000 2.042) 2.042 2.982 ( 8.410 0.000 -7.802) 11.472 3.161 ( 5.333 0.000 1.869) 5.651 3.171 ( -5.606 0.000 -1.973) 5.943 3.884 ( 0.895 0.000 -3.730) 3.836 3.992 ( -1.363 0.000 -3.357) 3.623 4.116 ( 2.992 0.000 -1.072) 3.178 4.202 ( 3.810 0.000 0.099) 3.811 4.292 ( -1.107 0.000 0.446) 1.194 4.347 ( 1.869 0.000 2.142) 2.842 4.537 ( 6.852 0.000 5.470) 8.768 4.583 ( -0.851 0.000 0.696) 1.099 4.934 ( -8.747 0.000 2.660) 9.142 5.294 ( -7.682 0.000 1.793) 7.888 5.549 ( 2.780 0.000 -3.400) 4.392 6.080 ( 2.615 0.000 -7.162) 7.625 7.827 ( -0.339 0.000 1.505) 1.543 7.892 ( 5.526 0.000 -5.442) 7.756 8.082 ( 6.008 0.000 -5.043) 7.844 8.418 ( 0.565 0.000 -7.719) 7.740 10.569 ( 1.060 0.000 4.217) 4.348 10.723 ( 0.509 0.000 0.693) 0.860 10.806 ( -0.522 0.000 0.140) 0.540 10.819 ( 0.170 0.000 -0.608) 0.632 10.842 ( -0.188 0.000 0.223) 0.291 10.857 ( -7.205 0.000 4.070) 8.275 10.916 ( 2.960 0.000 -0.066) 2.961 11.071 ( 2.262 0.000 -1.874) 2.937 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 19.142 0.000 11.699) 22.434 1.230 ( 22.261 0.000 14.166) 26.386 1.634 ( 21.254 0.000 8.457) 22.874 1.986 ( 2.476 0.000 11.456) 11.721 2.165 ( -5.002 0.000 -4.365) 6.639 2.314 ( -12.071 0.000 1.341) 12.145 2.476 ( -11.519 0.000 8.451) 14.287 2.553 ( 1.424 0.000 -4.888) 5.091 2.701 ( -1.337 0.000 0.100) 1.340 3.000 ( -11.514 0.000 -2.655) 11.816 3.137 ( 6.703 0.000 -5.317) 8.556 3.245 ( 2.864 0.000 0.347) 2.885 3.940 ( 2.163 0.000 -5.215) 5.646 3.997 ( 2.499 0.000 -4.513) 5.159 4.180 ( 3.305 0.000 -1.371) 3.579 4.274 ( -0.888 0.000 -0.104) 0.894 4.315 ( 7.710 0.000 1.387) 7.834 4.390 ( 2.739 0.000 2.212) 3.520 4.557 ( -1.878 0.000 0.678) 1.996 4.561 ( -0.592 0.000 13.668) 13.681 4.777 ( -8.153 0.000 -1.387) 8.270 5.109 ( -11.835 0.000 2.342) 12.065 5.657 ( 8.493 0.000 -8.878) 12.286 6.095 ( -1.877 0.000 -8.689) 8.889 7.831 ( 1.050 0.000 2.015) 2.272 7.929 ( -0.206 0.000 -1.404) 1.419 8.215 ( 6.967 0.000 -6.410) 9.467 8.427 ( -0.051 0.000 -7.055) 7.055 10.597 ( 1.843 0.000 3.982) 4.388 10.737 ( 0.891 0.000 0.558) 1.052 10.750 ( -4.220 0.000 3.987) 5.806 10.793 ( -0.809 0.000 0.152) 0.823 10.822 ( 0.182 0.000 -0.482) 0.515 10.838 ( -0.301 0.000 0.071) 0.309 10.994 ( 4.667 0.000 -1.225) 4.825 11.110 ( 1.533 0.000 -2.437) 2.879 ======================= Grid point 80 (28/96) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 15.385 0.000 9.839) 18.262 1.646 ( 21.231 0.000 9.167) 23.125 1.659 ( -10.137 0.000 9.732) 14.052 2.021 ( -18.084 0.000 5.778) 18.985 2.140 ( 3.954 0.000 -1.147) 4.117 2.246 ( -1.472 0.000 5.634) 5.823 2.356 ( 15.217 0.000 4.511) 15.872 2.606 ( 3.305 0.000 -4.817) 5.842 2.663 ( -2.600 0.000 -2.409) 3.545 2.725 ( -17.548 0.000 -0.699) 17.562 3.235 ( 3.511 0.000 -3.321) 4.833 3.270 ( -0.224 0.000 -1.352) 1.371 3.974 ( 2.347 0.000 -2.542) 3.460 4.018 ( -1.296 0.000 -3.203) 3.456 4.230 ( 1.932 0.000 -1.075) 2.211 4.257 ( -1.031 0.000 -0.574) 1.181 4.449 ( 3.409 0.000 1.568) 3.752 4.470 ( 7.785 0.000 0.330) 7.791 4.511 ( -2.942 0.000 0.915) 3.081 4.606 ( -2.548 0.000 1.720) 3.074 4.645 ( 3.539 0.000 6.101) 7.053 4.864 ( -13.473 0.000 3.974) 14.047 5.837 ( 9.836 0.000 -10.428) 14.335 6.005 ( -7.299 0.000 -10.114) 12.472 7.865 ( 2.290 0.000 1.950) 3.008 7.907 ( -1.880 0.000 0.973) 2.117 8.331 ( 5.139 0.000 -6.333) 8.155 8.404 ( -2.501 0.000 -6.585) 7.044 10.637 ( 2.308 0.000 3.720) 4.378 10.685 ( -2.868 0.000 3.613) 4.612 10.756 ( 1.065 0.000 0.394) 1.135 10.776 ( -1.019 0.000 0.249) 1.049 10.826 ( 0.249 0.000 -0.331) 0.414 10.832 ( -0.311 0.000 -0.132) 0.338 11.075 ( 3.534 0.000 -2.146) 4.135 11.118 ( -0.886 0.000 -2.614) 2.761 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 13.914 13.453) 19.354 0.745 ( 0.000 19.215 16.682) 25.446 1.304 ( 0.000 33.681 27.429) 43.437 2.053 ( 0.000 0.915 9.780) 9.823 2.431 ( 0.000 0.793 -13.369) 13.393 2.439 ( 0.000 0.406 -7.398) 7.409 2.746 ( 0.000 5.569 2.470) 6.092 2.748 ( 0.000 5.788 1.937) 6.103 2.837 ( 0.000 -1.365 8.680) 8.787 2.929 ( 0.000 3.852 -2.687) 4.697 3.051 ( 0.000 -1.804 0.846) 1.993 3.199 ( 0.000 -2.824 -1.910) 3.410 3.878 ( 0.000 -2.274 -1.812) 2.908 4.020 ( 0.000 0.523 -3.660) 3.697 4.073 ( 0.000 -1.294 -0.980) 1.623 4.220 ( 0.000 -1.072 -2.704) 2.909 4.300 ( 0.000 0.606 -1.131) 1.283 4.313 ( 0.000 -2.549 0.379) 2.577 4.375 ( 0.000 4.808 3.275) 5.818 4.402 ( 0.000 -5.433 6.848) 8.741 5.037 ( 0.000 -1.244 5.225) 5.371 5.381 ( 0.000 -4.010 2.606) 4.783 5.685 ( 0.000 6.259 -6.917) 9.328 6.010 ( 0.000 -3.862 -6.745) 7.772 7.757 ( 0.000 -0.018 -0.426) 0.426 7.854 ( 0.000 1.495 2.605) 3.003 8.016 ( 0.000 -1.312 -3.844) 4.062 8.350 ( 0.000 -5.388 -6.296) 8.286 10.557 ( 0.000 -0.067 3.321) 3.322 10.734 ( 0.000 1.227 0.244) 1.251 10.780 ( 0.000 -2.233 0.343) 2.259 10.805 ( 0.000 -1.003 0.037) 1.004 10.872 ( 0.000 3.467 0.269) 3.477 10.885 ( 0.000 0.958 1.040) 1.414 10.998 ( 0.000 -3.383 -1.677) 3.776 11.064 ( 0.000 3.044 -3.059) 4.315 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.14 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 17.506 7.582 11.820) 22.442 0.933 ( 16.571 14.460 12.706) 25.399 1.495 ( 18.363 29.038 20.480) 39.997 2.031 ( -2.130 1.297 9.808) 10.120 2.313 ( -8.646 -0.242 -7.224) 11.269 2.467 ( 0.498 3.794 -9.891) 10.605 2.665 ( -7.605 4.010 2.718) 9.017 2.695 ( -10.192 0.491 7.897) 12.902 2.766 ( 0.592 5.347 1.794) 5.671 3.009 ( 6.510 2.661 -4.748) 8.485 3.130 ( 5.321 -2.925 1.443) 6.241 3.150 ( -5.127 -1.876 -2.063) 5.836 3.893 ( 2.201 0.829 -4.443) 5.027 3.977 ( -1.685 -0.900 -2.837) 3.421 4.107 ( 3.222 -1.119 -1.098) 3.583 4.173 ( 1.787 -1.311 -0.789) 2.352 4.304 ( -0.530 -1.523 0.059) 1.614 4.378 ( 0.637 -1.053 5.936) 6.062 4.410 ( 1.057 -0.136 5.784) 5.882 4.585 ( 14.736 -1.232 -4.268) 15.391 4.952 ( -8.399 0.298 3.432) 9.078 5.277 ( -8.755 -2.461 1.930) 9.297 5.613 ( -4.846 2.778 -3.490) 6.586 6.033 ( 1.655 -4.776 -7.020) 8.650 7.831 ( 2.390 -0.662 -1.140) 2.730 7.867 ( 3.251 -0.058 0.873) 3.366 8.064 ( 5.138 -1.604 -4.183) 6.817 8.363 ( 1.161 -4.972 -6.119) 7.970 10.566 ( 0.916 -0.206 3.205) 3.340 10.739 ( 0.553 1.329 0.350) 1.482 10.756 ( -2.139 -2.523 0.633) 3.368 10.808 ( 0.012 -0.550 0.356) 0.655 10.872 ( -0.049 3.417 0.325) 3.433 10.912 ( 2.841 0.305 0.550) 2.910 10.972 ( -4.203 4.089 -1.395) 6.027 11.045 ( 1.240 -1.718 -0.918) 2.309 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.29 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 19.720 4.044 8.067) 21.687 1.282 ( 19.286 7.535 11.323) 23.600 1.847 ( 7.961 15.973 7.577) 19.388 2.024 ( 9.016 5.624 10.305) 14.802 2.174 ( -4.184 1.129 -3.030) 5.288 2.372 ( -11.762 5.067 1.695) 12.919 2.469 ( -10.866 -0.526 7.898) 13.443 2.610 ( 1.390 5.041 -6.183) 8.098 2.763 ( -0.990 6.109 0.017) 6.189 3.006 ( -10.040 0.859 -2.200) 10.314 3.131 ( 5.595 -0.335 -4.040) 6.909 3.208 ( 2.791 -3.487 0.412) 4.485 3.932 ( 1.365 -0.575 -3.640) 3.929 3.996 ( 2.645 -0.065 -4.820) 5.499 4.182 ( 4.445 0.005 -1.761) 4.781 4.245 ( 4.584 -4.419 -0.505) 6.387 4.293 ( -0.499 0.079 0.606) 0.790 4.399 ( 2.013 -3.672 5.897) 7.232 4.445 ( 2.837 3.119 6.271) 7.557 4.724 ( -1.070 5.920 1.723) 6.257 4.785 ( -6.325 0.476 -2.278) 6.739 5.089 ( -11.235 -1.981 2.360) 11.649 5.603 ( 4.675 -5.133 -6.057) 9.214 6.028 ( -2.813 -6.638 -8.183) 10.906 7.852 ( 1.384 1.909 1.582) 2.839 7.919 ( 1.184 -0.533 -0.141) 1.306 8.187 ( 6.819 -2.520 -5.172) 8.922 8.381 ( 0.405 -4.242 -5.808) 7.203 10.590 ( 1.565 -0.584 2.906) 3.352 10.709 ( -2.571 -2.279 1.399) 3.710 10.753 ( 0.838 1.351 0.507) 1.668 10.802 ( -0.571 0.181 0.576) 0.831 10.871 ( -0.028 3.507 0.346) 3.524 10.904 ( -2.375 5.297 0.155) 5.807 10.983 ( 4.221 -0.728 -0.624) 4.329 11.080 ( 1.666 -2.749 -1.918) 3.743 ======================= Grid point 87 (32/96) ======================= q-point: ( 0.43 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 14.603 3.686 7.392) 16.777 1.600 ( 7.127 0.888 10.177) 12.455 1.802 ( 2.131 8.354 6.522) 10.811 2.067 ( -15.876 4.169 4.062) 16.910 2.153 ( 2.303 1.236 0.461) 2.654 2.260 ( -6.727 0.937 5.880) 8.983 2.436 ( 18.159 8.693 4.507) 20.631 2.666 ( 3.180 5.634 -5.749) 8.655 2.729 ( -2.616 6.301 -2.645) 7.317 2.770 ( -14.698 4.702 -0.710) 15.448 3.211 ( 2.767 -2.237 -2.396) 4.290 3.236 ( 0.092 -3.263 -0.853) 3.374 3.967 ( 2.488 -0.620 -2.267) 3.422 4.011 ( -1.359 -0.548 -3.139) 3.464 4.250 ( 2.171 0.918 -1.395) 2.739 4.274 ( -0.716 -0.026 -1.559) 1.716 4.332 ( 4.258 -5.141 2.308) 7.063 4.407 ( -2.564 -2.473 2.274) 4.226 4.564 ( 9.092 1.828 3.558) 9.933 4.683 ( 1.069 3.292 1.082) 3.626 4.700 ( -3.764 5.292 0.352) 6.504 4.858 ( -12.576 -0.692 3.488) 13.069 5.752 ( 9.576 -8.272 -8.866) 15.451 5.924 ( -7.849 -7.957 -9.187) 14.468 7.887 ( 2.040 2.076 1.834) 3.440 7.918 ( -1.036 1.169 1.232) 1.989 8.300 ( 4.912 -2.891 -5.348) 7.816 8.367 ( -2.096 -3.491 -5.519) 6.858 10.623 ( 1.936 -1.093 2.496) 3.343 10.663 ( -2.267 -1.659 2.010) 3.454 10.770 ( 0.956 1.143 0.577) 1.598 10.788 ( -0.907 0.768 0.610) 1.335 10.871 ( 0.110 3.728 0.309) 3.742 10.878 ( -0.682 4.249 0.258) 4.311 11.056 ( 3.150 -1.653 -1.648) 3.920 11.093 ( -0.598 -2.343 -2.150) 3.236 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 25.929 -6.387) 26.704 1.175 ( 0.000 23.131 8.652) 24.696 1.943 ( 0.000 25.489 24.007) 35.014 2.120 ( 0.000 10.643 3.736) 11.280 2.424 ( 0.000 -1.406 -15.343) 15.407 2.459 ( 0.000 1.542 -5.325) 5.543 2.801 ( 0.000 -2.018 6.985) 7.270 2.901 ( 0.000 9.053 1.630) 9.199 2.917 ( 0.000 1.821 1.690) 2.485 2.936 ( 0.000 5.921 4.916) 7.696 3.058 ( 0.000 -0.676 -2.180) 2.282 3.148 ( 0.000 0.782 -2.686) 2.798 3.872 ( 0.000 0.954 -4.866) 4.958 4.031 ( 0.000 -0.516 -3.855) 3.890 4.038 ( 0.000 -1.029 -1.517) 1.833 4.134 ( 0.000 -6.654 1.232) 6.767 4.272 ( 0.000 -0.350 1.251) 1.299 4.323 ( 0.000 1.597 -1.543) 2.220 4.383 ( 0.000 0.538 0.920) 1.066 4.487 ( 0.000 5.788 -0.724) 5.833 5.008 ( 0.000 -1.466 6.861) 7.015 5.275 ( 0.000 -6.323 3.327) 7.145 5.693 ( 0.000 -3.829 -2.870) 4.785 5.893 ( 0.000 -8.133 -6.360) 10.325 7.757 ( 0.000 -0.029 -0.498) 0.499 7.895 ( 0.000 2.550 2.915) 3.873 7.978 ( 0.000 -2.500 -4.082) 4.787 8.233 ( 0.000 -5.843 -2.578) 6.386 10.559 ( 0.000 0.203 1.305) 1.321 10.739 ( 0.000 -2.133 -0.130) 2.136 10.739 ( 0.000 -1.479 -1.352) 2.004 10.771 ( 0.000 -2.290 -0.955) 2.481 10.916 ( 0.000 -0.993 0.901) 1.341 10.938 ( 0.000 1.481 2.787) 3.156 10.951 ( 0.000 3.822 0.448) 3.848 11.099 ( 0.000 1.252 -0.571) 1.376 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.14 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 7.212 20.450 -0.614) 21.693 1.295 ( 10.433 20.753 6.018) 23.994 2.041 ( 6.406 11.220 16.669) 21.089 2.125 ( 3.202 21.565 4.705) 22.303 2.321 ( -6.656 1.629 -5.422) 8.738 2.528 ( 3.578 1.549 -10.635) 11.327 2.651 ( -10.866 -1.578 7.347) 13.211 2.796 ( -8.879 4.850 1.360) 10.208 2.935 ( 0.361 11.225 -0.264) 11.234 3.029 ( 5.968 -2.998 4.744) 8.192 3.084 ( 1.446 -0.589 -2.356) 2.826 3.138 ( -1.119 2.848 -2.399) 3.888 3.910 ( 3.243 0.736 -5.013) 6.015 3.973 ( -3.181 0.457 -2.545) 4.099 4.068 ( 3.251 -2.536 -1.258) 4.311 4.162 ( 2.338 -2.110 -0.880) 3.270 4.215 ( -0.594 -2.273 3.431) 4.158 4.373 ( -0.329 0.409 1.545) 1.632 4.506 ( 1.858 5.296 -0.268) 5.618 4.550 ( 14.363 -1.719 -3.874) 14.975 4.944 ( -6.379 -0.656 5.058) 8.167 5.199 ( -7.196 -5.015 2.656) 9.165 5.599 ( -8.338 -3.937 -1.263) 9.307 5.892 ( -0.682 -9.509 -6.353) 11.456 7.811 ( 4.489 -0.607 -1.004) 4.640 7.904 ( 1.110 2.831 2.956) 4.240 8.022 ( 4.436 -2.586 -3.753) 6.360 8.251 ( 1.712 -5.658 -2.673) 6.488 10.564 ( 0.575 0.020 1.231) 1.359 10.710 ( -2.259 -2.382 -0.219) 3.290 10.749 ( 0.927 -1.302 -1.237) 2.021 10.780 ( 0.506 -1.877 -0.230) 1.958 10.934 ( 1.505 0.725 1.028) 1.962 10.949 ( 0.570 3.353 1.472) 3.706 10.964 ( 1.891 0.014 0.477) 1.950 11.069 ( -2.599 2.451 0.314) 3.586 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.29 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 14.849 11.557 2.731) 19.013 1.512 ( 11.622 14.598 7.075) 19.955 2.026 ( -4.249 5.243 4.611) 8.174 2.189 ( -3.499 2.705 -5.082) 6.737 2.340 ( 5.606 15.098 9.920) 18.915 2.469 ( -2.375 5.675 6.877) 9.227 2.485 ( -10.369 4.711 2.289) 11.617 2.706 ( 2.762 3.733 -8.630) 9.800 2.928 ( -1.293 9.923 -1.900) 10.186 3.049 ( -4.951 3.963 -1.340) 6.482 3.119 ( 2.845 -5.049 1.502) 5.987 3.142 ( 1.712 1.879 -0.564) 2.603 3.928 ( 0.318 0.310 -1.488) 1.553 3.991 ( 2.351 -0.572 -4.242) 4.883 4.148 ( 4.521 -3.915 -2.023) 6.314 4.197 ( 0.836 -0.529 -0.323) 1.041 4.252 ( 3.977 -1.765 1.369) 4.562 4.389 ( 3.361 0.961 3.465) 4.922 4.539 ( 1.057 5.375 2.621) 6.072 4.767 ( 6.214 -1.304 -4.546) 7.809 4.799 ( -7.299 0.881 -0.111) 7.353 5.032 ( -10.075 -3.610 2.677) 11.032 5.470 ( -2.681 -8.082 -1.366) 8.624 5.842 ( -4.914 -11.901 -6.633) 14.484 7.887 ( 3.344 1.195 -0.165) 3.554 7.935 ( 1.796 2.566 2.656) 4.107 8.129 ( 6.174 -3.144 -3.585) 7.801 8.283 ( 1.239 -5.088 -2.872) 5.972 10.580 ( 1.010 -0.452 1.050) 1.526 10.667 ( -2.156 -2.123 0.172) 3.031 10.767 ( 0.843 -0.877 -0.701) 1.404 10.787 ( 0.154 -1.731 0.094) 1.740 10.948 ( 0.243 3.717 0.411) 3.748 10.980 ( 1.599 1.912 1.744) 3.042 10.994 ( 0.734 1.109 -0.643) 1.477 11.035 ( 0.121 0.498 0.862) 1.003 ======================= Grid point 94 (36/96) ======================= q-point: ( 0.43 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 13.036 6.977 3.978) 15.311 1.682 ( 2.773 6.946 8.474) 11.303 1.966 ( 2.058 8.261 1.848) 8.712 2.153 ( -9.286 3.925 0.493) 10.093 2.186 ( -2.628 1.971 3.670) 4.925 2.279 ( -8.183 1.283 5.876) 10.156 2.686 ( 13.638 15.398 2.982) 20.785 2.796 ( 5.102 6.538 -7.537) 11.206 2.882 ( -3.776 7.858 -5.690) 10.411 2.912 ( -9.181 9.620 0.232) 13.300 3.156 ( 1.352 -3.650 0.700) 3.955 3.167 ( 0.402 -1.689 1.290) 2.163 3.957 ( 2.517 -0.182 -1.345) 2.860 4.001 ( -1.336 -0.496 -2.746) 3.094 4.203 ( 0.937 -4.794 -0.909) 4.969 4.206 ( 0.234 -3.410 0.832) 3.518 4.339 ( 5.977 3.074 -0.115) 6.722 4.454 ( -3.615 5.085 -0.656) 6.274 4.576 ( 8.606 -0.310 6.236) 10.632 4.737 ( 1.444 1.608 -2.906) 3.622 4.762 ( -6.308 0.781 -0.373) 6.367 4.836 ( -9.070 -1.418 1.549) 9.310 5.535 ( 8.162 -13.065 -5.078) 16.221 5.708 ( -8.867 -13.400 -6.671) 17.398 7.938 ( 1.941 2.761 1.282) 3.610 7.956 ( 0.144 2.710 2.027) 3.387 8.232 ( 4.330 -3.647 -3.376) 6.592 8.285 ( -1.246 -4.306 -3.110) 5.456 10.602 ( 1.336 -1.045 0.822) 1.884 10.630 ( -1.710 -1.624 0.543) 2.420 10.780 ( 0.492 -0.871 -0.139) 1.010 10.786 ( -0.190 -1.333 0.097) 1.350 10.954 ( 0.481 4.237 0.687) 4.320 10.968 ( -1.023 4.495 0.952) 4.707 11.031 ( 1.847 -0.429 0.010) 1.896 11.048 ( 0.161 -1.298 -0.251) 1.332 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 0.000 22.881 -10.731) 25.272 1.626 ( 0.000 22.199 3.769) 22.516 2.129 ( 0.000 5.369 11.271) 12.484 2.385 ( 0.000 -2.412 -13.437) 13.652 2.470 ( 0.000 3.166 -4.243) 5.294 2.652 ( 0.000 27.010 8.761) 28.396 2.757 ( 0.000 -2.189 4.483) 4.989 2.829 ( 0.000 -4.823 5.303) 7.168 2.938 ( 0.000 -7.595 -0.739) 7.631 3.087 ( 0.000 9.330 0.881) 9.372 3.187 ( 0.000 8.729 -2.354) 9.041 3.237 ( 0.000 8.406 -0.587) 8.426 3.883 ( 0.000 -0.782 -2.365) 2.491 3.989 ( 0.000 -2.255 -2.050) 3.047 4.019 ( 0.000 -3.813 0.202) 3.819 4.048 ( 0.000 0.554 -3.084) 3.133 4.262 ( 0.000 -1.025 -1.955) 2.207 4.357 ( 0.000 1.598 -1.934) 2.509 4.404 ( 0.000 1.711 1.532) 2.297 4.563 ( 0.000 0.973 -6.844) 6.912 4.996 ( 0.000 0.801 10.496) 10.526 5.154 ( 0.000 -5.322 3.783) 6.530 5.571 ( 0.000 -7.993 -0.486) 8.008 5.692 ( 0.000 -11.872 -5.040) 12.897 7.758 ( 0.000 0.249 -0.816) 0.853 7.922 ( 0.000 -2.966 -4.150) 5.101 7.948 ( 0.000 2.705 3.397) 4.342 8.138 ( 0.000 -3.634 1.059) 3.785 10.563 ( 0.000 0.152 -0.545) 0.566 10.688 ( 0.000 -3.224 -1.268) 3.464 10.693 ( 0.000 -2.499 -0.113) 2.501 10.699 ( 0.000 -4.471 -2.148) 4.960 10.902 ( 0.000 0.593 0.732) 0.941 10.999 ( 0.000 0.890 -1.088) 1.405 11.016 ( 0.000 4.595 5.891) 7.471 11.135 ( 0.000 2.485 3.263) 4.101 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.14 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.250 20.384 -4.658) 20.911 1.711 ( 6.303 20.756 1.594) 21.750 2.137 ( 0.587 4.772 6.999) 8.491 2.324 ( -4.775 0.927 -7.639) 9.056 2.507 ( -0.124 -2.172 -2.611) 3.399 2.628 ( -4.668 4.722 0.935) 6.706 2.718 ( 4.334 21.922 7.591) 23.601 2.799 ( -8.552 -3.882 0.521) 9.407 2.936 ( 3.777 -5.250 2.026) 6.777 3.131 ( 2.559 6.502 -0.401) 6.999 3.176 ( -0.916 8.948 -1.392) 9.102 3.236 ( -0.282 7.762 0.284) 7.772 3.912 ( 2.560 -0.874 -2.491) 3.677 3.974 ( -0.719 -1.665 -2.884) 3.407 4.022 ( -0.468 -0.843 -0.790) 1.247 4.099 ( 6.243 -1.976 0.818) 6.599 4.231 ( -1.736 1.278 -2.730) 3.479 4.373 ( 0.557 -0.224 0.409) 0.726 4.511 ( 9.250 -1.097 -2.362) 9.610 4.583 ( 2.458 0.758 -5.630) 6.190 4.944 ( -5.336 1.108 8.681) 10.250 5.100 ( -5.462 -4.504 3.150) 7.749 5.479 ( -8.867 -7.777 0.441) 11.803 5.668 ( -2.742 -12.718 -4.741) 13.847 7.809 ( 4.752 0.317 -0.751) 4.822 7.961 ( 2.627 1.008 0.521) 2.861 7.969 ( 3.268 -0.885 -0.749) 3.468 8.159 ( 1.977 -3.559 0.775) 4.145 10.565 ( 0.222 -0.015 -0.538) 0.582 10.658 ( -1.943 -2.843 -0.676) 3.509 10.695 ( 0.702 -3.285 -1.044) 3.518 10.724 ( 1.043 -3.834 -1.468) 4.236 10.926 ( 2.356 0.457 0.599) 2.474 11.002 ( 0.294 1.184 -0.817) 1.468 11.025 ( 0.809 4.259 5.315) 6.859 11.122 ( -1.252 2.966 3.298) 4.608 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.29 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 7.195 14.460 0.211) 16.152 1.818 ( 4.361 15.527 3.560) 16.516 2.137 ( -0.868 6.139 0.697) 6.240 2.240 ( -3.184 2.707 -1.999) 4.633 2.384 ( -9.264 -1.904 5.788) 11.088 2.520 ( -11.224 0.305 1.045) 11.277 2.723 ( 4.770 1.003 -9.982) 11.109 2.864 ( 8.375 19.133 5.898) 21.703 2.978 ( 0.221 -4.867 -2.799) 5.619 3.159 ( 0.151 6.734 -0.703) 6.772 3.164 ( -0.073 9.051 1.075) 9.115 3.220 ( -1.348 6.817 1.524) 7.114 3.945 ( 0.473 1.112 -1.064) 1.610 3.977 ( 1.762 -0.408 -2.356) 2.971 4.055 ( 3.195 -4.853 -0.674) 5.849 4.189 ( -1.012 -0.392 -0.359) 1.143 4.252 ( 7.471 1.044 -2.312) 7.890 4.402 ( 3.556 0.232 2.548) 4.381 4.612 ( 2.297 0.962 -3.750) 4.501 4.715 ( 8.352 -3.528 -3.782) 9.824 4.810 ( -8.094 1.008 3.013) 8.695 4.961 ( -8.882 -3.136 2.772) 9.819 5.297 ( -8.004 -9.123 1.831) 12.273 5.580 ( -6.667 -14.116 -4.237) 16.176 7.909 ( 5.217 1.232 -0.101) 5.361 7.999 ( 1.803 3.397 3.070) 4.921 8.068 ( 5.899 -2.856 -2.536) 7.027 8.199 ( 1.786 -3.303 0.103) 3.757 10.571 ( 0.461 -0.419 -0.476) 0.784 10.625 ( -1.554 -2.082 -0.324) 2.618 10.711 ( 0.846 -3.743 -0.970) 3.959 10.736 ( 0.230 -3.740 -1.230) 3.944 10.980 ( 3.038 0.591 0.525) 3.139 11.012 ( 0.813 1.869 -0.036) 2.039 11.041 ( 0.727 3.458 3.872) 5.242 11.094 ( -1.514 3.499 3.098) 4.912 ======================= Grid point 101 (40/96) ======================= q-point: ( 0.43 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 9.856 8.791 2.875) 13.516 1.846 ( -2.555 8.931 4.851) 10.480 2.122 ( 0.839 6.849 -1.829) 7.138 2.213 ( -7.960 0.829 3.096) 8.582 2.230 ( 2.003 4.308 1.585) 5.008 2.324 ( -7.822 3.405 4.331) 9.567 2.840 ( 6.167 -0.824 -10.557) 12.254 2.934 ( -3.340 -3.617 -7.232) 8.748 3.022 ( 6.512 15.310 2.508) 16.826 3.124 ( -3.890 10.791 -0.175) 11.472 3.176 ( 1.126 6.804 2.569) 7.359 3.197 ( -1.058 5.480 2.506) 6.118 3.966 ( 1.802 1.092 -0.338) 2.134 3.994 ( -0.546 -0.049 -1.516) 1.612 4.114 ( 2.669 -4.080 -0.884) 4.955 4.157 ( -1.945 -1.882 -1.164) 2.946 4.397 ( 8.087 2.331 -0.531) 8.433 4.541 ( 9.257 0.734 0.810) 9.321 4.569 ( -7.239 2.084 3.183) 8.178 4.723 ( -1.670 -2.720 -2.362) 3.970 4.762 ( -4.913 -0.018 -0.306) 4.922 4.799 ( -4.097 -2.530 -1.005) 4.919 5.267 ( 5.317 -13.437 -0.642) 14.465 5.424 ( -9.309 -14.725 -3.361) 17.741 7.990 ( 3.004 2.515 1.135) 4.079 8.018 ( -0.059 3.281 2.309) 4.012 8.167 ( 4.020 -2.845 -1.591) 5.175 8.212 ( -0.702 -2.992 -0.718) 3.156 10.583 ( 0.737 -0.904 -0.338) 1.215 10.600 ( -1.103 -1.434 -0.235) 1.825 10.725 ( 0.654 -3.908 -0.898) 4.063 10.735 ( -0.316 -3.815 -0.986) 3.953 11.023 ( 1.364 2.439 0.803) 2.908 11.038 ( 1.631 1.638 1.229) 2.618 11.044 ( -0.289 2.964 2.254) 3.735 11.069 ( -1.243 2.673 2.398) 3.800 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.000 15.144 -8.744) 17.487 2.032 ( 0.000 18.547 0.412) 18.552 2.264 ( 0.000 8.623 6.640) 10.884 2.326 ( 0.000 -3.773 -8.070) 8.909 2.508 ( 0.000 1.683 -3.001) 3.440 2.701 ( 0.000 -3.418 1.613) 3.779 2.745 ( 0.000 -3.875 1.465) 4.142 2.779 ( 0.000 -7.923 0.616) 7.947 3.118 ( 0.000 15.646 1.228) 15.694 3.245 ( 0.000 0.468 -0.809) 0.935 3.270 ( 0.000 11.304 3.862) 11.945 3.462 ( 0.000 10.439 -2.531) 10.742 3.839 ( 0.000 -2.270 3.059) 3.810 3.944 ( 0.000 -2.403 -1.424) 2.793 4.002 ( 0.000 1.087 -3.448) 3.616 4.055 ( 0.000 0.141 -1.637) 1.643 4.236 ( 0.000 -1.249 -5.472) 5.612 4.372 ( 0.000 -0.798 -4.152) 4.228 4.447 ( 0.000 2.332 2.072) 3.120 4.527 ( 0.000 -3.236 -7.576) 8.238 5.039 ( 0.000 2.799 12.327) 12.641 5.088 ( 0.000 -0.760 2.229) 2.355 5.392 ( 0.000 -9.957 1.169) 10.026 5.454 ( 0.000 -11.350 -2.080) 11.539 7.768 ( 0.000 0.799 -1.394) 1.606 7.868 ( 0.000 -2.508 -3.676) 4.450 7.997 ( 0.000 2.166 3.863) 4.429 8.086 ( 0.000 -1.834 3.132) 3.630 10.563 ( 0.000 -0.171 -1.857) 1.864 10.609 ( 0.000 -3.562 -2.148) 4.159 10.640 ( 0.000 -2.081 -0.579) 2.160 10.645 ( 0.000 -2.232 0.188) 2.240 10.923 ( 0.000 1.302 -0.378) 1.356 10.996 ( 0.000 -0.831 -1.997) 2.163 11.104 ( 0.000 4.056 7.404) 8.442 11.182 ( 0.000 1.824 6.067) 6.335 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.14 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -2.671 15.227 -4.402) 16.074 2.086 ( 2.757 16.442 -0.251) 16.673 2.247 ( -0.052 5.859 0.532) 5.883 2.322 ( -1.337 -0.391 -1.992) 2.431 2.474 ( -4.297 -0.296 -0.768) 4.375 2.652 ( -3.272 -0.132 -1.248) 3.505 2.683 ( -5.230 -6.044 -0.756) 8.028 2.808 ( 2.161 -6.606 0.698) 6.986 3.145 ( 2.472 12.998 0.631) 13.246 3.258 ( 1.500 4.268 1.122) 4.661 3.291 ( 1.642 9.158 2.139) 9.547 3.445 ( -1.750 10.056 -2.115) 10.424 3.871 ( 3.155 -2.403 1.596) 4.275 3.937 ( 0.546 -1.173 -2.020) 2.399 4.034 ( -1.655 1.081 -1.209) 2.317 4.082 ( 6.558 -0.214 -0.759) 6.605 4.235 ( -0.159 -0.595 -6.449) 6.478 4.368 ( 0.157 -0.812 -2.679) 2.804 4.504 ( 5.288 0.269 0.460) 5.315 4.544 ( 2.003 -3.365 -6.102) 7.251 4.984 ( -5.604 2.109 10.127) 11.765 5.046 ( -4.341 -0.244 2.072) 4.816 5.308 ( -8.304 -9.145 2.216) 12.550 5.419 ( -3.696 -11.820 -2.121) 12.565 7.821 ( 5.108 0.880 -1.067) 5.292 7.914 ( 4.548 -2.336 -3.044) 5.951 8.017 ( 1.980 2.349 3.696) 4.806 8.108 ( 2.125 -1.765 2.808) 3.939 10.562 ( -0.068 -0.315 -1.738) 1.768 10.603 ( -0.582 -2.499 -1.346) 2.898 10.637 ( 0.046 -2.407 -0.661) 2.496 10.653 ( 0.453 -2.990 -0.521) 3.069 10.945 ( 2.259 1.255 -0.147) 2.589 11.006 ( 1.039 -0.437 -1.563) 1.927 11.106 ( 0.236 3.801 6.862) 7.848 11.174 ( -0.822 1.963 5.715) 6.098 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.29 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 1.722 12.629 -0.029) 12.745 2.083 ( -2.427 9.939 1.061) 10.285 2.255 ( -2.566 3.978 -0.390) 4.750 2.299 ( 0.916 4.492 0.085) 4.585 2.352 ( -6.820 -0.095 0.979) 6.891 2.511 ( -7.392 -0.386 1.596) 7.572 2.704 ( 3.704 -2.181 -7.157) 8.348 2.830 ( 0.165 -7.407 -2.048) 7.687 3.198 ( 2.949 8.955 -0.011) 9.428 3.296 ( 2.209 7.761 1.391) 8.188 3.317 ( 0.887 8.046 0.204) 8.098 3.402 ( -2.575 9.361 -1.167) 9.779 3.945 ( 4.304 -1.720 -0.737) 4.693 3.965 ( 1.992 -1.003 -0.606) 2.311 4.013 ( -0.219 1.767 -0.241) 1.797 4.169 ( -0.347 -1.811 -0.787) 2.005 4.275 ( 6.676 1.064 -5.061) 8.445 4.396 ( 3.419 -0.949 -0.363) 3.567 4.584 ( 3.044 -2.607 -3.890) 5.585 4.641 ( 7.380 -3.536 -0.716) 8.215 4.841 ( -9.119 1.418 5.089) 10.539 4.927 ( -8.137 -0.076 1.225) 8.229 5.123 ( -9.447 -8.045 4.055) 13.055 5.314 ( -7.259 -12.187 -1.534) 14.268 7.935 ( 6.247 1.349 -0.160) 6.393 8.020 ( 6.041 -1.997 -1.621) 6.566 8.059 ( 2.043 2.590 3.109) 4.533 8.152 ( 2.000 -1.621 1.979) 3.247 10.562 ( 0.122 -0.502 -1.378) 1.472 10.590 ( -0.727 -1.288 -0.661) 1.620 10.641 ( 0.338 -3.085 -0.950) 3.246 10.658 ( 0.037 -3.640 -0.961) 3.765 11.000 ( 3.297 1.238 0.568) 3.567 11.034 ( 1.853 0.501 -0.354) 1.952 11.109 ( -0.149 3.127 5.399) 6.241 11.152 ( -1.485 2.133 4.704) 5.374 ======================= Grid point 108 (44/96) ======================= q-point: ( 0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 5.982 8.673 2.349) 10.794 2.010 ( -5.599 7.303 2.344) 9.496 2.190 ( -2.031 -0.008 0.913) 2.227 2.217 ( -4.577 0.079 1.581) 4.843 2.359 ( 2.766 8.111 -0.737) 8.601 2.415 ( -3.342 5.724 1.317) 6.758 2.774 ( 3.151 -4.914 -6.710) 8.893 2.817 ( -1.492 -6.868 -4.510) 8.351 3.256 ( 3.128 7.757 -0.854) 8.408 3.308 ( -1.844 8.349 -1.421) 8.667 3.335 ( 1.480 7.573 0.030) 7.717 3.360 ( -1.495 8.875 0.266) 9.004 3.993 ( 1.256 0.924 -0.136) 1.565 4.004 ( 0.480 1.425 0.524) 1.592 4.045 ( 3.982 -2.619 -1.961) 5.154 4.121 ( -3.631 -1.885 -2.710) 4.907 4.422 ( 8.259 0.390 -0.358) 8.276 4.510 ( 6.639 -1.924 3.340) 7.677 4.608 ( -3.516 -0.906 -2.777) 4.571 4.676 ( -5.092 -1.346 0.532) 5.294 4.741 ( 0.734 -2.206 -0.678) 2.421 4.772 ( -5.454 1.268 -0.035) 5.600 5.031 ( 1.741 -9.994 2.868) 10.542 5.156 ( -8.860 -11.933 -0.443) 14.869 8.035 ( 3.929 2.057 1.090) 4.567 8.076 ( -0.389 2.497 2.273) 3.399 8.122 ( 4.107 -1.679 -0.320) 4.448 8.168 ( -0.627 -1.572 0.888) 1.911 10.567 ( 0.412 -0.596 -0.930) 1.179 10.577 ( -0.634 -0.766 -0.628) 1.176 10.648 ( 0.395 -3.554 -1.032) 3.722 10.655 ( -0.287 -3.791 -1.085) 3.953 11.059 ( 2.601 1.562 1.740) 3.498 11.074 ( 2.210 1.442 1.443) 3.007 11.096 ( -1.141 2.297 3.443) 4.293 11.118 ( -2.063 1.945 3.223) 4.292 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 0.000 8.371 -3.417) 9.042 2.229 ( 0.000 -5.463 -2.056) 5.837 2.346 ( 0.000 12.472 -3.688) 13.006 2.448 ( 0.000 8.205 0.577) 8.225 2.524 ( 0.000 -1.536 -3.095) 3.455 2.622 ( 0.000 -7.426 0.665) 7.456 2.635 ( 0.000 -1.246 0.820) 1.492 2.679 ( 0.000 -3.683 -0.467) 3.712 3.238 ( 0.000 1.033 -1.262) 1.631 3.242 ( 0.000 -0.188 -0.412) 0.453 3.527 ( 0.000 10.006 3.352) 10.552 3.598 ( 0.000 2.490 -1.103) 2.723 3.830 ( 0.000 1.557 1.658) 2.274 3.887 ( 0.000 -3.415 -0.099) 3.416 4.032 ( 0.000 1.545 -1.338) 2.043 4.052 ( 0.000 -0.486 -0.301) 0.572 4.234 ( 0.000 1.629 -9.291) 9.433 4.306 ( 0.000 -4.921 -9.528) 10.724 4.484 ( 0.000 1.223 0.998) 1.579 4.494 ( 0.000 -0.220 -1.872) 1.884 5.085 ( 0.000 3.352 5.361) 6.323 5.142 ( 0.000 4.953 5.379) 7.313 5.201 ( 0.000 -8.384 2.114) 8.646 5.266 ( 0.000 -7.795 2.849) 8.299 7.790 ( 0.000 1.424 -2.156) 2.584 7.824 ( 0.000 -1.967 -2.961) 3.555 8.033 ( 0.000 1.476 4.128) 4.383 8.058 ( 0.000 -1.205 3.987) 4.165 10.557 ( 0.000 -0.268 -2.296) 2.312 10.563 ( 0.000 -1.145 -2.033) 2.333 10.612 ( 0.000 -0.729 -0.276) 0.779 10.613 ( 0.000 -0.835 0.207) 0.860 10.949 ( 0.000 1.330 -1.339) 1.887 10.975 ( 0.000 -1.250 -1.931) 2.301 11.169 ( 0.000 2.479 7.976) 8.352 11.197 ( 0.000 -0.314 7.534) 7.541 ======================= Grid point 113 (46/96) ======================= q-point: ( 0.14 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -2.691 9.080 -1.596) 9.604 2.198 ( -2.894 -4.685 -0.543) 5.533 2.387 ( 3.148 9.761 -4.794) 11.321 2.426 ( -2.639 7.963 1.026) 8.451 2.482 ( -5.323 -0.093 -2.647) 5.946 2.564 ( -3.301 -5.912 -0.485) 6.789 2.634 ( -0.872 -1.311 -0.219) 1.589 2.678 ( 0.648 -5.825 0.202) 5.865 3.250 ( 2.071 2.515 -0.703) 3.333 3.287 ( 3.401 -0.751 -1.271) 3.707 3.516 ( -1.078 8.399 1.409) 8.584 3.576 ( -2.116 2.294 -1.159) 3.329 3.862 ( 2.983 1.789 1.274) 3.704 3.910 ( 2.092 -2.075 0.818) 3.058 4.055 ( 0.561 1.114 -0.470) 1.333 4.075 ( 3.679 -0.729 -0.138) 3.753 4.240 ( 0.948 1.880 -9.743) 9.968 4.311 ( 0.868 -4.516 -8.875) 9.995 4.509 ( 2.036 0.034 0.175) 2.043 4.512 ( 2.404 0.091 0.378) 2.435 5.022 ( -6.392 2.866 5.448) 8.875 5.084 ( -6.071 1.444 2.332) 6.662 5.148 ( -5.281 -4.523 4.774) 8.435 5.225 ( -4.056 -7.664 1.790) 8.854 7.843 ( 5.163 1.337 -1.665) 5.587 7.873 ( 4.899 -1.773 -2.360) 5.719 8.055 ( 2.193 1.543 3.873) 4.711 8.081 ( 2.225 -1.181 3.678) 4.458 10.556 ( -0.044 -0.065 -2.007) 2.008 10.567 ( 0.306 -1.206 -2.034) 2.385 10.606 ( -0.449 -0.617 -0.087) 0.769 10.612 ( -0.211 -1.168 -0.160) 1.198 10.970 ( 2.106 1.192 -0.951) 2.600 10.991 ( 1.708 -0.971 -1.472) 2.455 11.168 ( -0.234 2.268 7.437) 7.779 11.192 ( -0.583 -0.165 7.044) 7.070 ======================= Grid point 114 (47/96) ======================= q-point: ( 0.29 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( -0.908 8.459 0.891) 8.554 2.142 ( -2.449 -3.227 0.915) 4.153 2.308 ( -8.331 2.703 1.161) 8.835 2.338 ( -8.027 -0.275 -0.343) 8.039 2.466 ( 3.266 7.973 -3.843) 9.434 2.533 ( 0.148 2.286 -1.057) 2.522 2.641 ( 1.019 -3.559 -2.725) 4.596 2.686 ( 0.088 -6.724 -1.108) 6.816 3.305 ( 3.475 3.980 -1.014) 5.380 3.355 ( 3.533 -0.373 -1.450) 3.837 3.488 ( -1.921 5.874 -1.448) 6.348 3.527 ( -2.820 2.274 -1.333) 3.861 3.929 ( 3.891 0.956 0.464) 4.034 3.955 ( 2.542 -0.895 0.906) 2.843 4.064 ( 0.043 2.947 -0.574) 3.003 4.121 ( -0.061 -2.808 -0.724) 2.900 4.300 ( 5.902 1.956 -7.156) 9.480 4.356 ( 4.348 -3.103 -6.012) 8.043 4.555 ( 2.874 0.327 1.273) 3.161 4.585 ( 4.759 -2.239 2.351) 5.761 4.868 ( -9.048 1.967 3.415) 9.869 4.923 ( -9.693 -2.404 0.687) 10.010 5.027 ( -7.161 0.484 5.045) 8.773 5.118 ( -7.172 -7.542 1.326) 10.492 7.961 ( 6.618 1.286 -0.500) 6.760 7.987 ( 6.447 -1.414 -1.001) 6.676 8.101 ( 2.092 1.630 3.164) 4.128 8.127 ( 2.087 -1.131 2.863) 3.719 10.557 ( 0.239 0.252 -1.554) 1.593 10.572 ( 0.213 -0.885 -1.640) 1.876 10.597 ( -0.473 -0.990 -0.384) 1.162 10.606 ( -0.444 -1.582 -0.465) 1.708 11.022 ( 3.235 0.919 0.172) 3.368 11.035 ( 2.763 -0.337 -0.183) 2.789 11.158 ( -0.884 1.751 5.967) 6.282 11.174 ( -1.339 0.134 5.695) 5.852 ======================= Grid point 115 (48/96) ======================= q-point: ( 0.43 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 3.092 6.454 1.977) 7.425 2.116 ( -1.587 1.755 1.126) 2.621 2.162 ( -4.470 -0.668 2.290) 5.067 2.203 ( -5.595 -1.865 0.947) 5.973 2.517 ( 2.097 7.561 -2.503) 8.236 2.540 ( -0.169 6.665 -1.339) 6.800 2.662 ( 1.150 -6.278 -3.800) 7.428 2.681 ( -0.719 -6.832 -2.829) 7.429 3.374 ( 3.679 4.538 -1.710) 6.087 3.417 ( 2.802 1.016 -1.581) 3.374 3.442 ( -2.799 4.333 -2.355) 5.671 3.474 ( -2.785 1.845 -1.423) 3.631 3.999 ( 3.033 0.300 0.267) 3.060 4.011 ( 3.796 -0.692 -1.313) 4.075 4.047 ( -1.876 1.874 -0.513) 2.701 4.083 ( -3.349 -1.882 -2.209) 4.431 4.434 ( 7.651 1.432 -1.645) 7.955 4.476 ( 7.378 -2.044 -1.236) 7.755 4.574 ( -3.392 -0.227 1.341) 3.655 4.619 ( -4.644 -3.795 1.990) 6.319 4.760 ( 1.024 2.920 1.217) 3.325 4.805 ( -0.510 0.513 -0.258) 0.768 4.895 ( -5.012 -2.329 4.063) 6.859 4.966 ( -8.271 -7.263 1.340) 11.089 8.070 ( 4.372 1.436 0.865) 4.683 8.094 ( 4.331 -1.110 0.480) 4.497 8.118 ( -0.590 1.518 2.094) 2.653 8.143 ( -0.691 -1.122 1.743) 2.185 10.564 ( 0.455 0.453 -1.077) 1.254 10.572 ( -0.273 0.261 -0.961) 1.033 10.592 ( 0.031 -2.027 -0.965) 2.245 10.597 ( -0.410 -1.984 -0.848) 2.196 11.084 ( 3.005 0.845 1.881) 3.645 11.090 ( 2.896 0.230 1.708) 3.370 11.131 ( -1.948 1.170 3.943) 4.551 11.140 ( -2.258 0.307 3.796) 4.428 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 0.000 23.034) 23.034 1.229 ( 0.000 0.000 27.124) 27.124 1.376 ( 0.000 0.000 21.935) 21.935 2.109 ( 0.000 0.000 -3.702) 3.702 2.132 ( 0.000 0.000 -16.739) 16.739 2.517 ( 0.000 0.000 16.343) 16.343 2.645 ( 0.000 0.000 -14.967) 14.967 2.737 ( 0.000 0.000 2.361) 2.361 2.758 ( 0.000 0.000 1.755) 1.755 3.003 ( 0.000 0.000 6.189) 6.189 3.067 ( 0.000 0.000 -4.603) 4.603 3.172 ( 0.000 0.000 -3.159) 3.159 3.936 ( 0.000 0.000 -0.082) 0.082 3.948 ( 0.000 0.000 -2.417) 2.417 4.095 ( 0.000 0.000 1.841) 1.841 4.179 ( 0.000 0.000 -1.563) 1.563 4.236 ( 0.000 0.000 -4.222) 4.222 4.239 ( 0.000 0.000 -3.464) 3.464 4.443 ( 0.000 0.000 5.919) 5.919 4.591 ( 0.000 0.000 -0.979) 0.979 5.204 ( 0.000 0.000 10.057) 10.057 5.492 ( 0.000 0.000 4.485) 4.485 5.505 ( 0.000 0.000 -0.721) 0.721 5.846 ( 0.000 0.000 -12.000) 12.000 7.757 ( 0.000 0.000 0.852) 0.852 7.915 ( 0.000 0.000 4.904) 4.904 7.923 ( 0.000 0.000 -6.207) 6.207 8.213 ( 0.000 0.000 -9.822) 9.822 10.669 ( 0.000 0.000 6.032) 6.032 10.739 ( 0.000 0.000 1.236) 1.236 10.793 ( 0.000 0.000 -1.254) 1.254 10.824 ( 0.000 0.000 0.698) 0.698 10.845 ( 0.000 0.000 -0.167) 0.167 10.865 ( 0.000 0.000 -1.868) 1.868 10.976 ( 0.000 0.000 -0.745) 0.745 10.983 ( 0.000 0.000 -2.221) 2.221 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 9.007 0.000 18.782) 20.830 1.330 ( 10.121 0.000 24.333) 26.354 1.515 ( 11.983 0.000 12.680) 17.446 2.110 ( 1.786 0.000 1.853) 2.574 2.166 ( 3.367 0.000 -15.545) 15.906 2.426 ( -6.910 0.000 15.135) 16.638 2.672 ( -6.261 0.000 3.339) 7.095 2.742 ( -2.068 0.000 0.463) 2.119 2.755 ( 5.666 0.000 -11.280) 12.623 2.861 ( -7.921 0.000 3.015) 8.476 3.114 ( -4.622 0.000 -3.380) 5.726 3.158 ( 3.500 0.000 -2.466) 4.282 3.865 ( -2.228 0.000 0.679) 2.329 3.922 ( -1.409 0.000 -2.792) 3.127 4.119 ( 2.319 0.000 1.368) 2.692 4.220 ( 6.061 0.000 2.081) 6.408 4.238 ( 0.177 0.000 -3.665) 3.669 4.447 ( 0.399 0.000 5.376) 5.391 4.459 ( 13.332 0.000 -8.234) 15.670 4.583 ( -0.819 0.000 -0.911) 1.225 5.093 ( -10.226 0.000 10.550) 14.692 5.389 ( -8.755 0.000 5.429) 10.301 5.479 ( -2.359 0.000 -2.584) 3.499 5.875 ( 1.323 0.000 -12.274) 12.345 7.809 ( 3.785 0.000 -0.520) 3.821 7.909 ( 1.358 0.000 2.230) 2.611 7.976 ( 4.050 0.000 -3.521) 5.367 8.230 ( 1.510 0.000 -9.501) 9.620 10.677 ( 0.863 0.000 5.930) 5.993 10.743 ( 0.362 0.000 1.152) 1.207 10.793 ( -0.061 0.000 -1.120) 1.122 10.822 ( -0.198 0.000 0.611) 0.642 10.843 ( -0.279 0.000 -0.196) 0.341 10.869 ( -0.884 0.000 -2.058) 2.239 10.931 ( -0.954 0.000 1.365) 1.665 11.017 ( 1.628 0.000 -3.016) 3.427 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 15.630 0.000 12.624) 20.091 1.579 ( 15.383 0.000 18.680) 24.198 1.738 ( 10.706 0.000 -2.279) 10.946 2.214 ( 3.400 0.000 11.321) 11.820 2.237 ( 2.787 0.000 -10.362) 10.731 2.283 ( -2.445 0.000 16.016) 16.202 2.524 ( -8.046 0.000 3.115) 8.628 2.608 ( -12.566 0.000 3.200) 12.967 2.680 ( -4.328 0.000 -2.191) 4.851 2.888 ( -2.155 0.000 -9.535) 9.776 3.034 ( 1.155 0.000 -2.435) 2.695 3.204 ( 0.957 0.000 -4.708) 4.804 3.888 ( 3.180 0.000 -0.209) 3.187 3.928 ( 2.263 0.000 -2.236) 3.182 4.171 ( 2.838 0.000 0.481) 2.879 4.241 ( 0.121 0.000 -2.337) 2.340 4.357 ( 7.665 0.000 3.383) 8.378 4.460 ( 1.029 0.000 3.871) 4.005 4.560 ( -1.588 0.000 -0.595) 1.696 4.622 ( 2.865 0.000 -6.485) 7.090 4.895 ( -8.645 0.000 11.800) 14.628 5.194 ( -11.207 0.000 4.620) 12.122 5.471 ( 2.513 0.000 -6.694) 7.150 5.851 ( -4.111 0.000 -14.443) 15.016 7.867 ( 2.788 0.000 1.509) 3.170 7.947 ( 1.556 0.000 3.278) 3.629 8.074 ( 5.911 0.000 -6.422) 8.728 8.254 ( 0.650 0.000 -8.912) 8.936 10.700 ( 1.453 0.000 5.587) 5.773 10.752 ( 0.647 0.000 0.922) 1.126 10.790 ( -0.317 0.000 -0.603) 0.682 10.819 ( -0.101 0.000 0.245) 0.265 10.819 ( -3.097 0.000 2.074) 3.727 10.836 ( -0.448 0.000 -0.265) 0.520 10.964 ( 3.009 0.000 -1.351) 3.298 11.043 ( 0.960 0.000 -3.867) 3.985 ======================= Grid point 157 (52/96) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 15.160 0.000 11.039) 18.753 1.862 ( -3.761 0.000 6.344) 7.375 1.883 ( 16.035 0.000 13.036) 20.665 2.124 ( 3.538 0.000 1.801) 3.970 2.158 ( -11.720 0.000 5.999) 13.166 2.335 ( -12.807 0.000 0.619) 12.822 2.480 ( 3.894 0.000 -6.447) 7.532 2.508 ( 12.135 0.000 10.552) 16.081 2.583 ( -5.799 0.000 -5.416) 7.935 2.736 ( -10.843 0.000 2.314) 11.087 3.125 ( 5.051 0.000 -6.875) 8.531 3.193 ( -2.094 0.000 -6.220) 6.563 3.948 ( 2.953 0.000 0.126) 2.956 3.974 ( 0.961 0.000 -1.001) 1.387 4.216 ( 1.812 0.000 -0.203) 1.823 4.238 ( -0.556 0.000 -1.012) 1.154 4.487 ( 5.735 0.000 1.435) 5.912 4.487 ( 1.815 0.000 1.873) 2.608 4.525 ( -2.055 0.000 0.254) 2.071 4.587 ( -4.822 0.000 -2.207) 5.303 4.837 ( 3.290 0.000 10.838) 11.326 4.983 ( -10.534 0.000 7.369) 12.856 5.575 ( 7.723 0.000 -13.366) 15.437 5.731 ( -7.984 0.000 -15.529) 17.461 7.919 ( 2.525 0.000 3.318) 4.169 7.953 ( -0.861 0.000 3.740) 3.837 8.179 ( 4.726 0.000 -7.732) 9.062 8.243 ( -1.988 0.000 -8.362) 8.595 10.731 ( 1.793 0.000 4.956) 5.271 10.766 ( 0.778 0.000 0.584) 0.973 10.768 ( -2.269 0.000 3.945) 4.550 10.780 ( -0.672 0.000 0.104) 0.680 10.820 ( 0.238 0.000 -0.196) 0.308 10.827 ( -0.441 0.000 -0.313) 0.541 11.018 ( 2.416 0.000 -3.100) 3.930 11.047 ( -0.608 0.000 -3.978) 4.024 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 -5.920 24.893) 25.587 1.120 ( 0.000 9.929 18.347) 20.861 1.774 ( 0.000 23.771 12.975) 27.082 2.112 ( 0.000 -1.455 -17.449) 17.510 2.151 ( 0.000 5.155 2.798) 5.865 2.507 ( 0.000 -0.788 14.837) 14.858 2.723 ( 0.000 7.547 -8.154) 11.111 2.793 ( 0.000 5.287 2.228) 5.737 2.834 ( 0.000 6.815 -2.827) 7.378 2.984 ( 0.000 -1.817 5.954) 6.225 3.042 ( 0.000 -2.332 -3.890) 4.535 3.145 ( 0.000 -2.703 -3.041) 4.069 3.877 ( 0.000 -4.160 1.051) 4.291 3.943 ( 0.000 -0.404 -3.138) 3.164 4.067 ( 0.000 -2.432 0.489) 2.480 4.150 ( 0.000 -2.015 -3.604) 4.129 4.259 ( 0.000 1.732 -2.037) 2.674 4.278 ( 0.000 2.584 -2.297) 3.458 4.453 ( 0.000 0.816 3.575) 3.667 4.499 ( 0.000 -6.676 2.188) 7.025 5.200 ( 0.000 -0.355 10.583) 10.589 5.460 ( 0.000 -3.196 5.044) 5.971 5.580 ( 0.000 4.481 -4.647) 6.455 5.813 ( 0.000 -3.349 -11.751) 12.219 7.757 ( 0.000 -0.066 0.747) 0.750 7.910 ( 0.000 -1.244 -6.008) 6.136 7.930 ( 0.000 1.527 4.792) 5.029 8.195 ( 0.000 -1.623 -7.958) 8.122 10.645 ( 0.000 -2.047 4.875) 5.287 10.742 ( 0.000 -0.111 0.564) 0.575 10.775 ( 0.000 -1.963 -0.682) 2.079 10.797 ( 0.000 -2.410 -1.221) 2.702 10.881 ( 0.000 3.793 0.464) 3.821 10.899 ( 0.000 2.900 -0.078) 2.901 10.969 ( 0.000 -0.825 -0.427) 0.929 11.017 ( 0.000 3.121 -1.815) 3.610 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.14 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 10.230 -1.196 19.876) 22.387 1.243 ( 11.966 5.093 16.450) 20.970 1.817 ( 3.628 17.756 3.950) 18.548 2.154 ( 3.275 -0.922 -14.337) 14.735 2.179 ( 4.737 8.433 9.191) 13.343 2.439 ( -5.565 1.231 13.625) 14.769 2.723 ( -7.050 4.373 3.028) 8.832 2.772 ( -0.109 4.303 -1.614) 4.597 2.825 ( -6.019 2.588 -1.072) 6.639 2.868 ( 0.729 3.630 -4.058) 5.493 3.095 ( -4.084 -1.788 -3.330) 5.565 3.130 ( 3.527 -2.575 -1.901) 4.763 3.861 ( 0.025 -0.396 0.383) 0.551 3.913 ( -1.280 -0.481 -2.658) 2.990 4.098 ( 2.739 -2.154 0.456) 3.514 4.157 ( 2.627 -2.794 -0.874) 3.934 4.289 ( 1.911 1.783 -0.433) 2.649 4.442 ( 7.690 -0.880 -4.330) 8.869 4.471 ( 5.954 0.931 -0.165) 6.029 4.497 ( -0.028 -5.806 1.859) 6.097 5.102 ( -9.547 0.479 10.326) 14.072 5.363 ( -8.380 -2.650 5.582) 10.412 5.527 ( -4.739 2.932 -4.481) 7.151 5.834 ( 0.686 -4.136 -11.816) 12.538 7.805 ( 3.952 -0.262 -0.082) 3.962 7.920 ( 1.738 0.912 0.450) 2.013 7.971 ( 3.722 -0.315 -1.523) 4.034 8.212 ( 1.555 -1.620 -7.827) 8.142 10.649 ( 0.469 -2.252 4.491) 5.046 10.750 ( 0.831 0.210 0.794) 1.169 10.754 ( -1.517 -2.874 -0.687) 3.322 10.810 ( 0.713 -1.470 -0.485) 1.704 10.881 ( -0.030 3.850 0.478) 3.879 10.911 ( 1.046 2.829 -1.033) 3.188 10.958 ( -1.128 1.875 0.512) 2.247 11.015 ( 0.373 0.703 -1.746) 1.918 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.29 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 15.355 1.614 13.586) 20.566 1.529 ( 17.126 1.417 12.145) 21.043 1.895 ( 5.017 9.471 -3.350) 11.229 2.186 ( -3.163 -2.381 0.536) 3.995 2.293 ( 2.125 6.591 6.836) 9.731 2.388 ( 6.218 9.297 9.957) 14.975 2.553 ( -9.428 1.927 3.144) 10.124 2.608 ( -11.760 0.568 3.024) 12.156 2.735 ( -4.515 5.003 -2.869) 7.324 2.926 ( -3.429 3.786 -6.991) 8.659 3.033 ( 2.745 0.276 -3.057) 4.118 3.179 ( 1.274 -2.234 -3.821) 4.606 3.896 ( 2.609 0.702 -0.101) 2.704 3.925 ( 2.630 -0.150 -2.061) 3.345 4.157 ( 3.246 -1.484 -0.509) 3.605 4.209 ( 2.065 -2.642 -2.062) 3.937 4.347 ( 3.829 -0.787 3.957) 5.562 4.472 ( 0.374 -2.360 2.066) 3.159 4.506 ( 2.006 -0.032 0.193) 2.016 4.644 ( 5.231 0.668 -7.529) 9.192 4.903 ( -9.358 0.500 11.035) 14.477 5.176 ( -11.016 -1.966 4.884) 12.210 5.464 ( -0.502 -1.157 -5.793) 5.928 5.800 ( -4.520 -5.113 -13.494) 15.122 7.876 ( 3.481 0.783 1.272) 3.788 7.959 ( 1.617 1.340 3.447) 4.037 8.066 ( 5.841 -0.814 -5.550) 8.098 8.238 ( 0.803 -1.479 -7.530) 7.716 10.661 ( 0.808 -2.710 3.546) 4.535 10.725 ( -1.481 -3.404 0.075) 3.714 10.770 ( 1.121 0.722 1.251) 1.829 10.816 ( -0.069 -0.548 0.474) 0.728 10.880 ( -0.035 4.081 0.511) 4.113 10.907 ( -1.377 4.968 -0.109) 5.156 10.968 ( 2.251 0.941 -0.480) 2.487 11.030 ( 0.834 -0.888 -2.770) 3.026 ======================= Grid point 164 (56/96) ======================= q-point: ( 0.43 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 14.819 1.764 11.445) 18.806 1.827 ( 7.857 0.341 9.846) 12.601 1.965 ( 1.348 4.176 8.206) 9.306 2.101 ( 1.051 0.037 0.454) 1.146 2.222 ( -7.848 3.980 5.169) 10.205 2.345 ( -12.605 0.841 0.819) 12.659 2.503 ( 5.123 2.746 -5.971) 8.333 2.605 ( 9.912 8.920 8.370) 15.744 2.628 ( -6.174 4.165 -6.668) 9.996 2.790 ( -8.777 5.509 2.737) 10.718 3.123 ( 4.307 -0.003 -5.714) 7.156 3.178 ( -1.436 -1.304 -4.991) 5.355 3.946 ( 2.599 -0.107 0.322) 2.621 3.970 ( 0.765 -0.335 -0.770) 1.136 4.210 ( 2.096 -0.943 -1.869) 2.962 4.229 ( 0.082 -1.138 -2.253) 2.525 4.409 ( 2.680 -3.226 4.468) 6.128 4.458 ( -2.073 -2.420 2.865) 4.285 4.574 ( 4.450 3.562 -1.778) 5.971 4.652 ( -3.009 3.441 -3.805) 5.947 4.826 ( 2.427 -1.162 10.077) 10.430 4.966 ( -10.467 -1.781 6.809) 12.613 5.528 ( 6.634 -4.701 -11.519) 14.100 5.675 ( -7.996 -5.508 -14.122) 17.137 7.936 ( 2.665 1.575 3.013) 4.320 7.969 ( -0.667 1.568 3.710) 4.082 8.169 ( 4.613 -0.925 -6.736) 8.216 8.230 ( -1.794 -1.180 -7.189) 7.503 10.679 ( 1.003 -3.158 2.373) 4.075 10.700 ( -1.220 -3.427 1.181) 3.825 10.791 ( 1.071 0.786 1.513) 2.013 10.808 ( -0.742 0.257 1.248) 1.475 10.880 ( 0.105 4.524 0.586) 4.563 10.887 ( -0.646 5.128 0.648) 5.209 11.012 ( 1.992 -0.192 -2.385) 3.114 11.035 ( -0.400 -0.830 -3.142) 3.274 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 11.658 12.553) 17.131 1.373 ( 0.000 14.907 8.622) 17.221 2.099 ( 0.000 0.630 -14.895) 14.908 2.102 ( 0.000 8.354 -6.588) 10.640 2.420 ( 0.000 21.623 20.932) 30.094 2.495 ( 0.000 0.399 10.026) 10.034 2.898 ( 0.000 0.824 2.569) 2.698 2.903 ( 0.000 7.378 -1.493) 7.527 2.939 ( 0.000 0.194 -8.104) 8.106 2.961 ( 0.000 3.550 4.061) 5.393 3.032 ( 0.000 4.603 0.178) 4.607 3.080 ( 0.000 -1.732 -4.028) 4.384 3.826 ( 0.000 -0.725 0.140) 0.738 3.935 ( 0.000 -0.440 -4.508) 4.529 4.017 ( 0.000 -2.196 -0.471) 2.246 4.095 ( 0.000 -3.579 -3.400) 4.936 4.297 ( 0.000 1.953 -0.586) 2.039 4.316 ( 0.000 0.523 1.346) 1.444 4.392 ( 0.000 -3.207 0.588) 3.261 4.464 ( 0.000 -0.083 -1.541) 1.543 5.194 ( 0.000 -0.117 11.014) 11.015 5.374 ( 0.000 -5.184 6.192) 8.076 5.611 ( 0.000 -1.506 -5.394) 5.601 5.712 ( 0.000 -6.875 -10.744) 12.755 7.754 ( 0.000 -0.199 0.533) 0.569 7.876 ( 0.000 -2.042 -5.231) 5.616 7.972 ( 0.000 2.627 4.451) 5.168 8.162 ( 0.000 -1.469 -4.205) 4.455 10.601 ( 0.000 -2.207 2.774) 3.545 10.721 ( 0.000 -2.283 -0.592) 2.359 10.733 ( 0.000 -3.778 -2.482) 4.521 10.733 ( 0.000 -2.274 -0.525) 2.334 10.928 ( 0.000 -0.106 0.763) 0.770 10.955 ( 0.000 2.757 -0.125) 2.760 11.012 ( 0.000 5.406 3.542) 6.463 11.089 ( 0.000 4.590 -0.508) 4.618 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.14 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 10.230 9.542 12.473) 18.742 1.456 ( 8.314 14.003 7.591) 17.968 2.052 ( -1.722 6.996 -8.709) 11.302 2.146 ( 1.858 0.690 -9.249) 9.459 2.461 ( -3.023 3.035 8.180) 9.233 2.499 ( 7.424 19.538 18.027) 27.601 2.763 ( -10.197 -1.714 3.330) 10.863 2.839 ( -8.908 2.126 1.581) 9.294 2.910 ( -1.759 5.505 -2.807) 6.425 2.990 ( 3.199 5.126 -5.523) 8.186 3.073 ( -0.912 0.813 -2.029) 2.369 3.092 ( 3.458 2.004 -1.144) 4.157 3.857 ( 3.066 0.214 -0.541) 3.121 3.914 ( -1.154 0.457 -2.675) 2.949 4.044 ( 2.715 -2.880 -0.634) 4.009 4.114 ( 2.136 -2.122 -2.688) 4.036 4.288 ( 0.782 -1.833 2.975) 3.580 4.396 ( 0.612 -2.271 0.485) 2.401 4.442 ( 7.987 -0.242 -4.103) 8.983 4.492 ( 4.201 0.467 -2.284) 4.804 5.110 ( -8.613 0.517 10.378) 13.496 5.289 ( -7.557 -4.663 5.723) 10.565 5.540 ( -6.713 -1.927 -4.494) 8.305 5.715 ( -0.729 -7.800 -10.293) 12.935 7.802 ( 4.401 -0.042 0.398) 4.419 7.920 ( 4.301 -1.231 -4.596) 6.414 7.988 ( 1.640 2.271 4.077) 4.946 8.179 ( 1.557 -1.500 -4.277) 4.792 10.603 ( 0.246 -2.251 2.484) 3.361 10.696 ( -1.843 -3.120 -1.262) 3.837 10.733 ( 1.077 -2.067 -0.293) 2.349 10.764 ( 1.347 -3.090 -1.319) 3.620 10.940 ( 1.089 0.583 0.371) 1.290 10.959 ( 0.517 2.553 -0.089) 2.606 11.017 ( 0.376 5.095 3.016) 5.932 11.074 ( -1.341 4.835 0.068) 5.018 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 15.114 6.241 11.742) 20.131 1.662 ( 12.652 10.512 6.506) 17.689 2.049 ( 1.532 6.598 -4.843) 8.326 2.154 ( -2.341 -0.799 -0.100) 2.476 2.411 ( -1.562 4.962 -0.509) 5.227 2.546 ( -9.909 -1.165 4.535) 10.959 2.619 ( -9.262 3.017 3.175) 10.245 2.686 ( 5.856 14.503 9.887) 18.504 2.843 ( -5.164 4.438 -6.445) 9.376 3.023 ( -3.619 5.397 -0.627) 6.529 3.066 ( 4.062 3.576 -4.152) 6.821 3.148 ( 2.034 0.705 -1.450) 2.595 3.913 ( 1.453 1.035 0.047) 1.785 3.926 ( 3.232 0.324 -1.616) 3.628 4.108 ( 3.651 -3.328 -1.331) 5.116 4.167 ( 2.775 -1.427 -2.317) 3.887 4.313 ( 1.939 -2.632 4.008) 5.173 4.424 ( 2.525 -0.976 0.672) 2.789 4.532 ( 4.331 0.976 -2.700) 5.196 4.643 ( 7.275 -0.669 -6.676) 9.897 4.911 ( -10.705 0.410 9.777) 14.504 5.117 ( -10.378 -3.830 4.724) 12.029 5.412 ( -5.034 -4.144 -3.455) 7.379 5.658 ( -5.407 -8.995 -10.811) 15.067 7.895 ( 4.962 1.120 1.170) 5.220 7.999 ( 2.362 2.359 1.860) 3.821 8.046 ( 5.236 -0.826 -2.411) 5.823 8.207 ( 1.031 -1.434 -4.395) 4.736 10.610 ( 0.505 -2.377 1.815) 3.033 10.664 ( -1.496 -2.893 -0.527) 3.300 10.757 ( 1.285 -2.275 -0.170) 2.619 10.782 ( 0.573 -2.927 -0.660) 3.055 10.957 ( 0.704 3.147 0.525) 3.267 10.982 ( 1.623 1.793 -0.562) 2.483 11.020 ( -0.177 4.592 1.960) 4.996 11.051 ( -0.724 4.065 0.543) 4.164 ======================= Grid point 171 (60/96) ======================= q-point: ( 0.43 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 14.234 4.492 10.863) 18.461 1.882 ( 4.886 4.796 9.331) 11.573 2.034 ( -1.128 3.322 4.896) 6.023 2.134 ( 1.657 2.834 -1.999) 3.843 2.290 ( -8.180 2.721 5.004) 9.967 2.364 ( -10.187 1.003 1.724) 10.380 2.567 ( 6.272 3.049 -9.741) 11.980 2.714 ( -7.787 3.549 -10.100) 13.238 2.834 ( 6.832 13.428 7.197) 16.697 2.943 ( -4.814 9.491 2.736) 10.988 3.133 ( 2.775 1.309 -2.668) 4.066 3.164 ( -0.400 0.746 -2.060) 2.227 3.948 ( 1.898 0.394 0.555) 2.017 3.966 ( 0.494 0.015 -0.387) 0.628 4.167 ( 2.357 -3.188 -2.049) 4.463 4.193 ( -0.189 -2.424 -2.156) 3.250 4.376 ( 4.745 -0.059 3.596) 5.954 4.455 ( -1.467 1.558 1.071) 2.393 4.626 ( 5.185 1.709 -3.046) 6.252 4.698 ( -1.164 1.354 -4.596) 4.930 4.789 ( 0.194 -2.544 8.593) 8.964 4.914 ( -10.289 -3.412 5.394) 12.108 5.400 ( 3.987 -7.909 -7.150) 11.383 5.525 ( -7.875 -9.338 -10.457) 16.080 7.976 ( 3.315 2.353 2.496) 4.770 8.014 ( -0.618 2.859 3.380) 4.470 8.147 ( 4.522 -1.169 -4.442) 6.446 8.205 ( -1.498 -1.237 -4.482) 4.884 10.622 ( 0.762 -2.535 1.036) 2.842 10.640 ( -1.088 -2.698 0.254) 2.920 10.777 ( 0.796 -2.467 -0.061) 2.593 10.786 ( -0.136 -2.700 -0.193) 2.710 10.973 ( 0.945 4.485 1.059) 4.704 10.991 ( -0.810 5.124 1.004) 5.284 11.027 ( 1.153 1.731 -0.220) 2.092 11.044 ( -0.471 2.387 -0.224) 2.443 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 18.495 1.777) 18.580 1.678 ( 0.000 15.484 -1.168) 15.528 2.145 ( 0.000 3.824 -7.610) 8.517 2.228 ( 0.000 5.627 -2.579) 6.190 2.487 ( 0.000 0.241 7.477) 7.481 2.829 ( 0.000 -3.753 3.156) 4.904 2.844 ( 0.000 -5.448 -4.350) 6.972 2.881 ( 0.000 19.941 11.624) 23.082 2.904 ( 0.000 -6.630 -1.952) 6.911 3.111 ( 0.000 9.240 1.377) 9.342 3.155 ( 0.000 7.397 -1.001) 7.464 3.210 ( 0.000 9.874 -2.470) 10.178 3.839 ( 0.000 1.745 -1.087) 2.056 3.921 ( 0.000 -0.855 -4.022) 4.112 3.995 ( 0.000 0.034 -1.473) 1.473 4.018 ( 0.000 -3.948 -0.771) 4.023 4.260 ( 0.000 -4.792 1.804) 5.120 4.326 ( 0.000 0.356 -0.657) 0.748 4.402 ( 0.000 2.469 -1.504) 2.891 4.441 ( 0.000 -1.956 -5.146) 5.505 5.194 ( 0.000 -0.494 8.585) 8.599 5.277 ( 0.000 -3.645 7.994) 8.786 5.535 ( 0.000 -6.754 -4.003) 7.851 5.553 ( 0.000 -7.751 -7.557) 10.826 7.750 ( 0.000 -0.158 0.221) 0.271 7.835 ( 0.000 -2.012 -3.950) 4.433 8.027 ( 0.000 2.819 4.022) 4.912 8.141 ( 0.000 -0.632 -0.914) 1.112 10.561 ( 0.000 -1.771 0.602) 1.870 10.640 ( 0.000 -4.493 -2.739) 5.262 10.676 ( 0.000 -2.606 -0.383) 2.634 10.687 ( 0.000 -2.356 -0.432) 2.395 10.930 ( 0.000 0.281 1.674) 1.697 10.981 ( 0.000 0.158 -0.825) 0.840 11.133 ( 0.000 6.250 4.957) 7.977 11.194 ( 0.000 5.504 1.996) 5.855 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.14 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 5.863 16.159 4.010) 17.651 1.753 ( 6.973 15.387 -0.536) 16.902 2.143 ( 0.149 3.097 -6.934) 7.596 2.208 ( -1.875 5.235 -2.261) 6.002 2.484 ( -0.365 0.716 5.055) 5.118 2.703 ( -9.085 -2.883 2.873) 9.955 2.799 ( -8.841 -4.552 0.163) 9.945 2.876 ( -0.474 -3.916 -5.010) 6.376 2.933 ( 4.165 17.061 9.304) 19.874 3.129 ( 1.297 8.400 0.327) 8.506 3.165 ( 0.826 7.308 -0.413) 7.366 3.223 ( 0.799 8.350 -2.082) 8.643 3.872 ( 3.156 1.272 -0.861) 3.510 3.923 ( 0.272 0.097 -2.149) 2.168 3.998 ( 0.865 -1.445 -0.859) 1.890 4.066 ( 4.511 -2.397 -3.271) 6.066 4.238 ( -0.751 -3.246 3.006) 4.488 4.359 ( 1.724 -2.080 -1.446) 3.064 4.452 ( 4.445 0.727 -2.996) 5.409 4.487 ( 5.411 -0.440 -3.817) 6.636 5.126 ( -7.614 1.011 8.647) 11.566 5.192 ( -7.263 -4.677 5.592) 10.291 5.464 ( -7.225 -5.277 -2.163) 9.205 5.538 ( -1.934 -9.681 -7.429) 12.355 7.803 ( 5.134 0.197 0.378) 5.152 7.888 ( 5.193 -1.716 -3.617) 6.556 8.043 ( 1.464 2.923 3.993) 5.161 8.158 ( 1.563 -0.611 -1.040) 1.974 10.563 ( 0.209 -1.775 0.550) 1.870 10.629 ( -0.959 -3.534 -2.005) 4.175 10.680 ( 0.505 -2.927 -0.303) 2.986 10.699 ( 0.800 -3.234 -1.025) 3.485 10.949 ( 1.998 0.587 1.444) 2.534 10.989 ( 0.938 0.617 -0.505) 1.231 11.131 ( -0.223 5.964 4.526) 7.491 11.182 ( -1.222 5.501 2.080) 6.007 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.29 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 10.789 11.363 7.242) 17.262 1.900 ( 7.673 12.911 2.434) 15.215 2.156 ( -0.476 1.043 -2.192) 2.474 2.169 ( -0.662 5.554 -2.478) 6.118 2.479 ( -0.926 -0.237 0.531) 1.093 2.512 ( -9.982 0.332 2.898) 10.400 2.611 ( -8.893 -1.910 -0.889) 9.139 2.834 ( -3.860 -3.898 -9.173) 10.688 3.022 ( 4.672 15.249 7.524) 17.634 3.146 ( 0.318 7.701 -0.027) 7.708 3.178 ( 0.572 7.056 -0.287) 7.085 3.230 ( -0.009 6.320 -1.211) 6.435 3.935 ( 1.847 0.738 0.162) 1.995 3.939 ( 2.423 1.275 -1.109) 2.954 4.038 ( 3.109 -3.593 -0.326) 4.763 4.144 ( 1.911 -1.240 -3.818) 4.446 4.264 ( 4.607 -2.004 3.095) 5.901 4.408 ( 4.098 -1.400 -1.853) 4.711 4.540 ( 5.126 0.101 -2.300) 5.620 4.623 ( 7.366 -1.037 -4.728) 8.814 4.925 ( -12.131 1.009 7.293) 14.190 5.034 ( -9.693 -4.373 3.716) 11.264 5.309 ( -7.686 -5.959 -0.517) 9.739 5.462 ( -6.088 -10.418 -6.890) 13.895 7.919 ( 6.368 1.235 1.071) 6.575 8.008 ( 6.769 -1.024 -2.978) 7.466 8.072 ( 1.360 2.926 3.732) 4.933 8.187 ( 1.138 -0.547 -1.344) 1.844 10.569 ( 0.426 -1.781 0.378) 1.870 10.610 ( -0.996 -2.535 -1.075) 2.928 10.693 ( 0.765 -3.679 -0.548) 3.797 10.710 ( 0.379 -3.968 -1.183) 4.158 10.999 ( 2.945 1.519 1.099) 3.492 11.017 ( 1.968 1.690 0.292) 2.610 11.121 ( -0.887 5.210 3.461) 6.317 11.151 ( -1.891 5.155 2.083) 5.872 ======================= Grid point 178 (64/96) ======================= q-point: ( 0.43 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 11.649 6.876 8.598) 16.028 1.994 ( -2.055 5.970 8.489) 10.580 2.110 ( 1.676 4.395 0.181) 4.707 2.197 ( -0.680 3.310 -2.332) 4.106 2.329 ( -5.015 1.357 5.313) 7.431 2.389 ( -7.214 1.752 1.856) 7.652 2.606 ( 5.991 0.783 -10.994) 12.545 2.734 ( -6.525 -1.625 -11.503) 13.324 3.094 ( 2.849 11.804 3.985) 12.780 3.134 ( -1.460 9.071 1.224) 9.269 3.198 ( 1.407 5.599 -0.361) 5.784 3.221 ( -0.935 4.987 -0.553) 5.104 3.963 ( 1.323 0.945 0.201) 1.638 3.973 ( 0.556 0.713 -0.445) 1.008 4.098 ( 2.842 -3.631 -0.156) 4.613 4.139 ( -1.497 -2.889 -0.817) 3.355 4.394 ( 7.993 1.411 0.521) 8.133 4.491 ( 1.377 1.456 -3.137) 3.723 4.644 ( 5.423 0.178 -1.038) 5.524 4.706 ( -0.509 -0.753 -3.223) 3.348 4.740 ( -3.203 -1.471 6.192) 7.125 4.839 ( -9.956 -3.918 3.422) 11.233 5.232 ( 0.825 -8.678 -2.375) 9.035 5.326 ( -7.410 -10.439 -5.855) 14.077 8.024 ( 4.321 2.364 2.079) 5.346 8.074 ( -0.904 3.047 2.737) 4.194 8.127 ( 4.724 -0.807 -1.995) 5.191 8.187 ( -1.477 -0.556 -1.742) 2.351 10.579 ( 0.625 -1.824 0.064) 1.929 10.593 ( -0.822 -2.022 -0.407) 2.220 10.706 ( 0.556 -4.186 -0.796) 4.297 10.713 ( -0.139 -4.280 -1.028) 4.404 11.050 ( 2.399 3.252 1.445) 4.292 11.063 ( 2.576 2.681 1.000) 3.850 11.095 ( -1.785 4.283 2.336) 5.195 11.113 ( -2.153 3.942 1.646) 4.783 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 0.000 16.992 -2.089) 17.120 1.964 ( 0.000 12.966 -7.841) 15.152 2.230 ( 0.000 4.190 0.212) 4.196 2.334 ( 0.000 5.039 -0.782) 5.099 2.498 ( 0.000 0.768 3.551) 3.633 2.729 ( 0.000 -5.354 1.064) 5.458 2.737 ( 0.000 -5.158 -3.165) 6.052 2.760 ( 0.000 -7.450 -1.643) 7.629 3.159 ( 0.000 7.092 2.685) 7.583 3.242 ( 0.000 1.898 -0.033) 1.898 3.352 ( 0.000 14.615 3.402) 15.006 3.414 ( 0.000 9.853 -1.582) 9.979 3.884 ( 0.000 2.301 -0.267) 2.316 3.909 ( 0.000 -0.396 -1.913) 1.953 3.951 ( 0.000 -2.365 0.451) 2.408 4.008 ( 0.000 1.010 -2.393) 2.597 4.160 ( 0.000 -4.932 -1.720) 5.224 4.267 ( 0.000 -6.369 -5.369) 8.330 4.430 ( 0.000 1.089 -2.213) 2.467 4.451 ( 0.000 2.089 -1.228) 2.423 5.154 ( 0.000 -2.463 4.114) 4.795 5.265 ( 0.000 1.429 9.213) 9.323 5.353 ( 0.000 -9.281 -4.500) 10.314 5.441 ( 0.000 -5.034 -0.061) 5.035 7.750 ( 0.000 0.144 -0.276) 0.311 7.800 ( 0.000 -1.560 -2.758) 3.169 8.078 ( 0.000 2.203 3.625) 4.242 8.134 ( 0.000 -0.206 1.261) 1.278 10.532 ( 0.000 -1.144 -0.832) 1.415 10.564 ( 0.000 -3.029 -2.016) 3.638 10.630 ( 0.000 -1.926 -0.245) 1.941 10.642 ( 0.000 -2.098 -0.388) 2.133 10.937 ( 0.000 0.427 1.274) 1.343 10.974 ( 0.000 -0.674 -0.574) 0.885 11.245 ( 0.000 4.869 5.758) 7.540 11.288 ( 0.000 3.716 3.759) 5.286 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.14 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 2.343 15.707 0.352) 15.885 2.035 ( 6.460 12.454 -7.613) 15.963 2.208 ( -1.940 3.497 0.771) 4.072 2.311 ( -2.245 4.788 -1.465) 5.487 2.487 ( -1.341 -0.304 3.318) 3.591 2.650 ( -5.683 -2.301 0.582) 6.159 2.682 ( -6.518 -6.084 0.099) 8.917 2.757 ( -0.515 -6.416 -5.291) 8.332 3.181 ( 2.037 6.403 2.527) 7.178 3.263 ( 1.825 2.657 -0.311) 3.238 3.345 ( -0.745 12.026 2.197) 12.248 3.409 ( -0.692 10.167 -1.166) 10.257 3.904 ( 1.483 0.346 0.892) 1.765 3.906 ( 1.794 -0.092 -0.174) 1.804 3.995 ( -0.859 0.893 -2.138) 2.471 4.036 ( 6.481 -0.444 -3.584) 7.419 4.160 ( 0.392 -4.314 -0.240) 4.339 4.282 ( 1.828 -6.009 -4.927) 7.983 4.465 ( 3.472 1.138 -1.349) 3.895 4.499 ( 4.791 1.218 -1.439) 5.149 5.103 ( -5.391 -2.813 3.580) 7.057 5.159 ( -9.431 0.511 5.722) 11.043 5.335 ( -4.098 -7.478 -0.285) 8.532 5.377 ( -5.301 -5.675 -1.072) 7.839 7.809 ( 5.798 0.388 0.002) 5.811 7.857 ( 5.653 -1.344 -2.321) 6.257 8.095 ( 1.650 2.297 3.516) 4.512 8.151 ( 1.648 -0.148 1.124) 2.000 10.534 ( 0.217 -1.140 -0.714) 1.362 10.566 ( 0.123 -2.676 -1.873) 3.269 10.628 ( -0.151 -2.131 -0.199) 2.146 10.642 ( -0.081 -2.453 -0.591) 2.525 10.962 ( 2.504 0.606 1.272) 2.873 10.991 ( 1.846 -0.262 -0.251) 1.881 11.238 ( -0.770 4.624 5.356) 7.118 11.275 ( -1.357 3.667 3.631) 5.336 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.29 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 5.660 12.070 4.246) 13.992 2.139 ( 1.280 9.869 1.161) 10.019 2.189 ( 1.217 2.488 -4.002) 4.867 2.267 ( -1.223 4.365 -2.000) 4.955 2.421 ( -5.969 -3.315 4.628) 8.249 2.538 ( -6.269 -0.214 0.675) 6.309 2.578 ( -1.873 -0.552 -3.653) 4.142 2.729 ( -2.356 -5.835 -7.509) 9.798 3.223 ( 2.219 5.635 1.980) 6.372 3.296 ( 1.449 4.555 -0.835) 4.852 3.324 ( -1.277 8.386 0.725) 8.514 3.386 ( -1.618 9.148 -0.974) 9.341 3.935 ( 2.072 -1.055 -0.174) 2.332 3.970 ( 3.549 1.124 0.525) 3.760 3.986 ( 0.360 -0.313 -1.156) 1.251 4.108 ( -0.155 -2.447 -4.241) 4.899 4.237 ( 8.396 -0.801 1.015) 8.495 4.351 ( 5.866 -4.297 -3.606) 8.116 4.549 ( 5.187 1.136 0.261) 5.317 4.614 ( 6.845 0.177 -1.810) 7.082 4.937 ( -12.337 -0.751 4.006) 12.992 4.962 ( -10.022 -1.969 1.993) 10.406 5.195 ( -8.474 -5.147 2.470) 10.218 5.271 ( -6.702 -8.251 -2.401) 10.898 7.942 ( 7.412 1.045 0.737) 7.522 7.988 ( 7.453 -0.873 -1.422) 7.638 8.127 ( 1.289 2.409 3.157) 4.175 8.182 ( 1.192 -0.054 0.754) 1.412 10.541 ( 0.484 -1.056 -0.509) 1.268 10.567 ( -0.086 -1.815 -1.376) 2.279 10.626 ( -0.028 -2.831 -0.404) 2.860 10.639 ( -0.272 -3.103 -0.864) 3.233 11.025 ( 3.969 1.125 1.413) 4.361 11.040 ( 3.240 0.747 0.588) 3.376 11.214 ( -1.805 3.956 4.327) 6.134 11.238 ( -2.515 3.400 3.214) 5.312 ======================= Grid point 185 (68/96) ======================= q-point: ( 0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 7.298 7.328 6.117) 12.016 2.099 ( -4.985 4.564 5.791) 8.900 2.189 ( 0.714 2.770 -0.586) 2.920 2.246 ( -4.238 0.873 -0.637) 4.373 2.364 ( 2.470 3.223 2.126) 4.583 2.436 ( -4.497 2.958 0.812) 5.443 2.600 ( 3.263 -1.299 -8.990) 9.652 2.671 ( -3.667 -4.085 -9.197) 10.711 3.260 ( 1.714 5.848 1.096) 6.192 3.291 ( -1.583 6.992 0.076) 7.169 3.327 ( 1.297 5.784 -0.808) 5.982 3.354 ( -1.609 7.366 -1.071) 7.616 3.972 ( 1.610 -0.266 -1.524) 2.233 3.988 ( -0.056 0.422 -2.125) 2.167 4.035 ( 2.811 -2.278 1.320) 3.851 4.082 ( -2.094 -2.897 -0.772) 3.657 4.416 ( 9.931 0.739 -0.194) 9.960 4.493 ( 6.933 -1.268 -3.753) 7.985 4.630 ( 0.719 -1.227 3.260) 3.557 4.704 ( -5.730 1.170 0.730) 5.893 4.733 ( 0.028 -0.388 1.314) 1.370 4.780 ( -6.895 -0.954 0.778) 7.004 5.074 ( -2.544 -7.129 1.159) 7.657 5.132 ( -7.034 -8.858 -1.832) 11.459 8.065 ( 5.186 1.783 1.651) 5.727 8.114 ( 5.210 -0.280 -0.582) 5.250 8.129 ( -1.330 2.153 2.562) 3.601 8.181 ( -1.653 -0.107 0.207) 1.669 10.552 ( 0.595 -0.936 -0.461) 1.201 10.562 ( -0.433 -1.092 -0.758) 1.398 10.628 ( 0.184 -3.495 -0.794) 3.589 10.633 ( -0.313 -3.562 -0.967) 3.704 11.101 ( 3.834 2.041 1.977) 4.772 11.109 ( 3.864 1.835 1.621) 4.575 11.168 ( -2.974 3.037 3.070) 5.243 11.181 ( -3.401 2.728 2.499) 5.025 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 0.000 10.620 -2.024) 10.811 2.134 ( 0.000 1.721 -6.074) 6.313 2.314 ( 0.000 5.638 0.227) 5.642 2.401 ( 0.000 -0.162 -3.709) 3.712 2.522 ( 0.000 2.641 1.648) 3.113 2.621 ( 0.000 -6.466 -1.485) 6.634 2.642 ( 0.000 -2.343 0.156) 2.348 2.654 ( 0.000 -2.940 -1.259) 3.198 3.236 ( 0.000 1.801 1.083) 2.101 3.253 ( 0.000 -0.271 1.187) 1.217 3.575 ( 0.000 5.706 -0.626) 5.740 3.580 ( 0.000 6.541 1.373) 6.684 3.879 ( 0.000 -1.050 3.068) 3.243 3.894 ( 0.000 -1.417 0.598) 1.538 3.982 ( 0.000 4.560 -3.579) 5.797 4.030 ( 0.000 1.035 -1.919) 2.181 4.081 ( 0.000 -2.718 -4.648) 5.384 4.120 ( 0.000 -7.335 -7.624) 10.579 4.459 ( 0.000 1.461 -1.195) 1.887 4.474 ( 0.000 0.162 -1.305) 1.315 5.134 ( 0.000 0.950 1.706) 1.953 5.200 ( 0.000 -5.788 -1.175) 5.906 5.303 ( 0.000 2.275 7.070) 7.427 5.357 ( 0.000 -3.401 4.037) 5.279 7.757 ( 0.000 0.607 -0.967) 1.141 7.774 ( 0.000 -1.089 -1.798) 2.102 8.112 ( 0.000 1.254 3.195) 3.432 8.128 ( 0.000 -0.464 2.515) 2.558 10.518 ( 0.000 -0.303 -1.345) 1.379 10.524 ( 0.000 -1.088 -1.510) 1.861 10.605 ( 0.000 -0.541 -0.308) 0.623 10.610 ( 0.000 -1.035 -0.354) 1.094 10.946 ( 0.000 0.544 0.581) 0.796 10.959 ( 0.000 -0.726 -0.060) 0.728 11.317 ( 0.000 2.325 5.786) 6.235 11.333 ( 0.000 0.765 5.061) 5.119 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.14 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 0.735 10.705 -0.126) 10.731 2.165 ( 2.295 -1.225 -3.693) 4.517 2.301 ( -0.874 6.472 -1.973) 6.823 2.379 ( -2.124 0.487 -3.987) 4.544 2.491 ( -3.545 1.982 2.519) 4.779 2.571 ( -4.109 -4.858 0.749) 6.407 2.618 ( -2.576 -0.986 -1.151) 2.989 2.645 ( -0.521 -4.188 -3.347) 5.386 3.256 ( 2.016 2.197 1.186) 3.209 3.282 ( 2.619 -0.401 0.558) 2.708 3.525 ( -3.399 6.197 0.133) 7.069 3.566 ( -2.517 3.317 -0.314) 4.176 3.892 ( 1.823 1.294 1.781) 2.859 3.927 ( 2.154 -0.529 0.590) 2.295 4.025 ( -0.304 2.145 -2.874) 3.599 4.053 ( 5.344 2.510 -5.155) 7.838 4.081 ( 1.280 -3.497 -1.759) 4.119 4.148 ( 3.437 -6.696 -5.972) 9.608 4.495 ( 3.589 1.580 -0.315) 3.934 4.513 ( 3.962 -0.080 -0.665) 4.018 5.077 ( -6.049 0.568 1.578) 6.277 5.126 ( -7.602 -3.683 0.072) 8.447 5.257 ( -4.740 0.125 5.360) 7.156 5.293 ( -6.133 -3.086 3.555) 7.732 7.819 ( 6.091 0.640 -0.593) 6.154 7.835 ( 5.994 -0.953 -1.353) 6.219 8.131 ( 1.754 1.282 3.052) 3.746 8.147 ( 1.741 -0.430 2.368) 2.971 10.520 ( 0.313 -0.209 -1.206) 1.263 10.529 ( 0.444 -1.110 -1.487) 1.908 10.601 ( -0.457 -0.603 -0.300) 0.814 10.606 ( -0.452 -1.115 -0.413) 1.272 10.973 ( 2.692 0.537 0.739) 2.843 10.983 ( 2.477 -0.506 0.203) 2.536 11.306 ( -1.189 2.163 5.437) 5.971 11.320 ( -1.392 0.810 4.803) 5.066 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.29 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 1.623 8.888 3.106) 9.554 2.179 ( -0.729 -2.878 2.385) 3.808 2.282 ( -2.700 3.559 -3.585) 5.728 2.329 ( -3.928 -0.624 -2.884) 4.913 2.417 ( -1.269 4.927 1.602) 5.334 2.506 ( -1.751 -2.848 -0.982) 3.484 2.579 ( -1.694 0.520 -3.034) 3.513 2.625 ( -1.531 -4.256 -4.741) 6.552 3.304 ( 2.807 3.007 0.859) 4.203 3.338 ( 3.064 -0.096 -0.232) 3.075 3.462 ( -3.101 5.210 -0.368) 6.074 3.506 ( -3.358 1.692 -1.029) 3.899 3.928 ( 1.918 1.361 -0.382) 2.382 3.965 ( 1.570 -1.242 0.186) 2.010 4.017 ( -0.461 1.812 -4.036) 4.448 4.056 ( -1.160 -2.430 -4.727) 5.441 4.231 ( 10.030 0.296 -0.116) 10.035 4.265 ( 8.893 -3.498 -2.386) 9.850 4.584 ( 5.458 2.119 1.672) 6.089 4.615 ( 6.519 -0.641 0.722) 6.590 4.913 ( -10.707 -0.061 1.166) 10.770 4.938 ( -11.225 -1.733 0.422) 11.366 5.129 ( -8.382 -1.078 4.008) 9.353 5.154 ( -8.193 -3.568 1.918) 9.140 7.959 ( 7.918 0.785 0.254) 7.961 7.974 ( 7.873 -0.688 -0.400) 7.913 8.164 ( 1.285 1.299 2.640) 3.210 8.180 ( 1.245 -0.368 1.961) 2.352 10.530 ( 0.680 -0.031 -0.937) 1.158 10.540 ( 0.667 -0.962 -1.319) 1.763 10.589 ( -0.758 -0.852 -0.353) 1.194 10.594 ( -0.765 -1.332 -0.560) 1.635 11.042 ( 4.396 0.573 1.245) 4.604 11.048 ( 4.153 0.012 0.934) 4.257 11.271 ( -2.505 1.750 4.513) 5.450 11.280 ( -2.762 0.861 4.088) 5.008 ======================= Grid point 192 (72/96) ======================= q-point: ( 0.43 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 3.288 5.554 4.161) 7.679 2.166 ( -1.042 1.047 3.345) 3.657 2.205 ( -3.362 -0.147 1.560) 3.709 2.232 ( -4.392 -1.548 1.517) 4.898 2.456 ( 3.171 5.096 -2.879) 6.657 2.498 ( -0.612 2.812 -2.411) 3.754 2.557 ( 0.200 -2.645 -5.718) 6.303 2.589 ( -2.213 -4.053 -5.786) 7.402 3.357 ( 2.746 3.852 0.175) 4.733 3.393 ( 2.788 0.668 -0.844) 2.989 3.408 ( -2.710 4.481 -0.411) 5.253 3.446 ( -2.913 1.230 -1.172) 3.372 3.966 ( 1.998 0.549 -2.347) 3.131 3.987 ( 0.551 -0.385 -1.829) 1.948 4.007 ( -0.226 -0.845 -2.612) 2.755 4.028 ( -1.705 -2.385 -2.551) 3.886 4.430 ( 10.888 1.018 0.913) 10.973 4.460 ( 10.866 -1.783 -0.375) 11.017 4.627 ( -6.042 1.235 3.546) 7.114 4.672 ( -9.203 -2.958 2.877) 10.085 4.773 ( 4.558 3.214 -0.152) 5.580 4.799 ( 1.546 1.126 -0.585) 2.000 4.966 ( -7.635 -3.081 2.544) 8.618 4.990 ( -8.500 -5.121 0.834) 9.958 8.093 ( 5.654 1.015 1.183) 5.865 8.107 ( 5.681 -0.470 0.556) 5.728 8.163 ( -1.728 1.213 2.002) 2.910 8.178 ( -1.781 -0.362 1.349) 2.263 10.545 ( 0.789 0.242 -0.696) 1.079 10.551 ( 0.345 -0.098 -0.931) 0.998 10.575 ( -0.491 -1.646 -0.604) 1.821 10.579 ( -0.717 -1.772 -0.764) 2.058 11.130 ( 4.634 0.812 2.124) 5.162 11.133 ( 4.639 0.517 1.967) 5.066 11.211 ( -3.812 1.245 3.304) 5.196 11.216 ( -3.980 0.762 3.072) 5.085 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 0.000 -14.429) 14.429 1.420 ( 0.000 0.000 14.429) 14.429 1.734 ( 0.000 0.000 -22.293) 22.293 1.734 ( 0.000 0.000 22.293) 22.293 2.284 ( 0.000 0.000 -18.574) 18.574 2.284 ( 0.000 0.000 18.574) 18.574 2.770 ( 0.000 0.000 -0.641) 0.641 2.770 ( 0.000 0.000 0.641) 0.641 2.860 ( 0.000 0.000 -14.943) 14.943 2.860 ( 0.000 0.000 14.943) 14.943 3.105 ( 0.000 0.000 -3.880) 3.880 3.105 ( 0.000 0.000 3.880) 3.880 3.930 ( 0.000 0.000 -0.268) 0.268 3.930 ( 0.000 0.000 0.268) 0.268 4.153 ( 0.000 0.000 -3.670) 3.670 4.153 ( 0.000 0.000 3.670) 3.670 4.180 ( 0.000 0.000 -1.789) 1.789 4.180 ( 0.000 0.000 1.789) 1.789 4.544 ( 0.000 0.000 -3.712) 3.712 4.544 ( 0.000 0.000 3.712) 3.712 5.418 ( 0.000 0.000 -8.703) 8.703 5.418 ( 0.000 0.000 8.703) 8.703 5.616 ( 0.000 0.000 -8.680) 8.680 5.616 ( 0.000 0.000 8.680) 8.680 7.808 ( 0.000 0.000 -4.311) 4.311 7.808 ( 0.000 0.000 4.311) 4.311 8.038 ( 0.000 0.000 -7.266) 7.266 8.038 ( 0.000 0.000 7.266) 7.266 10.766 ( 0.000 0.000 -1.378) 1.378 10.766 ( 0.000 0.000 1.378) 1.378 10.789 ( 0.000 0.000 -5.324) 5.324 10.789 ( 0.000 0.000 5.324) 5.324 10.838 ( 0.000 0.000 -0.558) 0.558 10.838 ( 0.000 0.000 0.558) 0.558 10.964 ( 0.000 0.000 -0.191) 0.191 10.964 ( 0.000 0.000 0.191) 0.191 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 3.567 0.000 -14.269) 14.708 1.446 ( 3.567 0.000 14.269) 14.708 1.794 ( 6.116 0.000 -20.795) 21.676 1.794 ( 6.116 0.000 20.795) 21.676 2.369 ( 7.850 0.000 -17.939) 19.581 2.369 ( 7.850 0.000 17.939) 19.581 2.728 ( -4.351 0.000 -1.845) 4.726 2.728 ( -4.351 0.000 1.845) 4.726 2.791 ( -7.304 0.000 -11.159) 13.337 2.791 ( -7.304 0.000 11.159) 13.337 3.094 ( -0.805 0.000 -2.447) 2.576 3.094 ( -0.805 0.000 2.447) 2.576 3.886 ( -1.777 0.000 -1.167) 2.126 3.886 ( -1.777 0.000 1.167) 2.126 4.166 ( 1.286 0.000 -3.110) 3.366 4.166 ( 1.286 0.000 3.110) 3.366 4.303 ( 9.575 0.000 -6.193) 11.403 4.303 ( 9.575 0.000 6.193) 11.403 4.539 ( -0.452 0.000 -3.444) 3.473 4.539 ( -0.452 0.000 3.444) 3.473 5.306 ( -9.562 0.000 -9.268) 13.317 5.306 ( -9.562 0.000 9.268) 13.317 5.619 ( -1.185 0.000 -11.769) 11.829 5.619 ( -1.185 0.000 11.769) 11.829 7.843 ( 3.495 0.000 -3.818) 5.176 7.843 ( 3.495 0.000 3.818) 5.176 8.058 ( 1.743 0.000 -7.245) 7.452 8.058 ( 1.743 0.000 7.245) 7.452 10.768 ( 0.171 0.000 -1.286) 1.297 10.768 ( 0.171 0.000 1.286) 1.297 10.794 ( 0.469 0.000 -5.104) 5.125 10.794 ( 0.469 0.000 5.104) 5.125 10.835 ( -0.296 0.000 -0.547) 0.622 10.835 ( -0.296 0.000 0.547) 0.622 10.964 ( 0.131 0.000 -2.039) 2.043 10.964 ( 0.131 0.000 2.039) 2.043 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 10.904 0.000 -10.778) 15.332 1.582 ( 10.904 0.000 10.778) 15.332 1.949 ( 9.725 0.000 -16.867) 19.469 1.949 ( 9.725 0.000 16.867) 19.469 2.480 ( -3.267 0.000 -7.460) 8.144 2.480 ( -3.267 0.000 7.460) 8.144 2.612 ( -7.625 0.000 -4.372) 8.790 2.612 ( -7.625 0.000 4.372) 8.790 2.644 ( -1.642 0.000 -10.479) 10.607 2.644 ( -1.642 0.000 10.479) 10.607 3.079 ( -0.860 0.000 -5.932) 5.994 3.079 ( -0.860 0.000 5.932) 5.994 3.900 ( 2.909 0.000 -0.890) 3.042 3.900 ( 2.909 0.000 0.890) 3.042 4.196 ( 1.659 0.000 -1.873) 2.502 4.196 ( 1.659 0.000 1.873) 2.502 4.466 ( 6.584 0.000 -7.258) 9.799 4.466 ( 6.584 0.000 7.258) 9.799 4.528 ( -0.662 0.000 -2.573) 2.657 4.528 ( -0.662 0.000 2.573) 2.657 5.126 ( -7.936 0.000 -9.982) 12.752 5.126 ( -7.936 0.000 9.982) 12.752 5.555 ( -5.146 0.000 -12.884) 13.874 5.555 ( -5.146 0.000 12.884) 13.874 7.925 ( 4.674 0.000 -4.306) 6.355 7.925 ( 4.674 0.000 4.306) 6.355 8.089 ( 1.229 0.000 -6.839) 6.949 8.089 ( 1.229 0.000 6.839) 6.949 10.772 ( 0.276 0.000 -0.994) 1.032 10.772 ( 0.276 0.000 0.994) 1.032 10.803 ( 0.379 0.000 -3.760) 3.779 10.803 ( 0.379 0.000 3.760) 3.779 10.828 ( -0.431 0.000 -0.483) 0.647 10.828 ( -0.431 0.000 0.483) 0.647 10.972 ( 0.675 0.000 -2.479) 2.570 10.972 ( 0.675 0.000 2.479) 2.570 ======================= Grid point 237 (76/96) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 13.117 0.000 -7.070) 14.901 1.829 ( 13.117 0.000 7.070) 14.901 2.130 ( 7.857 0.000 -9.525) 12.347 2.130 ( 7.857 0.000 9.525) 12.347 2.252 ( -13.591 0.000 -7.525) 15.535 2.252 ( -13.591 0.000 7.525) 15.535 2.461 ( -6.954 0.000 -5.218) 8.694 2.461 ( -6.954 0.000 5.218) 8.694 2.722 ( 3.796 0.000 -7.378) 8.298 2.722 ( 3.796 0.000 7.378) 8.298 3.062 ( -0.723 0.000 -3.808) 3.877 3.062 ( -0.723 0.000 3.809) 3.877 3.962 ( 2.457 0.000 -0.676) 2.548 3.962 ( 2.457 0.000 0.676) 2.548 4.221 ( 0.773 0.000 -0.603) 0.980 4.221 ( 0.773 0.000 0.603) 0.980 4.518 ( -0.342 0.000 -0.992) 1.049 4.518 ( -0.342 0.000 0.992) 1.049 4.531 ( 0.726 0.000 -2.801) 2.894 4.531 ( 0.726 0.000 2.801) 2.894 5.042 ( -1.236 0.000 -6.167) 6.290 5.042 ( -1.236 0.000 6.167) 6.290 5.460 ( -3.594 0.000 -6.892) 7.773 5.460 ( -3.594 0.000 6.892) 7.773 8.000 ( 2.660 0.000 -3.322) 4.256 8.000 ( 2.660 0.000 3.322) 4.256 8.097 ( -0.212 0.000 -4.157) 4.163 8.097 ( -0.212 0.000 4.157) 4.163 10.777 ( 0.165 0.000 -0.414) 0.446 10.777 ( 0.165 0.000 0.414) 0.446 10.807 ( 0.123 0.000 -1.325) 1.331 10.807 ( 0.123 0.000 1.325) 1.331 10.821 ( -0.234 0.000 -0.231) 0.329 10.821 ( -0.234 0.000 0.231) 0.329 10.984 ( 0.433 0.000 -1.026) 1.113 10.984 ( 0.433 0.000 1.026) 1.113 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 -3.122 -1.750) 3.579 1.365 ( 0.000 -3.122 1.750) 3.579 1.809 ( 0.000 6.381 -5.876) 8.674 1.809 ( 0.000 6.381 5.876) 8.674 2.433 ( 0.000 13.632 -17.860) 22.468 2.433 ( 0.000 13.632 17.860) 22.468 2.796 ( 0.000 0.835 -5.714) 5.774 2.796 ( 0.000 0.835 5.714) 5.774 2.864 ( 0.000 1.954 -9.671) 9.866 2.864 ( 0.000 1.954 9.671) 9.866 3.082 ( 0.000 -2.261 -3.675) 4.315 3.082 ( 0.000 -2.261 3.675) 4.315 3.902 ( 0.000 -2.367 -1.285) 2.693 3.902 ( 0.000 -2.367 1.285) 2.693 4.091 ( 0.000 -3.341 -1.949) 3.868 4.091 ( 0.000 -3.341 1.949) 3.868 4.243 ( 0.000 3.451 -0.696) 3.520 4.243 ( 0.000 3.451 0.696) 3.520 4.505 ( 0.000 -3.426 -1.323) 3.672 4.505 ( 0.000 -3.426 1.323) 3.672 5.435 ( 0.000 1.055 -10.660) 10.712 5.435 ( 0.000 1.055 10.660) 10.712 5.590 ( 0.000 -2.615 -8.443) 8.838 5.590 ( 0.000 -2.615 8.443) 8.838 7.802 ( 0.000 -0.529 -3.931) 3.966 7.802 ( 0.000 -0.529 3.931) 3.966 8.046 ( 0.000 0.768 -6.530) 6.575 8.046 ( 0.000 0.768 6.530) 6.575 10.739 ( 0.000 -2.990 -3.689) 4.748 10.739 ( 0.000 -2.990 3.689) 4.748 10.759 ( 0.000 -1.655 -0.438) 1.712 10.759 ( 0.000 -1.655 0.438) 1.712 10.889 ( 0.000 3.797 -0.446) 3.823 10.889 ( 0.000 3.797 0.446) 3.823 10.984 ( 0.000 2.218 -1.389) 2.617 10.984 ( 0.000 2.218 1.389) 2.617 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.14 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 6.208 -0.995 -6.344) 8.932 1.423 ( 6.208 -0.995 6.344) 8.932 1.845 ( 4.103 4.812 -10.709) 12.437 1.845 ( 4.103 4.812 10.709) 12.437 2.498 ( 5.679 11.613 -15.577) 20.243 2.498 ( 5.679 11.613 15.577) 20.243 2.752 ( -4.448 1.100 -5.172) 6.909 2.752 ( -4.448 1.100 5.172) 6.909 2.801 ( -6.548 2.124 -6.130) 9.218 2.801 ( -6.548 2.124 6.130) 9.218 3.075 ( -0.415 -1.720 -2.331) 2.926 3.075 ( -0.415 -1.720 2.331) 2.926 3.879 ( -0.650 -0.551 -1.073) 1.370 3.879 ( -0.650 -0.551 1.073) 1.370 4.126 ( 2.432 -3.303 -1.994) 4.561 4.126 ( 2.432 -3.303 1.994) 4.561 4.323 ( 7.267 1.490 -4.146) 8.498 4.323 ( 7.267 1.490 4.146) 8.498 4.504 ( 0.021 -3.011 -0.926) 3.150 4.504 ( 0.021 -3.011 0.926) 3.150 5.320 ( -9.803 0.786 -9.542) 13.703 5.320 ( -9.803 0.786 9.542) 13.703 5.593 ( -1.320 -2.603 -10.505) 10.903 5.593 ( -1.320 -2.603 10.505) 10.903 7.841 ( 3.826 -0.196 -3.652) 5.292 7.841 ( 3.826 -0.196 3.652) 5.292 8.063 ( 1.623 0.639 -6.561) 6.789 8.063 ( 1.623 0.639 6.561) 6.789 10.725 ( -0.831 -3.202 -2.449) 4.116 10.725 ( -0.831 -3.202 2.449) 4.116 10.779 ( 1.455 -1.380 -2.084) 2.892 10.779 ( 1.455 -1.380 2.084) 2.892 10.891 ( 0.123 3.999 -0.644) 4.053 10.891 ( 0.123 3.999 0.644) 4.053 10.981 ( -0.194 2.045 -1.467) 2.524 10.981 ( -0.194 2.045 1.467) 2.524 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.29 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 12.054 1.890 -7.779) 14.470 1.598 ( 12.054 1.890 7.779) 14.470 1.967 ( 8.406 1.970 -12.834) 15.468 1.967 ( 8.406 1.970 12.834) 15.468 2.514 ( -8.879 2.132 -8.214) 12.282 2.514 ( -8.879 2.132 8.214) 12.282 2.645 ( -8.622 2.701 -4.384) 10.043 2.645 ( -8.622 2.701 4.384) 10.043 2.708 ( 3.438 7.272 -12.401) 14.781 2.708 ( 3.438 7.272 12.401) 14.781 3.071 ( -0.073 -0.514 -5.377) 5.402 3.071 ( -0.073 -0.514 5.377) 5.402 3.904 ( 2.957 0.409 -0.545) 3.035 3.904 ( 2.957 0.409 0.545) 3.035 4.169 ( 1.988 -2.461 -1.623) 3.556 4.169 ( 1.988 -2.461 1.623) 3.556 4.449 ( 4.228 -1.973 -5.206) 6.991 4.449 ( 4.228 -1.973 5.206) 6.991 4.521 ( 2.570 -0.096 -2.526) 3.605 4.521 ( 2.570 -0.096 2.526) 3.605 5.128 ( -9.063 -0.174 -9.527) 13.150 5.128 ( -9.063 -0.174 9.527) 13.150 5.526 ( -5.263 -2.870 -11.533) 12.998 5.526 ( -5.263 -2.870 11.533) 12.998 7.930 ( 5.009 0.462 -4.069) 6.470 7.930 ( 5.009 0.462 4.069) 6.470 8.094 ( 1.219 0.514 -6.266) 6.404 8.094 ( 1.219 0.514 6.266) 6.404 10.713 ( -0.484 -3.607 -1.384) 3.893 10.713 ( -0.484 -3.607 1.384) 3.893 10.805 ( 1.118 -0.807 -1.715) 2.201 10.805 ( 1.118 -0.807 1.715) 2.201 10.893 ( 0.099 4.593 -0.867) 4.675 10.893 ( 0.099 4.593 0.867) 4.675 10.981 ( 0.199 1.406 -1.740) 2.246 10.981 ( 0.199 1.406 1.740) 2.246 ======================= Grid point 251 (80/96) ======================= q-point: ( 0.43 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 13.223 2.462 -6.677) 15.016 1.854 ( 13.223 2.462 6.677) 15.016 2.117 ( 4.005 -0.775 -5.625) 6.949 2.117 ( 4.005 -0.775 5.625) 6.949 2.287 ( -9.755 2.855 -4.416) 11.082 2.287 ( -9.755 2.855 4.416) 11.082 2.483 ( -7.245 1.947 -5.737) 9.444 2.483 ( -7.245 1.947 5.737) 9.444 2.790 ( 2.908 6.636 -6.112) 9.479 2.790 ( 2.908 6.636 6.112) 9.479 3.069 ( -0.101 0.849 -3.189) 3.301 3.069 ( -0.101 0.849 3.189) 3.301 3.962 ( 2.186 0.046 -0.611) 2.270 3.962 ( 2.186 0.046 0.611) 2.270 4.195 ( 0.695 -2.222 -0.645) 2.416 4.195 ( 0.695 -2.222 0.645) 2.416 4.492 ( 1.567 -1.792 -2.426) 3.399 4.492 ( 1.567 -1.792 2.426) 3.399 4.560 ( 0.106 2.081 -3.571) 4.135 4.560 ( 0.106 2.081 3.571) 4.135 5.020 ( -2.151 -2.271 -5.646) 6.454 5.020 ( -2.151 -2.271 5.646) 6.454 5.430 ( -3.628 -3.012 -6.170) 7.766 5.430 ( -3.628 -3.012 6.170) 7.766 8.010 ( 2.837 0.976 -3.176) 4.369 8.010 ( 2.837 0.976 3.176) 4.369 8.102 ( -0.230 0.480 -3.924) 3.960 8.102 ( -0.230 0.480 3.924) 3.960 10.707 ( -0.153 -3.835 -0.440) 3.863 10.707 ( -0.153 -3.835 0.440) 3.863 10.819 ( 0.384 -0.473 -0.626) 0.873 10.819 ( 0.384 -0.473 0.626) 0.873 10.894 ( 0.016 5.177 -0.418) 5.193 10.894 ( 0.016 5.177 0.418) 5.193 10.987 ( 0.238 0.751 -0.809) 1.130 10.987 ( 0.238 0.751 0.809) 1.130 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 4.359 -11.273) 12.086 1.370 ( 0.000 4.359 11.273) 12.086 1.959 ( 0.000 8.583 -3.494) 9.267 1.959 ( 0.000 8.583 3.494) 9.267 2.721 ( 0.000 6.626 -12.432) 14.088 2.721 ( 0.000 6.626 12.432) 14.088 2.796 ( 0.000 7.599 -12.139) 14.321 2.796 ( 0.000 7.599 12.139) 14.321 2.946 ( 0.000 3.147 -3.551) 4.745 2.946 ( 0.000 3.147 3.551) 4.745 3.033 ( 0.000 -0.583 -2.561) 2.626 3.033 ( 0.000 -0.583 2.561) 2.626 3.861 ( 0.000 -1.386 -2.841) 3.161 3.861 ( 0.000 -1.386 2.841) 3.161 4.033 ( 0.000 -2.540 -2.190) 3.354 4.033 ( 0.000 -2.540 2.190) 3.354 4.307 ( 0.000 3.100 -1.271) 3.351 4.307 ( 0.000 3.100 1.271) 3.351 4.425 ( 0.000 -4.555 -2.140) 5.033 4.425 ( 0.000 -4.555 2.140) 5.033 5.436 ( 0.000 -1.263 -11.875) 11.942 5.436 ( 0.000 -1.263 11.875) 11.942 5.516 ( 0.000 -4.688 -7.623) 8.949 5.516 ( 0.000 -4.688 7.623) 8.949 7.789 ( 0.000 -0.802 -3.038) 3.142 7.789 ( 0.000 -0.802 3.038) 3.142 8.068 ( 0.000 1.466 -4.810) 5.029 8.068 ( 0.000 1.466 4.810) 5.029 10.666 ( 0.000 -4.058 -3.401) 5.295 10.666 ( 0.000 -4.058 3.401) 5.295 10.723 ( 0.000 -2.109 -0.364) 2.140 10.723 ( 0.000 -2.109 0.364) 2.140 10.945 ( 0.000 1.527 -0.765) 1.708 10.945 ( 0.000 1.527 0.765) 1.708 11.068 ( 0.000 6.185 -1.802) 6.442 11.068 ( 0.000 6.185 1.802) 6.442 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.14 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 8.608 4.858 -10.263) 14.249 1.455 ( 8.608 4.858 10.263) 14.249 1.969 ( 1.439 7.470 -4.412) 8.794 1.969 ( 1.439 7.470 4.412) 8.794 2.682 ( -4.519 1.240 -9.526) 10.616 2.682 ( -4.519 1.240 9.526) 10.616 2.829 ( 1.086 9.015 -5.854) 10.804 2.829 ( 1.086 9.015 5.854) 10.804 2.860 ( -5.259 4.424 -4.102) 8.004 2.860 ( -5.259 4.424 4.102) 8.004 3.058 ( 1.435 1.454 -1.827) 2.740 3.058 ( 1.435 1.454 1.827) 2.740 3.872 ( 1.433 0.002 -1.605) 2.151 3.872 ( 1.433 0.002 1.605) 2.151 4.060 ( 2.545 -3.130 -2.194) 4.592 4.060 ( 2.545 -3.130 2.194) 4.592 4.348 ( 3.304 0.653 -3.290) 4.708 4.348 ( 3.304 0.653 3.290) 4.708 4.443 ( 2.391 -2.729 -2.277) 4.284 4.443 ( 2.391 -2.729 2.277) 4.284 5.315 ( -10.050 -1.477 -7.407) 12.572 5.315 ( -10.050 -1.477 7.407) 12.572 5.520 ( -1.691 -4.704 -6.842) 8.474 5.520 ( -1.691 -4.704 6.842) 8.474 7.836 ( 4.599 -0.354 -3.036) 5.523 7.836 ( 4.599 -0.354 3.036) 5.523 8.084 ( 1.449 1.403 -4.875) 5.276 8.084 ( 1.449 1.403 4.875) 5.276 10.657 ( -0.711 -3.630 -2.503) 4.467 10.657 ( -0.711 -3.630 2.503) 4.467 10.739 ( 1.334 -2.629 -0.861) 3.072 10.739 ( 1.334 -2.629 0.861) 3.072 10.952 ( 0.652 1.884 -0.577) 2.076 10.952 ( 0.652 1.884 0.577) 2.076 11.063 ( -0.519 6.051 -1.378) 6.227 11.063 ( -0.519 6.051 1.378) 6.227 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 13.184 5.422 -8.332) 16.512 1.669 ( 13.184 5.422 8.332) 16.512 2.029 ( 4.943 4.262 -5.804) 8.734 2.029 ( 4.943 4.262 5.804) 8.734 2.540 ( -10.277 0.727 -6.990) 12.450 2.540 ( -10.277 0.727 6.990) 12.450 2.682 ( -9.289 0.187 -6.011) 11.066 2.682 ( -9.289 0.187 6.011) 11.066 2.914 ( 3.686 12.371 -9.120) 15.805 2.914 ( 3.686 12.371 9.120) 15.805 3.082 ( 1.285 2.302 -3.885) 4.695 3.082 ( 1.285 2.302 3.885) 4.695 3.916 ( 2.972 0.831 -0.359) 3.107 3.916 ( 2.972 0.831 0.359) 3.107 4.115 ( 2.783 -2.743 -2.056) 4.415 4.115 ( 2.783 -2.743 2.056) 4.415 4.399 ( 2.440 -2.778 -3.737) 5.257 4.399 ( 2.440 -2.778 3.737) 5.257 4.528 ( 5.683 0.582 -3.650) 6.779 4.528 ( 5.683 0.582 3.650) 6.779 5.107 ( -10.862 -2.095 -7.317) 13.264 5.107 ( -10.862 -2.095 7.317) 13.264 5.445 ( -5.571 -5.181 -8.236) 11.212 5.445 ( -5.571 -5.181 8.236) 11.212 7.941 ( 5.919 0.636 -3.377) 6.844 7.941 ( 5.919 0.636 3.377) 6.844 8.111 ( 1.128 1.298 -4.782) 5.082 8.111 ( 1.128 1.298 4.782) 5.082 10.645 ( -0.515 -3.274 -1.380) 3.590 10.645 ( -0.515 -3.274 1.380) 3.590 10.764 ( 1.183 -3.185 -0.831) 3.498 10.764 ( 1.183 -3.185 0.831) 3.498 10.970 ( 1.214 2.908 -0.634) 3.214 10.970 ( 1.214 2.908 0.634) 3.214 11.050 ( -0.810 5.444 -0.787) 5.560 11.050 ( -0.810 5.444 0.787) 5.560 ======================= Grid point 265 (84/96) ======================= q-point: ( 0.43 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 12.661 4.545 -6.806) 15.076 1.924 ( 12.661 4.545 6.806) 15.076 2.114 ( 0.598 0.607 -1.303) 1.556 2.114 ( 0.598 0.607 1.303) 1.556 2.347 ( -6.753 3.113 -2.414) 7.818 2.347 ( -6.753 3.113 2.414) 7.818 2.518 ( -6.891 1.167 -6.812) 9.760 2.518 ( -6.891 1.167 6.812) 9.760 2.963 ( 1.308 10.171 -3.556) 10.853 2.963 ( 1.308 10.171 3.556) 10.853 3.104 ( 0.737 2.820 -2.062) 3.570 3.104 ( 0.737 2.820 2.062) 3.570 3.965 ( 1.626 0.280 -0.485) 1.719 3.965 ( 1.626 0.280 0.485) 1.719 4.150 ( 0.885 -2.056 -0.986) 2.446 4.150 ( 0.885 -2.056 0.986) 2.446 4.455 ( 2.939 -1.820 -2.862) 4.488 4.455 ( 2.939 -1.820 2.862) 4.488 4.603 ( 1.252 2.147 -2.908) 3.825 4.603 ( 1.252 2.147 2.908) 3.825 4.954 ( -4.115 -4.313 -4.410) 7.415 4.954 ( -4.115 -4.313 4.410) 7.415 5.345 ( -3.770 -5.489 -4.535) 8.056 5.345 ( -3.770 -5.489 4.535) 8.056 8.037 ( 3.517 1.635 -2.915) 4.852 8.037 ( 3.517 1.635 2.915) 4.852 8.117 ( -0.528 1.024 -3.419) 3.608 8.117 ( -0.528 1.024 3.419) 3.608 10.638 ( -0.175 -3.136 -0.437) 3.172 10.638 ( -0.175 -3.136 0.437) 3.172 10.780 ( 0.432 -3.452 -0.308) 3.493 10.780 ( 0.432 -3.452 0.308) 3.493 10.993 ( 1.006 4.536 -0.755) 4.708 10.993 ( 1.006 4.536 0.755) 4.708 11.034 ( -0.745 4.060 -0.707) 4.188 11.034 ( -0.745 4.060 0.707) 4.188 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 11.801 -10.133) 15.555 1.535 ( 0.000 11.801 10.133) 15.555 2.134 ( 0.000 8.635 -4.432) 9.705 2.134 ( 0.000 8.635 4.432) 9.705 2.683 ( 0.000 -3.514 -9.978) 10.578 2.683 ( 0.000 -3.514 9.978) 10.578 2.873 ( 0.000 -5.889 -1.552) 6.090 2.873 ( 0.000 -5.889 1.552) 6.090 3.092 ( 0.000 11.091 -7.785) 13.551 3.092 ( 0.000 11.091 7.785) 13.551 3.142 ( 0.000 10.703 -1.909) 10.872 3.142 ( 0.000 10.703 1.909) 10.872 3.853 ( 0.000 0.552 -2.302) 2.367 3.853 ( 0.000 0.552 2.302) 2.367 3.993 ( 0.000 -1.443 -1.073) 1.799 3.993 ( 0.000 -1.443 1.073) 1.799 4.315 ( 0.000 -5.898 -2.230) 6.306 4.315 ( 0.000 -5.898 2.230) 6.306 4.371 ( 0.000 2.530 -0.061) 2.530 4.371 ( 0.000 2.530 0.061) 2.530 5.368 ( 0.000 -5.656 -8.910) 10.554 5.368 ( 0.000 -5.656 8.910) 10.554 5.437 ( 0.000 -2.629 -6.806) 7.296 5.437 ( 0.000 -2.629 6.806) 7.296 7.773 ( 0.000 -0.787 -2.075) 2.219 7.773 ( 0.000 -0.787 2.075) 2.219 8.101 ( 0.000 1.718 -2.951) 3.415 8.101 ( 0.000 1.718 2.951) 3.415 10.589 ( 0.000 -3.495 -2.086) 4.070 10.589 ( 0.000 -3.495 2.086) 4.070 10.678 ( 0.000 -2.416 -0.404) 2.450 10.678 ( 0.000 -2.416 0.404) 2.450 10.961 ( 0.000 0.256 -1.242) 1.268 10.961 ( 0.000 0.256 1.242) 1.268 11.201 ( 0.000 6.722 -1.507) 6.889 11.201 ( 0.000 6.722 1.507) 6.889 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.14 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 8.009 10.904 -10.565) 17.166 1.615 ( 8.009 10.904 10.565) 17.166 2.125 ( -0.593 7.863 -3.901) 8.797 2.125 ( -0.593 7.863 3.901) 8.797 2.653 ( -3.253 -2.468 -8.689) 9.601 2.653 ( -3.253 -2.468 8.689) 9.601 2.794 ( -7.386 -5.190 -0.559) 9.045 2.794 ( -7.386 -5.190 0.559) 9.045 3.115 ( 2.058 10.721 -5.952) 12.434 3.115 ( 2.058 10.721 5.952) 12.434 3.155 ( 0.865 9.259 -1.229) 9.380 3.155 ( 0.865 9.259 1.229) 9.380 3.883 ( 2.719 1.129 -1.660) 3.380 3.883 ( 2.719 1.129 1.660) 3.380 4.008 ( 1.915 -2.025 -1.937) 3.394 4.008 ( 1.915 -2.025 1.937) 3.394 4.311 ( 0.323 -4.572 -3.494) 5.763 4.311 ( 0.323 -4.572 3.494) 5.763 4.429 ( 5.140 1.386 -1.358) 5.494 4.429 ( 5.140 1.386 1.358) 5.494 5.262 ( -9.463 -3.754 -2.259) 10.427 5.262 ( -9.463 -3.754 2.259) 10.427 5.422 ( -2.726 -4.689 -1.234) 5.562 5.422 ( -2.726 -4.689 1.234) 5.562 7.828 ( 5.436 -0.386 -2.100) 5.840 7.828 ( 5.436 -0.386 2.100) 5.840 8.116 ( 1.431 1.753 -2.980) 3.742 8.116 ( 1.431 1.753 2.980) 3.742 10.588 ( -0.112 -3.182 -1.801) 3.658 10.588 ( -0.112 -3.182 1.801) 3.658 10.683 ( 0.468 -2.885 -0.524) 2.969 10.683 ( 0.468 -2.885 0.524) 2.969 10.975 ( 1.532 0.720 -0.979) 1.955 10.975 ( 1.532 0.720 0.979) 1.955 11.192 ( -0.922 6.510 -1.254) 6.694 11.192 ( -0.922 6.510 1.254) 6.694 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.29 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 11.630 8.581 -10.419) 17.817 1.809 ( 11.630 8.581 10.419) 17.817 2.128 ( 1.145 5.397 -2.249) 5.958 2.128 ( 1.145 5.397 2.249) 5.958 2.549 ( -7.823 0.197 -3.221) 8.462 2.549 ( -7.823 0.197 3.221) 8.462 2.641 ( -7.572 -3.866 -7.116) 11.087 2.641 ( -7.572 -3.866 7.116) 11.087 3.152 ( 1.267 10.015 -2.848) 10.489 3.152 ( 1.267 10.015 2.848) 10.489 3.168 ( 0.754 6.840 -2.781) 7.422 3.168 ( 0.754 6.840 2.781) 7.422 3.935 ( 2.438 0.905 -0.326) 2.620 3.935 ( 2.438 0.905 0.326) 2.620 4.066 ( 3.561 -2.095 -3.126) 5.181 4.066 ( 3.561 -2.095 3.126) 5.181 4.342 ( 3.301 -3.066 -4.067) 6.070 4.342 ( 3.301 -3.066 4.067) 6.070 4.543 ( 6.442 1.098 -2.542) 7.012 4.543 ( 6.442 1.098 2.542) 7.012 5.051 ( -11.913 -3.307 -3.464) 12.839 5.051 ( -11.913 -3.307 3.464) 12.839 5.333 ( -6.161 -5.868 -4.392) 9.576 5.333 ( -6.161 -5.868 4.392) 9.576 7.953 ( 7.029 0.538 -2.277) 7.408 7.953 ( 7.029 0.538 2.277) 7.408 8.143 ( 1.021 1.769 -2.954) 3.591 8.143 ( 1.021 1.769 2.954) 3.591 10.586 ( -0.109 -2.626 -1.152) 2.870 10.586 ( -0.109 -2.626 1.152) 2.870 10.692 ( 0.487 -3.758 -0.491) 3.821 10.692 ( 0.487 -3.758 0.491) 3.821 11.016 ( 2.661 1.897 -0.454) 3.299 11.016 ( 2.661 1.897 0.454) 3.299 11.166 ( -1.774 5.836 -0.750) 6.145 11.166 ( -1.774 5.836 0.750) 6.145 ======================= Grid point 279 (88/96) ======================= q-point: ( 0.43 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 10.115 5.158 -8.035) 13.910 2.023 ( 10.115 5.158 8.035) 13.910 2.145 ( -1.389 2.510 -2.873) 4.060 2.145 ( -1.389 2.510 2.873) 4.060 2.405 ( -4.954 2.662 -1.853) 5.921 2.405 ( -4.954 2.662 1.853) 5.921 2.520 ( -4.678 -0.855 -6.670) 8.192 2.520 ( -4.678 -0.855 6.670) 8.192 3.161 ( 0.153 9.305 -1.154) 9.377 3.161 ( 0.153 9.305 1.154) 9.377 3.183 ( 0.479 5.187 -1.786) 5.507 3.183 ( 0.479 5.187 1.786) 5.507 3.969 ( 1.049 0.006 -0.239) 1.076 3.969 ( 1.049 0.006 0.239) 1.076 4.114 ( 1.215 -1.858 -1.453) 2.653 4.114 ( 1.215 -1.858 1.453) 2.653 4.428 ( 4.466 -0.720 -2.770) 5.304 4.428 ( 4.466 -0.720 2.770) 5.304 4.643 ( 2.838 1.987 -1.793) 3.901 4.643 ( 2.838 1.987 1.793) 3.901 4.860 ( -6.410 -4.848 -2.960) 8.565 4.860 ( -6.410 -4.848 2.960) 8.565 5.223 ( -4.163 -6.623 -2.808) 8.311 5.223 ( -4.163 -6.623 2.808) 8.311 8.070 ( 4.694 1.575 -2.295) 5.457 8.070 ( 4.694 1.575 2.295) 5.457 8.142 ( -1.263 1.454 -2.544) 3.191 8.142 ( -1.263 1.454 2.544) 3.191 10.584 ( -0.043 -2.274 -0.389) 2.307 10.584 ( -0.043 -2.274 0.389) 2.307 10.699 ( 0.191 -4.329 -0.194) 4.337 10.699 ( 0.191 -4.329 0.194) 4.337 11.070 ( 2.890 3.400 -0.398) 4.480 11.070 ( 2.890 3.400 0.398) 4.480 11.126 ( -2.455 4.676 -0.500) 5.305 11.126 ( -2.455 4.676 0.500) 5.305 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 0.000 13.978 -6.326) 15.343 1.799 ( 0.000 13.978 6.326) 15.343 2.279 ( 0.000 5.611 -3.330) 6.525 2.279 ( 0.000 5.611 3.330) 6.525 2.617 ( 0.000 -3.003 -6.871) 7.499 2.617 ( 0.000 -3.003 6.871) 7.499 2.745 ( 0.000 -6.513 -0.585) 6.539 2.745 ( 0.000 -6.513 0.585) 6.539 3.216 ( 0.000 3.887 -2.477) 4.609 3.216 ( 0.000 3.887 2.477) 4.609 3.395 ( 0.000 11.877 -0.988) 11.918 3.395 ( 0.000 11.877 0.988) 11.918 3.878 ( 0.000 1.783 -0.775) 1.944 3.878 ( 0.000 1.783 0.775) 1.944 3.975 ( 0.000 -0.507 -1.002) 1.123 3.975 ( 0.000 -0.507 1.002) 1.123 4.176 ( 0.000 -7.749 -3.120) 8.354 4.176 ( 0.000 -7.749 3.120) 8.354 4.421 ( 0.000 2.201 -1.027) 2.429 4.421 ( 0.000 2.201 1.027) 2.429 5.250 ( 0.000 -5.561 -5.193) 7.609 5.250 ( 0.000 -5.561 5.193) 7.609 5.402 ( 0.000 -1.103 -4.180) 4.323 5.402 ( 0.000 -1.103 4.180) 4.323 7.759 ( 0.000 -0.561 -1.220) 1.342 7.759 ( 0.000 -0.561 1.220) 1.342 8.132 ( 0.000 1.345 -1.472) 1.994 8.132 ( 0.000 1.345 1.472) 1.994 10.533 ( 0.000 -2.126 -0.892) 2.305 10.533 ( 0.000 -2.126 0.892) 2.305 10.633 ( 0.000 -2.019 -0.427) 2.063 10.633 ( 0.000 -2.019 0.427) 2.063 10.961 ( 0.000 -0.154 -0.877) 0.891 10.961 ( 0.000 -0.154 0.877) 0.891 11.317 ( 0.000 4.817 -1.079) 4.937 11.317 ( 0.000 4.817 1.079) 4.937 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.14 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 5.696 12.724 -7.692) 15.922 1.856 ( 5.696 12.724 7.692) 15.922 2.259 ( -1.853 5.218 -3.093) 6.343 2.259 ( -1.853 5.218 3.093) 6.343 2.601 ( -1.699 -2.654 -6.583) 7.298 2.601 ( -1.699 -2.654 6.583) 7.298 2.682 ( -6.052 -5.573 -0.175) 8.229 2.682 ( -6.052 -5.573 0.175) 8.229 3.234 ( 1.636 3.953 -2.380) 4.896 3.234 ( 1.636 3.953 2.380) 4.896 3.383 ( -1.191 10.625 -1.612) 10.812 3.383 ( -1.191 10.625 1.612) 10.812 3.912 ( 2.681 1.575 -0.592) 3.166 3.912 ( 2.681 1.575 0.592) 3.166 3.980 ( 1.165 -0.861 -1.287) 1.938 3.980 ( 1.165 -0.861 1.287) 1.938 4.195 ( 2.341 -6.549 -3.234) 7.670 4.195 ( 2.341 -6.549 3.234) 7.670 4.467 ( 4.485 2.020 -1.260) 5.078 4.467 ( 4.485 2.020 1.260) 5.078 5.177 ( -7.578 -4.464 -2.967) 9.282 5.177 ( -7.578 -4.464 2.967) 9.282 5.351 ( -4.950 -2.356 -1.949) 5.818 5.351 ( -4.950 -2.356 1.949) 5.818 7.821 ( 6.101 -0.286 -1.187) 6.222 7.821 ( 6.101 -0.286 1.187) 6.222 8.148 ( 1.520 1.403 -1.470) 2.538 8.148 ( 1.520 1.403 1.470) 2.538 10.536 ( 0.303 -1.997 -0.882) 2.204 10.536 ( 0.303 -1.997 0.882) 2.204 10.631 ( -0.196 -2.249 -0.417) 2.296 10.631 ( -0.196 -2.249 0.417) 2.296 10.984 ( 2.349 0.181 -0.710) 2.461 10.984 ( 2.349 0.181 0.710) 2.461 11.304 ( -1.350 4.639 -0.927) 4.920 11.304 ( -1.350 4.639 0.927) 4.920 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.29 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 7.683 9.302 -9.158) 15.147 1.990 ( 7.683 9.302 9.158) 15.147 2.225 ( -1.369 3.968 -2.515) 4.894 2.225 ( -1.369 3.968 2.515) 4.894 2.536 ( -6.308 -2.490 -3.050) 7.436 2.536 ( -6.308 -2.490 3.050) 7.436 2.566 ( -4.000 -2.290 -5.330) 7.047 2.566 ( -4.000 -2.290 5.330) 7.047 3.266 ( 1.540 4.463 -2.002) 5.128 3.266 ( 1.540 4.463 2.002) 5.128 3.353 ( -1.798 8.463 -1.874) 8.853 3.353 ( -1.798 8.463 1.874) 8.853 3.944 ( 1.001 -0.105 -1.108) 1.497 3.944 ( 1.001 -0.105 1.108) 1.497 4.029 ( 2.905 -1.907 -3.417) 4.874 4.029 ( 2.905 -1.907 3.417) 4.874 4.280 ( 6.766 -2.965 -2.963) 7.959 4.280 ( 6.766 -2.965 2.963) 7.959 4.575 ( 6.476 2.038 -1.861) 7.039 4.575 ( 6.476 2.038 1.861) 7.039 4.985 ( -11.788 -3.226 -0.429) 12.229 4.985 ( -11.788 -3.226 0.429) 12.229 5.230 ( -7.503 -4.248 -1.522) 8.755 5.230 ( -7.503 -4.248 1.522) 8.755 7.962 ( 7.937 0.348 -1.188) 8.033 7.962 ( 7.937 0.348 1.188) 8.033 8.176 ( 0.986 1.467 -1.436) 2.277 8.176 ( 0.986 1.467 1.436) 2.277 10.544 ( 0.420 -1.617 -0.734) 1.825 10.544 ( 0.420 -1.617 0.734) 1.825 10.626 ( -0.308 -2.832 -0.337) 2.868 10.626 ( -0.308 -2.832 0.337) 2.868 11.045 ( 3.959 1.042 -0.357) 4.109 11.045 ( 3.959 1.042 0.357) 4.109 11.266 ( -2.654 4.097 -0.594) 4.918 11.266 ( -2.654 4.097 0.594) 4.918 ======================= Grid point 293 (92/96) ======================= q-point: ( 0.43 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 5.240 4.415 -6.642) 9.543 2.118 ( 5.240 4.415 6.642) 9.543 2.202 ( -1.807 2.699 -3.057) 4.461 2.202 ( -1.807 2.699 3.057) 4.461 2.444 ( -1.991 0.986 -3.244) 3.932 2.444 ( -1.991 0.986 3.244) 3.932 2.499 ( -2.985 -0.804 -4.276) 5.276 2.499 ( -2.985 -0.804 4.276) 5.276 3.290 ( 0.900 5.389 -1.341) 5.626 3.290 ( 0.900 5.389 1.341) 5.626 3.323 ( -1.216 6.770 -1.418) 7.023 3.323 ( -1.216 6.770 1.418) 7.023 3.960 ( 0.567 -0.945 -0.431) 1.183 3.960 ( 0.567 -0.945 0.431) 1.183 4.065 ( 0.840 -3.386 -1.254) 3.707 4.065 ( 0.840 -3.386 1.254) 3.707 4.430 ( 7.505 0.831 -1.904) 7.787 4.430 ( 7.505 0.831 1.904) 7.787 4.681 ( 2.387 1.689 -1.889) 3.482 4.681 ( 2.387 1.689 1.889) 3.482 4.781 ( -6.816 -2.542 -1.357) 7.400 4.781 ( -6.816 -2.542 1.357) 7.400 5.094 ( -5.407 -6.134 -1.427) 8.300 5.094 ( -5.407 -6.134 1.427) 8.300 8.096 ( 5.685 1.035 -1.241) 5.910 8.096 ( 5.685 1.035 1.241) 5.910 8.170 ( -1.883 1.300 -1.337) 2.650 8.170 ( -1.883 1.300 1.337) 2.650 10.550 ( 0.210 -1.166 -0.303) 1.223 10.550 ( 0.210 -1.166 0.303) 1.223 10.621 ( -0.167 -3.425 -0.138) 3.432 10.621 ( -0.167 -3.425 0.138) 3.432 11.126 ( 4.359 2.159 -0.206) 4.869 11.126 ( 4.359 2.159 0.206) 4.869 11.205 ( -3.759 3.210 -0.331) 4.954 11.205 ( -3.759 3.210 0.331) 4.954 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 0.000 8.272 -2.766) 8.722 2.036 ( 0.000 8.272 2.766) 8.722 2.339 ( 0.000 0.505 -2.166) 2.224 2.339 ( 0.000 0.505 2.166) 2.224 2.566 ( 0.000 -1.888 -2.779) 3.360 2.566 ( 0.000 -1.888 2.779) 3.360 2.645 ( 0.000 -2.807 -0.135) 2.810 2.645 ( 0.000 -2.807 0.135) 2.810 3.262 ( 0.000 0.982 -0.747) 1.234 3.262 ( 0.000 0.982 0.747) 1.234 3.581 ( 0.000 6.122 -0.840) 6.179 3.581 ( 0.000 6.122 0.840) 6.179 3.914 ( 0.000 1.709 -1.561) 2.314 3.914 ( 0.000 1.709 1.561) 2.314 3.961 ( 0.000 -1.470 -4.049) 4.308 3.961 ( 0.000 -1.470 4.049) 4.308 4.040 ( 0.000 -4.437 -0.288) 4.446 4.040 ( 0.000 -4.437 0.288) 4.446 4.452 ( 0.000 0.859 -0.524) 1.006 4.452 ( 0.000 0.859 0.524) 1.006 5.170 ( 0.000 -2.262 -1.712) 2.837 5.170 ( 0.000 -2.262 1.712) 2.837 5.390 ( 0.000 -0.232 -1.239) 1.260 5.390 ( 0.000 -0.232 1.239) 1.260 7.752 ( 0.000 -0.202 -0.408) 0.455 7.752 ( 0.000 -0.202 0.408) 0.455 8.151 ( 0.000 0.503 -0.431) 0.662 8.151 ( 0.000 0.503 0.431) 0.662 10.506 ( 0.000 -0.666 -0.205) 0.697 10.506 ( 0.000 -0.666 0.205) 0.697 10.604 ( 0.000 -0.809 -0.182) 0.829 10.604 ( 0.000 -0.809 0.182) 0.829 10.957 ( 0.000 -0.116 -0.301) 0.323 10.957 ( 0.000 -0.116 0.301) 0.323 11.383 ( 0.000 1.728 -0.398) 1.773 11.383 ( 0.000 1.728 0.398) 1.773 ======================= Grid point 303 (94/96) ======================= q-point: ( 0.14 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 3.684 7.784 -3.783) 9.406 2.074 ( 3.684 7.784 3.783) 9.406 2.311 ( -2.591 0.075 -2.269) 3.445 2.311 ( -2.591 0.075 2.269) 3.445 2.557 ( -1.161 -1.314 -3.648) 4.048 2.557 ( -1.161 -1.314 3.648) 4.048 2.596 ( -4.504 -2.629 -0.776) 5.273 2.596 ( -4.504 -2.629 0.776) 5.273 3.283 ( 2.010 1.113 -0.882) 2.461 3.283 ( 2.010 1.113 0.882) 2.461 3.545 ( -3.262 4.991 -1.535) 6.157 3.545 ( -3.262 4.991 1.535) 6.157 3.932 ( 0.958 0.306 -1.227) 1.586 3.932 ( 0.958 0.306 1.227) 1.586 3.972 ( 0.734 -0.108 -0.740) 1.047 3.972 ( 0.734 -0.108 0.740) 1.047 4.084 ( 5.456 -3.647 -1.079) 6.650 4.084 ( 5.456 -3.647 1.079) 6.650 4.499 ( 4.606 0.957 -0.588) 4.741 4.499 ( 4.606 0.957 0.588) 4.741 5.108 ( -6.528 -2.051 -1.388) 6.982 5.108 ( -6.528 -2.051 1.388) 6.982 5.325 ( -6.329 -0.550 -0.873) 6.412 5.325 ( -6.329 -0.550 0.873) 6.412 7.817 ( 6.467 -0.104 -0.384) 6.479 7.817 ( 6.467 -0.104 0.384) 6.479 8.168 ( 1.597 0.529 -0.427) 1.735 8.168 ( 1.597 0.529 0.427) 1.735 10.511 ( 0.462 -0.637 -0.241) 0.823 10.511 ( 0.462 -0.637 0.241) 0.823 10.599 ( -0.478 -0.870 -0.170) 1.007 10.599 ( -0.478 -0.870 0.170) 1.007 10.985 ( 2.811 0.003 -0.246) 2.821 10.985 ( 2.811 0.003 0.246) 2.821 11.368 ( -1.617 1.659 -0.345) 2.343 11.368 ( -1.617 1.659 0.345) 2.343 ======================= Grid point 305 (95/96) ======================= q-point: ( 0.29 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 3.719 6.315 -5.523) 9.176 2.152 ( 3.719 6.315 5.523) 9.176 2.260 ( -2.343 -0.826 -3.060) 3.941 2.260 ( -2.343 -0.826 3.060) 3.941 2.490 ( -4.578 -0.937 -3.141) 5.630 2.490 ( -4.578 -0.937 3.141) 5.630 2.538 ( -1.996 -1.185 -0.831) 2.466 2.538 ( -1.996 -1.185 0.831) 2.466 3.328 ( 2.521 1.651 -1.052) 3.192 3.328 ( 2.521 1.651 1.052) 3.192 3.478 ( -3.393 3.668 -1.534) 5.227 3.478 ( -3.393 3.668 1.534) 5.227 3.942 ( 0.291 0.460 -2.321) 2.384 3.942 ( 0.291 0.460 2.321) 2.384 3.982 ( 0.455 -2.590 -2.127) 3.382 3.982 ( 0.455 -2.590 2.127) 3.382 4.241 ( 10.312 -0.865 -0.680) 10.370 4.241 ( 10.312 -0.865 0.680) 10.370 4.614 ( 7.277 1.444 -0.905) 7.474 4.614 ( 7.277 1.444 0.905) 7.474 4.932 ( -11.425 -1.750 -0.766) 11.584 4.932 ( -11.425 -1.750 0.766) 11.584 5.174 ( -9.120 -1.371 -0.419) 9.232 5.174 ( -9.120 -1.371 0.419) 9.232 7.967 ( 8.440 0.122 -0.356) 8.448 7.967 ( 8.440 0.122 0.356) 8.448 8.197 ( 0.984 0.558 -0.410) 1.203 8.197 ( 0.984 0.558 0.410) 1.203 10.523 ( 0.814 -0.502 -0.265) 0.992 10.523 ( 0.814 -0.502 0.265) 0.992 10.586 ( -0.835 -1.069 -0.141) 1.363 10.586 ( -0.835 -1.069 0.141) 1.363 11.058 ( 4.711 0.315 -0.129) 4.723 11.058 ( 4.711 0.315 0.129) 4.723 11.322 ( -3.190 1.452 -0.227) 3.512 11.322 ( -3.190 1.452 0.227) 3.512 ======================= Grid point 307 (96/96) ======================= q-point: ( 0.43 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 0.955 3.014 -3.349) 4.606 2.193 ( 0.955 3.014 3.349) 4.606 2.229 ( -1.255 -0.272 -2.033) 2.405 2.229 ( -1.255 -0.272 2.033) 2.405 2.451 ( 0.805 0.165 -2.673) 2.797 2.451 ( 0.805 0.165 2.673) 2.797 2.493 ( -2.688 -0.135 -1.656) 3.160 2.493 ( -2.688 -0.135 1.656) 3.160 3.373 ( 2.287 2.564 -1.105) 3.609 3.373 ( 2.287 2.564 1.105) 3.609 3.422 ( -2.559 2.879 -1.247) 4.049 3.422 ( -2.559 2.879 1.247) 4.049 3.947 ( 0.220 0.326 -0.836) 0.924 3.947 ( 0.220 0.326 0.836) 0.924 3.989 ( 0.173 -3.663 -0.758) 3.745 3.989 ( 0.173 -3.663 0.758) 3.745 4.451 ( 11.292 0.843 -0.760) 11.349 4.451 ( 11.292 0.843 0.760) 11.349 4.692 ( -10.389 -0.368 -1.894) 10.566 4.692 ( -10.389 -0.368 1.894) 10.566 4.777 ( 6.575 1.291 -1.235) 6.814 4.777 ( 6.575 1.291 1.235) 6.814 4.995 ( -9.008 -3.327 -0.433) 9.613 4.995 ( -9.008 -3.327 0.433) 9.613 8.110 ( 6.154 0.362 -0.358) 6.175 8.110 ( 6.154 0.362 0.358) 6.175 8.189 ( -2.142 0.506 -0.383) 2.234 8.189 ( -2.142 0.506 0.383) 2.234 10.539 ( 0.754 -0.017 -0.177) 0.774 10.539 ( 0.754 -0.017 0.177) 0.774 10.570 ( -0.763 -1.599 -0.110) 1.775 10.570 ( -0.763 -1.599 0.110) 1.775 11.154 ( 5.227 0.730 -0.072) 5.278 11.154 ( 5.227 0.730 0.072) 5.278 11.248 ( -4.538 1.116 -0.123) 4.675 11.248 ( -4.538 1.116 0.123) 4.675 =================== 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 3/16632 10.0 839.095 686.559 545.080 0.000 0.000 -0.000 3/16632 20.0 210.990 201.934 140.439 0.000 0.000 -0.000 3/16632 30.0 82.717 80.187 56.498 0.000 0.000 -0.000 3/16632 40.0 44.749 44.616 31.605 0.000 0.000 -0.000 3/16632 50.0 29.492 30.322 21.268 0.000 0.000 -0.000 3/16632 60.0 21.796 22.942 15.869 0.000 0.000 -0.000 3/16632 70.0 17.267 18.457 12.600 0.000 0.000 -0.000 3/16632 80.0 14.307 15.438 10.423 0.000 0.000 -0.000 3/16632 90.0 12.228 13.266 8.877 0.000 0.000 -0.000 3/16632 100.0 10.688 11.631 7.727 0.000 0.000 -0.000 3/16632 110.0 9.502 10.356 6.842 0.000 0.000 -0.000 3/16632 120.0 8.561 9.336 6.142 0.000 0.000 -0.000 3/16632 130.0 7.795 8.501 5.573 0.000 0.000 -0.000 3/16632 140.0 7.159 7.806 5.104 0.000 0.000 -0.000 3/16632 150.0 6.622 7.219 4.709 0.000 0.000 -0.000 3/16632 160.0 6.163 6.715 4.373 0.000 0.000 -0.000 3/16632 170.0 5.766 6.279 4.083 0.000 0.000 -0.000 3/16632 180.0 5.418 5.898 3.830 0.000 0.000 -0.000 3/16632 190.0 5.112 5.562 3.608 0.000 0.000 -0.000 3/16632 200.0 4.839 5.262 3.410 0.000 0.000 -0.000 3/16632 210.0 4.594 4.995 3.234 0.000 0.000 -0.000 3/16632 220.0 4.374 4.753 3.076 0.000 0.000 -0.000 3/16632 230.0 4.175 4.535 2.933 0.000 0.000 -0.000 3/16632 240.0 3.993 4.336 2.803 0.000 0.000 -0.000 3/16632 250.0 3.827 4.155 2.685 0.000 0.000 -0.000 3/16632 260.0 3.675 3.988 2.576 0.000 0.000 -0.000 3/16632 270.0 3.534 3.834 2.476 0.000 0.000 -0.000 3/16632 280.0 3.404 3.692 2.384 0.000 0.000 -0.000 3/16632 290.0 3.283 3.561 2.298 0.000 0.000 -0.000 3/16632 300.0 3.171 3.439 2.219 0.000 0.000 -0.000 3/16632 310.0 3.067 3.325 2.145 0.000 0.000 -0.000 3/16632 320.0 2.969 3.218 2.075 0.000 0.000 -0.000 3/16632 330.0 2.877 3.118 2.011 0.000 0.000 -0.000 3/16632 340.0 2.791 3.025 1.950 0.000 0.000 -0.000 3/16632 350.0 2.710 2.936 1.893 0.000 0.000 -0.000 3/16632 360.0 2.634 2.853 1.839 0.000 0.000 -0.000 3/16632 370.0 2.562 2.775 1.788 0.000 0.000 -0.000 3/16632 380.0 2.494 2.701 1.740 0.000 0.000 -0.000 3/16632 390.0 2.429 2.630 1.695 0.000 0.000 -0.000 3/16632 400.0 2.368 2.564 1.652 0.000 0.000 -0.000 3/16632 410.0 2.309 2.501 1.611 0.000 0.000 -0.000 3/16632 420.0 2.254 2.440 1.572 0.000 0.000 -0.000 3/16632 430.0 2.201 2.383 1.535 0.000 0.000 -0.000 3/16632 440.0 2.151 2.328 1.500 0.000 0.000 -0.000 3/16632 450.0 2.103 2.276 1.466 0.000 0.000 -0.000 3/16632 460.0 2.057 2.226 1.434 0.000 0.000 -0.000 3/16632 470.0 2.013 2.179 1.403 0.000 0.000 -0.000 3/16632 480.0 1.971 2.133 1.373 0.000 0.000 -0.000 3/16632 490.0 1.930 2.089 1.345 0.000 0.000 -0.000 3/16632 500.0 1.892 2.047 1.318 0.000 0.000 -0.000 3/16632 510.0 1.854 2.007 1.292 0.000 0.000 -0.000 3/16632 520.0 1.819 1.968 1.267 0.000 0.000 -0.000 3/16632 530.0 1.784 1.931 1.243 0.000 0.000 -0.000 3/16632 540.0 1.751 1.895 1.220 0.000 0.000 -0.000 3/16632 550.0 1.719 1.860 1.198 0.000 0.000 -0.000 3/16632 560.0 1.689 1.827 1.176 0.000 0.000 -0.000 3/16632 570.0 1.659 1.795 1.155 0.000 0.000 -0.000 3/16632 580.0 1.630 1.764 1.135 0.000 0.000 -0.000 3/16632 590.0 1.603 1.734 1.116 0.000 0.000 -0.000 3/16632 600.0 1.576 1.705 1.097 0.000 0.000 -0.000 3/16632 610.0 1.550 1.677 1.079 0.000 0.000 -0.000 3/16632 620.0 1.525 1.650 1.062 0.000 0.000 -0.000 3/16632 630.0 1.501 1.624 1.045 0.000 0.000 -0.000 3/16632 640.0 1.477 1.598 1.029 0.000 0.000 -0.000 3/16632 650.0 1.455 1.574 1.013 0.000 0.000 -0.000 3/16632 660.0 1.433 1.550 0.997 0.000 0.000 -0.000 3/16632 670.0 1.411 1.527 0.983 0.000 0.000 -0.000 3/16632 680.0 1.391 1.504 0.968 0.000 0.000 -0.000 3/16632 690.0 1.371 1.483 0.954 0.000 0.000 -0.000 3/16632 700.0 1.351 1.462 0.940 0.000 0.000 -0.000 3/16632 710.0 1.332 1.441 0.927 0.000 0.000 -0.000 3/16632 720.0 1.314 1.421 0.914 0.000 0.000 -0.000 3/16632 730.0 1.296 1.402 0.902 0.000 0.000 -0.000 3/16632 740.0 1.278 1.383 0.890 0.000 0.000 -0.000 3/16632 750.0 1.261 1.364 0.878 0.000 0.000 -0.000 3/16632 760.0 1.245 1.346 0.866 0.000 0.000 -0.000 3/16632 770.0 1.228 1.329 0.855 0.000 0.000 -0.000 3/16632 780.0 1.213 1.312 0.844 0.000 0.000 -0.000 3/16632 790.0 1.197 1.295 0.833 0.000 0.000 -0.000 3/16632 800.0 1.183 1.279 0.823 0.000 0.000 -0.000 3/16632 810.0 1.168 1.263 0.813 0.000 0.000 -0.000 3/16632 820.0 1.154 1.248 0.803 0.000 0.000 -0.000 3/16632 830.0 1.140 1.233 0.793 0.000 0.000 -0.000 3/16632 840.0 1.126 1.218 0.784 0.000 0.000 -0.000 3/16632 850.0 1.113 1.204 0.775 0.000 0.000 -0.000 3/16632 860.0 1.100 1.190 0.766 0.000 0.000 -0.000 3/16632 870.0 1.088 1.177 0.757 0.000 0.000 -0.000 3/16632 880.0 1.075 1.163 0.748 0.000 0.000 -0.000 3/16632 890.0 1.063 1.150 0.740 0.000 0.000 -0.000 3/16632 900.0 1.052 1.137 0.732 0.000 0.000 -0.000 3/16632 910.0 1.040 1.125 0.724 0.000 0.000 -0.000 3/16632 920.0 1.029 1.113 0.716 0.000 0.000 -0.000 3/16632 930.0 1.018 1.101 0.708 0.000 0.000 -0.000 3/16632 940.0 1.007 1.089 0.701 0.000 0.000 -0.000 3/16632 950.0 0.996 1.078 0.693 0.000 0.000 -0.000 3/16632 960.0 0.986 1.067 0.686 0.000 0.000 -0.000 3/16632 970.0 0.976 1.056 0.679 0.000 0.000 -0.000 3/16632 980.0 0.966 1.045 0.672 0.000 0.000 -0.000 3/16632 990.0 0.956 1.034 0.666 0.000 0.000 -0.000 3/16632 1000.0 0.947 1.024 0.659 0.000 0.000 -0.000 3/16632 Thermal conductivity related properties were written into "kappa-m7116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:59:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|