----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:50:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.485152710742924 0.000000000000000 0.000000000000000 b 0.000000000000000 5.397241840000000 0.000000000000000 c -2.989869507188285 0.000000000000000 8.071905465857233 Atomic positions (fractional): *1 Cs 0.67204887714095 0.25000000000000 0.86580994035907 132.905 2 Cs 0.32795112285905 0.75000000000000 0.13419005964093 132.905 *3 Cu 0.88618119490877 0.50097592106263 0.35181755896251 63.546 4 Cu 0.88618119490877 0.99902407893737 0.35181755896251 63.546 5 Cu 0.11381880509123 0.00097592106262 0.64818244103749 63.546 6 Cu 0.11381880509123 0.49902407893737 0.64818244103749 63.546 *7 I 0.79614690901547 0.75000000000000 0.57915051611262 126.904 8 I 0.20385309098453 0.25000000000000 0.42084948388738 126.904 *9 Cl 0.86635073598490 0.75000000000000 0.12516628209661 35.453 *10 Cl 0.38305040989667 0.75000000000000 0.75485897090216 35.453 11 Cl 0.13364926401510 0.25000000000000 0.87483371790339 35.453 12 Cl 0.61694959010333 0.25000000000000 0.24514102909784 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.485152710742924 0.000000000000000 0.000000000000000 b 0.000000000000000 5.397241840000000 0.000000000000000 c -2.989869507188285 0.000000000000000 8.071905465857233 Atomic positions (fractional): *1 Cs 0.67204887714095 0.25000000000000 0.86580994035907 132.905 > 1 2 Cs 0.32795112285905 0.75000000000000 0.13419005964093 132.905 > 2 *3 Cu 0.88618119490877 0.50097592106263 0.35181755896251 63.546 > 3 4 Cu 0.88618119490877 0.99902407893737 0.35181755896251 63.546 > 4 5 Cu 0.11381880509123 0.00097592106262 0.64818244103749 63.546 > 5 6 Cu 0.11381880509123 0.49902407893737 0.64818244103749 63.546 > 6 *7 I 0.79614690901547 0.75000000000000 0.57915051611262 126.904 > 7 8 I 0.20385309098453 0.25000000000000 0.42084948388738 126.904 > 8 *9 Cl 0.86635073598490 0.75000000000000 0.12516628209661 35.453 > 9 *10 Cl 0.38305040989667 0.75000000000000 0.75485897090216 35.453 > 10 11 Cl 0.13364926401510 0.25000000000000 0.87483371790339 35.453 > 11 12 Cl 0.61694959010333 0.25000000000000 0.24514102909784 35.453 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.970305421485849 0.000000000000000 0.000000000000000 b 0.000000000000000 16.191725520000002 0.000000000000000 c -5.979739014376570 0.000000000000000 16.143810931714466 Atomic positions (fractional): *1 Cs 0.33602443857048 0.08333333333333 0.43290497017953 132.905 > 1 2 Cs 0.83602443857048 0.08333333333333 0.43290497017953 132.905 > 1 3 Cs 0.33602443857048 0.41666666666667 0.43290497017953 132.905 > 1 4 Cs 0.83602443857048 0.41666666666667 0.43290497017953 132.905 > 1 5 Cs 0.33602443857048 0.75000000000000 0.43290497017953 132.905 > 1 6 Cs 0.83602443857048 0.75000000000000 0.43290497017953 132.905 > 1 7 Cs 0.33602443857048 0.08333333333333 0.93290497017953 132.905 > 1 8 Cs 0.83602443857048 0.08333333333333 0.93290497017953 132.905 > 1 9 Cs 0.33602443857048 0.41666666666667 0.93290497017953 132.905 > 1 10 Cs 0.83602443857048 0.41666666666667 0.93290497017953 132.905 > 1 11 Cs 0.33602443857048 0.75000000000000 0.93290497017953 132.905 > 1 12 Cs 0.83602443857048 0.75000000000000 0.93290497017953 132.905 > 1 13 Cs 0.16397556142952 0.25000000000000 0.06709502982047 132.905 > 2 14 Cs 0.66397556142952 0.25000000000000 0.06709502982047 132.905 > 2 15 Cs 0.16397556142952 0.58333333333333 0.06709502982047 132.905 > 2 16 Cs 0.66397556142952 0.58333333333333 0.06709502982047 132.905 > 2 17 Cs 0.16397556142952 0.91666666666667 0.06709502982047 132.905 > 2 18 Cs 0.66397556142952 0.91666666666667 0.06709502982047 132.905 > 2 19 Cs 0.16397556142952 0.25000000000000 0.56709502982047 132.905 > 2 20 Cs 0.66397556142952 0.25000000000000 0.56709502982047 132.905 > 2 21 Cs 0.16397556142952 0.58333333333333 0.56709502982047 132.905 > 2 22 Cs 0.66397556142952 0.58333333333333 0.56709502982047 132.905 > 2 23 Cs 0.16397556142952 0.91666666666667 0.56709502982047 132.905 > 2 24 Cs 0.66397556142952 0.91666666666667 0.56709502982047 132.905 > 2 *25 Cu 0.44309059745439 0.16699197368754 0.17590877948126 63.546 > 3 26 Cu 0.94309059745439 0.16699197368754 0.17590877948126 63.546 > 3 27 Cu 0.44309059745439 0.50032530702087 0.17590877948126 63.546 > 3 28 Cu 0.94309059745439 0.50032530702087 0.17590877948126 63.546 > 3 29 Cu 0.44309059745439 0.83365864035421 0.17590877948126 63.546 > 3 30 Cu 0.94309059745439 0.83365864035421 0.17590877948126 63.546 > 3 31 Cu 0.44309059745439 0.16699197368754 0.67590877948126 63.546 > 3 32 Cu 0.94309059745439 0.16699197368754 0.67590877948126 63.546 > 3 33 Cu 0.44309059745439 0.50032530702087 0.67590877948126 63.546 > 3 34 Cu 0.94309059745439 0.50032530702087 0.67590877948126 63.546 > 3 35 Cu 0.44309059745439 0.83365864035421 0.67590877948126 63.546 > 3 36 Cu 0.94309059745439 0.83365864035421 0.67590877948126 63.546 > 3 37 Cu 0.44309059745439 0.33300802631246 0.17590877948126 63.546 > 4 38 Cu 0.94309059745439 0.33300802631246 0.17590877948126 63.546 > 4 39 Cu 0.44309059745439 0.66634135964579 0.17590877948126 63.546 > 4 40 Cu 0.94309059745439 0.66634135964579 0.17590877948126 63.546 > 4 41 Cu 0.44309059745439 0.99967469297913 0.17590877948126 63.546 > 4 42 Cu 0.94309059745439 0.99967469297913 0.17590877948126 63.546 > 4 43 Cu 0.44309059745439 0.33300802631246 0.67590877948126 63.546 > 4 44 Cu 0.94309059745439 0.33300802631246 0.67590877948126 63.546 > 4 45 Cu 0.44309059745439 0.66634135964579 0.67590877948126 63.546 > 4 46 Cu 0.94309059745439 0.66634135964579 0.67590877948126 63.546 > 4 47 Cu 0.44309059745439 0.99967469297913 0.67590877948126 63.546 > 4 48 Cu 0.94309059745439 0.99967469297913 0.67590877948126 63.546 > 4 49 Cu 0.05690940254561 0.00032530702087 0.32409122051874 63.546 > 5 50 Cu 0.55690940254561 0.00032530702087 0.32409122051874 63.546 > 5 51 Cu 0.05690940254561 0.33365864035421 0.32409122051874 63.546 > 5 52 Cu 0.55690940254561 0.33365864035421 0.32409122051874 63.546 > 5 53 Cu 0.05690940254561 0.66699197368754 0.32409122051874 63.546 > 5 54 Cu 0.55690940254561 0.66699197368754 0.32409122051874 63.546 > 5 55 Cu 0.05690940254561 0.00032530702087 0.82409122051874 63.546 > 5 56 Cu 0.55690940254561 0.00032530702087 0.82409122051874 63.546 > 5 57 Cu 0.05690940254561 0.33365864035421 0.82409122051874 63.546 > 5 58 Cu 0.55690940254561 0.33365864035421 0.82409122051874 63.546 > 5 59 Cu 0.05690940254561 0.66699197368754 0.82409122051874 63.546 > 5 60 Cu 0.55690940254561 0.66699197368754 0.82409122051874 63.546 > 5 61 Cu 0.05690940254561 0.16634135964579 0.32409122051874 63.546 > 6 62 Cu 0.55690940254561 0.16634135964579 0.32409122051874 63.546 > 6 63 Cu 0.05690940254561 0.49967469297912 0.32409122051874 63.546 > 6 64 Cu 0.55690940254561 0.49967469297912 0.32409122051874 63.546 > 6 65 Cu 0.05690940254561 0.83300802631246 0.32409122051874 63.546 > 6 66 Cu 0.55690940254561 0.83300802631246 0.32409122051874 63.546 > 6 67 Cu 0.05690940254561 0.16634135964579 0.82409122051874 63.546 > 6 68 Cu 0.55690940254561 0.16634135964579 0.82409122051874 63.546 > 6 69 Cu 0.05690940254561 0.49967469297912 0.82409122051874 63.546 > 6 70 Cu 0.55690940254561 0.49967469297912 0.82409122051874 63.546 > 6 71 Cu 0.05690940254561 0.83300802631246 0.82409122051874 63.546 > 6 72 Cu 0.55690940254561 0.83300802631246 0.82409122051874 63.546 > 6 *73 I 0.39807345450774 0.25000000000000 0.28957525805631 126.904 > 7 74 I 0.89807345450774 0.25000000000000 0.28957525805631 126.904 > 7 75 I 0.39807345450774 0.58333333333333 0.28957525805631 126.904 > 7 76 I 0.89807345450774 0.58333333333333 0.28957525805631 126.904 > 7 77 I 0.39807345450774 0.91666666666667 0.28957525805631 126.904 > 7 78 I 0.89807345450774 0.91666666666667 0.28957525805631 126.904 > 7 79 I 0.39807345450774 0.25000000000000 0.78957525805631 126.904 > 7 80 I 0.89807345450774 0.25000000000000 0.78957525805631 126.904 > 7 81 I 0.39807345450774 0.58333333333333 0.78957525805631 126.904 > 7 82 I 0.89807345450774 0.58333333333333 0.78957525805631 126.904 > 7 83 I 0.39807345450774 0.91666666666667 0.78957525805631 126.904 > 7 84 I 0.89807345450774 0.91666666666667 0.78957525805631 126.904 > 7 85 I 0.10192654549226 0.08333333333333 0.21042474194369 126.904 > 8 86 I 0.60192654549226 0.08333333333333 0.21042474194369 126.904 > 8 87 I 0.10192654549226 0.41666666666667 0.21042474194369 126.904 > 8 88 I 0.60192654549226 0.41666666666667 0.21042474194369 126.904 > 8 89 I 0.10192654549226 0.75000000000000 0.21042474194369 126.904 > 8 90 I 0.60192654549226 0.75000000000000 0.21042474194369 126.904 > 8 91 I 0.10192654549226 0.08333333333333 0.71042474194369 126.904 > 8 92 I 0.60192654549226 0.08333333333333 0.71042474194369 126.904 > 8 93 I 0.10192654549226 0.41666666666667 0.71042474194369 126.904 > 8 94 I 0.60192654549226 0.41666666666667 0.71042474194369 126.904 > 8 95 I 0.10192654549226 0.75000000000000 0.71042474194369 126.904 > 8 96 I 0.60192654549226 0.75000000000000 0.71042474194369 126.904 > 8 *97 Cl 0.43317536799245 0.25000000000000 0.06258314104831 35.453 > 9 98 Cl 0.93317536799245 0.25000000000000 0.06258314104831 35.453 > 9 99 Cl 0.43317536799245 0.58333333333333 0.06258314104831 35.453 > 9 100 Cl 0.93317536799245 0.58333333333333 0.06258314104831 35.453 > 9 101 Cl 0.43317536799245 0.91666666666667 0.06258314104831 35.453 > 9 102 Cl 0.93317536799245 0.91666666666667 0.06258314104831 35.453 > 9 103 Cl 0.43317536799245 0.25000000000000 0.56258314104831 35.453 > 9 104 Cl 0.93317536799245 0.25000000000000 0.56258314104831 35.453 > 9 105 Cl 0.43317536799245 0.58333333333333 0.56258314104831 35.453 > 9 106 Cl 0.93317536799245 0.58333333333333 0.56258314104831 35.453 > 9 107 Cl 0.43317536799245 0.91666666666667 0.56258314104831 35.453 > 9 108 Cl 0.93317536799245 0.91666666666667 0.56258314104831 35.453 > 9 *109 Cl 0.19152520494834 0.25000000000000 0.37742948545108 35.453 > 10 110 Cl 0.69152520494834 0.25000000000000 0.37742948545108 35.453 > 10 111 Cl 0.19152520494834 0.58333333333333 0.37742948545108 35.453 > 10 112 Cl 0.69152520494834 0.58333333333333 0.37742948545108 35.453 > 10 113 Cl 0.19152520494834 0.91666666666667 0.37742948545108 35.453 > 10 114 Cl 0.69152520494834 0.91666666666667 0.37742948545108 35.453 > 10 115 Cl 0.19152520494834 0.25000000000000 0.87742948545108 35.453 > 10 116 Cl 0.69152520494834 0.25000000000000 0.87742948545108 35.453 > 10 117 Cl 0.19152520494834 0.58333333333333 0.87742948545108 35.453 > 10 118 Cl 0.69152520494834 0.58333333333333 0.87742948545108 35.453 > 10 119 Cl 0.19152520494834 0.91666666666667 0.87742948545108 35.453 > 10 120 Cl 0.69152520494834 0.91666666666667 0.87742948545108 35.453 > 10 121 Cl 0.06682463200755 0.08333333333333 0.43741685895169 35.453 > 11 122 Cl 0.56682463200755 0.08333333333333 0.43741685895169 35.453 > 11 123 Cl 0.06682463200755 0.41666666666667 0.43741685895169 35.453 > 11 124 Cl 0.56682463200755 0.41666666666667 0.43741685895169 35.453 > 11 125 Cl 0.06682463200755 0.75000000000000 0.43741685895169 35.453 > 11 126 Cl 0.56682463200755 0.75000000000000 0.43741685895169 35.453 > 11 127 Cl 0.06682463200755 0.08333333333333 0.93741685895169 35.453 > 11 128 Cl 0.56682463200755 0.08333333333333 0.93741685895169 35.453 > 11 129 Cl 0.06682463200755 0.41666666666667 0.93741685895169 35.453 > 11 130 Cl 0.56682463200755 0.41666666666667 0.93741685895169 35.453 > 11 131 Cl 0.06682463200755 0.75000000000000 0.93741685895169 35.453 > 11 132 Cl 0.56682463200755 0.75000000000000 0.93741685895169 35.453 > 11 133 Cl 0.30847479505166 0.08333333333333 0.12257051454892 35.453 > 12 134 Cl 0.80847479505166 0.08333333333333 0.12257051454892 35.453 > 12 135 Cl 0.30847479505166 0.41666666666667 0.12257051454892 35.453 > 12 136 Cl 0.80847479505166 0.41666666666667 0.12257051454892 35.453 > 12 137 Cl 0.30847479505166 0.75000000000000 0.12257051454892 35.453 > 12 138 Cl 0.80847479505166 0.75000000000000 0.12257051454892 35.453 > 12 139 Cl 0.30847479505166 0.08333333333333 0.62257051454892 35.453 > 12 140 Cl 0.80847479505166 0.08333333333333 0.62257051454892 35.453 > 12 141 Cl 0.30847479505166 0.41666666666667 0.62257051454892 35.453 > 12 142 Cl 0.80847479505166 0.41666666666667 0.62257051454892 35.453 > 12 143 Cl 0.30847479505166 0.75000000000000 0.62257051454892 35.453 > 12 144 Cl 0.80847479505166 0.75000000000000 0.62257051454892 35.453 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8764476 0.0000000 -0.0199315 0.0000000 4.1596424 0.0000000 -0.0199316 0.0000000 3.8087421 -------------------------- Born effective charges -------------------------- 1 Cs 1.4965654 0.0000000 0.0036725 0.0000000 1.3747787 0.0000000 0.0122239 0.0000000 1.5359594 2 Cs 1.4965654 0.0000000 0.0036725 0.0000000 1.3747787 0.0000000 0.0122239 0.0000000 1.5359594 3 Cu 0.7468535 0.0704467 0.0151751 0.0126704 0.9757944 -0.0174652 0.0214138 -0.0474043 0.8179226 4 Cu 0.7468535 -0.0704467 0.0151751 -0.0126704 0.9757944 0.0174652 0.0214138 0.0474043 0.8179226 5 Cu 0.7468535 -0.0704467 0.0151751 -0.0126704 0.9757944 0.0174652 0.0214138 0.0474043 0.8179226 6 Cu 0.7468535 0.0704467 0.0151751 0.0126704 0.9757944 -0.0174652 0.0214138 -0.0474043 0.8179226 7 I -0.7732641 0.0000000 0.1020968 0.0000000 -0.7497201 0.0000000 0.1299036 0.0000000 -0.6538767 8 I -0.7732641 0.0000000 0.1020968 0.0000000 -0.7497201 0.0000000 0.1299036 0.0000000 -0.6538767 9 Cl -0.8579841 0.0000000 0.1451542 0.0000000 -1.2547938 0.0000000 0.1389480 0.0000000 -1.5211134 10 Cl -1.3590243 0.0000000 -0.2812736 0.0000000 -1.3218537 0.0000000 -0.3239032 0.0000000 -0.9968144 11 Cl -0.8579841 0.0000000 0.1451542 0.0000000 -1.2547938 0.0000000 0.1389480 0.0000000 -1.5211134 12 Cl -1.3590243 0.0000000 -0.2812736 0.0000000 -1.3218537 0.0000000 -0.3239032 0.0000000 -0.9968144 ---------------------------------------------------------------------------- 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: 2120 Number of blocks in projector: 2120 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: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 296 Use standard eigh solver. Tree of FC basis block matrices: - (2120, 2092), data: False |-- (296, 291), data: True |-- (296, 291), data: True |-- (296, 291), data: True |-- (368, 366), data: True |-- (368, 366), data: True |-- (496, 487), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 400 - Time: 0.862 Solver_block: 200 / 400 - Time: 0.864 Solver_block: 300 / 400 - Time: 0.853 Solver_block: 400 / 400 - Time: 0.857 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.512 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 2120 Number of blocks in projector: 2120 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: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 296 Use standard eigh solver. Tree of FC basis block matrices: - (2120, 2092), data: False |-- (296, 291), data: True |-- (296, 291), data: True |-- (296, 291), data: True |-- (368, 366), data: True |-- (368, 366), data: True |-- (496, 487), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:50:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:51:00]------------------------- 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: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.485152710742924 0.000000000000000 0.000000000000000 b 0.000000000000000 5.397241840000000 0.000000000000000 c -2.989869507188285 0.000000000000000 8.071905465857233 Atomic positions (fractional): 1 Cs 0.67204887714095 0.25000000000000 0.86580994035907 132.905 2 Cs 0.32795112285905 0.75000000000000 0.13419005964093 132.905 3 Cu 0.88618119490877 0.50097592106263 0.35181755896251 63.546 4 Cu 0.88618119490877 0.99902407893737 0.35181755896251 63.546 5 Cu 0.11381880509123 0.00097592106262 0.64818244103749 63.546 6 Cu 0.11381880509123 0.49902407893737 0.64818244103749 63.546 7 I 0.79614690901547 0.75000000000000 0.57915051611262 126.904 8 I 0.20385309098453 0.25000000000000 0.42084948388738 126.904 9 Cl 0.86635073598490 0.75000000000000 0.12516628209661 35.453 10 Cl 0.38305040989667 0.75000000000000 0.75485897090216 35.453 11 Cl 0.13364926401510 0.25000000000000 0.87483371790339 35.453 12 Cl 0.61694959010333 0.25000000000000 0.24514102909784 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.970305421485849 0.000000000000000 0.000000000000000 b 0.000000000000000 16.191725520000002 0.000000000000000 c -5.979739014376570 0.000000000000000 16.143810931714466 Atomic positions (fractional): 1 Cs 0.33602443857048 0.08333333333333 0.43290497017953 132.905 > 1 2 Cs 0.83602443857048 0.08333333333333 0.43290497017953 132.905 > 1 3 Cs 0.33602443857048 0.41666666666667 0.43290497017953 132.905 > 1 4 Cs 0.83602443857048 0.41666666666667 0.43290497017953 132.905 > 1 5 Cs 0.33602443857048 0.75000000000000 0.43290497017953 132.905 > 1 6 Cs 0.83602443857048 0.75000000000000 0.43290497017953 132.905 > 1 7 Cs 0.33602443857048 0.08333333333333 0.93290497017953 132.905 > 1 8 Cs 0.83602443857048 0.08333333333333 0.93290497017953 132.905 > 1 9 Cs 0.33602443857048 0.41666666666667 0.93290497017953 132.905 > 1 10 Cs 0.83602443857048 0.41666666666667 0.93290497017953 132.905 > 1 11 Cs 0.33602443857048 0.75000000000000 0.93290497017953 132.905 > 1 12 Cs 0.83602443857048 0.75000000000000 0.93290497017953 132.905 > 1 13 Cs 0.16397556142952 0.25000000000000 0.06709502982047 132.905 > 13 14 Cs 0.66397556142952 0.25000000000000 0.06709502982047 132.905 > 13 15 Cs 0.16397556142952 0.58333333333333 0.06709502982047 132.905 > 13 16 Cs 0.66397556142952 0.58333333333333 0.06709502982047 132.905 > 13 17 Cs 0.16397556142952 0.91666666666667 0.06709502982047 132.905 > 13 18 Cs 0.66397556142952 0.91666666666667 0.06709502982047 132.905 > 13 19 Cs 0.16397556142952 0.25000000000000 0.56709502982047 132.905 > 13 20 Cs 0.66397556142952 0.25000000000000 0.56709502982047 132.905 > 13 21 Cs 0.16397556142952 0.58333333333333 0.56709502982047 132.905 > 13 22 Cs 0.66397556142952 0.58333333333333 0.56709502982047 132.905 > 13 23 Cs 0.16397556142952 0.91666666666667 0.56709502982047 132.905 > 13 24 Cs 0.66397556142952 0.91666666666667 0.56709502982047 132.905 > 13 25 Cu 0.44309059745439 0.16699197368754 0.17590877948126 63.546 > 25 26 Cu 0.94309059745439 0.16699197368754 0.17590877948126 63.546 > 25 27 Cu 0.44309059745439 0.50032530702087 0.17590877948126 63.546 > 25 28 Cu 0.94309059745439 0.50032530702087 0.17590877948126 63.546 > 25 29 Cu 0.44309059745439 0.83365864035421 0.17590877948126 63.546 > 25 30 Cu 0.94309059745439 0.83365864035421 0.17590877948126 63.546 > 25 31 Cu 0.44309059745439 0.16699197368754 0.67590877948126 63.546 > 25 32 Cu 0.94309059745439 0.16699197368754 0.67590877948126 63.546 > 25 33 Cu 0.44309059745439 0.50032530702087 0.67590877948126 63.546 > 25 34 Cu 0.94309059745439 0.50032530702087 0.67590877948126 63.546 > 25 35 Cu 0.44309059745439 0.83365864035421 0.67590877948126 63.546 > 25 36 Cu 0.94309059745439 0.83365864035421 0.67590877948126 63.546 > 25 37 Cu 0.44309059745439 0.33300802631246 0.17590877948126 63.546 > 37 38 Cu 0.94309059745439 0.33300802631246 0.17590877948126 63.546 > 37 39 Cu 0.44309059745439 0.66634135964579 0.17590877948126 63.546 > 37 40 Cu 0.94309059745439 0.66634135964579 0.17590877948126 63.546 > 37 41 Cu 0.44309059745439 0.99967469297913 0.17590877948126 63.546 > 37 42 Cu 0.94309059745439 0.99967469297913 0.17590877948126 63.546 > 37 43 Cu 0.44309059745439 0.33300802631246 0.67590877948126 63.546 > 37 44 Cu 0.94309059745439 0.33300802631246 0.67590877948126 63.546 > 37 45 Cu 0.44309059745439 0.66634135964579 0.67590877948126 63.546 > 37 46 Cu 0.94309059745439 0.66634135964579 0.67590877948126 63.546 > 37 47 Cu 0.44309059745439 0.99967469297913 0.67590877948126 63.546 > 37 48 Cu 0.94309059745439 0.99967469297913 0.67590877948126 63.546 > 37 49 Cu 0.05690940254561 0.00032530702087 0.32409122051874 63.546 > 49 50 Cu 0.55690940254561 0.00032530702087 0.32409122051874 63.546 > 49 51 Cu 0.05690940254561 0.33365864035421 0.32409122051874 63.546 > 49 52 Cu 0.55690940254561 0.33365864035421 0.32409122051874 63.546 > 49 53 Cu 0.05690940254561 0.66699197368754 0.32409122051874 63.546 > 49 54 Cu 0.55690940254561 0.66699197368754 0.32409122051874 63.546 > 49 55 Cu 0.05690940254561 0.00032530702087 0.82409122051874 63.546 > 49 56 Cu 0.55690940254561 0.00032530702087 0.82409122051874 63.546 > 49 57 Cu 0.05690940254561 0.33365864035421 0.82409122051874 63.546 > 49 58 Cu 0.55690940254561 0.33365864035421 0.82409122051874 63.546 > 49 59 Cu 0.05690940254561 0.66699197368754 0.82409122051874 63.546 > 49 60 Cu 0.55690940254561 0.66699197368754 0.82409122051874 63.546 > 49 61 Cu 0.05690940254561 0.16634135964579 0.32409122051874 63.546 > 61 62 Cu 0.55690940254561 0.16634135964579 0.32409122051874 63.546 > 61 63 Cu 0.05690940254561 0.49967469297912 0.32409122051874 63.546 > 61 64 Cu 0.55690940254561 0.49967469297912 0.32409122051874 63.546 > 61 65 Cu 0.05690940254561 0.83300802631246 0.32409122051874 63.546 > 61 66 Cu 0.55690940254561 0.83300802631246 0.32409122051874 63.546 > 61 67 Cu 0.05690940254561 0.16634135964579 0.82409122051874 63.546 > 61 68 Cu 0.55690940254561 0.16634135964579 0.82409122051874 63.546 > 61 69 Cu 0.05690940254561 0.49967469297912 0.82409122051874 63.546 > 61 70 Cu 0.55690940254561 0.49967469297912 0.82409122051874 63.546 > 61 71 Cu 0.05690940254561 0.83300802631246 0.82409122051874 63.546 > 61 72 Cu 0.55690940254561 0.83300802631246 0.82409122051874 63.546 > 61 73 I 0.39807345450774 0.25000000000000 0.28957525805631 126.904 > 73 74 I 0.89807345450774 0.25000000000000 0.28957525805631 126.904 > 73 75 I 0.39807345450774 0.58333333333333 0.28957525805631 126.904 > 73 76 I 0.89807345450774 0.58333333333333 0.28957525805631 126.904 > 73 77 I 0.39807345450774 0.91666666666667 0.28957525805631 126.904 > 73 78 I 0.89807345450774 0.91666666666667 0.28957525805631 126.904 > 73 79 I 0.39807345450774 0.25000000000000 0.78957525805631 126.904 > 73 80 I 0.89807345450774 0.25000000000000 0.78957525805631 126.904 > 73 81 I 0.39807345450774 0.58333333333333 0.78957525805631 126.904 > 73 82 I 0.89807345450774 0.58333333333333 0.78957525805631 126.904 > 73 83 I 0.39807345450774 0.91666666666667 0.78957525805631 126.904 > 73 84 I 0.89807345450774 0.91666666666667 0.78957525805631 126.904 > 73 85 I 0.10192654549226 0.08333333333333 0.21042474194369 126.904 > 85 86 I 0.60192654549226 0.08333333333333 0.21042474194369 126.904 > 85 87 I 0.10192654549226 0.41666666666667 0.21042474194369 126.904 > 85 88 I 0.60192654549226 0.41666666666667 0.21042474194369 126.904 > 85 89 I 0.10192654549226 0.75000000000000 0.21042474194369 126.904 > 85 90 I 0.60192654549226 0.75000000000000 0.21042474194369 126.904 > 85 91 I 0.10192654549226 0.08333333333333 0.71042474194369 126.904 > 85 92 I 0.60192654549226 0.08333333333333 0.71042474194369 126.904 > 85 93 I 0.10192654549226 0.41666666666667 0.71042474194369 126.904 > 85 94 I 0.60192654549226 0.41666666666667 0.71042474194369 126.904 > 85 95 I 0.10192654549226 0.75000000000000 0.71042474194369 126.904 > 85 96 I 0.60192654549226 0.75000000000000 0.71042474194369 126.904 > 85 97 Cl 0.43317536799245 0.25000000000000 0.06258314104831 35.453 > 97 98 Cl 0.93317536799245 0.25000000000000 0.06258314104831 35.453 > 97 99 Cl 0.43317536799245 0.58333333333333 0.06258314104831 35.453 > 97 100 Cl 0.93317536799245 0.58333333333333 0.06258314104831 35.453 > 97 101 Cl 0.43317536799245 0.91666666666667 0.06258314104831 35.453 > 97 102 Cl 0.93317536799245 0.91666666666667 0.06258314104831 35.453 > 97 103 Cl 0.43317536799245 0.25000000000000 0.56258314104831 35.453 > 97 104 Cl 0.93317536799245 0.25000000000000 0.56258314104831 35.453 > 97 105 Cl 0.43317536799245 0.58333333333333 0.56258314104831 35.453 > 97 106 Cl 0.93317536799245 0.58333333333333 0.56258314104831 35.453 > 97 107 Cl 0.43317536799245 0.91666666666667 0.56258314104831 35.453 > 97 108 Cl 0.93317536799245 0.91666666666667 0.56258314104831 35.453 > 97 109 Cl 0.19152520494834 0.25000000000000 0.37742948545108 35.453 > 109 110 Cl 0.69152520494834 0.25000000000000 0.37742948545108 35.453 > 109 111 Cl 0.19152520494834 0.58333333333333 0.37742948545108 35.453 > 109 112 Cl 0.69152520494834 0.58333333333333 0.37742948545108 35.453 > 109 113 Cl 0.19152520494834 0.91666666666667 0.37742948545108 35.453 > 109 114 Cl 0.69152520494834 0.91666666666667 0.37742948545108 35.453 > 109 115 Cl 0.19152520494834 0.25000000000000 0.87742948545108 35.453 > 109 116 Cl 0.69152520494834 0.25000000000000 0.87742948545108 35.453 > 109 117 Cl 0.19152520494834 0.58333333333333 0.87742948545108 35.453 > 109 118 Cl 0.69152520494834 0.58333333333333 0.87742948545108 35.453 > 109 119 Cl 0.19152520494834 0.91666666666667 0.87742948545108 35.453 > 109 120 Cl 0.69152520494834 0.91666666666667 0.87742948545108 35.453 > 109 121 Cl 0.06682463200755 0.08333333333333 0.43741685895169 35.453 > 121 122 Cl 0.56682463200755 0.08333333333333 0.43741685895169 35.453 > 121 123 Cl 0.06682463200755 0.41666666666667 0.43741685895169 35.453 > 121 124 Cl 0.56682463200755 0.41666666666667 0.43741685895169 35.453 > 121 125 Cl 0.06682463200755 0.75000000000000 0.43741685895169 35.453 > 121 126 Cl 0.56682463200755 0.75000000000000 0.43741685895169 35.453 > 121 127 Cl 0.06682463200755 0.08333333333333 0.93741685895169 35.453 > 121 128 Cl 0.56682463200755 0.08333333333333 0.93741685895169 35.453 > 121 129 Cl 0.06682463200755 0.41666666666667 0.93741685895169 35.453 > 121 130 Cl 0.56682463200755 0.41666666666667 0.93741685895169 35.453 > 121 131 Cl 0.06682463200755 0.75000000000000 0.93741685895169 35.453 > 121 132 Cl 0.56682463200755 0.75000000000000 0.93741685895169 35.453 > 121 133 Cl 0.30847479505166 0.08333333333333 0.12257051454892 35.453 > 133 134 Cl 0.80847479505166 0.08333333333333 0.12257051454892 35.453 > 133 135 Cl 0.30847479505166 0.41666666666667 0.12257051454892 35.453 > 133 136 Cl 0.80847479505166 0.41666666666667 0.12257051454892 35.453 > 133 137 Cl 0.30847479505166 0.75000000000000 0.12257051454892 35.453 > 133 138 Cl 0.80847479505166 0.75000000000000 0.12257051454892 35.453 > 133 139 Cl 0.30847479505166 0.08333333333333 0.62257051454892 35.453 > 133 140 Cl 0.80847479505166 0.08333333333333 0.62257051454892 35.453 > 133 141 Cl 0.30847479505166 0.41666666666667 0.62257051454892 35.453 > 133 142 Cl 0.80847479505166 0.41666666666667 0.62257051454892 35.453 > 133 143 Cl 0.30847479505166 0.75000000000000 0.62257051454892 35.453 > 133 144 Cl 0.80847479505166 0.75000000000000 0.62257051454892 35.453 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8764476 0.0000000 -0.0199315 0.0000000 4.1596424 0.0000000 -0.0199316 0.0000000 3.8087421 -------------------------- Born effective charges -------------------------- 1 Cs 1.4965654 0.0000000 0.0036725 0.0000000 1.3747787 0.0000000 0.0122239 0.0000000 1.5359594 2 Cs 1.4965654 0.0000000 0.0036725 0.0000000 1.3747787 0.0000000 0.0122239 0.0000000 1.5359594 3 Cu 0.7468535 0.0704467 0.0151751 0.0126704 0.9757944 -0.0174652 0.0214138 -0.0474043 0.8179226 4 Cu 0.7468535 -0.0704467 0.0151751 -0.0126704 0.9757944 0.0174652 0.0214138 0.0474043 0.8179226 5 Cu 0.7468535 -0.0704467 0.0151751 -0.0126704 0.9757944 0.0174652 0.0214138 0.0474043 0.8179226 6 Cu 0.7468535 0.0704467 0.0151751 0.0126704 0.9757944 -0.0174652 0.0214138 -0.0474043 0.8179226 7 I -0.7732641 0.0000000 0.1020968 0.0000000 -0.7497201 0.0000000 0.1299036 0.0000000 -0.6538767 8 I -0.7732641 0.0000000 0.1020968 0.0000000 -0.7497201 0.0000000 0.1299036 0.0000000 -0.6538767 9 Cl -0.8579841 0.0000000 0.1451542 0.0000000 -1.2547938 0.0000000 0.1389480 0.0000000 -1.5211134 10 Cl -1.3590243 0.0000000 -0.2812736 0.0000000 -1.3218537 0.0000000 -0.3239032 0.0000000 -0.9968144 11 Cl -0.8579841 0.0000000 0.1451542 0.0000000 -1.2547938 0.0000000 0.1389480 0.0000000 -1.5211134 12 Cl -1.3590243 0.0000000 -0.2812736 0.0000000 -1.3218537 0.0000000 -0.3239032 0.0000000 -0.9968144 ---------------------------------------------------------------------------- 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 109, 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xz) 0.00000002 (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 19:51:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:51:26]------------------------- 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: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.485152710742924 0.000000000000000 0.000000000000000 b 0.000000000000000 5.397241840000000 0.000000000000000 c -2.989869507188285 0.000000000000000 8.071905465857233 Atomic positions (fractional): 1 Cs 0.67204887714095 0.25000000000000 0.86580994035907 132.905 2 Cs 0.32795112285905 0.75000000000000 0.13419005964093 132.905 3 Cu 0.88618119490877 0.50097592106263 0.35181755896251 63.546 4 Cu 0.88618119490877 0.99902407893737 0.35181755896251 63.546 5 Cu 0.11381880509123 0.00097592106262 0.64818244103749 63.546 6 Cu 0.11381880509123 0.49902407893737 0.64818244103749 63.546 7 I 0.79614690901547 0.75000000000000 0.57915051611262 126.904 8 I 0.20385309098453 0.25000000000000 0.42084948388738 126.904 9 Cl 0.86635073598490 0.75000000000000 0.12516628209661 35.453 10 Cl 0.38305040989667 0.75000000000000 0.75485897090216 35.453 11 Cl 0.13364926401510 0.25000000000000 0.87483371790339 35.453 12 Cl 0.61694959010333 0.25000000000000 0.24514102909784 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.970305421485849 0.000000000000000 0.000000000000000 b 0.000000000000000 16.191725520000002 0.000000000000000 c -5.979739014376570 0.000000000000000 16.143810931714466 Atomic positions (fractional): 1 Cs 0.33602443857048 0.08333333333333 0.43290497017953 132.905 > 1 2 Cs 0.83602443857048 0.08333333333333 0.43290497017953 132.905 > 1 3 Cs 0.33602443857048 0.41666666666667 0.43290497017953 132.905 > 1 4 Cs 0.83602443857048 0.41666666666667 0.43290497017953 132.905 > 1 5 Cs 0.33602443857048 0.75000000000000 0.43290497017953 132.905 > 1 6 Cs 0.83602443857048 0.75000000000000 0.43290497017953 132.905 > 1 7 Cs 0.33602443857048 0.08333333333333 0.93290497017953 132.905 > 1 8 Cs 0.83602443857048 0.08333333333333 0.93290497017953 132.905 > 1 9 Cs 0.33602443857048 0.41666666666667 0.93290497017953 132.905 > 1 10 Cs 0.83602443857048 0.41666666666667 0.93290497017953 132.905 > 1 11 Cs 0.33602443857048 0.75000000000000 0.93290497017953 132.905 > 1 12 Cs 0.83602443857048 0.75000000000000 0.93290497017953 132.905 > 1 13 Cs 0.16397556142952 0.25000000000000 0.06709502982047 132.905 > 13 14 Cs 0.66397556142952 0.25000000000000 0.06709502982047 132.905 > 13 15 Cs 0.16397556142952 0.58333333333333 0.06709502982047 132.905 > 13 16 Cs 0.66397556142952 0.58333333333333 0.06709502982047 132.905 > 13 17 Cs 0.16397556142952 0.91666666666667 0.06709502982047 132.905 > 13 18 Cs 0.66397556142952 0.91666666666667 0.06709502982047 132.905 > 13 19 Cs 0.16397556142952 0.25000000000000 0.56709502982047 132.905 > 13 20 Cs 0.66397556142952 0.25000000000000 0.56709502982047 132.905 > 13 21 Cs 0.16397556142952 0.58333333333333 0.56709502982047 132.905 > 13 22 Cs 0.66397556142952 0.58333333333333 0.56709502982047 132.905 > 13 23 Cs 0.16397556142952 0.91666666666667 0.56709502982047 132.905 > 13 24 Cs 0.66397556142952 0.91666666666667 0.56709502982047 132.905 > 13 25 Cu 0.44309059745439 0.16699197368754 0.17590877948126 63.546 > 25 26 Cu 0.94309059745439 0.16699197368754 0.17590877948126 63.546 > 25 27 Cu 0.44309059745439 0.50032530702087 0.17590877948126 63.546 > 25 28 Cu 0.94309059745439 0.50032530702087 0.17590877948126 63.546 > 25 29 Cu 0.44309059745439 0.83365864035421 0.17590877948126 63.546 > 25 30 Cu 0.94309059745439 0.83365864035421 0.17590877948126 63.546 > 25 31 Cu 0.44309059745439 0.16699197368754 0.67590877948126 63.546 > 25 32 Cu 0.94309059745439 0.16699197368754 0.67590877948126 63.546 > 25 33 Cu 0.44309059745439 0.50032530702087 0.67590877948126 63.546 > 25 34 Cu 0.94309059745439 0.50032530702087 0.67590877948126 63.546 > 25 35 Cu 0.44309059745439 0.83365864035421 0.67590877948126 63.546 > 25 36 Cu 0.94309059745439 0.83365864035421 0.67590877948126 63.546 > 25 37 Cu 0.44309059745439 0.33300802631246 0.17590877948126 63.546 > 37 38 Cu 0.94309059745439 0.33300802631246 0.17590877948126 63.546 > 37 39 Cu 0.44309059745439 0.66634135964579 0.17590877948126 63.546 > 37 40 Cu 0.94309059745439 0.66634135964579 0.17590877948126 63.546 > 37 41 Cu 0.44309059745439 0.99967469297913 0.17590877948126 63.546 > 37 42 Cu 0.94309059745439 0.99967469297913 0.17590877948126 63.546 > 37 43 Cu 0.44309059745439 0.33300802631246 0.67590877948126 63.546 > 37 44 Cu 0.94309059745439 0.33300802631246 0.67590877948126 63.546 > 37 45 Cu 0.44309059745439 0.66634135964579 0.67590877948126 63.546 > 37 46 Cu 0.94309059745439 0.66634135964579 0.67590877948126 63.546 > 37 47 Cu 0.44309059745439 0.99967469297913 0.67590877948126 63.546 > 37 48 Cu 0.94309059745439 0.99967469297913 0.67590877948126 63.546 > 37 49 Cu 0.05690940254561 0.00032530702087 0.32409122051874 63.546 > 49 50 Cu 0.55690940254561 0.00032530702087 0.32409122051874 63.546 > 49 51 Cu 0.05690940254561 0.33365864035421 0.32409122051874 63.546 > 49 52 Cu 0.55690940254561 0.33365864035421 0.32409122051874 63.546 > 49 53 Cu 0.05690940254561 0.66699197368754 0.32409122051874 63.546 > 49 54 Cu 0.55690940254561 0.66699197368754 0.32409122051874 63.546 > 49 55 Cu 0.05690940254561 0.00032530702087 0.82409122051874 63.546 > 49 56 Cu 0.55690940254561 0.00032530702087 0.82409122051874 63.546 > 49 57 Cu 0.05690940254561 0.33365864035421 0.82409122051874 63.546 > 49 58 Cu 0.55690940254561 0.33365864035421 0.82409122051874 63.546 > 49 59 Cu 0.05690940254561 0.66699197368754 0.82409122051874 63.546 > 49 60 Cu 0.55690940254561 0.66699197368754 0.82409122051874 63.546 > 49 61 Cu 0.05690940254561 0.16634135964579 0.32409122051874 63.546 > 61 62 Cu 0.55690940254561 0.16634135964579 0.32409122051874 63.546 > 61 63 Cu 0.05690940254561 0.49967469297912 0.32409122051874 63.546 > 61 64 Cu 0.55690940254561 0.49967469297912 0.32409122051874 63.546 > 61 65 Cu 0.05690940254561 0.83300802631246 0.32409122051874 63.546 > 61 66 Cu 0.55690940254561 0.83300802631246 0.32409122051874 63.546 > 61 67 Cu 0.05690940254561 0.16634135964579 0.82409122051874 63.546 > 61 68 Cu 0.55690940254561 0.16634135964579 0.82409122051874 63.546 > 61 69 Cu 0.05690940254561 0.49967469297912 0.82409122051874 63.546 > 61 70 Cu 0.55690940254561 0.49967469297912 0.82409122051874 63.546 > 61 71 Cu 0.05690940254561 0.83300802631246 0.82409122051874 63.546 > 61 72 Cu 0.55690940254561 0.83300802631246 0.82409122051874 63.546 > 61 73 I 0.39807345450774 0.25000000000000 0.28957525805631 126.904 > 73 74 I 0.89807345450774 0.25000000000000 0.28957525805631 126.904 > 73 75 I 0.39807345450774 0.58333333333333 0.28957525805631 126.904 > 73 76 I 0.89807345450774 0.58333333333333 0.28957525805631 126.904 > 73 77 I 0.39807345450774 0.91666666666667 0.28957525805631 126.904 > 73 78 I 0.89807345450774 0.91666666666667 0.28957525805631 126.904 > 73 79 I 0.39807345450774 0.25000000000000 0.78957525805631 126.904 > 73 80 I 0.89807345450774 0.25000000000000 0.78957525805631 126.904 > 73 81 I 0.39807345450774 0.58333333333333 0.78957525805631 126.904 > 73 82 I 0.89807345450774 0.58333333333333 0.78957525805631 126.904 > 73 83 I 0.39807345450774 0.91666666666667 0.78957525805631 126.904 > 73 84 I 0.89807345450774 0.91666666666667 0.78957525805631 126.904 > 73 85 I 0.10192654549226 0.08333333333333 0.21042474194369 126.904 > 85 86 I 0.60192654549226 0.08333333333333 0.21042474194369 126.904 > 85 87 I 0.10192654549226 0.41666666666667 0.21042474194369 126.904 > 85 88 I 0.60192654549226 0.41666666666667 0.21042474194369 126.904 > 85 89 I 0.10192654549226 0.75000000000000 0.21042474194369 126.904 > 85 90 I 0.60192654549226 0.75000000000000 0.21042474194369 126.904 > 85 91 I 0.10192654549226 0.08333333333333 0.71042474194369 126.904 > 85 92 I 0.60192654549226 0.08333333333333 0.71042474194369 126.904 > 85 93 I 0.10192654549226 0.41666666666667 0.71042474194369 126.904 > 85 94 I 0.60192654549226 0.41666666666667 0.71042474194369 126.904 > 85 95 I 0.10192654549226 0.75000000000000 0.71042474194369 126.904 > 85 96 I 0.60192654549226 0.75000000000000 0.71042474194369 126.904 > 85 97 Cl 0.43317536799245 0.25000000000000 0.06258314104831 35.453 > 97 98 Cl 0.93317536799245 0.25000000000000 0.06258314104831 35.453 > 97 99 Cl 0.43317536799245 0.58333333333333 0.06258314104831 35.453 > 97 100 Cl 0.93317536799245 0.58333333333333 0.06258314104831 35.453 > 97 101 Cl 0.43317536799245 0.91666666666667 0.06258314104831 35.453 > 97 102 Cl 0.93317536799245 0.91666666666667 0.06258314104831 35.453 > 97 103 Cl 0.43317536799245 0.25000000000000 0.56258314104831 35.453 > 97 104 Cl 0.93317536799245 0.25000000000000 0.56258314104831 35.453 > 97 105 Cl 0.43317536799245 0.58333333333333 0.56258314104831 35.453 > 97 106 Cl 0.93317536799245 0.58333333333333 0.56258314104831 35.453 > 97 107 Cl 0.43317536799245 0.91666666666667 0.56258314104831 35.453 > 97 108 Cl 0.93317536799245 0.91666666666667 0.56258314104831 35.453 > 97 109 Cl 0.19152520494834 0.25000000000000 0.37742948545108 35.453 > 109 110 Cl 0.69152520494834 0.25000000000000 0.37742948545108 35.453 > 109 111 Cl 0.19152520494834 0.58333333333333 0.37742948545108 35.453 > 109 112 Cl 0.69152520494834 0.58333333333333 0.37742948545108 35.453 > 109 113 Cl 0.19152520494834 0.91666666666667 0.37742948545108 35.453 > 109 114 Cl 0.69152520494834 0.91666666666667 0.37742948545108 35.453 > 109 115 Cl 0.19152520494834 0.25000000000000 0.87742948545108 35.453 > 109 116 Cl 0.69152520494834 0.25000000000000 0.87742948545108 35.453 > 109 117 Cl 0.19152520494834 0.58333333333333 0.87742948545108 35.453 > 109 118 Cl 0.69152520494834 0.58333333333333 0.87742948545108 35.453 > 109 119 Cl 0.19152520494834 0.91666666666667 0.87742948545108 35.453 > 109 120 Cl 0.69152520494834 0.91666666666667 0.87742948545108 35.453 > 109 121 Cl 0.06682463200755 0.08333333333333 0.43741685895169 35.453 > 121 122 Cl 0.56682463200755 0.08333333333333 0.43741685895169 35.453 > 121 123 Cl 0.06682463200755 0.41666666666667 0.43741685895169 35.453 > 121 124 Cl 0.56682463200755 0.41666666666667 0.43741685895169 35.453 > 121 125 Cl 0.06682463200755 0.75000000000000 0.43741685895169 35.453 > 121 126 Cl 0.56682463200755 0.75000000000000 0.43741685895169 35.453 > 121 127 Cl 0.06682463200755 0.08333333333333 0.93741685895169 35.453 > 121 128 Cl 0.56682463200755 0.08333333333333 0.93741685895169 35.453 > 121 129 Cl 0.06682463200755 0.41666666666667 0.93741685895169 35.453 > 121 130 Cl 0.56682463200755 0.41666666666667 0.93741685895169 35.453 > 121 131 Cl 0.06682463200755 0.75000000000000 0.93741685895169 35.453 > 121 132 Cl 0.56682463200755 0.75000000000000 0.93741685895169 35.453 > 121 133 Cl 0.30847479505166 0.08333333333333 0.12257051454892 35.453 > 133 134 Cl 0.80847479505166 0.08333333333333 0.12257051454892 35.453 > 133 135 Cl 0.30847479505166 0.41666666666667 0.12257051454892 35.453 > 133 136 Cl 0.80847479505166 0.41666666666667 0.12257051454892 35.453 > 133 137 Cl 0.30847479505166 0.75000000000000 0.12257051454892 35.453 > 133 138 Cl 0.80847479505166 0.75000000000000 0.12257051454892 35.453 > 133 139 Cl 0.30847479505166 0.08333333333333 0.62257051454892 35.453 > 133 140 Cl 0.80847479505166 0.08333333333333 0.62257051454892 35.453 > 133 141 Cl 0.30847479505166 0.41666666666667 0.62257051454892 35.453 > 133 142 Cl 0.80847479505166 0.41666666666667 0.62257051454892 35.453 > 133 143 Cl 0.30847479505166 0.75000000000000 0.62257051454892 35.453 > 133 144 Cl 0.80847479505166 0.75000000000000 0.62257051454892 35.453 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8764476 0.0000000 -0.0199315 0.0000000 4.1596424 0.0000000 -0.0199316 0.0000000 3.8087421 -------------------------- Born effective charges -------------------------- 1 Cs 1.4965654 0.0000000 0.0036725 0.0000000 1.3747787 0.0000000 0.0122239 0.0000000 1.5359594 2 Cs 1.4965654 0.0000000 0.0036725 0.0000000 1.3747787 0.0000000 0.0122239 0.0000000 1.5359594 3 Cu 0.7468535 0.0704467 0.0151751 0.0126704 0.9757944 -0.0174652 0.0214138 -0.0474043 0.8179226 4 Cu 0.7468535 -0.0704467 0.0151751 -0.0126704 0.9757944 0.0174652 0.0214138 0.0474043 0.8179226 5 Cu 0.7468535 -0.0704467 0.0151751 -0.0126704 0.9757944 0.0174652 0.0214138 0.0474043 0.8179226 6 Cu 0.7468535 0.0704467 0.0151751 0.0126704 0.9757944 -0.0174652 0.0214138 -0.0474043 0.8179226 7 I -0.7732641 0.0000000 0.1020968 0.0000000 -0.7497201 0.0000000 0.1299036 0.0000000 -0.6538767 8 I -0.7732641 0.0000000 0.1020968 0.0000000 -0.7497201 0.0000000 0.1299036 0.0000000 -0.6538767 9 Cl -0.8579841 0.0000000 0.1451542 0.0000000 -1.2547938 0.0000000 0.1389480 0.0000000 -1.5211134 10 Cl -1.3590243 0.0000000 -0.2812736 0.0000000 -1.3218537 0.0000000 -0.3239032 0.0000000 -0.9968144 11 Cl -0.8579841 0.0000000 0.1451542 0.0000000 -1.2547938 0.0000000 0.1389480 0.0000000 -1.5211134 12 Cl -1.3590243 0.0000000 -0.2812736 0.0000000 -1.3218537 0.0000000 -0.3239032 0.0000000 -0.9968144 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 9 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: 0.60, Number of G-points: 303, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/110) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 6.852 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/110) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 11.262 0.000 -0.933) 11.301 0.308 ( 12.327 0.000 9.767) 15.728 0.479 ( 18.684 0.000 13.720) 23.181 0.975 ( 1.253 0.000 -0.860) 1.519 1.384 ( -5.841 0.000 -1.619) 6.061 1.433 ( -2.568 0.000 -0.346) 2.591 1.450 ( -2.968 0.000 -6.394) 7.049 1.527 ( -0.446 0.000 -0.714) 0.842 1.558 ( -3.100 0.000 2.767) 4.155 1.735 ( 2.175 0.000 2.646) 3.425 1.772 ( 0.978 0.000 4.276) 4.387 2.002 ( -0.780 0.000 -2.150) 2.287 2.082 ( -2.650 0.000 1.205) 2.911 2.203 ( -1.698 0.000 -0.729) 1.848 2.209 ( 0.932 0.000 1.248) 1.558 2.444 ( 0.650 0.000 0.338) 0.733 2.594 ( 0.152 0.000 -0.173) 0.230 2.646 ( 1.532 0.000 0.713) 1.690 2.705 ( 1.316 0.000 -0.349) 1.362 2.824 ( 0.400 0.000 0.519) 0.655 3.162 ( -0.662 0.000 -0.308) 0.730 3.184 ( 2.511 0.000 -9.034) 9.377 3.558 ( -3.502 0.000 2.302) 4.191 3.711 ( 1.438 0.000 3.718) 3.986 3.954 ( 0.156 0.000 0.328) 0.363 4.262 ( -0.068 0.000 -0.108) 0.128 4.721 ( -0.183 0.000 0.232) 0.296 4.763 ( -0.148 0.000 -0.022) 0.149 4.831 ( -0.068 0.000 -0.214) 0.224 4.867 ( 2.113 0.000 -5.574) 5.961 6.058 ( 0.224 0.000 0.200) 0.300 6.156 ( -0.053 0.000 -0.135) 0.145 6.742 ( 0.458 0.000 2.447) 2.490 6.879 ( 0.538 0.000 2.631) 2.685 7.295 ( -1.301 0.000 -0.891) 1.577 7.375 ( -3.148 0.000 6.138) 6.898 ======================= Grid point 2 (3/110) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 9.695 0.000 -0.350) 9.701 0.605 ( 11.672 0.000 9.003) 14.741 0.869 ( 11.379 0.000 9.709) 14.958 0.983 ( 0.679 0.000 -1.732) 1.861 1.216 ( -7.537 0.000 -1.675) 7.721 1.312 ( -6.464 0.000 -6.455) 9.135 1.414 ( -0.595 0.000 1.635) 1.740 1.524 ( -1.711 0.000 0.507) 1.785 1.535 ( 1.791 0.000 -0.464) 1.850 1.796 ( 1.430 0.000 4.542) 4.762 1.801 ( 0.059 0.000 0.502) 0.505 1.962 ( -1.087 0.000 -3.881) 4.030 2.024 ( -4.092 0.000 0.083) 4.093 2.162 ( -1.579 0.000 -0.600) 1.689 2.240 ( 1.066 0.000 1.423) 1.779 2.461 ( 0.756 0.000 0.417) 0.863 2.596 ( 0.222 0.000 -0.249) 0.333 2.676 ( 1.228 0.000 0.719) 1.423 2.742 ( 2.297 0.000 0.034) 2.297 2.829 ( -0.010 0.000 -0.620) 0.620 3.144 ( -0.863 0.000 -0.397) 0.950 3.161 ( -0.261 0.000 -3.229) 3.240 3.515 ( -1.976 0.000 0.983) 2.207 3.762 ( 2.054 0.000 0.651) 2.155 3.961 ( 0.158 0.000 0.399) 0.429 4.259 ( -0.094 0.000 -0.142) 0.170 4.719 ( -0.205 0.000 0.317) 0.378 4.759 ( -0.231 0.000 -0.051) 0.237 4.828 ( -0.092 0.000 -0.284) 0.298 4.868 ( 0.840 0.000 -2.106) 2.268 6.065 ( 0.282 0.000 0.262) 0.385 6.154 ( -0.073 0.000 -0.183) 0.197 6.765 ( -0.139 0.000 2.499) 2.503 6.932 ( 3.446 0.000 1.378) 3.711 7.247 ( -2.681 0.000 -1.653) 3.150 7.356 ( -1.747 0.000 2.004) 2.658 ======================= Grid point 3 (4/110) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 4.760 0.000 0.098) 4.761 0.876 ( 10.322 0.000 7.797) 12.936 0.942 ( -1.446 0.000 1.689) 2.223 0.979 ( -1.878 0.000 -3.653) 4.108 1.119 ( -8.610 0.000 -6.774) 10.955 1.204 ( 2.698 0.000 4.485) 5.234 1.410 ( -0.486 0.000 -0.496) 0.694 1.503 ( -0.568 0.000 -0.102) 0.577 1.612 ( 5.078 0.000 2.377) 5.607 1.773 ( -2.655 0.000 -1.989) 3.318 1.853 ( 1.014 0.000 5.197) 5.295 1.910 ( -1.018 0.000 -4.913) 5.017 1.941 ( -3.093 0.000 -0.398) 3.119 2.143 ( -0.331 0.000 -0.063) 0.337 2.263 ( 0.448 0.000 0.597) 0.746 2.475 ( 0.318 0.000 0.190) 0.371 2.598 ( 0.114 0.000 -0.125) 0.169 2.703 ( 0.881 0.000 0.518) 1.022 2.779 ( 1.168 0.000 0.250) 1.195 2.815 ( -0.565 0.000 -0.733) 0.925 3.128 ( -0.399 0.000 -0.181) 0.438 3.135 ( -0.582 0.000 -0.856) 1.035 3.497 ( -0.482 0.000 0.189) 0.517 3.793 ( 0.877 0.000 0.092) 0.882 3.965 ( 0.048 0.000 0.174) 0.181 4.257 ( -0.045 0.000 -0.066) 0.080 4.718 ( -0.083 0.000 0.152) 0.173 4.755 ( -0.121 0.000 -0.032) 0.125 4.825 ( -0.044 0.000 -0.133) 0.140 4.869 ( 0.246 0.000 -0.594) 0.643 6.070 ( 0.127 0.000 0.122) 0.177 6.151 ( -0.036 0.000 -0.088) 0.095 6.773 ( -0.180 0.000 0.858) 0.876 7.014 ( 3.211 0.000 1.485) 3.538 7.178 ( -2.706 0.000 -1.567) 3.127 7.342 ( -0.600 0.000 0.486) 0.772 ======================= Grid point 7 (5/110) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 13.598 0.000) 13.598 0.361 ( 0.000 17.257 0.000) 17.257 0.535 ( 0.000 24.634 0.000) 24.634 0.993 ( 0.000 2.830 0.000) 2.830 1.357 ( 0.000 -3.364 0.000) 3.364 1.448 ( 0.000 -2.184 0.000) 2.184 1.451 ( 0.000 -4.228 0.000) 4.228 1.572 ( 0.000 1.082 0.000) 1.082 1.610 ( 0.000 0.247 0.000) 0.247 1.621 ( 0.000 -3.818 0.000) 3.818 1.788 ( 0.000 4.537 0.000) 4.537 2.001 ( 0.000 -2.665 0.000) 2.665 2.068 ( 0.000 4.946 0.000) 4.946 2.196 ( 0.000 -2.018 0.000) 2.018 2.212 ( 0.000 0.058 0.000) 0.058 2.404 ( 0.000 -3.109 0.000) 3.109 2.554 ( 0.000 -3.039 0.000) 3.039 2.615 ( 0.000 -0.895 0.000) 0.895 2.703 ( 0.000 1.026 0.000) 1.026 2.826 ( 0.000 1.253 0.000) 1.253 3.026 ( 0.000 3.051 0.000) 3.051 3.498 ( 0.000 -5.580 0.000) 5.580 3.498 ( 0.000 -2.889 0.000) 2.889 3.694 ( 0.000 3.975 0.000) 3.975 3.917 ( 0.000 -3.275 0.000) 3.275 4.247 ( 0.000 -1.599 0.000) 1.599 4.759 ( 0.000 2.871 0.000) 2.871 4.768 ( 0.000 0.381 0.000) 0.381 4.823 ( 0.000 2.553 0.000) 2.553 5.435 ( 0.000 2.431 0.000) 2.431 6.043 ( 0.000 -2.965 0.000) 2.965 6.135 ( 0.000 -2.103 0.000) 2.103 6.740 ( 0.000 1.234 0.000) 1.234 6.856 ( 0.000 0.298 0.000) 0.298 7.022 ( 0.000 -0.822 0.000) 0.822 7.286 ( 0.000 -2.257 0.000) 2.257 ======================= Grid point 8 (6/110) ======================= q-point: ( 0.14 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 4.246 8.256 4.380) 10.265 0.376 ( 6.463 12.799 -2.418) 14.540 0.763 ( 11.924 17.283 9.845) 23.190 1.004 ( 1.207 2.780 -0.757) 3.124 1.349 ( -1.942 -3.037 -0.100) 3.607 1.401 ( -4.652 -2.184 -1.017) 5.239 1.440 ( -0.731 -1.859 -4.734) 5.138 1.517 ( -3.566 -0.611 -0.643) 3.675 1.545 ( -1.605 -1.204 1.828) 2.714 1.678 ( 1.245 -1.747 3.613) 4.202 1.846 ( 3.048 3.470 1.754) 4.940 1.976 ( -1.517 -2.970 -2.597) 4.227 2.059 ( -1.625 1.367 0.581) 2.202 2.189 ( -1.266 -0.910 -0.542) 1.650 2.223 ( 1.243 0.616 1.767) 2.247 2.416 ( 0.785 -2.946 0.909) 3.181 2.557 ( 0.114 -2.955 0.173) 2.962 2.628 ( 1.146 -1.443 -0.411) 1.888 2.718 ( 1.660 1.540 -0.045) 2.265 2.836 ( 0.472 1.256 0.533) 1.444 3.072 ( 3.675 0.820 -1.008) 3.898 3.398 ( -2.681 2.837 -6.214) 7.338 3.572 ( -1.381 -0.512 -0.118) 1.478 3.616 ( -2.158 -2.081 3.143) 4.344 3.920 ( 0.154 -3.321 0.249) 3.334 4.246 ( -0.020 -1.587 -0.205) 1.600 4.763 ( -0.321 0.585 0.002) 0.667 4.782 ( 1.049 3.112 1.693) 3.695 4.829 ( 0.638 1.917 -0.196) 2.030 5.160 ( -11.888 15.461 -7.399) 20.859 6.029 ( -0.239 -2.840 0.026) 2.850 6.137 ( -0.033 -1.995 -0.216) 2.007 6.755 ( 0.514 1.228 2.313) 2.669 6.877 ( 0.901 -0.106 1.886) 2.093 7.191 ( 5.005 -9.031 5.283) 11.598 7.280 ( 0.338 -2.504 -1.547) 2.962 ======================= Grid point 9 (7/110) ======================= q-point: ( 0.29 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 8.648 2.447 2.484) 9.325 0.530 ( 9.916 2.393 5.303) 11.497 0.995 ( 2.174 5.938 3.215) 7.094 1.019 ( 2.691 4.072 -0.134) 4.883 1.226 ( -7.452 0.381 -1.742) 7.662 1.329 ( -2.083 2.005 -3.054) 4.205 1.398 ( 0.212 -0.832 1.601) 1.816 1.487 ( 0.510 -1.996 -1.880) 2.789 1.546 ( -0.152 -0.970 1.827) 2.074 1.716 ( -0.353 -2.042 4.204) 4.687 1.892 ( -0.316 1.553 -0.002) 1.585 1.914 ( -0.813 -1.862 -3.668) 4.193 2.026 ( -2.002 0.254 0.606) 2.107 2.157 ( -1.361 -0.102 -0.614) 1.496 2.265 ( 1.468 1.813 1.846) 2.975 2.440 ( 0.897 -2.500 0.820) 2.780 2.559 ( 0.091 -2.616 0.027) 2.618 2.644 ( 0.728 -2.755 -0.111) 2.852 2.758 ( 2.133 1.850 0.272) 2.837 2.843 ( 0.048 1.503 -0.276) 1.529 3.119 ( 1.964 0.756 -0.948) 2.308 3.311 ( -2.674 8.034 -3.897) 9.322 3.495 ( -3.279 -0.908 0.865) 3.510 3.668 ( 2.555 -7.088 0.841) 7.581 3.925 ( 0.196 -3.348 0.334) 3.371 4.244 ( -0.072 -1.621 -0.194) 1.634 4.756 ( -0.318 0.201 -0.001) 0.376 4.810 ( 0.393 5.965 2.235) 6.382 4.843 ( 0.869 0.506 -0.141) 1.015 4.979 ( -4.245 10.927 -4.259) 12.472 6.031 ( 0.173 -3.186 0.289) 3.204 6.132 ( -0.166 -2.118 -0.277) 2.142 6.778 ( -0.094 1.259 2.391) 2.704 6.928 ( 3.313 -0.354 1.190) 3.538 7.213 ( -2.231 -3.439 -0.108) 4.101 7.295 ( 0.747 -4.487 0.328) 4.560 ======================= Grid point 10 (8/110) ======================= q-point: ( 0.43 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 4.002 4.634 0.145) 6.125 0.781 ( 9.308 -5.538 7.182) 12.996 0.978 ( -1.205 2.031 -0.625) 2.443 0.996 ( -2.075 1.631 -3.371) 4.281 1.064 ( -8.041 -1.531 -2.950) 8.701 1.350 ( 2.412 7.310 2.397) 8.062 1.412 ( -0.754 1.280 -0.353) 1.527 1.500 ( 0.887 -0.953 -0.379) 1.356 1.591 ( 4.350 -3.011 2.272) 5.758 1.704 ( -3.373 -0.938 0.351) 3.519 1.827 ( -1.932 -4.254 -1.627) 4.947 1.938 ( 1.797 2.612 0.741) 3.256 1.987 ( -2.017 2.111 -0.951) 3.070 2.137 ( -0.383 -0.045 -0.118) 0.404 2.295 ( 0.617 2.681 0.730) 2.846 2.457 ( 0.362 -2.248 0.294) 2.296 2.561 ( 0.104 -2.460 0.015) 2.462 2.654 ( 0.289 -4.025 0.123) 4.037 2.792 ( 0.979 1.639 0.137) 1.914 2.837 ( -0.255 1.991 -0.310) 2.031 3.139 ( 0.764 1.108 -0.446) 1.418 3.248 ( -1.661 8.990 -1.064) 9.204 3.464 ( -0.637 -2.747 0.170) 2.825 3.707 ( 1.011 -6.909 0.162) 6.984 3.930 ( 0.077 -3.331 0.149) 3.335 4.242 ( -0.039 -1.675 -0.080) 1.677 4.752 ( -0.118 -0.080 0.005) 0.142 4.827 ( 0.093 8.218 1.122) 8.294 4.861 ( 0.780 0.750 1.032) 1.495 4.902 ( -1.603 6.444 -2.738) 7.183 6.036 ( 0.102 -3.259 0.150) 3.264 6.128 ( -0.086 -2.307 -0.131) 2.312 6.786 ( -0.162 1.274 0.812) 1.519 7.005 ( 3.004 -0.834 1.367) 3.404 7.156 ( -2.417 -2.003 -1.206) 3.363 7.302 ( -0.024 -3.515 0.166) 3.519 ======================= Grid point 14 (9/110) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 13.835 0.000) 13.835 0.703 ( 0.000 15.730 0.000) 15.730 0.973 ( 0.000 16.177 0.000) 16.177 1.072 ( 0.000 4.926 0.000) 4.926 1.278 ( 0.000 -3.841 0.000) 3.841 1.358 ( 0.000 -4.083 0.000) 4.083 1.401 ( 0.000 -2.030 0.000) 2.030 1.545 ( 0.000 -3.434 0.000) 3.434 1.590 ( 0.000 -0.154 0.000) 0.154 1.630 ( 0.000 3.080 0.000) 3.080 1.870 ( 0.000 3.072 0.000) 3.072 1.915 ( 0.000 -5.547 0.000) 5.547 2.128 ( 0.000 -4.270 0.000) 4.270 2.172 ( 0.000 4.315 0.000) 4.315 2.218 ( 0.000 0.247 0.000) 0.247 2.324 ( 0.000 -4.032 0.000) 4.032 2.488 ( 0.000 -3.196 0.000) 3.196 2.581 ( 0.000 -2.374 0.000) 2.374 2.750 ( 0.000 3.621 0.000) 3.621 2.880 ( 0.000 4.225 0.000) 4.225 3.091 ( 0.000 2.893 0.000) 2.893 3.380 ( 0.000 -5.640 0.000) 5.640 3.422 ( 0.000 -4.282 0.000) 4.282 3.768 ( 0.000 2.396 0.000) 2.396 3.824 ( 0.000 -4.776 0.000) 4.776 4.195 ( 0.000 -3.350 0.000) 3.350 4.780 ( 0.000 0.725 0.000) 0.725 4.802 ( 0.000 1.283 0.000) 1.283 4.934 ( 0.000 7.785 0.000) 7.785 5.500 ( 0.000 3.506 0.000) 3.506 5.956 ( 0.000 -5.254 0.000) 5.254 6.073 ( 0.000 -3.812 0.000) 3.812 6.773 ( 0.000 1.867 0.000) 1.867 6.864 ( 0.000 0.485 0.000) 0.485 7.002 ( 0.000 -1.015 0.000) 1.015 7.222 ( 0.000 -3.771 0.000) 3.771 ======================= Grid point 15 (10/110) ======================= q-point: ( 0.14 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -2.491 13.490 1.173) 13.769 0.674 ( 2.043 15.253 -4.636) 16.072 1.057 ( 3.548 8.706 4.409) 10.384 1.081 ( 0.840 4.891 -0.522) 4.990 1.290 ( 1.219 -1.977 1.907) 3.005 1.354 ( -3.605 -2.265 -1.109) 4.399 1.379 ( 0.869 -3.244 -1.405) 3.640 1.483 ( -3.559 -2.558 -2.523) 5.056 1.540 ( -3.579 0.228 1.408) 3.853 1.682 ( 1.935 3.051 4.800) 6.007 1.886 ( -1.940 -5.372 -2.774) 6.349 1.906 ( 2.634 2.004 0.140) 3.312 2.083 ( -2.322 -0.928 -2.105) 3.269 2.193 ( -0.394 1.902 0.166) 1.950 2.229 ( 1.605 -0.078 2.355) 2.851 2.340 ( 1.063 -3.797 1.042) 4.078 2.491 ( 0.291 -3.263 0.425) 3.303 2.585 ( 0.430 -2.688 -0.832) 2.847 2.775 ( 2.076 3.952 0.581) 4.501 2.889 ( 0.641 4.144 0.180) 4.197 3.114 ( 2.366 2.342 -0.958) 3.464 3.357 ( -0.240 -4.205 -2.380) 4.837 3.464 ( 2.295 -5.711 2.006) 6.473 3.708 ( -5.383 5.297 -1.363) 7.674 3.822 ( -0.001 -5.945 0.135) 5.947 4.194 ( -0.007 -3.397 -0.346) 3.415 4.774 ( -0.438 0.660 -0.258) 0.833 4.815 ( 1.001 0.719 0.629) 1.384 4.943 ( 0.449 8.058 1.271) 8.170 5.391 ( -7.791 8.110 -3.955) 11.921 5.943 ( -0.683 -5.296 0.028) 5.340 6.073 ( -0.072 -4.035 -0.343) 4.050 6.789 ( 0.659 1.897 2.090) 2.898 6.877 ( 0.961 0.151 0.844) 1.288 7.063 ( 4.011 -3.924 1.765) 5.883 7.217 ( 0.035 -3.635 -1.479) 3.925 ======================= Grid point 16 (11/110) ======================= q-point: ( 0.29 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 2.148 6.756 2.841) 7.637 0.725 ( 4.621 11.645 -1.386) 12.605 1.069 ( -1.671 2.104 -1.793) 3.230 1.098 ( -0.636 2.963 -0.878) 3.155 1.213 ( -8.210 -1.073 -1.694) 8.451 1.367 ( 3.422 -0.973 4.598) 5.813 1.386 ( 0.648 -0.135 -2.161) 2.260 1.434 ( 0.270 -3.610 -0.007) 3.620 1.513 ( -1.208 -0.978 2.128) 2.635 1.749 ( 1.309 4.514 4.308) 6.375 1.814 ( -2.642 -3.448 -3.579) 5.628 1.945 ( 1.614 0.491 -1.270) 2.112 2.031 ( -1.920 -0.145 -0.207) 1.937 2.173 ( -1.074 1.683 -0.424) 2.041 2.291 ( 2.451 0.260 2.314) 3.381 2.368 ( 0.984 -3.798 0.786) 4.002 2.504 ( 0.504 -2.747 0.827) 2.913 2.582 ( -0.059 -3.064 -1.049) 3.239 2.821 ( 1.964 4.216 0.757) 4.712 2.900 ( 0.419 4.244 -0.176) 4.268 3.150 ( 1.951 1.742 -1.276) 2.910 3.349 ( 0.833 -3.082 -1.518) 3.535 3.519 ( 2.103 -6.286 1.053) 6.712 3.582 ( -5.810 7.398 -1.276) 9.492 3.826 ( 0.186 -6.239 0.258) 6.247 4.190 ( -0.131 -3.525 -0.368) 3.547 4.762 ( -0.498 0.482 -0.277) 0.746 4.839 ( 0.887 -0.101 0.528) 1.037 4.970 ( 1.032 8.764 2.396) 9.144 5.220 ( -6.287 11.067 -4.220) 13.409 5.939 ( -0.052 -5.579 0.437) 5.596 6.065 ( -0.419 -4.439 -0.542) 4.492 6.814 ( 0.047 2.080 2.272) 3.080 6.918 ( 2.776 -0.546 0.761) 2.930 7.121 ( 0.346 -4.557 1.157) 4.714 7.210 ( 0.768 -3.853 -1.871) 4.351 ======================= Grid point 17 (12/110) ======================= q-point: ( 0.43 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 3.221 -1.920 2.342) 4.421 0.810 ( 3.899 7.718 1.040) 8.709 0.990 ( -4.004 0.087 -3.062) 5.041 1.056 ( -1.938 3.313 -1.285) 4.048 1.079 ( -3.145 2.966 -0.699) 4.379 1.404 ( 1.172 -0.292 0.723) 1.408 1.444 ( 0.708 -4.191 3.772) 5.682 1.447 ( 1.325 -1.796 -2.570) 3.403 1.509 ( -0.511 -2.292 1.396) 2.732 1.734 ( -1.559 -4.589 -1.908) 5.208 1.806 ( 0.696 8.968 1.636) 9.143 1.951 ( 0.243 -0.851 -0.928) 1.282 2.011 ( -0.483 0.168 0.267) 0.577 2.155 ( -0.446 1.644 -0.139) 1.709 2.340 ( 1.131 0.636 0.951) 1.609 2.384 ( 0.359 -4.013 0.188) 4.034 2.518 ( 0.294 -1.999 0.482) 2.077 2.572 ( -0.234 -3.369 -0.481) 3.411 2.852 ( 0.735 4.149 0.325) 4.226 2.902 ( 0.051 4.548 -0.185) 4.552 3.168 ( 0.681 1.491 -0.625) 1.755 3.358 ( 0.554 -2.408 -0.476) 2.517 3.489 ( -2.420 8.769 -0.504) 9.110 3.558 ( 0.862 -7.069 0.342) 7.130 3.830 ( 0.091 -6.290 0.120) 6.292 4.186 ( -0.085 -3.655 -0.153) 3.659 4.754 ( -0.209 0.322 -0.112) 0.400 4.853 ( 0.302 -0.456 0.172) 0.574 5.018 ( 1.993 9.572 3.191) 10.285 5.098 ( -3.657 10.808 -3.742) 12.008 5.943 ( 0.066 -5.583 0.263) 5.590 6.054 ( -0.236 -4.872 -0.280) 4.886 6.823 ( -0.112 2.186 0.753) 2.315 6.981 ( 2.326 -1.508 1.063) 2.969 7.104 ( -1.413 -2.804 -0.571) 3.192 7.217 ( 0.485 -4.333 -0.489) 4.387 ======================= Grid point 21 (13/110) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 12.917 0.000) 12.917 0.995 ( 0.000 12.197 0.000) 12.197 1.141 ( 0.000 3.752 0.000) 3.752 1.190 ( 0.000 3.033 0.000) 3.033 1.219 ( 0.000 -1.433 0.000) 1.433 1.304 ( 0.000 -0.864 0.000) 0.864 1.360 ( 0.000 -2.484 0.000) 2.484 1.490 ( 0.000 -1.593 0.000) 1.593 1.572 ( 0.000 -1.673 0.000) 1.673 1.717 ( 0.000 -1.488 0.000) 1.488 1.827 ( 0.000 3.744 0.000) 3.744 1.907 ( 0.000 0.635 0.000) 0.635 2.031 ( 0.000 -4.733 0.000) 4.733 2.218 ( 0.000 -0.219 0.000) 0.219 2.219 ( 0.000 -0.068 0.000) 0.068 2.262 ( 0.000 -1.701 0.000) 1.701 2.432 ( 0.000 -1.929 0.000) 1.929 2.522 ( 0.000 -3.277 0.000) 3.277 2.849 ( 0.000 5.760 0.000) 5.760 2.995 ( 0.000 6.233 0.000) 6.233 3.138 ( 0.000 1.689 0.000) 1.689 3.276 ( 0.000 -4.287 0.000) 4.287 3.334 ( 0.000 -3.699 0.000) 3.699 3.662 ( 0.000 -8.231 0.000) 8.231 3.858 ( 0.000 3.780 0.000) 3.780 4.115 ( 0.000 -4.272 0.000) 4.272 4.797 ( 0.000 0.877 0.000) 0.877 4.820 ( 0.000 0.520 0.000) 0.520 5.119 ( 0.000 9.816 0.000) 9.816 5.559 ( 0.000 1.336 0.000) 1.336 5.844 ( 0.000 -4.756 0.000) 4.756 5.984 ( 0.000 -4.707 0.000) 4.707 6.812 ( 0.000 1.868 0.000) 1.868 6.873 ( 0.000 0.291 0.000) 0.291 6.988 ( 0.000 -0.180 0.000) 0.180 7.139 ( 0.000 -4.169 0.000) 4.169 ======================= Grid point 22 (14/110) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -3.228 12.515 0.106) 12.925 0.972 ( 0.217 12.932 -4.104) 13.569 1.146 ( -0.490 1.693 -3.259) 3.705 1.155 ( -0.929 2.630 2.322) 3.629 1.263 ( 1.146 -1.658 3.799) 4.300 1.314 ( -1.994 -1.651 -1.585) 3.035 1.325 ( -0.660 -2.018 0.572) 2.199 1.433 ( -3.939 -1.867 -1.759) 4.701 1.527 ( -3.555 -1.454 2.055) 4.356 1.723 ( -0.529 -5.769 -0.770) 5.844 1.859 ( 2.718 8.337 2.242) 9.051 1.925 ( 1.476 -0.007 -1.065) 1.820 2.031 ( 0.142 -3.335 -1.407) 3.622 2.212 ( 0.555 -1.023 0.725) 1.371 2.239 ( 0.123 1.087 0.956) 1.453 2.277 ( 1.073 -2.172 0.889) 2.581 2.432 ( 0.468 -2.114 -0.197) 2.174 2.522 ( 0.510 -3.259 -1.206) 3.512 2.877 ( 2.118 5.766 1.119) 6.244 3.003 ( 0.613 6.330 0.188) 6.362 3.154 ( 1.767 1.563 -0.652) 2.448 3.270 ( 0.349 -3.771 -1.469) 4.062 3.356 ( 1.225 -4.498 1.668) 4.951 3.664 ( 0.098 -8.210 0.166) 8.213 3.822 ( -3.113 4.806 -1.030) 5.818 4.112 ( -0.230 -4.446 -0.295) 4.462 4.790 ( -0.478 0.904 -0.298) 1.066 4.825 ( 0.351 0.194 0.310) 0.507 5.131 ( 0.701 9.863 1.411) 9.988 5.518 ( -3.418 4.001 -1.954) 5.613 5.825 ( -1.294 -5.404 -0.053) 5.557 5.977 ( -0.559 -5.191 -0.709) 5.269 6.828 ( 0.829 1.813 1.856) 2.724 6.882 ( 0.589 0.218 0.690) 0.933 7.011 ( 2.159 -1.309 -0.238) 2.536 7.137 ( 0.289 -3.976 -1.320) 4.199 ======================= Grid point 23 (15/110) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -4.858 9.815 -0.670) 10.971 0.969 ( 1.720 11.269 -2.660) 11.706 1.088 ( -3.701 0.762 -0.464) 3.807 1.166 ( 0.651 3.084 -1.143) 3.353 1.196 ( -5.851 -0.689 -1.352) 6.044 1.294 ( -0.277 -4.599 2.057) 5.046 1.359 ( 1.877 -2.644 -0.491) 3.280 1.374 ( -0.941 -1.909 0.766) 2.262 1.502 ( -1.170 -0.255 2.952) 3.186 1.682 ( -2.038 -6.020 -2.062) 6.682 1.924 ( 1.231 3.144 0.750) 3.459 1.946 ( 2.145 4.572 0.041) 5.050 2.013 ( -0.928 -1.652 -0.708) 2.023 2.213 ( -0.919 1.866 -0.370) 2.113 2.265 ( 1.675 -2.755 1.726) 3.657 2.303 ( 0.859 -2.295 0.472) 2.495 2.453 ( 1.376 -1.775 0.721) 2.359 2.526 ( 0.739 -2.365 -1.314) 2.805 2.926 ( 1.838 5.755 1.172) 6.154 3.014 ( 0.478 6.356 -0.066) 6.375 3.184 ( 1.659 1.679 -0.967) 2.551 3.276 ( 1.142 -3.317 -0.895) 3.621 3.393 ( 1.421 -5.493 1.315) 5.824 3.667 ( 0.005 -7.704 0.176) 7.706 3.745 ( -3.502 6.424 -1.187) 7.412 4.103 ( -0.375 -4.787 -0.349) 4.815 4.777 ( -0.574 0.944 -0.345) 1.157 4.834 ( 0.322 -0.427 0.329) 0.628 5.166 ( 1.489 10.006 2.547) 10.432 5.417 ( -4.629 7.936 -3.344) 9.777 5.811 ( -0.358 -6.428 0.673) 6.473 5.954 ( -1.036 -6.182 -1.123) 6.368 6.858 ( 0.286 2.058 2.485) 3.239 6.908 ( 1.812 -0.409 0.458) 1.913 7.047 ( 1.270 -2.485 -0.109) 2.793 7.132 ( 0.589 -3.637 -1.957) 4.172 ======================= Grid point 24 (16/110) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -2.396 3.862 -0.306) 4.555 0.984 ( 1.004 6.249 -1.248) 6.451 1.015 ( -2.863 3.871 0.797) 4.880 1.118 ( -1.420 2.768 -1.240) 3.349 1.162 ( 0.010 4.265 -1.093) 4.403 1.299 ( -0.123 -6.542 1.006) 6.620 1.370 ( 0.368 -3.258 -0.157) 3.282 1.392 ( 0.584 -3.483 0.625) 3.587 1.510 ( -0.093 0.929 1.601) 1.853 1.637 ( -1.097 -4.926 -1.138) 5.174 1.927 ( 0.101 -0.840 -0.975) 1.291 1.987 ( 0.802 6.669 1.238) 6.831 1.997 ( -0.291 -0.748 -0.307) 0.859 2.193 ( -0.594 1.804 -0.149) 1.905 2.300 ( 0.778 -4.012 0.709) 4.148 2.315 ( 0.270 -2.554 -0.056) 2.569 2.482 ( 0.781 -1.084 0.622) 1.474 2.529 ( 0.287 -1.089 -0.614) 1.283 2.956 ( 0.600 5.670 0.471) 5.721 3.020 ( 0.154 6.340 -0.120) 6.343 3.200 ( 0.598 1.889 -0.466) 2.035 3.291 ( 0.608 -2.984 -0.226) 3.053 3.421 ( 0.657 -6.022 0.447) 6.074 3.661 ( -0.554 -1.693 -0.106) 1.785 3.695 ( -0.902 1.942 -0.316) 2.165 4.095 ( -0.189 -5.027 -0.152) 5.033 4.767 ( -0.249 0.958 -0.146) 1.001 4.840 ( 0.108 -0.841 0.129) 0.858 5.224 ( 2.463 10.172 3.271) 10.965 5.311 ( -3.702 9.607 -3.611) 10.911 5.815 ( 0.100 -6.513 0.531) 6.535 5.929 ( -0.591 -7.161 -0.656) 7.216 6.871 ( -0.054 2.311 0.825) 2.455 6.948 ( 1.373 -1.456 0.782) 2.149 7.052 ( -0.210 -1.995 -0.467) 2.059 7.133 ( 0.451 -3.654 -0.834) 3.775 ======================= Grid point 28 (17/110) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 7.957 0.000) 7.957 1.163 ( 0.000 -2.158 0.000) 2.158 1.183 ( 0.000 6.214 0.000) 6.214 1.218 ( 0.000 1.108 0.000) 1.108 1.223 ( 0.000 0.865 0.000) 0.865 1.290 ( 0.000 -4.265 0.000) 4.265 1.345 ( 0.000 5.517 0.000) 5.517 1.492 ( 0.000 -6.706 0.000) 6.706 1.498 ( 0.000 2.608 0.000) 2.608 1.589 ( 0.000 -6.082 0.000) 6.082 1.912 ( 0.000 0.353 0.000) 0.353 1.939 ( 0.000 -2.168 0.000) 2.168 2.028 ( 0.000 8.921 0.000) 8.921 2.173 ( 0.000 -4.425 0.000) 4.425 2.220 ( 0.000 0.245 0.000) 0.245 2.233 ( 0.000 -1.143 0.000) 1.143 2.417 ( 0.000 0.577 0.000) 0.577 2.455 ( 0.000 -2.890 0.000) 2.890 2.975 ( 0.000 6.079 0.000) 6.079 3.067 ( 0.000 -1.308 0.000) 1.308 3.166 ( 0.000 1.523 0.000) 1.523 3.206 ( 0.000 -2.492 0.000) 2.492 3.326 ( 0.000 4.502 0.000) 4.502 3.481 ( 0.000 -8.940 0.000) 8.940 3.939 ( 0.000 4.058 0.000) 4.058 4.026 ( 0.000 -4.335 0.000) 4.335 4.813 ( 0.000 0.704 0.000) 0.704 4.823 ( 0.000 -0.183 0.000) 0.183 5.325 ( 0.000 9.841 0.000) 9.841 5.504 ( 0.000 -6.747 0.000) 6.747 5.813 ( 0.000 1.962 0.000) 1.962 5.887 ( 0.000 -4.505 0.000) 4.505 6.847 ( 0.000 1.463 0.000) 1.463 6.870 ( 0.000 -0.661 0.000) 0.661 7.003 ( 0.000 1.774 0.000) 1.774 7.058 ( 0.000 -3.454 0.000) 3.454 ======================= Grid point 29 (18/110) ======================= q-point: ( 0.14 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -3.153 8.681 -0.922) 9.282 1.159 ( -1.128 0.417 0.709) 1.395 1.174 ( 1.823 1.649 -6.018) 6.500 1.184 ( -4.277 1.200 1.693) 4.754 1.237 ( 0.011 0.994 2.217) 2.430 1.269 ( -2.437 -2.311 1.099) 3.533 1.326 ( -0.711 2.681 -2.026) 3.434 1.404 ( -4.372 -2.279 -2.687) 5.615 1.499 ( -1.896 0.238 3.232) 3.755 1.579 ( -1.173 -6.563 1.051) 6.749 1.926 ( 1.240 0.670 -1.408) 1.992 1.963 ( 1.592 -2.851 -1.191) 3.475 2.049 ( 1.654 8.109 1.247) 8.369 2.170 ( 0.361 -3.593 0.334) 3.627 2.243 ( 0.487 -0.193 1.150) 1.264 2.249 ( 1.243 -0.722 0.917) 1.705 2.417 ( 0.807 0.725 -1.020) 1.489 2.457 ( 0.963 -2.870 -1.339) 3.310 3.001 ( 1.935 5.883 1.108) 6.291 3.085 ( 1.290 -0.582 0.545) 1.517 3.177 ( 1.340 0.985 -0.205) 1.676 3.211 ( 0.669 -2.118 -0.310) 2.243 3.330 ( 0.209 3.998 0.350) 4.019 3.482 ( 0.088 -8.968 0.074) 8.968 3.920 ( -1.633 4.713 -0.581) 5.021 4.017 ( -0.732 -4.704 -0.328) 4.772 4.809 ( -0.359 0.841 -0.185) 0.933 4.823 ( -0.080 -0.411 0.038) 0.421 5.336 ( 0.681 9.704 1.255) 9.809 5.507 ( 0.025 -5.729 0.391) 5.742 5.783 ( -2.370 2.133 -1.222) 3.415 5.868 ( -1.468 -5.142 -1.198) 5.481 6.860 ( 0.747 1.296 1.482) 2.105 6.880 ( 0.515 -0.542 1.180) 1.397 7.011 ( 1.194 1.348 -1.223) 2.177 7.060 ( 0.672 -3.249 -1.293) 3.561 ======================= Grid point 30 (19/110) ======================= q-point: ( 0.29 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -7.799 8.463 -1.174) 11.568 1.061 ( -8.108 -4.534 2.172) 9.540 1.151 ( 0.242 3.607 -1.816) 4.046 1.168 ( 1.477 0.764 -4.827) 5.106 1.239 ( -1.887 0.162 4.072) 4.491 1.247 ( 0.636 3.244 -1.721) 3.727 1.310 ( 0.041 -1.650 -0.568) 1.745 1.338 ( -0.836 -1.557 -2.357) 2.946 1.499 ( -0.597 0.458 3.374) 3.457 1.560 ( -1.458 -5.232 1.040) 5.530 1.929 ( 0.480 0.945 -1.562) 1.887 1.968 ( 0.054 -2.429 -1.173) 2.698 2.087 ( 0.976 5.743 1.196) 5.947 2.188 ( 0.402 -4.375 0.905) 4.486 2.245 ( -0.319 1.288 -0.010) 1.326 2.270 ( 0.449 -1.223 0.197) 1.317 2.445 ( 2.304 0.960 -0.095) 2.498 2.480 ( 2.088 -2.102 -0.921) 3.103 3.046 ( 1.614 5.413 1.054) 5.746 3.108 ( 0.693 0.910 0.136) 1.152 3.214 ( 2.253 0.071 0.008) 2.254 3.228 ( 1.288 -1.201 -0.275) 1.782 3.338 ( 0.245 2.842 0.457) 2.889 3.485 ( 0.140 -9.033 0.094) 9.034 3.878 ( -1.957 6.114 -0.703) 6.457 3.997 ( -0.920 -5.475 -0.398) 5.566 4.799 ( -0.452 1.125 -0.223) 1.232 4.821 ( -0.138 -0.888 0.031) 0.899 5.368 ( 1.381 9.227 2.221) 9.591 5.505 ( -0.567 -1.747 -0.201) 1.847 5.725 ( -2.233 0.603 -1.000) 2.520 5.820 ( -2.152 -6.441 -1.909) 7.054 6.890 ( 0.629 0.966 2.433) 2.693 6.902 ( 0.865 -0.268 1.107) 1.430 7.026 ( 1.264 0.579 -1.555) 2.086 7.064 ( 0.898 -2.827 -1.869) 3.506 ======================= Grid point 31 (20/110) ======================= q-point: ( 0.43 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -4.361 8.391 -0.541) 9.472 0.952 ( -3.572 -6.856 0.876) 7.780 1.148 ( 0.403 4.204 -1.069) 4.357 1.163 ( 0.387 1.760 -1.508) 2.350 1.240 ( -1.027 0.984 3.161) 3.466 1.245 ( 0.962 3.380 -2.917) 4.567 1.312 ( 0.612 -2.697 -0.970) 2.930 1.320 ( -0.681 -2.422 0.416) 2.550 1.514 ( 0.127 -0.307 1.405) 1.444 1.542 ( -0.794 -3.549 0.403) 3.659 1.928 ( 0.198 0.978 -0.669) 1.201 1.960 ( -0.152 -1.891 -0.392) 1.938 2.102 ( 0.101 4.250 0.455) 4.275 2.187 ( -0.512 -3.930 0.325) 3.976 2.245 ( 0.270 0.811 -0.109) 0.862 2.274 ( 0.117 -1.620 -0.148) 1.631 2.483 ( 1.149 0.994 0.202) 1.533 2.508 ( 0.962 -1.168 -0.274) 1.538 3.071 ( 0.468 4.925 0.371) 4.961 3.116 ( 0.176 1.543 -0.068) 1.555 3.248 ( 0.924 -0.671 0.027) 1.142 3.250 ( 0.843 0.595 -0.056) 1.034 3.344 ( 0.118 1.690 0.218) 1.708 3.488 ( 0.074 -9.089 0.042) 9.090 3.846 ( -0.839 7.162 -0.303) 7.217 3.981 ( -0.409 -6.042 -0.174) 6.058 4.791 ( -0.203 1.329 -0.097) 1.348 4.818 ( -0.075 -1.235 0.009) 1.237 5.418 ( 1.926 7.938 2.572) 8.564 5.474 ( -1.769 4.649 -1.874) 5.316 5.699 ( -0.332 -3.021 0.257) 3.050 5.771 ( -1.312 -7.578 -1.328) 7.805 6.909 ( 0.083 1.216 0.982) 1.565 6.926 ( 0.587 -0.754 0.780) 1.234 7.033 ( 0.417 0.445 -0.830) 1.030 7.068 ( 0.468 -2.632 -0.898) 2.820 ======================= Grid point 63 (21/110) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -3.142 0.000 11.553) 11.972 0.344 ( 3.220 0.000 16.299) 16.614 0.448 ( 7.408 0.000 20.579) 21.872 0.942 ( -0.227 0.000 -2.199) 2.211 1.346 ( 3.627 0.000 -3.356) 4.942 1.388 ( -1.042 0.000 -7.919) 7.987 1.501 ( -3.030 0.000 1.136) 3.236 1.548 ( 0.759 0.000 -0.824) 1.120 1.636 ( -1.961 0.000 0.486) 2.020 1.715 ( 3.597 0.000 3.154) 4.784 1.832 ( -1.720 0.000 -6.273) 6.505 2.002 ( -1.799 0.000 -1.564) 2.384 2.028 ( 3.299 0.000 1.096) 3.476 2.210 ( 0.837 0.000 1.386) 1.619 2.217 ( -0.816 0.000 -0.674) 1.058 2.437 ( 0.274 0.000 0.077) 0.285 2.596 ( -0.246 0.000 0.263) 0.360 2.642 ( 1.076 0.000 1.381) 1.750 2.713 ( -0.932 0.000 1.842) 2.064 2.965 ( 5.767 0.000 -0.617) 5.800 3.025 ( -14.421 0.000 -1.806) 14.534 3.167 ( -0.213 0.000 -0.273) 0.346 3.609 ( -0.334 0.000 1.221) 1.266 3.686 ( 6.335 0.000 0.032) 6.335 3.957 ( 0.093 0.000 0.450) 0.460 4.260 ( -0.018 0.000 -0.243) 0.244 4.720 ( 0.294 0.000 -0.200) 0.355 4.765 ( -0.041 0.000 0.063) 0.075 4.823 ( -4.213 0.000 -0.058) 4.214 4.836 ( -0.294 0.000 0.240) 0.380 6.058 ( 0.090 0.000 0.333) 0.345 6.153 ( -0.022 0.000 -0.335) 0.336 6.746 ( 1.776 0.000 1.826) 2.547 6.994 ( -5.519 0.000 -1.545) 5.731 7.312 ( -0.742 0.000 0.170) 0.762 7.341 ( 11.521 0.000 0.210) 11.523 ======================= Grid point 64 (22/110) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 3.473 0.000 8.792) 9.453 0.567 ( 7.841 0.000 13.563) 15.666 0.798 ( 11.729 0.000 14.364) 18.544 0.939 ( 1.398 0.000 -2.589) 2.942 1.296 ( -2.650 0.000 -8.544) 8.946 1.320 ( -5.064 0.000 -2.813) 5.793 1.451 ( -1.980 0.000 0.856) 2.157 1.503 ( -1.286 0.000 -1.754) 2.175 1.579 ( -3.325 0.000 -0.170) 3.329 1.770 ( 0.809 0.000 -4.720) 4.789 1.811 ( 3.132 0.000 4.326) 5.341 1.946 ( -2.202 0.000 -3.274) 3.946 2.063 ( -0.418 0.000 -0.441) 0.608 2.176 ( -2.127 0.000 -1.562) 2.639 2.239 ( 0.931 0.000 1.381) 1.665 2.449 ( 0.810 0.000 0.061) 0.812 2.595 ( -0.047 0.000 0.277) 0.281 2.676 ( 0.815 0.000 0.998) 1.288 2.728 ( 0.990 0.000 2.795) 2.966 2.865 ( -3.586 0.000 1.748) 3.990 3.063 ( 4.605 0.000 -3.405) 5.727 3.155 ( -0.730 0.000 -0.307) 0.792 3.594 ( -2.658 0.000 1.484) 3.044 3.730 ( 1.281 0.000 -0.576) 1.404 3.964 ( 0.215 0.000 0.468) 0.515 4.257 ( -0.037 0.000 -0.250) 0.252 4.722 ( 0.012 0.000 -0.207) 0.207 4.763 ( -0.209 0.000 0.029) 0.211 4.817 ( 1.614 0.000 -0.196) 1.626 4.832 ( -0.264 0.000 0.249) 0.363 6.064 ( 0.213 0.000 0.377) 0.433 6.150 ( -0.009 0.000 -0.375) 0.375 6.799 ( 0.894 0.000 2.637) 2.784 6.914 ( -0.841 0.000 0.359) 0.914 7.264 ( -2.708 0.000 -1.496) 3.093 7.426 ( -0.326 0.000 0.064) 0.332 ======================= Grid point 65 (23/110) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 6.802 0.000 5.653) 8.844 0.813 ( 8.724 0.000 10.483) 13.638 0.934 ( -0.638 0.000 -4.891) 4.932 0.961 ( -0.198 0.000 -0.744) 0.770 1.160 ( -5.467 0.000 -8.263) 9.908 1.272 ( 0.381 0.000 7.769) 7.778 1.415 ( -1.360 0.000 -1.323) 1.897 1.523 ( -2.155 0.000 -0.198) 2.165 1.529 ( 4.592 0.000 -0.065) 4.593 1.749 ( 0.084 0.000 -5.339) 5.339 1.872 ( -1.472 0.000 -3.770) 4.047 1.896 ( 1.413 0.000 4.010) 4.252 2.008 ( -4.329 0.000 -1.077) 4.461 2.139 ( -0.568 0.000 -0.945) 1.103 2.259 ( 0.428 0.000 0.209) 0.477 2.465 ( 0.763 0.000 -0.056) 0.765 2.598 ( 0.111 0.000 0.412) 0.426 2.694 ( 0.827 0.000 0.205) 0.852 2.770 ( 0.941 0.000 2.500) 2.671 2.843 ( -0.914 0.000 2.103) 2.293 3.102 ( 1.984 0.000 -2.350) 3.076 3.138 ( -0.742 0.000 -0.063) 0.745 3.546 ( -2.882 0.000 1.665) 3.328 3.759 ( 1.955 0.000 -0.702) 2.077 3.969 ( 0.024 0.000 0.352) 0.353 4.256 ( 0.004 0.000 -0.153) 0.153 4.718 ( -0.144 0.000 -0.442) 0.464 4.758 ( -0.259 0.000 0.015) 0.259 4.830 ( -0.168 0.000 0.464) 0.493 4.848 ( 1.451 0.000 0.048) 1.452 6.070 ( 0.136 0.000 0.209) 0.249 6.149 ( 0.069 0.000 -0.261) 0.270 6.790 ( -1.563 0.000 -0.386) 1.610 6.974 ( 4.288 0.000 2.821) 5.133 7.189 ( -3.302 0.000 -3.222) 4.613 7.403 ( -2.188 0.000 1.856) 2.869 ======================= Grid point 66 (24/110) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 2.504 0.000 3.966) 4.691 0.850 ( 0.163 0.000 -7.796) 7.797 0.961 ( -7.486 0.000 -6.428) 9.868 0.967 ( 1.642 0.000 0.834) 1.842 1.052 ( 7.405 0.000 6.918) 10.134 1.267 ( -4.928 0.000 0.601) 4.964 1.409 ( 0.186 0.000 0.490) 0.524 1.497 ( -0.416 0.000 -0.306) 0.516 1.627 ( 1.024 0.000 -2.101) 2.337 1.716 ( 2.794 0.000 -1.712) 3.277 1.805 ( -1.525 0.000 -5.144) 5.365 1.927 ( -2.099 0.000 -0.973) 2.314 1.957 ( 1.134 0.000 4.709) 4.843 2.130 ( -0.004 0.000 -0.756) 0.756 2.258 ( -0.211 0.000 -1.000) 1.022 2.472 ( 0.116 0.000 -0.434) 0.449 2.604 ( 0.095 0.000 0.649) 0.656 2.705 ( 0.209 0.000 -0.544) 0.583 2.794 ( 0.194 0.000 1.684) 1.695 2.847 ( -0.806 0.000 3.063) 3.167 3.118 ( 1.229 0.000 -0.812) 1.473 3.130 ( -0.187 0.000 0.293) 0.348 3.518 ( -1.310 0.000 1.575) 2.049 3.784 ( 1.028 0.000 -0.942) 1.394 3.969 ( -0.250 0.000 0.187) 0.312 4.256 ( 0.080 0.000 -0.023) 0.083 4.711 ( -0.069 0.000 -0.714) 0.717 4.755 ( -0.089 0.000 0.068) 0.112 4.832 ( -0.086 0.000 0.699) 0.705 4.872 ( 0.846 0.000 0.785) 1.154 6.071 ( -0.076 0.000 -0.045) 0.088 6.150 ( 0.151 0.000 -0.075) 0.169 6.758 ( -0.834 0.000 -1.963) 2.133 7.061 ( -0.577 0.000 2.343) 2.413 7.116 ( 1.193 0.000 -3.250) 3.462 7.379 ( -1.777 0.000 2.358) 2.953 ======================= Grid point 67 (25/110) ======================= q-point: (-0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -5.942 0.000 -0.165) 5.944 0.730 ( -10.844 0.000 -5.845) 12.319 0.855 ( 1.941 0.000 -4.330) 4.745 1.045 ( 2.805 0.000 2.833) 3.987 1.145 ( -4.309 0.000 -1.081) 4.443 1.251 ( 7.678 0.000 5.847) 9.651 1.384 ( -1.526 0.000 -3.773) 4.070 1.496 ( 0.467 0.000 -0.828) 0.951 1.564 ( -2.084 0.000 -1.843) 2.782 1.747 ( -0.641 0.000 -4.890) 4.931 1.779 ( 1.502 0.000 -0.889) 1.745 1.939 ( 3.187 0.000 -0.913) 3.315 2.004 ( 0.473 0.000 4.028) 4.055 2.131 ( 0.995 0.000 -0.765) 1.255 2.239 ( -0.801 0.000 -1.460) 1.665 2.464 ( -0.413 0.000 -0.787) 0.889 2.609 ( -0.225 0.000 0.758) 0.791 2.694 ( -0.791 0.000 -0.275) 0.837 2.800 ( -1.604 0.000 2.435) 2.915 2.853 ( -0.296 0.000 2.093) 2.114 3.136 ( 0.504 0.000 0.478) 0.695 3.150 ( 2.349 0.000 0.338) 2.373 3.513 ( -0.514 0.000 1.558) 1.641 3.778 ( -0.855 0.000 -1.298) 1.554 3.963 ( -0.382 0.000 0.060) 0.387 4.258 ( 0.127 0.000 0.032) 0.131 4.707 ( 0.197 0.000 -0.790) 0.814 4.756 ( 0.133 0.000 0.121) 0.180 4.836 ( -0.080 0.000 0.763) 0.767 4.893 ( 0.548 0.000 1.385) 1.490 6.067 ( -0.249 0.000 -0.163) 0.298 6.153 ( 0.160 0.000 0.008) 0.161 6.732 ( -0.239 0.000 -2.486) 2.497 6.987 ( -3.964 0.000 -1.590) 4.271 7.184 ( 3.720 0.000 0.078) 3.720 7.368 ( -1.195 0.000 2.321) 2.611 ======================= Grid point 68 (26/110) ======================= q-point: (-0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -9.644 0.000 -3.099) 10.130 0.481 ( -11.886 0.000 -1.855) 12.030 0.723 ( -13.421 0.000 -0.581) 13.434 1.011 ( -2.121 0.000 0.761) 2.253 1.244 ( 7.603 0.000 -0.605) 7.627 1.353 ( 2.866 0.000 -3.322) 4.387 1.422 ( 6.563 0.000 3.162) 7.285 1.494 ( 0.202 0.000 -1.526) 1.539 1.540 ( -0.248 0.000 0.044) 0.252 1.713 ( 0.077 0.000 -3.344) 3.344 1.769 ( -1.096 0.000 -1.483) 1.844 1.986 ( 2.936 0.000 -2.822) 4.072 2.031 ( -0.169 0.000 2.688) 2.694 2.166 ( 2.548 0.000 0.183) 2.555 2.212 ( -0.920 0.000 -1.052) 1.397 2.449 ( -0.532 0.000 -0.663) 0.850 2.606 ( -0.487 0.000 0.621) 0.789 2.675 ( -1.239 0.000 0.151) 1.249 2.768 ( -2.959 0.000 2.232) 3.707 2.864 ( -0.438 0.000 2.629) 2.666 3.152 ( 0.761 0.000 0.342) 0.834 3.211 ( 3.662 0.000 0.645) 3.718 3.518 ( -0.004 0.000 1.329) 1.329 3.730 ( -3.097 0.000 -2.035) 3.705 3.957 ( -0.306 0.000 0.077) 0.316 4.260 ( 0.105 0.000 -0.027) 0.108 4.708 ( 0.459 0.000 -0.637) 0.785 4.760 ( 0.187 0.000 0.108) 0.216 4.839 ( -0.149 0.000 0.635) 0.652 4.914 ( 0.666 0.000 1.477) 1.620 6.061 ( -0.272 0.000 -0.077) 0.283 6.155 ( 0.103 0.000 -0.054) 0.116 6.715 ( 0.191 0.000 -1.768) 1.778 6.916 ( -2.548 0.000 0.340) 2.570 7.232 ( 1.798 0.000 -2.041) 2.720 7.362 ( -1.228 0.000 1.947) 2.302 ======================= Grid point 69 (27/110) ======================= q-point: (-0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( -8.242 0.000 1.903) 8.459 0.292 ( -8.409 0.000 8.849) 12.207 0.464 ( -14.925 0.000 10.521) 18.261 0.974 ( -1.730 0.000 -0.750) 1.886 1.309 ( 3.589 0.000 -6.575) 7.491 1.450 ( -0.052 0.000 -6.504) 6.504 1.460 ( 5.902 0.000 1.393) 6.064 1.543 ( -0.108 0.000 -0.136) 0.174 1.575 ( 4.696 0.000 4.898) 6.785 1.695 ( -0.382 0.000 -1.684) 1.726 1.762 ( 2.461 0.000 3.017) 3.893 2.014 ( 1.574 0.000 -2.745) 3.164 2.032 ( -1.009 0.000 0.699) 1.227 2.197 ( -0.119 0.000 0.142) 0.185 2.210 ( 1.544 0.000 0.185) 1.555 2.438 ( -0.278 0.000 -0.195) 0.339 2.601 ( -0.449 0.000 0.393) 0.597 2.646 ( -1.633 0.000 0.061) 1.634 2.731 ( -2.279 0.000 1.894) 2.963 2.881 ( 0.584 0.000 3.772) 3.817 3.165 ( 0.430 0.000 0.008) 0.430 3.272 ( 0.838 0.000 -5.603) 5.665 3.538 ( 1.794 0.000 3.547) 3.975 3.638 ( -4.148 0.000 -0.830) 4.230 3.954 ( -0.086 0.000 0.268) 0.281 4.261 ( 0.041 0.000 -0.147) 0.153 4.714 ( 0.502 0.000 -0.387) 0.634 4.764 ( 0.101 0.000 0.077) 0.127 4.839 ( -0.242 0.000 0.414) 0.480 4.923 ( -1.032 0.000 -1.938) 2.196 6.057 ( -0.127 0.000 0.135) 0.185 6.155 ( 0.026 0.000 -0.197) 0.199 6.718 ( 0.776 0.000 -0.096) 0.782 6.937 ( 4.390 0.000 7.003) 8.265 7.212 ( -1.594 0.000 -3.795) 4.116 7.345 ( -1.835 0.000 1.592) 2.430 ======================= Grid point 70 (28/110) ======================= q-point: ( 0.00 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 0.796 8.796 5.261) 10.280 0.382 ( -2.404 11.006 7.293) 13.421 0.766 ( 4.795 17.867 13.864) 23.117 0.971 ( 0.015 3.243 -1.683) 3.654 1.319 ( 2.512 -2.062 -2.683) 4.215 1.361 ( -0.031 -2.876 -7.152) 7.709 1.471 ( -2.310 -2.684 1.581) 3.878 1.550 ( -0.069 -0.203 -2.031) 2.042 1.604 ( -2.158 -2.894 -0.196) 3.615 1.687 ( 2.922 -0.988 3.428) 4.611 1.816 ( 0.919 1.867 0.032) 2.081 1.970 ( -1.558 -2.582 -2.149) 3.703 2.071 ( 0.549 2.813 0.132) 2.869 2.191 ( -0.263 -1.493 -0.882) 1.754 2.227 ( 0.988 0.797 1.945) 2.322 2.415 ( 0.466 -2.988 0.496) 3.064 2.559 ( 0.142 -2.689 0.444) 2.729 2.612 ( 0.055 -1.715 0.150) 1.723 2.727 ( -0.759 1.511 2.416) 2.949 2.875 ( -0.401 -2.342 2.929) 3.772 3.012 ( -1.081 2.941 -1.276) 3.383 3.375 ( -3.841 3.932 -6.122) 8.228 3.559 ( 1.569 -4.571 1.969) 5.218 3.663 ( 1.439 1.299 -1.455) 2.423 3.922 ( 0.059 -3.298 0.439) 3.328 4.253 ( -0.450 -1.546 0.080) 1.612 4.764 ( 0.650 1.307 0.127) 1.465 4.772 ( 0.704 1.520 0.421) 1.727 4.835 ( -0.344 3.063 1.045) 3.254 5.136 ( -1.968 16.379 -13.965) 21.614 6.031 ( 0.014 -2.667 -0.007) 2.667 6.131 ( 0.012 -2.153 -0.381) 2.186 6.759 ( 1.730 1.161 1.749) 2.720 6.979 ( -6.009 -1.448 -0.289) 6.188 7.135 ( 9.229 -10.226 9.580) 16.779 7.288 ( -1.866 -2.446 0.141) 3.080 ======================= Grid point 71 (29/110) ======================= q-point: ( 0.14 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 3.582 8.738 5.939) 11.156 0.478 ( 6.944 -1.174 12.008) 13.921 0.969 ( 3.492 5.216 1.070) 6.368 0.982 ( 3.610 8.068 4.206) 9.789 1.294 ( -0.989 0.492 -5.162) 5.279 1.308 ( -2.350 -0.647 -3.385) 4.172 1.426 ( -2.147 -2.674 1.777) 3.863 1.490 ( -3.335 -0.609 -1.986) 3.929 1.571 ( -1.009 -0.736 0.399) 1.311 1.739 ( 1.362 -0.776 -0.273) 1.591 1.858 ( 2.760 2.707 1.044) 4.004 1.909 ( -2.669 -3.460 -3.400) 5.537 2.066 ( -1.357 0.163 -0.095) 1.370 2.166 ( -1.212 -0.285 -1.290) 1.793 2.263 ( 1.142 1.469 1.753) 2.557 2.431 ( 0.856 -2.582 0.250) 2.732 2.562 ( -0.139 -2.067 0.224) 2.083 2.631 ( 1.021 -3.140 0.615) 3.359 2.751 ( 1.050 2.132 3.011) 3.836 2.867 ( -1.505 0.133 1.763) 2.322 3.041 ( 3.796 0.874 -1.809) 4.295 3.291 ( -1.545 6.525 -3.633) 7.626 3.577 ( -2.018 -1.093 0.541) 2.357 3.644 ( -0.089 -5.251 0.314) 5.261 3.928 ( 0.157 -3.372 0.483) 3.410 4.245 ( -0.270 -1.631 -0.078) 1.655 4.763 ( -0.312 0.148 -0.015) 0.346 4.809 ( 2.087 1.712 0.459) 2.738 4.842 ( -0.007 4.807 1.566) 5.055 4.986 ( -4.129 13.848 -6.874) 16.002 6.033 ( 0.072 -2.920 0.387) 2.946 6.128 ( 0.004 -2.174 -0.497) 2.230 6.811 ( 0.869 1.060 2.544) 2.890 6.908 ( -0.609 -0.516 0.485) 0.934 7.240 ( -2.519 -2.435 -1.340) 3.751 7.301 ( 2.937 -9.025 3.418) 10.088 ======================= Grid point 72 (30/110) ======================= q-point: ( 0.29 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 5.402 6.235 4.323) 9.314 0.719 ( 8.480 -5.115 9.987) 14.064 0.964 ( -2.174 1.433 -5.833) 6.388 0.993 ( -0.603 2.203 -2.165) 3.147 1.174 ( -6.991 0.583 -4.914) 8.565 1.342 ( 2.247 5.033 4.982) 7.429 1.423 ( -1.531 1.018 -1.288) 2.244 1.456 ( 3.410 -2.652 1.309) 4.514 1.566 ( 0.374 0.368 0.201) 0.562 1.734 ( -0.865 -0.110 -3.249) 3.364 1.827 ( -2.490 -4.006 -3.708) 6.000 1.923 ( 2.154 1.681 2.816) 3.923 2.022 ( -2.610 0.868 -0.808) 2.867 2.139 ( -0.674 0.341 -0.714) 1.040 2.289 ( 0.642 2.266 0.285) 2.372 2.448 ( 0.745 -2.453 -0.079) 2.565 2.562 ( 0.024 -2.091 0.216) 2.102 2.649 ( 0.536 -3.664 0.235) 3.711 2.792 ( 0.786 2.121 2.384) 3.287 2.859 ( -0.641 1.259 2.012) 2.459 3.093 ( 2.711 0.454 -1.500) 3.132 3.253 ( -0.765 7.988 -1.481) 8.161 3.517 ( -3.383 -2.099 1.228) 4.166 3.673 ( 2.008 -6.599 -0.263) 6.903 3.933 ( 0.036 -3.408 0.338) 3.424 4.242 ( -0.059 -1.648 -0.032) 1.650 4.757 ( -0.296 -0.058 0.028) 0.303 4.847 ( 1.485 0.328 -0.141) 1.528 4.850 ( -0.661 9.305 1.009) 9.383 4.897 ( -1.491 7.102 -2.202) 7.583 6.037 ( 0.033 -3.081 0.269) 3.092 6.125 ( 0.034 -2.295 -0.335) 2.320 6.801 ( -1.437 1.022 -0.498) 1.832 6.969 ( 4.092 -0.429 2.905) 5.037 7.170 ( -3.087 -1.852 -2.972) 4.669 7.337 ( -0.479 -5.576 2.451) 6.110 ======================= Grid point 73 (31/110) ======================= q-point: ( 0.43 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 2.169 3.581 2.895) 5.090 0.804 ( -2.690 -2.713 -6.690) 7.704 0.975 ( 5.242 -2.363 3.962) 6.983 0.982 ( -1.071 2.758 -2.790) 4.067 1.028 ( -2.110 0.958 2.596) 3.480 1.351 ( -1.428 4.748 -2.659) 5.626 1.404 ( 0.088 -0.017 -0.064) 0.110 1.514 ( 0.142 0.988 1.241) 1.593 1.611 ( 1.818 -5.743 -0.978) 6.103 1.658 ( -2.655 2.806 -3.429) 5.165 1.792 ( 1.473 -2.611 -1.526) 3.364 1.959 ( -1.056 1.338 -0.018) 1.705 1.986 ( 0.284 2.355 1.922) 3.053 2.128 ( -0.069 0.174 -0.596) 0.625 2.289 ( -0.218 2.636 -1.262) 2.930 2.454 ( 0.075 -2.387 -0.536) 2.447 2.564 ( 0.014 -2.537 0.256) 2.550 2.655 ( 0.087 -3.940 -0.116) 3.943 2.813 ( 0.108 1.933 1.737) 2.601 2.864 ( -0.859 1.365 2.621) 3.077 3.128 ( 1.831 1.065 -0.554) 2.189 3.238 ( -0.051 8.883 0.082) 8.883 3.483 ( -1.308 -3.023 1.466) 3.605 3.700 ( 0.957 -6.741 -0.764) 6.851 3.933 ( -0.196 -3.385 0.139) 3.393 4.242 ( 0.055 -1.597 0.112) 1.602 4.752 ( -0.139 -0.040 0.034) 0.149 4.818 ( -1.117 8.594 -2.343) 8.978 4.862 ( 0.150 0.178 0.520) 0.570 4.906 ( 1.260 6.043 1.898) 6.458 6.037 ( -0.155 -3.224 -0.038) 3.228 6.126 ( 0.173 -2.333 -0.060) 2.340 6.771 ( -0.726 1.226 -1.923) 2.393 7.051 ( -0.709 -0.930 2.259) 2.544 7.102 ( 1.114 -1.268 -2.800) 3.269 7.337 ( -1.098 -3.773 2.423) 4.616 ======================= Grid point 74 (32/110) ======================= q-point: (-0.43 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -6.587 -0.759 0.049) 6.631 0.640 ( -7.295 1.970 -4.896) 9.004 0.959 ( 1.812 5.640 -1.281) 6.061 1.067 ( 1.827 1.800 2.602) 3.654 1.117 ( 3.980 -2.235 1.733) 4.883 1.328 ( 1.287 5.396 0.971) 5.632 1.375 ( -1.582 -0.192 -3.786) 4.108 1.506 ( -0.943 -0.316 -1.354) 1.680 1.547 ( -2.379 -2.269 -0.950) 3.422 1.642 ( 0.709 -2.283 -4.246) 4.873 1.853 ( 3.411 -0.245 0.163) 3.423 1.945 ( 0.213 2.609 1.373) 2.956 2.004 ( -0.118 -0.275 0.739) 0.797 2.131 ( 1.033 0.284 -0.506) 1.185 2.264 ( -1.123 2.039 -2.070) 3.115 2.443 ( -0.621 -2.422 -0.946) 2.673 2.564 ( -0.208 -3.108 0.315) 3.131 2.654 ( -0.062 -3.134 0.173) 3.140 2.816 ( -1.750 1.596 2.376) 3.355 2.864 ( -0.517 1.257 1.708) 2.182 3.146 ( -0.078 1.436 0.205) 1.453 3.273 ( 3.611 9.432 0.974) 10.147 3.479 ( -0.385 -2.983 1.529) 3.374 3.693 ( -1.120 -6.980 -1.158) 7.164 3.928 ( -0.339 -3.346 0.011) 3.363 4.245 ( 0.130 -1.457 0.226) 1.480 4.752 ( 0.085 0.518 -0.053) 0.528 4.788 ( -0.404 5.697 -2.066) 6.074 4.863 ( -0.513 0.491 0.924) 1.166 4.954 ( 2.490 7.900 1.826) 8.482 6.032 ( -0.246 -3.317 -0.178) 3.331 6.130 ( 0.248 -2.198 0.054) 2.213 6.747 ( -0.215 1.382 -2.378) 2.759 6.982 ( -3.712 -0.524 -1.436) 4.014 7.161 ( 2.839 -2.030 0.353) 3.508 7.333 ( -1.102 -3.133 2.396) 4.095 ======================= Grid point 75 (33/110) ======================= q-point: (-0.29 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -9.558 0.840 0.494) 9.607 0.522 ( -6.551 8.832 -0.331) 11.001 0.904 ( -8.541 11.470 -1.923) 14.429 1.038 ( -1.619 2.549 0.810) 3.127 1.268 ( 6.038 2.118 -0.304) 6.406 1.302 ( 2.886 -3.466 -2.509) 5.161 1.445 ( 5.209 0.944 3.921) 6.588 1.465 ( -1.105 -2.842 -4.380) 5.337 1.523 ( -0.351 -1.253 0.391) 1.358 1.633 ( 1.207 -3.407 -2.808) 4.577 1.861 ( -1.270 4.334 -2.431) 5.129 1.994 ( 0.870 -3.097 3.256) 4.577 2.008 ( 2.082 2.643 -0.445) 3.393 2.158 ( 1.804 -0.413 -0.413) 1.896 2.225 ( -1.282 0.849 -1.623) 2.235 2.421 ( -0.819 -2.801 -0.748) 3.013 2.562 ( -0.296 -3.337 0.288) 3.363 2.651 ( -0.632 -2.070 0.212) 2.174 2.783 ( -2.997 1.525 2.217) 4.028 2.866 ( -0.788 0.741 1.813) 2.111 3.130 ( -1.705 0.992 0.023) 1.973 3.383 ( 6.612 9.860 1.629) 11.983 3.489 ( 0.607 -2.189 0.770) 2.399 3.639 ( -3.408 -7.174 -1.650) 8.112 3.922 ( -0.284 -3.317 0.057) 3.330 4.250 ( 0.170 -1.258 0.337) 1.313 4.755 ( 0.312 1.970 -0.334) 2.022 4.771 ( -0.218 2.755 -1.220) 3.021 4.855 ( -0.979 0.684 0.948) 1.525 5.033 ( 5.173 10.716 0.420) 11.906 6.027 ( -0.114 -3.206 -0.059) 3.209 6.135 ( 0.181 -2.024 -0.070) 2.033 6.731 ( 0.128 1.398 -1.720) 2.220 6.916 ( -2.384 -0.051 0.367) 2.413 7.187 ( -0.173 -3.697 -1.273) 3.914 7.327 ( -1.332 -2.953 2.224) 3.929 ======================= Grid point 76 (34/110) ======================= q-point: (-0.14 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -4.121 7.678 5.447) 10.277 0.406 ( -4.081 14.900 0.164) 15.449 0.721 ( -8.834 17.041 6.883) 20.391 1.002 ( -2.030 3.037 -0.727) 3.724 1.286 ( 3.005 -1.896 -4.570) 5.788 1.404 ( -0.044 -3.800 -5.227) 6.463 1.452 ( 4.397 -1.131 1.471) 4.773 1.520 ( 1.679 -0.993 -0.267) 1.969 1.582 ( 4.474 0.496 4.339) 6.253 1.638 ( 0.336 -5.024 -1.765) 5.336 1.815 ( -1.375 4.262 -0.120) 4.480 1.998 ( -0.497 -1.896 -0.310) 1.984 2.058 ( 1.310 3.595 0.163) 3.829 2.184 ( 1.113 -2.233 -0.425) 2.531 2.208 ( 0.161 0.657 0.317) 0.747 2.408 ( -0.184 -3.063 0.155) 3.073 2.558 ( -0.254 -3.196 0.242) 3.216 2.630 ( -1.369 -1.445 -0.323) 2.016 2.744 ( -2.456 1.422 2.076) 3.516 2.862 ( -0.870 -0.320 2.517) 2.682 3.078 ( -3.563 0.545 -0.498) 3.639 3.495 ( -1.139 1.981 -6.658) 7.039 3.510 ( 2.377 -1.801 3.127) 4.321 3.584 ( 3.106 0.978 0.821) 3.358 3.920 ( -0.075 -3.293 0.260) 3.304 4.255 ( 0.044 -1.244 0.374) 1.300 4.754 ( 0.090 3.316 -0.543) 3.361 4.767 ( 0.172 0.332 0.069) 0.380 4.842 ( -1.000 1.498 0.870) 2.000 5.149 ( 8.006 13.650 -7.067) 17.331 6.028 ( 0.251 -2.825 0.003) 2.836 6.135 ( -0.052 -2.036 -0.316) 2.061 6.732 ( 0.692 1.233 -0.106) 1.418 6.926 ( 2.639 -0.858 6.173) 6.768 7.121 ( -5.814 -5.302 -1.264) 7.970 7.313 ( -1.529 -2.645 1.550) 3.426 ======================= Grid point 77 (35/110) ======================= q-point: ( 0.00 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.799 13.765 -1.934) 14.016 0.646 ( -4.462 14.006 0.802) 14.721 1.030 ( 2.274 6.093 -0.353) 6.513 1.095 ( -0.332 6.774 2.008) 7.073 1.276 ( 1.922 -1.167 0.732) 2.364 1.320 ( 1.029 0.644 -2.239) 2.547 1.411 ( -1.541 -2.741 1.358) 3.425 1.488 ( -0.907 -3.777 -2.628) 4.690 1.600 ( 0.211 0.950 0.032) 0.973 1.693 ( 2.972 1.526 3.566) 4.887 1.863 ( 0.410 0.468 -1.570) 1.688 1.898 ( -2.337 -3.079 -0.805) 3.948 2.084 ( -1.151 -2.295 -2.329) 3.466 2.189 ( 0.926 1.781 0.018) 2.007 2.241 ( 0.663 0.297 2.223) 2.338 2.335 ( 0.707 -3.895 0.759) 4.031 2.496 ( 0.094 -3.435 0.768) 3.521 2.573 ( -0.379 -2.425 -0.660) 2.541 2.780 ( -0.255 3.769 2.743) 4.669 2.892 ( -0.086 3.610 0.946) 3.733 3.077 ( -0.600 2.955 -1.238) 3.260 3.345 ( -1.688 -4.437 -2.009) 5.155 3.459 ( 1.261 -4.923 2.170) 5.526 3.733 ( -0.207 4.039 -3.024) 5.050 3.825 ( -0.022 -5.744 0.258) 5.750 4.198 ( -0.476 -3.563 0.061) 3.596 4.777 ( -0.154 0.712 -0.163) 0.747 4.804 ( 0.579 1.096 0.169) 1.251 4.953 ( 0.666 7.885 1.720) 8.098 5.381 ( -0.682 8.497 -9.137) 12.496 5.949 ( 0.049 -5.156 -0.130) 5.158 6.067 ( -0.062 -4.014 -0.604) 4.060 6.790 ( 1.608 1.771 1.578) 2.866 6.942 ( -3.860 -1.714 3.345) 5.387 7.015 ( 4.147 -2.791 2.915) 5.787 7.220 ( -1.510 -3.949 -0.261) 4.235 ======================= Grid point 78 (36/110) ======================= q-point: ( 0.14 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.874 10.902 2.196) 11.156 0.626 ( 1.896 10.786 2.553) 11.245 1.051 ( 0.823 3.626 -1.892) 4.172 1.078 ( -1.023 0.708 -5.434) 5.575 1.294 ( -0.535 -0.687 -2.970) 3.095 1.357 ( -1.544 0.261 3.379) 3.725 1.382 ( 1.007 2.624 3.916) 4.820 1.452 ( -1.440 -3.403 -1.170) 3.876 1.568 ( -2.064 0.675 1.062) 2.417 1.760 ( 1.878 2.205 1.205) 3.137 1.818 ( -2.800 -3.924 -3.331) 5.859 1.900 ( 2.017 1.063 0.180) 2.287 2.053 ( -1.045 -1.629 -1.009) 2.183 2.183 ( -0.760 1.832 -0.664) 2.092 2.279 ( 1.623 -0.103 2.008) 2.584 2.356 ( 0.899 -3.760 0.318) 3.879 2.509 ( 0.455 -3.282 1.088) 3.487 2.568 ( 0.243 -3.136 -0.528) 3.189 2.817 ( 1.406 4.267 3.188) 5.509 2.899 ( 0.064 3.635 0.663) 3.695 3.083 ( 2.132 2.496 -1.780) 3.734 3.320 ( 0.278 -2.853 -1.102) 3.071 3.498 ( 1.540 -5.510 1.259) 5.858 3.661 ( -4.559 5.243 -2.676) 7.445 3.828 ( 0.062 -6.204 0.421) 6.219 4.190 ( -0.270 -3.523 -0.126) 3.536 4.769 ( -0.505 0.543 -0.175) 0.762 4.824 ( 1.170 0.445 0.182) 1.265 4.984 ( 1.003 8.391 2.538) 8.824 5.254 ( -4.978 11.042 -7.638) 14.319 5.948 ( -0.172 -5.207 0.488) 5.233 6.060 ( -0.128 -4.404 -0.824) 4.482 6.841 ( 1.015 1.790 2.430) 3.184 6.898 ( -0.383 -0.349 0.525) 0.738 7.127 ( 2.938 -6.382 3.854) 8.014 7.185 ( -0.996 -3.669 -1.465) 4.074 ======================= Grid point 79 (37/110) ======================= q-point: ( 0.29 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 1.062 2.623 5.855) 6.503 0.727 ( 6.281 7.486 2.463) 10.077 0.979 ( -2.602 1.141 -7.045) 7.597 1.058 ( 0.439 3.218 -2.078) 3.856 1.182 ( -7.312 0.669 -1.962) 7.600 1.355 ( 1.051 -2.476 -0.496) 2.735 1.415 ( -0.305 -1.408 -0.483) 1.519 1.476 ( 1.732 -0.232 4.098) 4.455 1.552 ( -1.129 0.056 1.276) 1.705 1.732 ( -1.825 -4.842 -2.774) 5.871 1.801 ( 0.998 6.874 -0.951) 7.010 1.934 ( 0.968 -0.538 1.088) 1.553 2.029 ( -0.877 -0.454 -0.207) 1.009 2.163 ( -0.799 1.894 -0.405) 2.095 2.323 ( 1.600 0.471 0.690) 1.805 2.371 ( 0.693 -4.039 -0.432) 4.120 2.523 ( 0.207 -2.256 0.705) 2.373 2.570 ( 0.084 -3.625 -0.056) 3.626 2.860 ( 0.654 4.377 2.413) 5.040 2.905 ( 0.115 3.750 0.844) 3.845 3.119 ( 2.573 1.768 -1.438) 3.437 3.336 ( 1.491 -1.858 0.196) 2.390 3.530 ( 0.465 -3.630 -0.090) 3.660 3.555 ( -3.682 3.941 -1.072) 5.499 3.832 ( 0.033 -6.329 0.297) 6.336 4.186 ( -0.096 -3.611 -0.029) 3.613 4.759 ( -0.419 0.376 -0.035) 0.564 4.844 ( 0.791 -0.195 -0.021) 0.815 5.026 ( 1.397 8.974 2.734) 9.484 5.118 ( -4.279 11.471 -4.825) 13.160 5.949 ( -0.193 -5.328 0.429) 5.348 6.052 ( -0.107 -4.832 -0.545) 4.864 6.831 ( -1.119 1.801 -0.808) 2.269 6.958 ( 3.455 -0.524 3.178) 4.723 7.116 ( -2.323 -3.279 -2.089) 4.529 7.213 ( 1.482 -5.717 2.247) 6.319 ======================= Grid point 80 (38/110) ======================= q-point: ( 0.43 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -1.540 -1.377 1.696) 2.673 0.830 ( 0.346 5.951 -0.407) 5.975 0.937 ( 3.551 0.008 -0.079) 3.552 1.055 ( 0.728 3.473 -1.587) 3.888 1.067 ( -2.386 2.818 1.543) 4.002 1.364 ( 1.208 -3.555 -3.746) 5.304 1.404 ( -0.622 -0.778 -1.340) 1.670 1.500 ( -0.738 -3.373 0.640) 3.511 1.528 ( -2.167 -0.228 0.655) 2.275 1.722 ( 1.407 -3.891 0.555) 4.175 1.796 ( -0.506 9.217 -1.905) 9.426 1.956 ( 0.775 -1.145 1.249) 1.863 2.016 ( -0.711 0.085 0.189) 0.740 2.150 ( -0.173 1.888 -0.304) 1.921 2.336 ( -0.178 1.021 -1.240) 1.616 2.377 ( 0.380 -4.030 -0.731) 4.113 2.523 ( -0.482 -1.964 -0.058) 2.023 2.574 ( 0.320 -3.335 0.625) 3.408 2.876 ( -0.348 4.052 1.621) 4.378 2.913 ( -0.198 3.831 1.232) 4.029 3.157 ( 1.887 1.492 -0.360) 2.432 3.367 ( 0.985 -2.029 1.237) 2.572 3.481 ( -1.501 7.978 -0.224) 8.121 3.554 ( 0.486 -6.892 -0.689) 6.944 3.832 ( -0.141 -6.327 0.090) 6.329 4.187 ( 0.088 -3.681 0.227) 3.689 4.755 ( -0.077 0.340 0.185) 0.394 4.852 ( 0.116 -0.548 -0.359) 0.665 5.016 ( -2.478 9.993 -3.357) 10.830 5.087 ( 2.084 10.363 2.946) 10.973 5.945 ( -0.372 -5.561 -0.094) 5.575 6.052 ( 0.256 -4.908 0.036) 4.915 6.806 ( -0.493 2.051 -1.890) 2.832 7.023 ( -1.300 -1.730 1.812) 2.822 7.069 ( 1.345 -1.703 -1.400) 2.583 7.243 ( 0.090 -4.856 2.323) 5.384 ======================= Grid point 81 (39/110) ======================= q-point: (-0.43 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -5.196 1.708 0.138) 5.471 0.796 ( -2.066 9.433 -0.558) 9.673 1.031 ( 3.772 -1.292 0.784) 4.064 1.086 ( 3.347 2.878 1.071) 4.542 1.110 ( 3.399 1.771 1.735) 4.208 1.340 ( -1.178 -4.542 -4.982) 6.844 1.382 ( 0.728 -0.087 -0.719) 1.027 1.471 ( -1.775 -1.207 -1.824) 2.816 1.498 ( -1.363 -2.267 1.487) 3.034 1.717 ( -1.684 6.023 -4.343) 7.614 1.811 ( 2.536 -1.162 3.303) 4.324 1.987 ( -0.656 0.376 1.589) 1.760 1.999 ( 0.957 -0.191 -0.308) 1.023 2.155 ( 0.847 2.033 -0.151) 2.207 2.300 ( -1.959 0.905 -2.688) 3.447 2.370 ( -0.527 -3.783 -0.998) 3.947 2.508 ( -0.702 -2.464 -0.302) 2.580 2.590 ( 0.574 -2.728 1.088) 2.992 2.867 ( -1.826 3.463 1.695) 4.267 2.915 ( -0.317 4.027 0.899) 4.138 3.178 ( 0.193 1.440 0.332) 1.491 3.386 ( -0.226 -3.615 2.015) 4.145 3.497 ( 3.286 9.462 0.210) 10.019 3.540 ( -1.282 -7.260 -1.327) 7.491 3.828 ( -0.275 -6.269 -0.023) 6.275 4.193 ( 0.240 -3.624 0.440) 3.658 4.759 ( 0.303 0.473 0.356) 0.665 4.844 ( -0.526 -0.334 -0.842) 1.048 4.962 ( -1.276 8.968 -1.931) 9.262 5.162 ( 3.830 10.904 2.227) 11.769 5.936 ( -0.275 -5.826 -0.309) 5.841 6.061 ( 0.496 -4.560 0.256) 4.594 6.785 ( -0.191 2.187 -2.199) 3.107 6.965 ( -3.017 -1.043 -1.043) 3.358 7.112 ( 1.200 -2.411 1.095) 2.907 7.254 ( -0.634 -4.220 2.325) 4.860 ======================= Grid point 82 (40/110) ======================= q-point: (-0.29 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -1.787 9.257 2.144) 9.668 0.752 ( -2.288 12.438 0.574) 12.659 1.056 ( -1.013 2.632 -3.103) 4.193 1.117 ( 0.084 4.699 2.690) 5.416 1.231 ( 4.154 -3.305 -2.628) 5.923 1.287 ( 2.310 -1.746 -1.046) 3.079 1.416 ( -1.805 -0.294 -1.641) 2.457 1.434 ( 2.827 -2.551 1.636) 4.145 1.492 ( 0.325 -1.979 0.425) 2.050 1.651 ( -1.353 6.425 -3.854) 7.613 1.887 ( 2.239 -4.483 3.136) 5.912 1.944 ( -2.231 1.359 -1.518) 3.021 2.058 ( 2.908 0.367 2.421) 3.802 2.173 ( 0.891 2.412 -0.744) 2.677 2.236 ( -2.236 0.139 -2.354) 3.250 2.347 ( -1.024 -3.686 -0.907) 3.932 2.496 ( -0.459 -2.941 0.046) 2.977 2.602 ( -0.153 -2.488 0.674) 2.582 2.833 ( -2.813 3.383 1.685) 4.711 2.910 ( -0.920 3.778 0.764) 3.963 3.165 ( -1.762 1.750 0.100) 2.486 3.394 ( -0.371 -4.520 2.625) 5.240 3.488 ( -2.777 -6.907 -1.969) 7.701 3.595 ( 6.262 8.338 -0.212) 10.430 3.823 ( -0.211 -6.160 0.053) 6.163 4.200 ( 0.176 -3.542 0.523) 3.585 4.769 ( 0.456 0.647 0.340) 0.861 4.823 ( -0.874 0.496 -0.997) 1.416 4.938 ( -0.390 7.859 -0.563) 7.889 5.266 ( 6.124 10.735 0.001) 12.359 5.933 ( 0.190 -5.775 -0.110) 5.779 6.071 ( 0.374 -4.146 0.007) 4.163 6.768 ( -0.029 2.147 -1.621) 2.690 6.913 ( -1.950 -0.283 0.357) 2.003 7.111 ( -1.949 -3.190 0.278) 3.748 7.254 ( -0.990 -3.958 1.969) 4.530 ======================= Grid point 83 (41/110) ======================= q-point: (-0.14 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.559 12.509 1.044) 12.565 0.718 ( -2.050 14.670 -0.569) 14.823 1.004 ( -1.060 8.042 -0.397) 8.122 1.110 ( -2.554 6.965 2.388) 7.793 1.237 ( 2.451 -2.877 -2.544) 4.556 1.338 ( -0.237 -1.306 -3.147) 3.415 1.406 ( 0.860 -3.079 2.091) 3.820 1.507 ( 1.903 -1.842 -2.049) 3.349 1.530 ( 4.990 -2.340 0.674) 5.552 1.631 ( 0.789 3.834 1.049) 4.052 1.891 ( -1.925 1.248 -1.328) 2.651 1.924 ( -0.208 -3.469 1.235) 3.688 2.123 ( 0.607 -3.424 -0.148) 3.480 2.152 ( 0.514 3.923 -1.364) 4.185 2.221 ( 0.423 0.719 1.063) 1.351 2.328 ( -0.393 -3.921 0.022) 3.940 2.492 ( -0.121 -3.086 0.447) 3.121 2.591 ( -1.009 -2.280 -0.256) 2.506 2.793 ( -2.513 3.338 2.030) 4.645 2.895 ( -0.935 3.713 0.805) 3.912 3.118 ( -2.602 2.283 -0.530) 3.502 3.400 ( -1.961 -6.417 0.034) 6.710 3.430 ( -0.465 -4.273 0.386) 4.315 3.703 ( 4.908 5.566 -1.766) 7.628 3.823 ( 0.061 -5.857 0.211) 5.861 4.204 ( -0.215 -3.586 0.391) 3.614 4.777 ( 0.208 0.732 -0.006) 0.761 4.803 ( -0.438 1.178 -0.334) 1.300 4.936 ( 0.186 7.570 0.603) 7.596 5.375 ( 6.046 8.650 -4.894) 11.633 5.942 ( 0.693 -5.414 -0.068) 5.459 6.072 ( -0.061 -3.928 -0.393) 3.948 6.766 ( 0.518 1.955 -0.157) 2.029 6.909 ( 0.415 -0.714 3.952) 4.038 7.046 ( -4.388 -2.235 -0.259) 4.931 7.243 ( -1.240 -3.978 1.028) 4.292 ======================= Grid point 84 (42/110) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 1.655 11.381 -2.119) 11.695 0.917 ( -2.552 10.862 -4.159) 11.907 1.112 ( 0.156 0.862 -2.816) 2.949 1.140 ( 0.502 3.005 -4.353) 5.313 1.270 ( 0.776 0.458 2.256) 2.429 1.354 ( 0.882 -0.361 2.387) 2.571 1.365 ( -1.304 -1.575 2.352) 3.116 1.456 ( -0.682 0.398 -0.969) 1.250 1.590 ( 1.175 -2.221 0.845) 2.651 1.714 ( -0.054 -4.440 -0.848) 4.521 1.843 ( 1.369 5.668 1.326) 5.980 1.905 ( -1.407 0.649 -0.347) 1.588 2.017 ( -0.676 -3.302 -0.848) 3.476 2.219 ( -0.158 0.094 -0.025) 0.186 2.232 ( 1.480 -0.829 1.120) 2.033 2.278 ( 0.501 -1.581 1.178) 2.034 2.429 ( -0.462 -2.588 -0.136) 2.632 2.513 ( -0.940 -3.287 -0.764) 3.503 2.878 ( 0.350 5.502 2.613) 6.101 3.002 ( 0.035 6.244 0.666) 6.280 3.127 ( -0.307 1.897 -1.015) 2.173 3.250 ( -0.658 -3.980 -1.709) 4.381 3.360 ( 0.787 -4.344 1.742) 4.746 3.665 ( 0.062 -8.249 0.291) 8.254 3.835 ( -0.316 4.374 -2.059) 4.845 4.114 ( -0.266 -4.451 -0.172) 4.463 4.795 ( -0.226 0.900 -0.161) 0.942 4.820 ( 0.314 0.444 0.002) 0.544 5.139 ( 0.804 9.813 1.829) 10.015 5.514 ( -0.505 4.273 -4.234) 6.037 5.832 ( 0.182 -5.532 -0.546) 5.562 5.971 ( -0.290 -5.120 -1.186) 5.264 6.828 ( 1.371 1.821 1.424) 2.688 6.917 ( -0.797 -0.860 3.453) 3.646 6.983 ( 0.168 -0.496 -0.300) 0.604 7.134 ( -1.259 -4.232 -0.502) 4.444 ======================= Grid point 85 (43/110) ======================= q-point: ( 0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -4.101 9.726 0.750) 10.581 0.862 ( 2.991 11.938 -5.054) 13.304 1.076 ( -0.470 1.022 -5.232) 5.352 1.124 ( 0.570 2.781 -3.611) 4.593 1.285 ( -0.197 -0.247 0.582) 0.662 1.324 ( -4.170 -2.779 1.874) 5.350 1.382 ( -1.638 -1.578 0.543) 2.339 1.423 ( -1.759 -0.732 3.276) 3.789 1.572 ( -1.901 -0.896 2.175) 3.024 1.684 ( -1.534 -5.303 -2.682) 6.137 1.893 ( 1.386 2.094 -1.538) 2.944 1.919 ( 2.843 5.173 2.543) 6.427 2.007 ( -0.019 -2.388 -0.800) 2.518 2.217 ( 0.080 0.462 -0.035) 0.470 2.264 ( 0.695 -0.778 0.929) 1.397 2.296 ( 0.701 -1.921 0.748) 2.177 2.438 ( 1.217 -3.143 0.747) 3.452 2.498 ( 0.200 -3.558 -0.889) 3.673 2.921 ( 1.598 5.563 2.849) 6.451 3.010 ( 0.188 6.342 0.368) 6.356 3.132 ( 1.590 2.275 -1.374) 3.097 3.241 ( 0.879 -3.724 -1.152) 3.995 3.389 ( 0.960 -4.899 1.312) 5.162 3.669 ( 0.062 -8.209 0.286) 8.215 3.786 ( -2.802 5.554 -2.088) 6.562 4.106 ( -0.352 -4.543 -0.267) 4.565 4.785 ( -0.578 0.942 -0.195) 1.122 4.829 ( 0.510 -0.030 0.053) 0.513 5.175 ( 1.296 9.882 2.761) 10.342 5.439 ( -3.379 7.032 -5.184) 9.367 5.828 ( -0.360 -6.091 0.520) 6.124 5.952 ( -0.681 -5.971 -1.580) 6.213 6.879 ( 2.048 1.626 2.831) 3.854 6.899 ( -1.257 0.733 0.198) 1.469 7.027 ( 2.223 -3.521 2.042) 4.638 7.106 ( -0.628 -3.880 -1.561) 4.229 ======================= Grid point 86 (44/110) ======================= q-point: ( 0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -4.997 6.371 1.783) 8.291 0.910 ( 4.095 9.105 -2.468) 10.284 1.033 ( -0.201 4.165 -4.456) 6.103 1.108 ( 0.188 1.703 -3.092) 3.535 1.205 ( -6.725 0.114 0.419) 6.739 1.285 ( -0.711 -3.393 -0.103) 3.468 1.351 ( 0.021 -3.881 -0.944) 3.994 1.441 ( -0.562 -2.268 3.601) 4.293 1.566 ( -1.402 0.352 2.841) 3.188 1.637 ( -1.039 -4.147 -2.000) 4.720 1.904 ( 1.081 -0.243 -0.776) 1.352 1.978 ( 1.157 7.257 1.120) 7.434 1.999 ( -0.058 -2.336 -0.569) 2.405 2.207 ( -0.833 2.117 -0.243) 2.288 2.292 ( 1.524 -3.242 0.545) 3.624 2.307 ( 0.133 -2.118 0.245) 2.137 2.472 ( 1.321 -2.210 0.776) 2.689 2.507 ( 1.022 -2.455 -0.317) 2.678 2.962 ( 0.652 5.395 2.052) 5.809 3.015 ( 0.255 6.182 0.061) 6.188 3.160 ( 2.088 2.338 -1.185) 3.351 3.265 ( 1.805 -3.570 -0.241) 4.008 3.412 ( 0.776 -5.416 0.416) 5.487 3.669 ( -0.266 -6.636 0.027) 6.641 3.719 ( -2.476 5.867 -1.040) 6.452 4.098 ( -0.281 -4.847 -0.127) 4.857 4.773 ( -0.491 0.972 -0.031) 1.090 4.837 ( 0.292 -0.577 -0.076) 0.651 5.226 ( 1.808 10.098 3.001) 10.689 5.331 ( -3.900 9.172 -4.410) 10.899 5.827 ( -0.373 -6.283 0.658) 6.329 5.928 ( -0.514 -7.050 -1.056) 7.147 6.871 ( -0.757 2.010 -1.134) 2.429 6.952 ( 2.280 -0.055 3.638) 4.294 7.045 ( -0.750 -3.263 -1.139) 3.536 7.114 ( 1.689 -3.984 0.974) 4.436 ======================= Grid point 87 (45/110) ======================= q-point: ( 0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -2.783 2.228 2.485) 4.346 0.959 ( 1.619 4.129 -1.217) 4.599 1.011 ( -0.036 7.923 -1.164) 8.009 1.094 ( 0.863 0.711 -1.239) 1.669 1.137 ( 0.251 1.432 -1.405) 2.022 1.267 ( -0.144 -3.391 -2.255) 4.075 1.352 ( -0.025 -3.005 -0.086) 3.006 1.444 ( -0.951 -3.099 1.833) 3.723 1.537 ( -2.763 0.756 0.616) 2.930 1.632 ( 0.729 -4.759 0.908) 4.899 1.931 ( 1.512 -0.652 1.237) 2.059 1.971 ( -0.569 4.433 -1.795) 4.816 2.003 ( -0.224 1.177 0.096) 1.202 2.193 ( -0.303 2.024 0.111) 2.050 2.305 ( -0.402 -2.894 -0.368) 2.945 2.315 ( 0.456 -2.931 0.139) 2.970 2.485 ( -0.148 -1.140 -0.283) 1.184 2.529 ( 1.026 -1.316 0.579) 1.766 2.972 ( -0.611 5.185 0.978) 5.312 3.022 ( 0.263 6.079 0.319) 6.093 3.190 ( 1.522 1.993 -0.495) 2.556 3.294 ( 0.927 -3.412 0.400) 3.558 3.421 ( 0.043 -5.847 -0.512) 5.870 3.658 ( -0.380 0.813 -0.132) 0.908 3.692 ( -0.284 -0.417 0.022) 0.505 4.095 ( 0.019 -5.091 0.139) 5.093 4.768 ( -0.081 0.964 0.243) 0.997 4.838 ( -0.002 -0.810 -0.298) 0.863 5.228 ( -2.673 10.343 -3.563) 11.261 5.297 ( 2.280 9.701 3.122) 10.443 5.817 ( -0.712 -6.576 -0.410) 6.627 5.925 ( 0.480 -7.251 0.330) 7.275 6.851 ( -0.319 2.215 -1.873) 2.918 6.982 ( -1.683 -2.203 0.617) 2.840 7.041 ( 1.628 -0.781 0.777) 1.966 7.151 ( 0.783 -3.946 2.006) 4.495 ======================= Grid point 88 (46/110) ======================= q-point: (-0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 1.767 5.282 2.865) 6.263 0.980 ( 2.916 -0.478 -2.242) 3.709 1.009 ( -0.096 8.734 0.863) 8.777 1.125 ( 2.897 0.270 -1.597) 3.319 1.165 ( 2.954 0.794 -2.192) 3.763 1.252 ( -0.557 -0.759 -0.508) 1.070 1.348 ( 0.054 -1.953 0.362) 1.986 1.437 ( -1.117 -3.610 1.857) 4.210 1.480 ( -2.649 1.011 -1.063) 3.028 1.667 ( 1.864 -6.364 1.481) 6.794 1.935 ( -1.419 5.947 -1.682) 6.341 1.980 ( 0.292 1.212 1.922) 2.291 1.989 ( 0.773 -0.853 -0.849) 1.431 2.200 ( 0.741 1.937 0.519) 2.138 2.281 ( -1.719 -2.682 -1.215) 3.409 2.312 ( -0.606 -1.941 -0.324) 2.060 2.469 ( -1.042 -0.839 -0.402) 1.397 2.548 ( 0.267 -1.578 1.021) 1.899 2.956 ( -1.600 5.022 0.511) 5.296 3.025 ( -0.209 6.106 0.389) 6.122 3.206 ( 0.210 1.472 -0.030) 1.487 3.303 ( -0.303 -3.591 0.922) 3.720 3.403 ( -1.215 -5.900 -1.237) 6.150 3.662 ( 0.418 -3.721 -0.041) 3.745 3.702 ( 1.605 3.843 0.327) 4.177 4.101 ( 0.349 -5.127 0.325) 5.149 4.774 ( 0.360 0.940 0.447) 1.101 4.833 ( -0.201 -0.614 -0.498) 0.816 5.163 ( -1.752 10.213 -2.443) 10.646 5.374 ( 3.480 9.253 2.299) 10.150 5.801 ( -0.319 -6.938 -0.692) 6.980 5.945 ( 1.027 -6.501 0.736) 6.622 6.832 ( -0.256 2.236 -2.021) 3.025 6.940 ( -2.062 -1.416 -0.751) 2.612 7.073 ( 0.084 -1.183 1.922) 2.258 7.171 ( -0.260 -3.723 2.108) 4.287 ======================= Grid point 89 (47/110) ======================= q-point: (-0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 3.224 10.638 1.606) 11.231 0.998 ( -0.116 10.292 -0.190) 10.294 1.054 ( 4.273 -1.505 -2.353) 5.105 1.168 ( 3.148 -2.078 -5.691) 6.827 1.207 ( 1.933 2.390 1.428) 3.389 1.240 ( 0.863 -0.616 1.037) 1.483 1.369 ( 0.631 -1.863 0.409) 2.009 1.418 ( -1.313 -1.712 2.721) 3.472 1.456 ( 1.087 -0.974 -1.197) 1.888 1.711 ( 1.527 -6.484 0.611) 6.689 1.885 ( -2.403 8.621 -1.414) 9.060 1.962 ( -0.996 0.025 0.268) 1.032 2.036 ( 1.632 -1.686 1.444) 2.755 2.221 ( 0.172 0.637 -0.798) 1.036 2.227 ( -1.711 -0.392 -0.577) 1.848 2.291 ( -1.165 -1.693 -0.489) 2.113 2.449 ( -0.869 -1.224 0.272) 1.525 2.552 ( -0.621 -2.454 0.948) 2.703 2.920 ( -2.473 4.976 0.597) 5.589 3.018 ( -0.768 6.130 0.280) 6.185 3.194 ( -1.428 1.167 -0.103) 1.847 3.300 ( -0.804 -4.204 1.186) 4.442 3.363 ( -1.670 -5.087 -1.424) 5.540 3.664 ( -0.041 -7.691 -0.038) 7.691 3.759 ( 3.684 6.197 0.022) 7.209 4.111 ( 0.378 -4.954 0.304) 4.978 4.786 ( 0.503 0.906 0.396) 1.109 4.825 ( -0.266 -0.087 -0.515) 0.586 5.128 ( -0.696 10.011 -1.037) 10.089 5.456 ( 3.907 7.312 0.350) 8.298 5.801 ( 0.725 -6.492 -0.350) 6.542 5.968 ( 0.875 -5.652 0.237) 5.725 6.814 ( -0.230 2.162 -1.431) 2.603 6.903 ( -1.350 -0.683 0.130) 1.518 7.065 ( -2.095 -1.214 1.377) 2.785 7.172 ( -0.965 -3.812 1.632) 4.257 ======================= Grid point 90 (48/110) ======================= q-point: (-0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 1.968 12.050 -0.942) 12.246 0.979 ( -1.110 9.494 -2.844) 9.972 1.101 ( 2.515 2.252 -2.130) 3.992 1.165 ( 0.486 0.412 -4.308) 4.355 1.228 ( 0.654 2.598 3.499) 4.407 1.324 ( 3.670 -2.206 -0.612) 4.325 1.355 ( -1.227 -0.731 2.344) 2.744 1.455 ( 1.493 -2.325 0.226) 2.772 1.503 ( 5.224 -1.640 -0.117) 5.476 1.721 ( -0.413 -2.862 -0.327) 2.910 1.841 ( -1.334 5.110 0.238) 5.287 1.944 ( -1.819 1.242 0.929) 2.390 2.046 ( -1.246 -3.778 -0.430) 4.001 2.191 ( 0.781 0.095 -0.714) 1.062 2.236 ( -0.272 0.197 0.569) 0.660 2.269 ( -0.590 -1.782 0.179) 1.885 2.440 ( -0.519 -1.637 0.393) 1.762 2.537 ( -1.216 -2.908 0.106) 3.154 2.881 ( -2.006 5.123 1.445) 5.688 3.005 ( -0.684 6.160 0.395) 6.211 3.156 ( -1.928 1.335 -0.512) 2.400 3.282 ( -1.320 -4.713 -0.888) 4.975 3.341 ( -0.076 -3.908 0.835) 3.997 3.663 ( -0.028 -8.135 0.140) 8.136 3.821 ( 2.744 4.804 -1.063) 5.633 4.117 ( 0.046 -4.668 0.088) 4.669 4.795 ( 0.233 0.892 0.059) 0.924 4.818 ( -0.067 0.408 -0.228) 0.472 5.121 ( 0.163 9.864 0.468) 9.877 5.515 ( 2.561 4.496 -2.122) 5.593 5.820 ( 1.334 -5.588 -0.469) 5.764 5.978 ( 0.233 -5.068 -0.535) 5.102 6.808 ( 0.304 2.045 -0.119) 2.071 6.896 ( -0.121 -0.696 2.042) 2.160 7.020 ( -2.948 -0.367 0.429) 3.001 7.158 ( -1.307 -4.111 0.680) 4.367 ======================= Grid point 91 (49/110) ======================= q-point: ( 0.00 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 1.302 4.459 -5.120) 6.914 1.033 ( 1.537 0.698 -7.191) 7.387 1.157 ( 0.331 4.907 -2.419) 5.481 1.230 ( -0.359 1.725 -1.725) 2.466 1.300 ( -0.317 1.003 3.004) 3.183 1.309 ( -1.964 1.078 2.020) 3.016 1.367 ( -1.141 0.270 2.942) 3.167 1.454 ( -1.414 -3.047 -1.324) 3.611 1.524 ( 2.373 -0.730 0.878) 2.633 1.596 ( 0.967 -5.205 0.516) 5.319 1.906 ( -0.976 0.490 -0.399) 1.163 1.928 ( -0.735 -1.328 -0.959) 1.795 2.045 ( 0.366 7.097 1.254) 7.216 2.168 ( -0.338 -4.288 -0.264) 4.309 2.236 ( 1.686 0.553 1.375) 2.245 2.253 ( 0.805 -1.062 1.650) 2.121 2.406 ( -1.181 0.505 -0.985) 1.619 2.445 ( -1.355 -2.968 -0.869) 3.377 2.995 ( 0.611 5.426 1.744) 5.732 3.076 ( 0.432 -1.146 0.728) 1.425 3.159 ( -0.066 1.753 -0.638) 1.866 3.201 ( -0.167 -1.696 -0.479) 1.770 3.330 ( 0.229 3.778 0.336) 3.800 3.483 ( 0.017 -9.037 0.154) 9.038 3.926 ( -0.196 4.494 -1.126) 4.637 4.020 ( -0.159 -4.599 -0.508) 4.629 4.812 ( -0.137 0.727 -0.124) 0.750 4.822 ( 0.074 -0.218 -0.084) 0.245 5.343 ( 0.689 9.678 1.726) 9.855 5.511 ( 0.185 -5.356 0.475) 5.380 5.782 ( -0.271 1.769 -2.565) 3.128 5.864 ( -0.479 -5.065 -2.114) 5.509 6.864 ( 1.020 1.660 1.495) 2.456 6.895 ( 0.650 -1.351 2.216) 2.675 6.997 ( -1.251 1.845 -0.590) 2.306 7.053 ( -1.239 -3.454 -0.535) 3.708 ======================= Grid point 92 (50/110) ======================= q-point: ( 0.14 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -0.792 5.261 -3.922) 6.609 1.023 ( 3.010 1.695 -7.375) 8.144 1.140 ( -0.235 5.011 -1.797) 5.328 1.204 ( -1.406 4.862 -3.213) 5.995 1.236 ( -5.399 -3.054 1.328) 6.343 1.300 ( -1.739 -0.213 1.677) 2.426 1.354 ( -5.497 -2.362 -0.766) 6.032 1.375 ( -1.426 -3.007 3.692) 4.971 1.553 ( 0.021 0.458 1.851) 1.907 1.598 ( -1.000 -3.225 0.744) 3.457 1.900 ( 0.512 0.848 -0.902) 1.340 1.937 ( 1.219 -2.554 -1.062) 3.023 2.076 ( 1.825 6.157 1.124) 6.519 2.176 ( 1.349 -3.643 0.334) 3.899 2.267 ( -0.740 0.476 0.898) 1.257 2.275 ( 0.380 -0.395 1.443) 1.544 2.400 ( 1.660 -0.224 -0.447) 1.733 2.429 ( 1.030 -2.787 -1.130) 3.179 3.033 ( 1.658 4.903 1.790) 5.476 3.096 ( 0.800 0.108 0.276) 0.853 3.170 ( 1.740 1.098 -0.431) 2.103 3.202 ( 0.729 -0.534 -0.519) 1.042 3.338 ( 0.290 2.632 0.391) 2.677 3.485 ( 0.068 -9.107 0.157) 9.109 3.900 ( -1.496 5.359 -1.175) 5.686 4.007 ( -0.716 -5.032 -0.552) 5.113 4.805 ( -0.411 0.972 -0.141) 1.065 4.822 ( -0.027 -0.604 -0.065) 0.608 5.376 ( 1.158 9.178 2.564) 9.600 5.512 ( -0.431 -1.925 -0.292) 1.994 5.744 ( -1.572 0.120 -1.872) 2.447 5.825 ( -1.598 -5.912 -2.711) 6.698 6.903 ( 1.315 1.097 2.342) 2.901 6.920 ( -0.065 0.157 2.272) 2.279 6.987 ( 0.946 0.279 -0.786) 1.261 7.031 ( -0.087 -3.227 -1.424) 3.529 ======================= Grid point 93 (51/110) ======================= q-point: ( 0.29 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -6.136 8.164 -1.374) 10.305 1.040 ( 2.900 -2.070 -6.021) 6.997 1.093 ( -6.768 0.386 -0.199) 6.782 1.125 ( -0.683 0.989 -0.667) 1.374 1.179 ( 0.499 3.864 -2.562) 4.662 1.272 ( 1.069 -3.695 -2.361) 4.513 1.303 ( -1.651 2.656 1.820) 3.618 1.376 ( -1.662 -3.889 3.478) 5.475 1.557 ( -1.005 -0.466 1.950) 2.243 1.576 ( -1.696 -1.902 0.497) 2.596 1.908 ( 0.899 1.089 -0.318) 1.448 1.946 ( 0.511 -2.429 -0.695) 2.578 2.109 ( 0.494 5.298 0.820) 5.384 2.208 ( 0.694 -4.536 1.008) 4.698 2.245 ( -0.997 1.516 -0.068) 1.816 2.274 ( -0.457 -1.343 0.097) 1.422 2.448 ( 2.624 -0.005 0.261) 2.637 2.466 ( 2.632 -1.554 -0.334) 3.074 3.068 ( 0.796 4.327 1.018) 4.516 3.105 ( 0.470 1.437 -0.417) 1.568 3.212 ( 2.430 -0.189 -0.163) 2.443 3.222 ( 1.535 0.830 -0.317) 1.774 3.345 ( 0.119 1.680 0.165) 1.692 3.487 ( 0.078 -9.159 0.092) 9.159 3.863 ( -1.478 6.616 -0.667) 6.812 3.989 ( -0.702 -5.717 -0.306) 5.768 4.797 ( -0.393 1.220 -0.023) 1.282 4.820 ( -0.115 -1.022 -0.057) 1.030 5.422 ( 1.508 8.097 2.792) 8.696 5.482 ( -1.784 4.056 -2.109) 4.908 5.713 ( -0.881 -3.120 -0.013) 3.242 5.775 ( -1.436 -7.143 -2.050) 7.569 6.911 ( -0.486 1.827 -0.489) 1.953 6.945 ( 0.005 -1.190 2.158) 2.465 7.007 ( 1.468 0.314 -0.226) 1.518 7.045 ( 1.711 -2.799 0.632) 3.341 ======================= Grid point 94 (52/110) ======================= q-point: ( 0.43 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -3.398 7.750 0.486) 8.476 0.950 ( -4.492 -7.224 -1.009) 8.567 1.088 ( 3.820 2.269 -4.570) 6.374 1.125 ( 1.562 -0.339 -2.240) 2.752 1.196 ( 1.108 7.533 -0.261) 7.619 1.278 ( 0.358 1.549 -0.059) 1.591 1.310 ( 1.470 -1.118 1.080) 2.140 1.360 ( -2.142 -4.770 2.570) 5.826 1.537 ( -2.364 -0.709 0.605) 2.542 1.547 ( -1.135 -2.535 0.117) 2.780 1.930 ( 1.057 0.575 0.793) 1.441 1.951 ( 0.429 -1.531 -0.241) 1.608 2.107 ( -0.709 4.835 0.051) 4.887 2.200 ( -1.230 -3.590 0.629) 3.847 2.248 ( 0.379 0.396 0.375) 0.665 2.275 ( 0.383 -1.507 0.182) 1.565 2.483 ( 0.832 0.771 -0.085) 1.137 2.505 ( 1.347 -1.149 0.066) 1.772 3.076 ( -0.269 4.329 0.139) 4.339 3.112 ( 0.431 1.512 -0.258) 1.593 3.244 ( 0.946 -0.283 -0.333) 1.042 3.248 ( 1.007 0.747 -0.126) 1.260 3.344 ( -0.172 1.508 -0.208) 1.532 3.489 ( -0.003 -9.153 0.005) 9.153 3.842 ( -0.287 7.308 -0.045) 7.314 3.980 ( -0.117 -6.129 0.032) 6.131 4.792 ( -0.091 1.286 0.162) 1.299 4.818 ( -0.064 -1.159 -0.061) 1.163 5.423 ( -2.238 7.849 -2.659) 8.584 5.469 ( 1.460 5.444 2.006) 5.983 5.696 ( -0.678 -3.511 -0.620) 3.629 5.764 ( 0.847 -7.741 0.820) 7.830 6.894 ( -0.453 2.019 -1.465) 2.535 6.936 ( -1.051 -2.144 -0.561) 2.452 7.044 ( 1.255 1.075 1.955) 2.560 7.083 ( 1.012 -2.656 1.948) 3.445 ======================= Grid point 95 (53/110) ======================= q-point: (-0.43 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 4.812 6.077 1.519) 7.899 0.920 ( 2.698 -4.910 -1.942) 5.930 1.121 ( 2.581 0.363 -4.398) 5.112 1.140 ( 1.875 -0.966 -4.361) 4.845 1.201 ( -0.492 8.006 2.163) 8.308 1.308 ( 1.473 2.865 1.134) 3.415 1.334 ( -1.121 -1.791 2.547) 3.309 1.355 ( 0.856 -2.168 2.583) 3.480 1.486 ( -2.626 -0.246 -1.118) 2.864 1.531 ( -0.137 -5.606 -0.626) 5.642 1.951 ( 0.268 0.134 1.258) 1.293 1.966 ( 1.120 -1.130 0.301) 1.620 2.091 ( -0.775 5.296 -0.526) 5.378 2.186 ( -0.536 -3.985 0.042) 4.021 2.252 ( -0.243 1.132 0.562) 1.287 2.280 ( -0.239 -1.361 0.378) 1.433 2.479 ( -1.066 1.495 -0.002) 1.836 2.515 ( -0.447 -1.733 0.417) 1.837 3.063 ( -1.089 4.828 -0.349) 4.962 3.114 ( -0.117 1.005 -0.192) 1.030 3.243 ( -0.846 0.179 -0.366) 0.939 3.250 ( -0.608 -1.303 -0.027) 1.438 3.337 ( -0.306 2.718 -0.439) 2.770 3.487 ( -0.125 -9.086 -0.039) 9.087 3.852 ( 1.228 7.013 0.248) 7.124 3.986 ( 0.617 -6.019 0.213) 6.054 4.796 ( 0.268 1.134 0.286) 1.200 4.817 ( 0.072 -0.938 -0.091) 0.945 5.368 ( -1.629 9.317 -2.046) 9.677 5.498 ( 0.566 -0.189 0.464) 0.756 5.698 ( 1.238 -0.036 0.154) 1.248 5.802 ( 1.881 -7.137 1.319) 7.498 6.874 ( -0.531 1.840 -1.584) 2.485 6.909 ( -1.143 -1.588 -0.979) 2.188 7.069 ( -0.313 0.831 2.287) 2.453 7.105 ( -0.273 -2.554 2.133) 3.339 ======================= Grid point 96 (54/110) ======================= q-point: (-0.29 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 6.542 6.309 0.689) 9.115 1.015 ( 7.430 -2.106 -2.044) 7.989 1.109 ( 0.554 1.148 -6.015) 6.149 1.155 ( 4.003 -2.709 -3.945) 6.239 1.225 ( 0.771 5.786 2.739) 6.448 1.305 ( -2.080 1.200 3.559) 4.294 1.368 ( 1.122 -0.159 1.719) 2.059 1.386 ( 0.665 2.752 2.706) 3.916 1.433 ( -0.925 -1.261 -2.533) 2.977 1.540 ( 1.390 -8.682 -0.463) 8.804 1.962 ( -0.230 0.530 1.263) 1.389 1.986 ( 0.435 -1.304 0.480) 1.456 2.069 ( -1.266 6.274 -0.283) 6.406 2.172 ( -0.768 -3.710 -0.595) 3.835 2.246 ( -0.724 0.952 0.113) 1.202 2.267 ( -1.239 -0.985 -0.083) 1.585 2.454 ( -1.522 1.556 0.698) 2.286 2.500 ( -1.428 -2.567 0.853) 3.059 3.030 ( -1.956 5.336 -0.326) 5.692 3.102 ( -0.950 0.071 -0.314) 1.003 3.211 ( -1.981 0.017 -0.281) 2.001 3.232 ( -1.109 -2.250 0.029) 2.508 3.329 ( -0.173 4.130 -0.313) 4.145 3.484 ( -0.141 -9.014 -0.002) 9.015 3.887 ( 2.030 5.906 0.038) 6.245 4.003 ( 0.943 -5.450 0.113) 5.532 4.804 ( 0.398 0.863 0.235) 0.979 4.819 ( 0.146 -0.504 -0.127) 0.540 5.335 ( -0.739 9.805 -0.874) 9.872 5.503 ( 0.054 -4.680 -0.147) 4.683 5.739 ( 2.602 2.598 0.031) 3.677 5.845 ( 1.829 -6.118 0.410) 6.398 6.854 ( -0.458 1.720 -0.980) 2.031 6.884 ( -0.796 -1.185 -0.374) 1.476 7.063 ( -1.763 0.987 1.754) 2.676 7.103 ( -1.313 -2.767 1.629) 3.469 ======================= Grid point 97 (55/110) ======================= q-point: (-0.14 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 1.868 5.847 -3.628) 7.130 1.061 ( 0.884 -0.670 -6.508) 6.602 1.134 ( 4.363 3.919 -2.407) 6.340 1.231 ( 2.022 -1.958 -0.251) 2.826 1.267 ( 2.296 2.266 2.233) 3.923 1.300 ( -0.593 2.896 3.521) 4.598 1.366 ( -0.823 1.119 1.161) 1.811 1.432 ( 3.386 0.297 -2.160) 4.027 1.452 ( 3.121 -1.681 1.489) 3.845 1.568 ( 1.352 -8.329 0.379) 8.447 1.943 ( -2.154 1.232 -0.107) 2.484 1.978 ( -2.223 -2.553 0.100) 3.386 2.042 ( -1.125 8.149 0.866) 8.271 2.165 ( 0.548 -3.341 0.067) 3.387 2.228 ( -1.023 -0.093 -0.220) 1.051 2.242 ( -0.723 -1.085 0.222) 1.322 2.433 ( -1.256 1.013 0.402) 1.663 2.476 ( -1.549 -2.835 0.370) 3.251 2.995 ( -1.463 5.579 0.611) 5.800 3.079 ( -1.037 -1.043 0.082) 1.473 3.176 ( -1.273 1.060 -0.363) 1.695 3.213 ( -0.777 -2.366 -0.190) 2.497 3.326 ( 0.024 4.450 0.036) 4.450 3.482 ( -0.061 -8.995 0.086) 8.995 3.920 ( 1.420 4.758 -0.565) 4.997 4.018 ( 0.584 -4.805 -0.205) 4.845 4.812 ( 0.209 0.680 0.029) 0.712 4.821 ( 0.135 -0.178 -0.109) 0.249 5.328 ( 0.070 9.883 0.487) 9.896 5.504 ( 0.165 -6.087 0.210) 6.093 5.781 ( 1.898 2.531 -1.413) 3.464 5.871 ( 0.902 -5.205 -0.930) 5.364 6.847 ( 0.118 1.723 0.171) 1.736 6.877 ( -0.018 -1.179 0.829) 1.441 7.032 ( -2.220 1.526 0.721) 2.788 7.081 ( -1.671 -3.182 0.653) 3.653 ======================= Grid point 126 (56/110) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -3.146 0.000 10.479) 10.941 0.665 ( 2.632 0.000 14.580) 14.816 0.817 ( 7.251 0.000 12.948) 14.840 0.864 ( 0.269 0.000 -4.244) 4.253 1.202 ( -1.312 0.000 -10.029) 10.115 1.301 ( 2.612 0.000 0.033) 2.612 1.489 ( -1.377 0.000 -1.731) 2.212 1.548 ( -2.387 0.000 0.139) 2.391 1.620 ( -1.367 0.000 -1.121) 1.768 1.666 ( -0.738 0.000 -8.699) 8.731 1.799 ( 4.091 0.000 4.283) 5.923 1.955 ( -3.160 0.000 -2.930) 4.310 2.063 ( 1.886 0.000 2.111) 2.831 2.194 ( -1.393 0.000 -1.458) 2.017 2.242 ( 0.830 0.000 1.362) 1.595 2.438 ( 0.191 0.000 0.008) 0.191 2.602 ( -0.219 0.000 0.290) 0.364 2.664 ( 1.151 0.000 0.653) 1.323 2.772 ( -0.645 0.000 3.549) 3.607 2.938 ( -0.486 0.000 -2.273) 2.324 2.986 ( -3.232 0.000 -1.402) 3.523 3.160 ( -0.214 0.000 -0.278) 0.351 3.638 ( -0.682 0.000 1.392) 1.550 3.685 ( 2.684 0.000 -0.223) 2.693 3.967 ( 0.086 0.000 0.439) 0.447 4.254 ( -0.018 0.000 -0.238) 0.239 4.716 ( 0.271 0.000 -0.178) 0.324 4.766 ( -0.044 0.000 0.036) 0.057 4.822 ( -1.464 0.000 -0.063) 1.465 4.841 ( -0.271 0.000 0.215) 0.347 6.067 ( 0.101 0.000 0.400) 0.413 6.145 ( -0.033 0.000 -0.403) 0.404 6.796 ( 2.777 0.000 2.806) 3.948 6.950 ( -3.571 0.000 -2.527) 4.375 7.316 ( -0.862 0.000 0.209) 0.887 7.345 ( 4.132 0.000 0.173) 4.136 ======================= Grid point 127 (57/110) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.339 0.000 10.402) 10.407 0.835 ( 4.994 0.000 11.815) 12.827 0.846 ( 1.064 0.000 -6.859) 6.941 0.972 ( -0.063 0.000 1.131) 1.132 1.099 ( -1.970 0.000 -10.217) 10.405 1.359 ( 3.302 0.000 7.475) 8.172 1.420 ( -3.193 0.000 -3.905) 5.044 1.479 ( -1.200 0.000 -0.405) 1.266 1.575 ( -2.702 0.000 0.208) 2.710 1.647 ( 1.742 0.000 -5.391) 5.665 1.864 ( -2.778 0.000 -3.392) 4.385 1.905 ( 2.944 0.000 3.512) 4.582 2.068 ( -2.779 0.000 -0.402) 2.808 2.154 ( -1.316 0.000 0.104) 1.320 2.256 ( 0.049 0.000 0.099) 0.110 2.448 ( 0.780 0.000 -0.129) 0.790 2.603 ( 0.034 0.000 0.403) 0.405 2.678 ( 0.381 0.000 -0.516) 0.641 2.803 ( 0.304 0.000 3.199) 3.214 2.891 ( -0.614 0.000 1.679) 1.788 3.013 ( 3.351 0.000 -1.739) 3.775 3.151 ( -0.566 0.000 0.001) 0.566 3.620 ( -2.370 0.000 0.927) 2.545 3.712 ( 1.504 0.000 -1.105) 1.867 3.971 ( 0.105 0.000 0.206) 0.231 4.253 ( 0.028 0.000 -0.138) 0.141 4.715 ( -0.163 0.000 -0.385) 0.418 4.764 ( -0.225 0.000 0.047) 0.230 4.826 ( 1.205 0.000 0.783) 1.437 4.839 ( -0.100 0.000 0.407) 0.419 6.071 ( 0.079 0.000 0.191) 0.207 6.143 ( 0.087 0.000 -0.254) 0.269 6.821 ( -2.365 0.000 -1.028) 2.579 6.931 ( 3.338 0.000 1.983) 3.883 7.237 ( -4.752 0.000 -1.135) 4.885 7.418 ( 1.917 0.000 -0.609) 2.011 ======================= Grid point 128 (58/110) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 2.873 0.000 8.433) 8.909 0.750 ( -2.802 0.000 -10.856) 11.211 0.953 ( -1.479 0.000 -7.157) 7.308 0.953 ( 0.550 0.000 -0.623) 0.831 1.039 ( 4.018 0.000 7.187) 8.234 1.333 ( -3.131 0.000 -4.175) 5.218 1.439 ( -1.555 0.000 2.470) 2.918 1.528 ( -2.525 0.000 0.800) 2.649 1.544 ( 5.677 0.000 2.298) 6.124 1.637 ( 1.566 0.000 -3.405) 3.747 1.778 ( -2.704 0.000 -4.661) 5.389 1.976 ( -4.563 0.000 -1.991) 4.979 1.986 ( 2.214 0.000 3.929) 4.510 2.141 ( -1.046 0.000 0.976) 1.431 2.248 ( -0.378 0.000 -1.134) 1.196 2.460 ( 0.509 0.000 -0.480) 0.700 2.610 ( 0.283 0.000 0.592) 0.656 2.684 ( 0.780 0.000 -0.787) 1.108 2.815 ( 0.116 0.000 1.353) 1.358 2.921 ( -0.653 0.000 5.149) 5.190 3.059 ( 2.975 0.000 -1.997) 3.584 3.142 ( -0.519 0.000 0.341) 0.621 3.575 ( -2.439 0.000 0.955) 2.619 3.738 ( 1.951 0.000 -1.189) 2.285 3.973 ( 0.003 0.000 0.004) 0.005 4.254 ( 0.089 0.000 -0.020) 0.091 4.706 ( -0.351 0.000 -0.609) 0.703 4.759 ( -0.235 0.000 0.099) 0.255 4.842 ( 0.013 0.000 0.603) 0.603 4.862 ( 1.518 0.000 1.132) 1.894 6.071 ( -0.037 0.000 -0.078) 0.086 6.145 ( 0.198 0.000 -0.052) 0.205 6.759 ( -2.245 0.000 -2.206) 3.147 7.029 ( 4.246 0.000 1.449) 4.487 7.136 ( -4.347 0.000 -1.205) 4.511 7.427 ( -0.454 0.000 0.549) 0.712 ======================= Grid point 129 (59/110) ======================= q-point: (-0.57 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -2.257 0.000 -8.489) 8.784 0.786 ( 4.505 0.000 5.698) 7.264 0.812 ( -5.757 0.000 -7.042) 9.096 0.998 ( 3.355 0.000 2.023) 3.918 1.203 ( 6.063 0.000 6.934) 9.211 1.234 ( -4.385 0.000 -3.714) 5.746 1.384 ( -3.943 0.000 -3.340) 5.167 1.493 ( -1.425 0.000 -0.139) 1.432 1.560 ( -0.720 0.000 -2.594) 2.692 1.703 ( -1.596 0.000 -4.495) 4.770 1.715 ( 4.207 0.000 0.707) 4.266 1.906 ( -1.107 0.000 -0.966) 1.469 2.042 ( 0.975 0.000 3.281) 3.423 2.124 ( -0.947 0.000 0.139) 0.957 2.231 ( -0.414 0.000 -1.366) 1.428 2.458 ( -0.129 0.000 -0.870) 0.880 2.620 ( 0.194 0.000 0.697) 0.724 2.692 ( 0.434 0.000 -0.420) 0.604 2.839 ( 1.095 0.000 2.161) 2.423 2.914 ( -2.773 0.000 2.807) 3.946 3.102 ( 2.448 0.000 -0.582) 2.517 3.138 ( -0.080 0.000 0.484) 0.490 3.551 ( -0.993 0.000 1.372) 1.694 3.759 ( 0.891 0.000 -1.284) 1.563 3.971 ( -0.202 0.000 0.025) 0.203 4.256 ( 0.116 0.000 0.020) 0.118 4.696 ( -0.160 0.000 -0.665) 0.684 4.757 ( -0.061 0.000 0.154) 0.165 4.847 ( -0.009 0.000 0.644) 0.644 4.894 ( 0.958 0.000 1.111) 1.467 6.069 ( -0.142 0.000 -0.166) 0.218 6.149 ( 0.198 0.000 0.010) 0.199 6.712 ( -1.048 0.000 -2.109) 2.355 7.019 ( -2.748 0.000 -3.557) 4.495 7.141 ( 2.568 0.000 2.931) 3.897 7.420 ( -0.933 0.000 1.368) 1.656 ======================= Grid point 130 (60/110) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -4.448 0.000 -6.702) 8.044 0.655 ( -7.211 0.000 -1.086) 7.293 0.881 ( -0.150 0.000 5.844) 5.846 1.076 ( -0.639 0.000 -1.453) 1.587 1.139 ( -0.063 0.000 0.321) 0.328 1.283 ( -1.353 0.000 -3.819) 4.052 1.349 ( 4.671 0.000 2.890) 5.492 1.471 ( 0.222 0.000 -1.082) 1.105 1.538 ( -0.224 0.000 -0.694) 0.729 1.661 ( 0.147 0.000 -3.119) 3.123 1.755 ( 0.531 0.000 -1.288) 1.393 1.911 ( 1.699 0.000 -1.296) 2.137 2.069 ( -0.099 0.000 2.110) 2.112 2.126 ( 1.427 0.000 0.176) 1.438 2.214 ( -0.543 0.000 -0.756) 0.931 2.447 ( -0.273 0.000 -0.676) 0.729 2.624 ( -0.301 0.000 0.568) 0.643 2.691 ( -0.418 0.000 -0.080) 0.425 2.860 ( -3.000 0.000 2.342) 3.806 2.891 ( 1.103 0.000 2.005) 2.288 3.142 ( 2.332 0.000 -1.178) 2.612 3.145 ( 0.398 0.000 0.302) 0.500 3.549 ( -0.483 0.000 1.563) 1.636 3.749 ( -1.082 0.000 -1.216) 1.628 3.966 ( -0.356 0.000 0.193) 0.405 4.258 ( 0.087 0.000 -0.046) 0.098 4.692 ( 0.256 0.000 -0.531) 0.590 4.759 ( 0.105 0.000 0.121) 0.160 4.850 ( -0.124 0.000 0.530) 0.544 4.914 ( 0.523 0.000 0.486) 0.714 6.065 ( -0.183 0.000 -0.043) 0.188 6.152 ( 0.113 0.000 -0.077) 0.137 6.690 ( 0.090 0.000 -1.310) 1.313 6.956 ( -1.823 0.000 -0.869) 2.020 7.193 ( 1.319 0.000 0.423) 1.385 7.412 ( -0.996 0.000 1.683) 1.956 ======================= Grid point 131 (61/110) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -5.180 0.000 1.262) 5.332 0.545 ( -5.932 0.000 7.386) 9.473 0.819 ( -9.377 0.000 6.319) 11.307 1.004 ( -3.091 0.000 -2.755) 4.140 1.162 ( 3.060 0.000 -3.345) 4.533 1.355 ( 6.391 0.000 2.606) 6.902 1.364 ( -0.619 0.000 -6.086) 6.117 1.539 ( 0.383 0.000 -0.150) 0.412 1.540 ( 4.930 0.000 3.198) 5.877 1.659 ( 1.090 0.000 -1.540) 1.886 1.745 ( 0.261 0.000 -1.454) 1.478 1.943 ( 2.652 0.000 -1.186) 2.905 2.067 ( -1.269 0.000 0.570) 1.391 2.171 ( 2.576 0.000 0.135) 2.580 2.203 ( -0.224 0.000 0.249) 0.336 2.440 ( -0.173 0.000 -0.063) 0.185 2.617 ( -0.633 0.000 0.346) 0.722 2.673 ( -1.306 0.000 -0.244) 1.329 2.811 ( -2.943 0.000 1.506) 3.305 2.929 ( 0.099 0.000 3.371) 3.373 3.155 ( 0.537 0.000 -0.056) 0.540 3.169 ( 2.106 0.000 -4.334) 4.819 3.556 ( 0.365 0.000 1.847) 1.882 3.702 ( -3.005 0.000 -0.304) 3.020 3.962 ( -0.254 0.000 0.366) 0.446 4.258 ( 0.026 0.000 -0.163) 0.165 4.698 ( 0.594 0.000 -0.316) 0.673 4.762 ( 0.155 0.000 0.044) 0.161 4.850 ( -0.262 0.000 0.344) 0.432 4.916 ( -0.373 0.000 -0.988) 1.056 6.062 ( -0.133 0.000 0.184) 0.227 6.152 ( 0.008 0.000 -0.236) 0.236 6.698 ( 1.175 0.000 0.027) 1.176 6.952 ( 1.083 0.000 2.681) 2.892 7.195 ( -0.544 0.000 -1.719) 1.803 7.402 ( -1.427 0.000 1.692) 2.214 ======================= Grid point 132 (62/110) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 3.056 0.000 12.697) 13.060 0.549 ( -1.585 0.000 13.928) 14.018 0.705 ( -6.486 0.000 10.573) 12.404 0.919 ( -2.339 0.000 -4.864) 5.397 1.228 ( 4.542 0.000 -0.288) 4.552 1.291 ( -1.157 0.000 -8.672) 8.748 1.476 ( 4.385 0.000 0.034) 4.385 1.541 ( -0.099 0.000 0.519) 0.528 1.631 ( 1.913 0.000 -1.155) 2.234 1.694 ( 3.211 0.000 3.421) 4.692 1.744 ( 0.581 0.000 -5.178) 5.211 1.997 ( 3.151 0.000 0.901) 3.277 2.026 ( -2.586 0.000 -1.353) 2.918 2.206 ( 1.008 0.000 -0.684) 1.218 2.214 ( 0.743 0.000 1.377) 1.564 2.438 ( -0.159 0.000 0.200) 0.256 2.608 ( -0.518 0.000 0.236) 0.569 2.650 ( -0.634 0.000 0.406) 0.753 2.777 ( -1.898 0.000 2.319) 2.997 2.937 ( -0.798 0.000 1.856) 2.020 3.122 ( -3.641 0.000 -7.063) 7.946 3.162 ( 0.264 0.000 -0.307) 0.405 3.606 ( 3.449 0.000 2.065) 4.020 3.651 ( -2.096 0.000 1.467) 2.559 3.963 ( -0.016 0.000 0.479) 0.480 4.257 ( -0.019 0.000 -0.246) 0.247 4.708 ( 0.605 0.000 -0.160) 0.626 4.765 ( 0.111 0.000 0.024) 0.114 4.846 ( -0.337 0.000 0.201) 0.392 4.876 ( -2.590 0.000 -1.861) 3.189 6.063 ( -0.005 0.000 0.379) 0.379 6.149 ( -0.058 0.000 -0.377) 0.381 6.733 ( 1.985 0.000 1.561) 2.525 7.009 ( 0.706 0.000 0.100) 0.713 7.194 ( 3.850 0.000 0.874) 3.948 7.378 ( -2.436 0.000 1.442) 2.831 ======================= Grid point 133 (63/110) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.392 -1.374 12.690) 12.771 0.564 ( 1.040 4.131 10.308) 11.153 0.890 ( 2.418 3.394 -4.195) 5.913 0.996 ( 0.483 6.363 2.110) 6.722 1.200 ( 0.738 1.881 -5.558) 5.914 1.307 ( 2.184 1.272 2.850) 3.809 1.488 ( -1.549 -0.690 -0.827) 1.887 1.525 ( -1.564 -1.895 0.538) 2.515 1.584 ( -0.716 -1.963 -1.766) 2.736 1.678 ( 0.171 1.107 -4.946) 5.071 1.824 ( 3.702 1.620 2.449) 4.725 1.932 ( -3.482 -2.124 -1.728) 4.429 2.070 ( 0.766 0.131 -0.130) 0.788 2.172 ( -0.788 -0.925 -0.881) 1.500 2.268 ( 0.888 1.550 1.665) 2.443 2.419 ( 0.328 -2.568 0.025) 2.589 2.568 ( 0.011 -2.062 0.368) 2.094 2.622 ( 0.477 -3.025 0.529) 3.108 2.791 ( -0.320 1.701 3.334) 3.757 2.916 ( -0.395 -3.277 1.118) 3.485 2.976 ( -1.151 3.222 -1.997) 3.962 3.279 ( -1.805 6.391 -3.107) 7.331 3.591 ( 0.464 -4.009 1.207) 4.213 3.646 ( 0.903 -2.017 -0.408) 2.247 3.932 ( 0.070 -3.320 0.438) 3.350 4.248 ( -0.246 -1.349 -0.403) 1.430 4.765 ( 0.251 0.487 0.062) 0.552 4.777 ( 0.867 2.194 0.031) 2.359 4.862 ( 0.206 4.547 1.440) 4.774 4.959 ( -1.776 11.124 -4.767) 12.232 6.038 ( 0.088 -2.767 0.423) 2.801 6.121 ( -0.038 -2.295 -0.472) 2.343 6.807 ( 2.743 0.956 2.669) 3.945 6.946 ( -3.632 -0.331 -2.235) 4.278 7.251 ( 5.696 -6.615 2.720) 9.144 7.291 ( -3.252 -3.264 0.138) 4.609 ======================= Grid point 134 (64/110) ======================= q-point: ( 0.14 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.279 5.463 8.888) 10.436 0.735 ( 5.383 -4.865 11.227) 13.367 0.899 ( 1.091 3.686 -4.940) 6.259 0.944 ( -1.537 -2.891 -8.848) 9.435 1.177 ( -1.841 4.690 -3.849) 6.340 1.403 ( 4.012 4.475 8.171) 10.143 1.435 ( -3.507 0.972 -2.603) 4.474 1.459 ( -2.501 -1.735 1.196) 3.270 1.565 ( -0.367 -0.311 -0.591) 0.762 1.660 ( 1.206 1.237 -5.269) 5.545 1.842 ( -3.877 -2.701 -3.043) 5.620 1.918 ( 3.323 1.143 3.521) 4.975 2.056 ( -1.986 -0.965 -0.906) 2.387 2.150 ( -0.830 0.247 0.044) 0.867 2.285 ( 0.076 1.876 0.199) 1.888 2.429 ( 0.757 -2.541 -0.252) 2.663 2.567 ( -0.223 -1.914 0.224) 1.940 2.638 ( 0.720 -3.340 -0.029) 3.416 2.817 ( 0.259 1.675 2.368) 2.912 2.905 ( -0.611 0.039 2.417) 2.494 3.003 ( 3.704 0.864 -1.789) 4.203 3.248 ( -0.271 6.816 -0.599) 6.847 3.589 ( -2.044 -2.352 0.486) 3.154 3.641 ( 0.355 -5.251 -0.525) 5.289 3.936 ( 0.057 -3.359 0.232) 3.368 4.243 ( -0.084 -1.499 -0.081) 1.504 4.763 ( -0.284 0.003 0.022) 0.285 4.802 ( 1.618 2.707 -1.051) 3.324 4.879 ( -0.320 7.966 1.386) 8.092 4.898 ( -1.164 6.357 -1.509) 6.636 6.041 ( -0.014 -2.824 0.241) 2.835 6.119 ( 0.098 -2.353 -0.307) 2.375 6.829 ( -2.402 0.752 -1.133) 2.760 6.930 ( 3.394 -0.067 2.208) 4.050 7.210 ( -4.219 -2.473 -1.419) 5.091 7.346 ( 2.450 -6.146 1.106) 6.708 ======================= Grid point 135 (65/110) ======================= q-point: ( 0.29 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 2.231 3.742 7.404) 8.591 0.750 ( -3.095 0.369 -9.126) 9.643 0.915 ( 1.930 0.565 -6.682) 6.978 0.951 ( 4.613 -3.152 7.349) 9.231 1.101 ( -2.663 4.320 -0.268) 5.082 1.346 ( -2.557 0.684 -4.049) 4.838 1.423 ( -2.022 -1.138 0.640) 2.407 1.530 ( 1.060 0.613 3.039) 3.277 1.572 ( 1.913 1.364 1.648) 2.870 1.632 ( -0.548 1.182 -5.236) 5.396 1.761 ( -1.519 -1.636 -2.238) 3.161 1.988 ( 0.212 -0.030 2.384) 2.394 2.002 ( -0.962 1.797 -0.424) 2.082 2.137 ( -0.994 0.053 0.436) 1.086 2.276 ( -0.444 2.262 -1.399) 2.696 2.440 ( 0.502 -2.698 -0.648) 2.820 2.567 ( 0.084 -2.368 0.262) 2.384 2.647 ( 0.430 -3.230 -0.277) 3.270 2.830 ( 0.309 1.633 1.154) 2.023 2.926 ( -0.521 0.178 3.719) 3.760 3.063 ( 3.587 1.058 -1.166) 3.917 3.247 ( -0.259 8.230 0.747) 8.268 3.540 ( -2.618 -2.932 0.873) 4.027 3.660 ( 1.673 -6.278 -0.989) 6.572 3.937 ( -0.042 -3.409 0.022) 3.410 4.243 ( 0.046 -1.450 0.153) 1.459 4.757 ( -0.285 0.035 0.023) 0.288 4.800 ( -0.548 6.118 -2.579) 6.662 4.870 ( 0.244 2.142 0.970) 2.364 4.911 ( 0.646 6.654 1.754) 6.912 6.040 ( -0.174 -3.018 -0.074) 3.024 6.121 ( 0.221 -2.343 -0.035) 2.354 6.770 ( -2.040 1.033 -2.085) 3.094 7.026 ( 3.971 -0.272 1.458) 4.239 7.118 ( -3.805 -1.624 -1.178) 4.301 7.376 ( 0.190 -4.615 1.171) 4.765 ======================= Grid point 136 (66/110) ======================= q-point: (-0.57 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -1.726 4.464 -6.712) 8.244 0.726 ( -2.198 -1.142 2.314) 3.390 0.901 ( 2.373 4.143 -3.031) 5.656 1.038 ( 2.392 1.868 3.010) 4.274 1.133 ( 0.983 -3.332 4.405) 5.610 1.299 ( 1.222 3.190 -1.573) 3.761 1.367 ( -3.153 -0.837 -3.584) 4.847 1.521 ( -2.073 1.060 -0.811) 2.465 1.567 ( -1.674 -2.919 -1.928) 3.878 1.590 ( -0.450 0.260 -3.072) 3.115 1.787 ( 3.455 1.639 0.885) 3.925 1.959 ( -0.821 4.196 0.427) 4.297 2.029 ( -0.023 -1.319 1.611) 2.082 2.119 ( -0.610 -0.111 -0.225) 0.659 2.252 ( -0.674 1.866 -1.998) 2.816 2.437 ( -0.146 -2.544 -1.012) 2.742 2.571 ( 0.065 -3.178 0.386) 3.202 2.653 ( 0.305 -3.056 0.040) 3.071 2.854 ( 0.999 1.494 1.909) 2.622 2.920 ( -2.217 0.446 2.173) 3.136 3.121 ( 2.659 1.636 -0.055) 3.123 3.246 ( 0.025 9.017 0.639) 9.039 3.516 ( -0.917 -3.178 1.488) 3.627 3.678 ( 0.794 -6.730 -1.248) 6.891 3.935 ( -0.199 -3.441 0.000) 3.446 4.245 ( 0.093 -1.318 0.193) 1.336 4.752 ( -0.274 1.403 -0.325) 1.466 4.771 ( -0.484 4.316 -1.531) 4.605 4.884 ( 0.074 0.171 1.235) 1.249 4.938 ( 1.142 7.745 1.154) 7.913 6.034 ( -0.239 -3.255 -0.187) 3.269 6.126 ( 0.243 -2.250 0.056) 2.264 6.727 ( -0.920 1.423 -1.956) 2.588 7.012 ( -2.584 -0.704 -3.280) 4.235 7.132 ( 2.371 -0.883 2.884) 3.836 7.380 ( -0.568 -3.597 1.513) 3.943 ======================= Grid point 137 (67/110) ======================= q-point: (-0.43 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -3.471 6.689 -2.168) 7.841 0.637 ( -6.467 0.590 0.602) 6.522 0.956 ( 1.858 3.950 0.736) 4.427 1.096 ( -2.611 1.690 0.525) 3.154 1.157 ( 5.615 1.213 2.602) 6.306 1.257 ( -3.438 -0.991 -5.837) 6.846 1.388 ( 4.435 3.208 2.622) 6.069 1.452 ( -2.129 -2.802 -2.677) 4.421 1.536 ( -0.973 0.010 -0.543) 1.114 1.576 ( 0.977 -3.231 -1.802) 3.827 1.836 ( 0.858 4.079 -1.275) 4.359 1.973 ( 1.476 5.512 0.813) 5.764 2.027 ( -0.425 -3.626 1.441) 3.925 2.122 ( 1.039 -0.440 -0.443) 1.212 2.225 ( -0.800 0.879 -1.267) 1.737 2.424 ( -0.445 -2.560 -0.721) 2.697 2.573 ( -0.236 -3.646 0.379) 3.673 2.658 ( 0.001 -2.523 0.065) 2.524 2.873 ( -2.726 1.165 2.257) 3.726 2.895 ( 0.387 0.645 1.590) 1.759 3.145 ( -0.172 1.661 -0.375) 1.711 3.279 ( 3.506 9.585 -0.412) 10.214 3.516 ( -0.405 -2.950 1.699) 3.428 3.666 ( -1.250 -7.035 -1.159) 7.239 3.930 ( -0.303 -3.421 0.148) 3.437 4.249 ( 0.173 -1.136 0.110) 1.154 4.743 ( -0.007 4.009 -0.771) 4.082 4.762 ( 0.021 0.815 -0.279) 0.862 4.887 ( -0.689 0.212 1.118) 1.330 4.971 ( 1.913 8.361 -0.125) 8.578 6.030 ( -0.156 -3.338 -0.038) 3.342 6.130 ( 0.163 -2.134 -0.075) 2.142 6.707 ( 0.062 1.587 -1.214) 2.000 6.953 ( -1.693 -0.274 -0.792) 1.889 7.177 ( 0.770 -1.445 0.703) 1.782 7.377 ( -0.895 -3.198 1.624) 3.697 ======================= Grid point 138 (68/110) ======================= q-point: (-0.29 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -3.730 11.406 0.180) 12.002 0.528 ( -5.913 0.984 7.746) 9.794 0.920 ( -4.518 5.183 0.334) 6.884 1.061 ( -3.599 6.441 1.373) 7.505 1.169 ( 2.100 0.337 -3.494) 4.090 1.324 ( 3.438 -2.096 -1.729) 4.382 1.360 ( 1.923 -0.822 -1.845) 2.789 1.512 ( 1.196 -0.901 1.512) 2.128 1.548 ( 3.912 -0.499 2.556) 4.700 1.587 ( 1.323 -4.029 -1.862) 4.632 1.816 ( -0.742 4.643 -2.038) 5.125 1.997 ( 0.624 3.221 -0.512) 3.321 2.043 ( 0.479 -0.905 0.840) 1.324 2.149 ( 1.951 -1.889 -0.151) 2.720 2.213 ( -0.025 0.738 0.512) 0.898 2.414 ( -0.239 -2.808 0.091) 2.819 2.569 ( -0.398 -3.479 0.300) 3.514 2.648 ( -0.946 -2.045 -0.369) 2.283 2.826 ( -2.899 1.471 1.502) 3.581 2.914 ( -0.561 -0.597 2.723) 2.843 3.116 ( -2.044 1.078 -1.483) 2.745 3.353 ( 4.583 10.234 -3.424) 11.725 3.526 ( 0.413 -2.742 1.899) 3.361 3.620 ( -2.641 -6.829 0.016) 7.322 3.927 ( -0.198 -3.358 0.343) 3.381 4.253 ( 0.221 -0.952 -0.083) 0.981 4.744 ( 0.368 3.992 -0.223) 4.015 4.764 ( 0.194 0.230 0.048) 0.305 4.875 ( -1.147 0.719 0.812) 1.579 5.005 ( 2.326 9.447 -2.491) 10.043 6.029 ( 0.017 -3.172 0.213) 3.179 6.130 ( 0.010 -2.091 -0.302) 2.113 6.713 ( 1.018 1.436 0.016) 1.761 6.949 ( 0.883 -0.319 2.488) 2.660 7.167 ( -1.600 -2.280 -0.997) 2.959 7.367 ( -1.427 -3.196 1.495) 3.806 ======================= Grid point 139 (69/110) ======================= q-point: (-0.14 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -2.368 2.623 8.640) 9.335 0.535 ( -2.177 6.853 9.711) 12.083 0.868 ( -0.551 6.767 1.513) 6.956 0.992 ( -3.125 8.456 1.719) 9.177 1.230 ( 3.427 0.329 0.281) 3.454 1.261 ( -0.360 -2.357 -7.467) 7.839 1.478 ( 4.701 0.036 0.212) 4.706 1.518 ( -0.594 -1.842 0.882) 2.127 1.594 ( 0.782 -3.920 -1.889) 4.421 1.657 ( 4.101 -0.869 2.149) 4.711 1.793 ( -0.063 3.211 -2.568) 4.112 1.988 ( -1.486 -1.323 -0.295) 2.011 2.050 ( 0.924 2.181 -0.741) 2.482 2.178 ( 0.816 -1.823 -0.389) 2.035 2.233 ( 1.129 1.276 1.916) 2.564 2.415 ( 0.040 -2.819 0.370) 2.844 2.564 ( -0.141 -2.843 0.328) 2.866 2.625 ( -0.980 -2.082 0.036) 2.301 2.792 ( -1.867 1.507 2.317) 3.335 2.914 ( -1.038 -1.806 2.235) 3.055 3.049 ( -3.411 0.791 -2.292) 4.185 3.351 ( -1.329 7.490 -5.791) 9.561 3.568 ( 1.259 -3.822 1.992) 4.490 3.603 ( 1.677 -2.212 0.933) 2.929 3.928 ( 0.003 -3.315 0.471) 3.348 4.254 ( -0.009 -1.028 -0.412) 1.108 4.753 ( 0.533 2.689 0.315) 2.759 4.770 ( 0.255 0.921 0.185) 0.973 4.860 ( -0.836 2.065 0.770) 2.357 5.010 ( 0.703 11.088 -5.253) 12.290 6.033 ( 0.125 -2.893 0.374) 2.919 6.126 ( -0.109 -2.183 -0.453) 2.233 6.746 ( 1.884 1.166 1.467) 2.658 7.004 ( 0.939 -0.488 0.471) 1.159 7.136 ( 0.869 -4.521 2.227) 5.114 7.341 ( -2.328 -3.261 1.063) 4.146 ======================= Grid point 140 (70/110) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 1.237 7.444 4.904) 9.000 0.730 ( -2.493 9.026 5.307) 10.763 0.964 ( 1.433 1.889 -7.156) 7.539 1.013 ( -1.012 0.406 -6.319) 6.412 1.261 ( 0.792 1.870 -1.021) 2.273 1.396 ( 4.085 3.484 5.099) 7.404 1.456 ( -1.137 -1.611 0.129) 1.976 1.468 ( -2.346 -1.161 4.447) 5.160 1.586 ( 0.561 1.501 -1.580) 2.250 1.721 ( 1.500 3.058 -1.591) 3.759 1.815 ( 0.532 -3.331 -1.941) 3.892 1.898 ( -2.232 -0.139 0.849) 2.392 2.047 ( -0.240 -2.096 -1.463) 2.567 2.183 ( 0.055 1.708 -0.352) 1.744 2.283 ( 0.658 -0.354 1.581) 1.749 2.346 ( 0.543 -3.554 0.276) 3.605 2.515 ( 0.277 -3.564 0.893) 3.685 2.563 ( -0.295 -2.873 -0.226) 2.897 2.847 ( 0.213 3.775 3.131) 4.909 2.909 ( -0.278 2.963 0.593) 3.035 3.046 ( -0.741 3.093 -1.553) 3.539 3.312 ( -1.077 -3.128 -1.090) 3.483 3.495 ( 0.681 -5.014 1.279) 5.220 3.669 ( -0.181 4.275 -2.628) 5.021 3.833 ( 0.032 -6.168 0.375) 6.180 4.194 ( -0.351 -3.605 -0.342) 3.638 4.774 ( -0.117 0.652 -0.121) 0.673 4.806 ( 0.501 0.927 0.049) 1.055 4.999 ( 1.133 8.341 2.596) 8.808 5.206 ( -1.213 11.292 -6.898) 13.287 5.956 ( 0.159 -5.070 0.574) 5.105 6.051 ( -0.143 -4.513 -0.801) 4.586 6.833 ( 2.673 1.527 2.394) 3.899 6.940 ( -3.682 -0.161 -1.617) 4.025 7.114 ( 3.902 -5.859 4.463) 8.335 7.209 ( -2.672 -4.481 -0.828) 5.283 ======================= Grid point 141 (71/110) ======================= q-point: ( 0.14 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 4.646 4.028 7.021) 9.333 0.735 ( -1.017 5.474 6.506) 8.563 0.892 ( -0.727 -0.904 -10.743) 10.806 0.991 ( 1.201 4.540 -4.013) 6.177 1.239 ( -2.336 1.888 -1.594) 3.401 1.410 ( -3.832 -2.087 -1.128) 4.507 1.429 ( -1.821 -1.807 1.882) 3.181 1.510 ( 1.573 2.792 5.916) 6.728 1.571 ( -0.323 1.160 -0.827) 1.461 1.725 ( 0.832 2.783 -3.286) 4.386 1.761 ( -2.261 -1.851 -1.758) 3.410 1.936 ( 2.279 0.412 2.471) 3.387 2.030 ( -0.437 -1.607 -1.140) 2.018 2.174 ( -0.648 1.858 -0.191) 1.977 2.305 ( 0.879 -0.379 0.374) 1.028 2.355 ( 0.363 -3.571 -0.346) 3.606 2.526 ( 0.240 -2.856 0.383) 2.891 2.565 ( 0.425 -3.521 0.138) 3.549 2.879 ( 0.570 4.313 1.799) 4.708 2.916 ( 0.562 2.455 1.225) 2.800 3.051 ( 2.113 2.767 -0.998) 3.622 3.312 ( 1.248 -2.108 0.275) 2.465 3.513 ( 0.670 -5.252 0.159) 5.297 3.615 ( -3.489 4.394 -1.390) 5.780 3.836 ( -0.007 -6.298 0.232) 6.302 4.188 ( -0.121 -3.577 -0.001) 3.579 4.767 ( -0.441 0.507 0.005) 0.672 4.823 ( 1.095 0.448 -0.300) 1.221 5.037 ( 0.842 8.709 1.891) 8.952 5.123 ( -2.677 11.510 -4.053) 12.493 5.959 ( -0.212 -4.994 0.358) 5.012 6.045 ( 0.043 -4.851 -0.478) 4.875 6.851 ( -2.432 1.338 -1.364) 3.093 6.930 ( 3.478 0.155 2.640) 4.369 7.143 ( -3.111 -3.832 -1.726) 5.229 7.208 ( 2.825 -6.503 2.750) 7.605 ======================= Grid point 142 (72/110) ======================= q-point: ( 0.29 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -1.115 3.152 3.695) 4.983 0.806 ( 0.597 5.519 -2.961) 6.291 0.866 ( 5.064 -2.657 4.116) 7.046 0.980 ( 1.245 3.706 -5.366) 6.639 1.161 ( -4.337 1.991 0.620) 4.812 1.336 ( -2.037 -1.587 -1.937) 3.228 1.404 ( -1.636 -1.549 -0.516) 2.311 1.532 ( -1.397 -1.295 0.458) 1.959 1.558 ( -1.042 -0.460 -0.265) 1.169 1.702 ( 0.283 -1.141 -1.144) 1.640 1.766 ( 1.598 7.232 -0.235) 7.411 1.971 ( 0.056 -1.356 1.926) 2.357 2.023 ( 0.136 -0.233 -0.308) 0.409 2.157 ( -0.884 1.843 -0.234) 2.057 2.317 ( 0.364 1.119 -1.238) 1.708 2.357 ( 0.436 -4.136 -0.771) 4.230 2.528 ( -0.152 -2.188 -0.222) 2.205 2.575 ( 0.434 -3.356 0.519) 3.424 2.891 ( 0.323 4.330 0.587) 4.381 2.941 ( 0.253 2.032 1.944) 2.824 3.100 ( 3.110 2.069 -0.142) 3.738 3.354 ( 2.158 -1.655 1.418) 3.067 3.520 ( -0.532 -2.400 -0.696) 2.555 3.540 ( -2.455 1.956 -0.331) 3.157 3.836 ( -0.081 -6.354 0.032) 6.355 4.189 ( 0.049 -3.648 0.308) 3.661 4.761 ( -0.275 0.424 0.202) 0.544 4.837 ( 0.656 -0.053 -0.708) 0.967 5.017 ( -2.051 9.462 -3.065) 10.155 5.101 ( 0.577 10.600 2.796) 10.978 5.952 ( -0.530 -5.333 -0.173) 5.362 6.047 ( 0.281 -4.870 0.103) 4.880 6.799 ( -1.568 1.791 -1.826) 3.000 7.019 ( 3.146 -0.348 1.178) 3.377 7.073 ( -2.468 -2.597 -0.648) 3.641 7.262 ( 1.236 -5.799 1.998) 6.257 ======================= Grid point 143 (73/110) ======================= q-point: (-0.57 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -3.755 1.482 1.966) 4.490 0.797 ( 0.117 8.154 -1.199) 8.242 0.963 ( 2.974 0.477 -3.358) 4.511 1.005 ( 3.896 -1.529 1.692) 4.514 1.127 ( -0.801 1.144 3.234) 3.523 1.308 ( -0.055 -3.248 -1.308) 3.502 1.357 ( -1.027 0.796 -2.795) 3.082 1.498 ( -2.233 -1.583 -0.432) 2.770 1.529 ( -1.134 -0.734 -0.534) 1.452 1.689 ( -0.883 5.288 -3.629) 6.474 1.809 ( 2.187 1.768 3.202) 4.262 1.988 ( 0.320 -1.859 0.488) 1.948 2.018 ( -0.535 0.358 1.104) 1.278 2.143 ( -0.127 2.568 -0.469) 2.613 2.293 ( -1.234 1.627 -2.715) 3.397 2.360 ( 0.265 -3.824 -0.855) 3.928 2.518 ( -0.553 -2.410 -0.328) 2.495 2.591 ( 0.655 -2.648 0.907) 2.875 2.906 ( 0.521 3.642 1.240) 3.883 2.944 ( -1.100 2.374 1.292) 2.918 3.155 ( 2.274 1.452 0.266) 2.711 3.402 ( 1.454 -1.987 1.961) 3.147 3.480 ( -1.339 6.893 0.160) 7.023 3.531 ( 0.137 -6.551 -1.457) 6.713 3.833 ( -0.182 -6.349 -0.030) 6.351 4.194 ( 0.170 -3.667 0.400) 3.693 4.761 ( 0.040 0.494 0.377) 0.623 4.836 ( -0.086 0.156 -1.144) 1.158 4.965 ( -1.414 8.379 -1.533) 8.635 5.140 ( 1.517 10.825 2.118) 11.134 5.940 ( -0.494 -5.810 -0.336) 5.841 6.055 ( 0.385 -4.608 0.270) 4.632 6.766 ( -0.664 2.264 -1.643) 2.876 6.991 ( -2.156 -1.338 -2.583) 3.621 7.109 ( 1.944 -1.138 2.809) 3.601 7.288 ( 0.166 -4.924 1.693) 5.210 ======================= Grid point 144 (74/110) ======================= q-point: (-0.43 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -4.414 3.826 4.203) 7.196 0.782 ( -1.012 10.883 -0.718) 10.954 0.988 ( 2.418 -0.391 -4.858) 5.440 1.112 ( 5.851 -3.402 1.641) 6.964 1.133 ( 0.226 -0.487 -0.221) 0.580 1.267 ( -2.118 0.679 -1.013) 2.444 1.386 ( 2.457 -1.169 -0.388) 2.748 1.442 ( -2.015 0.143 -0.072) 2.022 1.516 ( -0.417 -1.787 0.393) 1.877 1.634 ( -1.544 8.194 -2.816) 8.801 1.884 ( 2.674 -1.573 3.449) 4.639 1.953 ( -2.055 -1.093 -2.628) 3.511 2.052 ( 1.646 0.015 2.989) 3.412 2.146 ( 0.563 4.004 -1.006) 4.167 2.243 ( -1.636 0.815 -2.125) 2.803 2.351 ( -0.504 -3.527 -0.660) 3.623 2.507 ( -0.435 -2.737 0.131) 2.775 2.607 ( 0.331 -2.268 0.427) 2.332 2.909 ( -2.084 2.426 1.859) 3.699 2.933 ( -0.160 3.389 0.789) 3.484 3.179 ( 0.027 1.252 -0.317) 1.292 3.433 ( 0.154 -4.487 2.328) 5.057 3.488 ( 1.507 5.377 -1.466) 5.774 3.513 ( -0.119 -2.939 -0.852) 3.062 3.829 ( -0.221 -6.295 0.090) 6.300 4.200 ( 0.270 -3.616 0.243) 3.634 4.767 ( 0.273 0.617 0.333) 0.753 4.821 ( -0.472 0.913 -1.010) 1.441 4.942 ( -0.458 7.030 -0.152) 7.047 5.186 ( 2.388 11.179 0.155) 11.432 5.932 ( -0.116 -6.020 -0.079) 6.022 6.063 ( 0.316 -4.314 -0.005) 4.325 6.750 ( -0.022 2.426 -1.013) 2.629 6.944 ( -1.369 -0.677 -0.604) 1.642 7.142 ( -0.162 -1.694 1.259) 2.117 7.294 ( -0.608 -4.490 1.396) 4.741 ======================= Grid point 145 (75/110) ======================= q-point: (-0.29 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -3.357 6.844 3.871) 8.550 0.757 ( -1.343 13.157 1.210) 13.280 0.977 ( 0.426 1.298 -4.720) 4.914 1.134 ( 0.797 -4.201 -5.062) 6.626 1.192 ( 0.914 4.001 4.009) 5.737 1.278 ( 1.934 -1.930 -1.999) 3.386 1.376 ( 2.766 2.110 -0.928) 3.600 1.470 ( 1.398 -4.208 1.638) 4.727 1.509 ( -1.173 -0.725 1.374) 1.947 1.622 ( 1.242 6.843 0.747) 6.994 1.894 ( -1.761 0.768 -3.162) 3.700 1.944 ( 1.019 -2.970 2.522) 4.027 2.101 ( 1.056 -2.548 -0.480) 2.800 2.129 ( -0.075 4.844 -1.141) 4.977 2.231 ( 0.501 1.035 1.532) 1.915 2.337 ( -0.546 -3.720 -0.022) 3.760 2.503 ( -0.215 -2.864 0.583) 2.930 2.604 ( -0.701 -2.170 -0.461) 2.327 2.873 ( -2.597 3.077 1.693) 4.368 2.931 ( -1.030 2.645 1.261) 3.106 3.153 ( -2.037 1.733 -1.263) 2.958 3.441 ( -2.842 -5.666 -2.468) 6.803 3.449 ( -0.154 -5.301 2.549) 5.884 3.575 ( 5.130 7.745 -1.410) 9.396 3.827 ( -0.100 -6.204 0.283) 6.211 4.206 ( 0.168 -3.630 -0.093) 3.635 4.773 ( 0.187 0.665 -0.123) 0.702 4.809 ( -0.380 1.207 -0.080) 1.268 4.943 ( 0.241 6.954 0.843) 7.009 5.230 ( 3.058 11.145 -2.910) 11.917 5.935 ( 0.332 -5.841 0.276) 5.856 6.066 ( 0.074 -4.146 -0.441) 4.170 6.752 ( 0.677 2.232 0.010) 2.333 6.938 ( 0.461 -0.705 1.993) 2.163 7.119 ( -2.732 -2.100 0.030) 3.446 7.284 ( -1.315 -4.491 0.916) 4.768 ======================= Grid point 146 (76/110) ======================= q-point: (-0.14 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -2.604 9.185 1.989) 9.752 0.745 ( -2.219 11.348 3.901) 12.203 0.965 ( 1.633 4.186 -3.943) 5.978 1.087 ( -1.321 -2.121 -5.899) 6.406 1.244 ( 1.339 1.115 -0.138) 1.748 1.288 ( 3.062 4.412 2.140) 5.782 1.452 ( 1.345 -2.842 1.285) 3.397 1.488 ( -1.982 -0.375 2.107) 2.917 1.534 ( 4.905 -0.992 0.104) 5.005 1.670 ( 2.629 2.517 1.419) 3.906 1.841 ( -1.333 0.372 -3.468) 3.734 1.950 ( -2.035 -1.402 1.180) 2.738 2.067 ( -0.701 -1.427 -2.782) 3.204 2.166 ( 1.700 1.135 0.654) 2.146 2.258 ( 0.622 0.789 2.145) 2.369 2.335 ( 0.147 -3.866 0.467) 3.897 2.507 ( -0.008 -3.071 0.858) 3.189 2.580 ( -1.099 -2.291 -0.643) 2.621 2.843 ( -1.861 3.383 2.459) 4.577 2.916 ( -1.092 2.717 1.080) 3.121 3.094 ( -2.620 2.417 -1.737) 3.966 3.364 ( -2.984 -4.832 -2.006) 6.023 3.471 ( 0.526 -4.875 2.093) 5.332 3.652 ( 3.809 5.694 -2.643) 7.343 3.829 ( 0.053 -6.116 0.387) 6.128 4.204 ( -0.223 -3.680 -0.414) 3.709 4.774 ( 0.176 0.753 -0.259) 0.816 4.804 ( -0.248 1.059 0.326) 1.136 4.963 ( 0.864 7.712 1.862) 7.980 5.248 ( 1.844 10.962 -6.207) 12.731 5.946 ( 0.458 -5.430 0.465) 5.470 6.060 ( -0.180 -4.205 -0.742) 4.274 6.778 ( 1.616 1.862 1.268) 2.773 6.988 ( 1.994 -1.257 1.947) 3.057 7.053 ( -3.267 -2.943 1.471) 4.636 7.257 ( -2.021 -4.629 0.188) 5.054 ======================= Grid point 147 (77/110) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 1.358 8.645 -2.422) 9.080 0.885 ( -1.618 4.452 -0.389) 4.753 0.986 ( -1.066 3.643 -7.074) 8.028 1.086 ( 0.616 5.009 -1.553) 5.281 1.297 ( 0.489 2.041 0.520) 2.163 1.345 ( 1.056 -3.688 -0.963) 3.955 1.448 ( -0.711 0.797 3.590) 3.746 1.497 ( -0.657 -0.250 3.492) 3.562 1.600 ( 2.235 -1.616 0.124) 2.761 1.679 ( -1.544 -5.404 -2.186) 6.030 1.856 ( 1.039 5.746 -0.538) 5.864 1.900 ( -0.848 -0.113 0.335) 0.919 2.010 ( -0.508 -0.593 -0.017) 0.781 2.217 ( -0.169 0.675 -0.118) 0.706 2.255 ( 1.555 -1.582 0.951) 2.413 2.297 ( -0.108 -1.010 0.579) 1.169 2.432 ( 0.030 -3.898 0.453) 3.924 2.497 ( -0.946 -3.484 -0.593) 3.659 2.941 ( 0.570 5.055 3.053) 5.933 3.015 ( -0.161 6.185 0.341) 6.196 3.101 ( -0.376 2.572 -1.250) 2.885 3.219 ( -0.375 -4.473 -1.221) 4.651 3.391 ( 0.524 -4.842 1.155) 5.005 3.672 ( 0.063 -8.143 0.248) 8.147 3.788 ( -0.335 5.314 -2.078) 5.715 4.108 ( -0.220 -4.621 -0.327) 4.638 4.791 ( -0.203 0.931 -0.125) 0.961 4.819 ( 0.297 0.338 -0.037) 0.451 5.191 ( 1.266 9.962 3.068) 10.500 5.406 ( -1.096 8.050 -5.461) 9.789 5.836 ( 0.431 -6.280 0.825) 6.349 5.939 ( -0.466 -6.159 -1.688) 6.403 6.866 ( 2.441 1.664 2.155) 3.657 6.945 ( -3.409 0.809 -1.061) 3.661 7.016 ( 2.575 -3.794 3.441) 5.733 7.116 ( -2.126 -4.375 -1.244) 5.021 ======================= Grid point 148 (78/110) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 3.820 6.121 -1.278) 7.328 0.851 ( -2.842 4.572 2.032) 5.754 0.934 ( 0.995 5.600 -6.005) 8.271 1.078 ( -0.243 4.060 -1.544) 4.350 1.283 ( -2.144 2.721 -0.433) 3.492 1.336 ( -0.549 -4.613 -1.391) 4.849 1.402 ( -6.576 -1.513 2.427) 7.171 1.503 ( -1.109 -2.126 2.917) 3.776 1.609 ( -0.804 1.315 -0.967) 1.820 1.629 ( -0.773 -5.138 -0.148) 5.198 1.865 ( 1.493 3.135 -0.835) 3.571 1.956 ( 3.466 1.375 0.845) 3.823 1.998 ( -0.779 0.455 0.021) 0.902 2.215 ( -0.296 1.652 -0.141) 1.684 2.266 ( 0.447 -2.462 -0.531) 2.558 2.311 ( 0.546 -1.064 0.540) 1.312 2.453 ( 1.386 -3.620 0.357) 3.892 2.492 ( 0.519 -3.693 0.343) 3.745 2.978 ( 0.908 5.061 2.168) 5.581 3.013 ( -0.040 5.743 -0.129) 5.745 3.107 ( 1.592 3.126 -0.793) 3.596 3.225 ( 1.595 -4.553 -0.389) 4.840 3.406 ( 0.386 -5.007 0.275) 5.029 3.673 ( -0.072 -7.739 0.070) 7.740 3.751 ( -2.060 5.864 -1.030) 6.300 4.102 ( -0.235 -4.696 -0.071) 4.702 4.783 ( -0.511 0.973 0.045) 1.101 4.827 ( 0.477 -0.050 -0.210) 0.524 5.235 ( 1.095 10.213 2.355) 10.538 5.334 ( -2.397 8.929 -3.897) 10.033 5.843 ( -0.345 -6.043 0.546) 6.078 5.921 ( -0.245 -7.050 -0.955) 7.119 6.882 ( -2.200 1.663 -1.410) 3.097 6.940 ( 3.285 0.947 2.777) 4.404 7.059 ( -1.918 -4.210 -0.987) 4.730 7.095 ( 2.387 -4.359 2.037) 5.371 ======================= Grid point 149 (79/110) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -4.842 2.671 3.622) 6.611 0.871 ( 4.811 2.977 -2.047) 6.017 0.944 ( 2.564 6.880 -2.238) 7.676 1.062 ( 0.017 4.436 -1.436) 4.663 1.198 ( -5.973 0.510 -0.610) 6.025 1.286 ( -3.189 -2.590 -0.560) 4.146 1.340 ( 0.102 -3.782 0.384) 3.803 1.492 ( -1.660 -2.048 1.263) 2.924 1.567 ( -1.194 0.259 -2.629) 2.899 1.647 ( 0.242 -3.242 2.705) 4.229 1.901 ( 2.254 2.075 0.057) 3.064 1.977 ( -1.360 2.081 -0.099) 2.488 2.002 ( 0.903 0.992 0.287) 1.372 2.200 ( -0.548 2.054 -0.479) 2.179 2.289 ( 1.596 -2.263 -0.375) 2.795 2.312 ( -0.304 -2.021 -0.361) 2.075 2.476 ( 0.803 -2.163 -0.239) 2.320 2.516 ( 1.253 -2.518 0.999) 2.984 2.992 ( -0.089 4.907 0.284) 4.916 3.021 ( 0.453 5.249 0.728) 5.318 3.143 ( 2.353 2.547 -0.222) 3.475 3.266 ( 2.351 -4.485 0.343) 5.075 3.410 ( 0.163 -5.202 -0.646) 5.245 3.668 ( -0.513 -4.484 -0.084) 4.514 3.709 ( -1.598 4.041 0.094) 4.347 4.099 ( -0.132 -4.987 0.202) 4.993 4.776 ( -0.328 0.988 0.276) 1.077 4.832 ( 0.198 -0.440 -0.401) 0.627 5.224 ( -1.930 10.366 -3.521) 11.116 5.311 ( 0.668 9.542 3.018) 10.031 5.828 ( -1.049 -6.507 -0.642) 6.622 5.922 ( 0.414 -7.146 0.554) 7.180 6.841 ( -1.111 2.186 -1.545) 2.899 7.003 ( -0.991 -2.180 -2.227) 3.271 7.028 ( 2.052 -0.635 3.214) 3.866 7.154 ( 1.844 -4.470 2.144) 5.289 ======================= Grid point 150 (80/110) ======================= q-point: (-0.57 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -2.776 1.743 4.227) 5.349 0.935 ( 1.913 0.698 -1.376) 2.458 0.962 ( 1.561 4.794 -2.939) 5.836 1.060 ( 1.326 4.961 -2.121) 5.556 1.112 ( -2.241 -2.253 -0.617) 3.238 1.259 ( 0.273 -0.676 1.499) 1.667 1.358 ( 0.945 -0.436 0.676) 1.241 1.464 ( -1.528 -2.051 0.284) 2.573 1.526 ( -1.807 0.377 -1.474) 2.362 1.665 ( 0.129 -5.632 1.709) 5.887 1.928 ( -0.065 5.906 -1.827) 6.182 1.960 ( 0.505 -0.170 0.400) 0.666 2.008 ( -0.284 0.070 1.117) 1.155 2.198 ( 0.400 2.221 0.311) 2.279 2.290 ( -0.920 -1.784 -1.097) 2.287 2.311 ( 0.388 -1.563 -0.509) 1.689 2.478 ( -0.279 -0.797 -0.287) 0.892 2.546 ( 1.048 -1.860 0.940) 2.333 2.989 ( -0.599 4.154 0.466) 4.223 3.031 ( 0.159 5.506 0.488) 5.530 3.183 ( 1.666 1.666 -0.117) 2.359 3.307 ( 1.338 -4.500 0.918) 4.784 3.401 ( -0.395 -5.455 -1.295) 5.620 3.658 ( -0.262 0.375 0.045) 0.460 3.694 ( -0.204 0.063 0.236) 0.318 4.100 ( 0.104 -5.240 0.304) 5.250 4.776 ( 0.051 0.951 0.462) 1.059 4.829 ( -0.093 -0.504 -0.545) 0.748 5.164 ( -1.731 10.271 -2.493) 10.710 5.356 ( 1.618 9.708 2.412) 10.134 5.803 ( -0.828 -7.165 -0.767) 7.254 5.939 ( 0.678 -6.612 0.783) 6.693 6.816 ( -0.489 2.487 -1.331) 2.863 6.957 ( -1.560 -1.895 -1.752) 3.016 7.091 ( 1.500 -0.502 2.660) 3.095 7.193 ( 0.735 -4.057 1.709) 4.463 ======================= Grid point 151 (81/110) ======================= q-point: (-0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.335 5.887 3.979) 7.114 0.936 ( 2.193 -3.257 -1.833) 4.333 0.994 ( 3.008 5.953 -3.173) 7.386 1.055 ( -1.592 0.310 -3.018) 3.426 1.113 ( 4.423 0.008 -1.468) 4.660 1.285 ( -0.400 0.520 1.970) 2.076 1.380 ( 0.755 0.815 1.871) 2.177 1.440 ( -1.561 -0.659 -0.777) 1.864 1.482 ( -1.615 -1.121 0.736) 2.099 1.686 ( 1.471 -6.593 0.308) 6.762 1.902 ( -0.980 7.108 -0.908) 7.233 1.964 ( -0.047 0.332 -1.076) 1.128 2.029 ( 1.120 -1.027 1.808) 2.362 2.215 ( 0.556 1.537 0.736) 1.793 2.252 ( -1.880 -0.156 -1.225) 2.250 2.304 ( -0.678 -1.118 -0.310) 1.344 2.468 ( -0.633 -0.554 0.196) 0.864 2.564 ( 0.224 -1.985 0.417) 2.041 2.973 ( -1.571 3.781 0.971) 4.208 3.033 ( -0.269 5.716 0.319) 5.732 3.199 ( 0.179 1.106 -0.559) 1.253 3.327 ( -0.126 -4.963 1.191) 5.106 3.374 ( -1.305 -5.188 -1.350) 5.517 3.661 ( 0.373 -3.602 -0.069) 3.622 3.705 ( 1.431 3.770 -0.072) 4.033 4.106 ( 0.321 -5.302 0.150) 5.314 4.783 ( 0.305 0.907 0.368) 1.025 4.822 ( -0.182 -0.244 -0.467) 0.557 5.129 ( -0.686 10.107 -0.848) 10.166 5.402 ( 2.034 9.266 0.429) 9.497 5.791 ( -0.024 -7.287 -0.285) 7.293 5.955 ( 0.644 -6.073 0.174) 6.109 6.802 ( -0.149 2.547 -0.774) 2.666 6.925 ( -0.977 -1.217 -0.405) 1.613 7.115 ( -0.677 -0.852 1.616) 1.948 7.206 ( -0.409 -3.852 1.158) 4.043 ======================= Grid point 152 (82/110) ======================= q-point: (-0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.042 9.135 1.122) 9.204 0.965 ( 0.088 2.872 -2.854) 4.050 1.004 ( 1.930 0.897 -2.629) 3.382 1.068 ( 4.445 3.192 -2.910) 6.197 1.206 ( 5.932 -2.551 -0.452) 6.473 1.267 ( -1.406 1.191 0.294) 1.866 1.393 ( -1.493 -0.457 0.118) 1.566 1.421 ( 2.332 0.116 0.963) 2.525 1.481 ( -0.267 -2.065 1.956) 2.857 1.715 ( 0.877 -4.986 -0.164) 5.065 1.877 ( -1.557 6.184 0.399) 6.390 1.965 ( 0.616 1.804 0.417) 1.951 2.051 ( 0.006 -2.139 -0.538) 2.206 2.186 ( -1.628 0.814 -0.960) 2.058 2.250 ( 0.423 0.359 1.662) 1.752 2.285 ( -0.991 -1.354 -0.089) 1.680 2.459 ( -0.648 -0.994 0.566) 1.314 2.558 ( -0.914 -2.358 -0.401) 2.560 2.946 ( -2.100 4.002 1.646) 4.810 3.025 ( -0.722 5.777 0.411) 5.837 3.180 ( -1.465 1.191 -1.122) 2.196 3.304 ( -2.292 -5.686 -1.020) 6.215 3.357 ( -0.108 -4.232 1.137) 4.383 3.665 ( 0.114 -7.243 0.109) 7.245 3.746 ( 2.942 6.103 -1.106) 6.865 4.113 ( 0.282 -5.155 -0.159) 5.165 4.790 ( 0.253 0.918 -0.093) 0.957 4.818 ( -0.071 0.108 -0.048) 0.138 5.125 ( 0.317 9.969 0.796) 10.006 5.436 ( 2.013 8.328 -2.085) 8.818 5.798 ( 0.781 -6.929 0.161) 6.975 5.963 ( 0.327 -5.701 -0.692) 5.752 6.801 ( 0.335 2.403 0.082) 2.427 6.919 ( 0.124 -1.191 1.373) 1.822 7.088 ( -2.801 -0.774 0.544) 2.956 7.194 ( -1.381 -4.029 0.447) 4.283 ======================= Grid point 153 (83/110) ======================= q-point: (-0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -0.501 9.436 -1.902) 9.639 0.923 ( -1.557 4.012 -2.050) 4.766 1.041 ( 1.761 -0.348 -4.600) 4.937 1.082 ( 0.436 8.152 -2.914) 8.668 1.268 ( 1.372 1.191 0.567) 1.903 1.304 ( 3.795 -1.943 -0.754) 4.330 1.411 ( 1.550 -0.592 2.851) 3.299 1.488 ( -0.445 -1.262 2.736) 3.045 1.503 ( 5.741 -1.921 0.265) 6.059 1.709 ( -0.697 -3.422 -1.125) 3.669 1.852 ( -1.093 4.623 0.573) 4.785 1.962 ( -2.924 2.166 0.471) 3.669 2.021 ( -0.753 -2.216 -1.290) 2.672 2.192 ( 1.908 0.801 0.625) 2.161 2.250 ( -1.260 -1.508 0.441) 2.014 2.285 ( 0.562 -1.264 1.263) 1.873 2.446 ( -1.107 -2.296 0.189) 2.556 2.528 ( -1.497 -2.746 -0.854) 3.242 2.926 ( -1.241 4.586 2.626) 5.428 3.017 ( -0.474 6.033 0.613) 6.083 3.135 ( -1.940 1.738 -1.366) 2.942 3.252 ( -1.871 -4.844 -1.534) 5.415 3.372 ( 0.413 -4.552 1.629) 4.852 3.668 ( 0.083 -7.989 0.267) 7.994 3.786 ( 2.049 5.492 -2.058) 6.213 4.113 ( -0.015 -4.857 -0.386) 4.873 4.792 ( 0.185 0.965 -0.266) 1.017 4.817 ( -0.033 0.334 0.113) 0.354 5.149 ( 1.000 9.917 2.224) 10.212 5.443 ( 0.945 7.637 -4.418) 8.873 5.818 ( 0.940 -6.534 0.425) 6.615 5.957 ( -0.159 -5.657 -1.405) 5.831 6.819 ( 1.248 2.100 1.129) 2.691 6.951 ( 1.662 -2.105 2.789) 3.869 7.023 ( -3.917 -0.193 -0.226) 3.928 7.162 ( -1.979 -4.351 -0.372) 4.794 ======================= Grid point 154 (84/110) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 1.438 3.435 -5.234) 6.424 0.919 ( 0.467 -0.405 -3.704) 3.755 1.099 ( 0.015 5.973 -2.778) 6.587 1.177 ( -0.276 0.422 -2.263) 2.318 1.316 ( -1.255 3.417 -0.440) 3.667 1.358 ( 0.017 3.734 2.081) 4.275 1.433 ( 0.052 -4.091 1.812) 4.474 1.451 ( -2.090 -4.998 1.156) 5.540 1.543 ( 2.093 0.894 1.134) 2.543 1.602 ( 0.805 -3.271 -0.075) 3.370 1.899 ( -1.152 0.245 -0.263) 1.207 1.907 ( -0.235 -0.182 -0.880) 0.929 2.066 ( 0.018 5.036 0.661) 5.079 2.165 ( -0.315 -4.281 -0.029) 4.293 2.266 ( 2.148 1.397 1.347) 2.895 2.290 ( 0.727 -0.543 1.657) 1.889 2.383 ( -1.159 -0.088 -0.970) 1.514 2.425 ( -1.647 -3.293 -1.009) 3.818 3.036 ( 0.642 3.770 2.051) 4.339 3.089 ( 0.224 -0.618 0.245) 0.701 3.144 ( 0.026 1.920 -0.588) 2.008 3.189 ( -0.169 0.257 -0.576) 0.653 3.338 ( 0.235 2.457 0.336) 2.491 3.486 ( 0.017 -9.233 0.148) 9.234 3.900 ( -0.210 5.378 -1.159) 5.506 4.008 ( -0.150 -5.068 -0.549) 5.099 4.809 ( -0.128 0.750 -0.105) 0.768 4.820 ( 0.075 -0.263 -0.091) 0.289 5.392 ( 1.098 9.077 2.908) 9.594 5.510 ( -0.267 0.030 -0.959) 0.996 5.735 ( 0.056 -1.227 -1.244) 1.748 5.808 ( -0.788 -6.126 -2.954) 6.846 6.903 ( 1.888 1.944 2.081) 3.417 6.949 ( 1.378 -2.489 2.688) 3.914 6.978 ( -2.070 1.995 -1.195) 3.114 7.035 ( -2.008 -3.394 -1.191) 4.120 ======================= Grid point 155 (85/110) ======================= q-point: ( 0.14 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 3.259 2.880 -4.701) 6.404 0.908 ( 0.388 1.045 -2.416) 2.661 1.090 ( 0.850 7.528 -2.150) 7.875 1.164 ( -0.801 3.150 -0.625) 3.310 1.244 ( -3.862 -2.636 -0.142) 4.678 1.321 ( -9.648 -5.935 0.129) 11.328 1.359 ( -1.377 4.107 1.413) 4.556 1.445 ( -1.158 -3.779 2.381) 4.614 1.573 ( 0.455 0.298 -0.029) 0.545 1.606 ( -0.398 -1.630 -0.006) 1.678 1.892 ( 0.612 1.069 0.224) 1.252 1.925 ( 1.284 -2.067 -0.064) 2.434 2.092 ( 1.937 5.188 0.454) 5.557 2.184 ( 1.971 -3.762 0.388) 4.265 2.268 ( -1.746 1.805 -0.813) 2.640 2.297 ( -0.986 -0.694 0.399) 1.270 2.400 ( 2.533 -1.023 0.237) 2.742 2.421 ( 1.760 -2.761 0.598) 3.328 3.067 ( 1.040 2.800 1.403) 3.300 3.090 ( 0.125 1.289 -0.832) 1.540 3.163 ( 2.066 0.412 -0.223) 2.118 3.193 ( 0.912 1.576 -0.292) 1.844 3.343 ( 0.148 1.742 0.037) 1.749 3.488 ( 0.025 -9.277 0.081) 9.277 3.880 ( -1.124 6.059 -0.583) 6.190 3.998 ( -0.539 -5.403 -0.245) 5.436 4.804 ( -0.351 0.960 0.020) 1.023 4.820 ( -0.002 -0.582 -0.095) 0.590 5.434 ( 1.081 8.114 2.611) 8.592 5.483 ( -1.358 4.451 -2.241) 5.165 5.729 ( -0.500 -3.846 0.234) 3.885 5.770 ( -0.976 -6.779 -2.046) 7.148 6.921 ( -1.548 2.237 -0.864) 2.854 6.969 ( 1.896 1.014 2.559) 3.343 6.981 ( -0.592 -2.388 -0.952) 2.638 7.022 ( 2.096 -2.925 1.462) 3.884 ======================= Grid point 156 (86/110) ======================= q-point: ( 0.29 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -3.754 4.812 0.504) 6.123 0.933 ( 4.122 1.064 -3.706) 5.644 1.050 ( -2.979 3.263 -2.985) 5.332 1.122 ( -7.947 -3.792 -0.754) 8.838 1.168 ( 1.435 3.599 1.534) 4.167 1.242 ( 2.236 -3.198 -0.128) 3.904 1.334 ( -1.876 3.746 1.138) 4.342 1.430 ( -1.888 -4.400 1.620) 5.055 1.562 ( -0.884 0.114 -1.237) 1.524 1.589 ( -1.559 -2.206 0.431) 2.735 1.917 ( 1.300 0.920 0.991) 1.875 1.946 ( 0.619 -1.838 0.726) 2.071 2.118 ( 0.061 5.754 -0.045) 5.754 2.221 ( 0.265 -3.759 -0.290) 3.779 2.241 ( 0.434 1.020 0.090) 1.112 2.271 ( -0.665 -1.458 -0.388) 1.649 2.454 ( 2.349 -0.026 0.414) 2.385 2.472 ( 2.376 -1.642 0.850) 3.011 3.082 ( -0.143 3.066 -0.214) 3.076 3.094 ( 0.906 1.430 -0.192) 1.703 3.206 ( 2.312 -0.451 -0.407) 2.391 3.218 ( 1.659 1.777 -0.004) 2.431 3.343 ( -0.076 1.629 -0.313) 1.660 3.488 ( 0.019 -9.267 -0.003) 9.267 3.856 ( -1.071 6.889 0.057) 6.972 3.987 ( -0.494 -5.889 0.092) 5.910 4.798 ( -0.280 1.105 0.182) 1.155 4.819 ( -0.100 -0.826 -0.091) 0.837 5.424 ( -1.803 8.246 -3.028) 8.968 5.477 ( 0.717 5.073 2.178) 5.567 5.705 ( -1.271 -3.818 -0.927) 4.129 5.765 ( 0.503 -7.448 1.285) 7.575 6.889 ( -0.941 2.507 -1.308) 2.980 6.945 ( -1.240 -2.909 -1.444) 3.476 7.039 ( 2.496 1.319 2.580) 3.824 7.081 ( 2.145 -2.734 2.156) 4.089 ======================= Grid point 157 (87/110) ======================= q-point: (-0.57 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -2.669 4.768 2.144) 5.870 0.924 ( -4.767 -5.396 -1.071) 7.280 1.000 ( 3.268 2.948 -3.605) 5.689 1.053 ( 1.063 -1.236 -4.112) 4.424 1.230 ( 1.457 6.873 2.593) 7.489 1.273 ( 0.993 2.789 -0.014) 2.960 1.339 ( 2.185 -1.879 1.568) 3.281 1.402 ( -1.881 -4.566 1.383) 5.128 1.529 ( -1.661 -0.105 -1.120) 2.006 1.551 ( -2.403 -3.482 -0.105) 4.232 1.948 ( 1.127 0.201 0.682) 1.333 1.960 ( 0.271 -0.862 1.150) 1.463 2.101 ( -1.004 5.816 -0.694) 5.943 2.201 ( -0.957 -3.370 -0.543) 3.545 2.259 ( 0.523 0.487 0.583) 0.922 2.281 ( 0.821 -1.184 0.429) 1.503 2.485 ( 0.612 1.037 0.295) 1.240 2.512 ( 1.201 -1.493 0.544) 1.991 3.074 ( -0.429 3.646 -0.392) 3.692 3.107 ( 0.498 0.930 -0.175) 1.069 3.235 ( 0.959 0.660 -0.442) 1.245 3.246 ( 0.975 -0.762 -0.022) 1.238 3.337 ( -0.278 2.379 -0.457) 2.439 3.488 ( -0.032 -9.209 -0.043) 9.209 3.844 ( -0.141 7.302 0.254) 7.307 3.982 ( -0.027 -6.184 0.208) 6.187 4.797 ( -0.011 1.037 0.293) 1.078 4.816 ( -0.071 -0.773 -0.107) 0.783 5.371 ( -1.573 9.465 -2.166) 9.837 5.497 ( 0.293 0.837 0.684) 1.119 5.687 ( -0.085 -0.850 -0.029) 0.855 5.791 ( 1.037 -7.395 1.411) 7.599 6.866 ( -0.553 2.405 -1.093) 2.699 6.914 ( -0.944 -2.245 -1.170) 2.701 7.093 ( 1.176 0.804 2.273) 2.682 7.126 ( 0.999 -2.403 1.850) 3.193 ======================= Grid point 158 (88/110) ======================= q-point: (-0.43 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 4.830 2.407 2.865) 6.110 0.885 ( 2.362 -1.531 -1.296) 3.099 1.021 ( 1.179 0.314 -4.210) 4.383 1.043 ( 0.975 -0.983 -4.839) 5.033 1.246 ( 0.242 8.324 1.628) 8.485 1.310 ( 1.580 3.444 -0.337) 3.804 1.383 ( -0.106 -4.596 1.199) 4.751 1.402 ( 1.266 -1.439 1.570) 2.478 1.474 ( -3.507 0.043 0.141) 3.510 1.524 ( 0.223 -6.085 0.198) 6.093 1.966 ( 0.603 0.294 0.283) 0.728 1.977 ( 0.770 -0.410 0.517) 1.014 2.082 ( -0.534 5.719 -0.204) 5.748 2.183 ( -0.741 -3.822 -0.258) 3.902 2.265 ( -0.467 1.196 0.504) 1.379 2.287 ( -0.567 -0.867 0.233) 1.062 2.485 ( -0.756 1.701 0.450) 1.915 2.524 ( -0.243 -1.956 0.316) 1.996 3.058 ( -1.066 4.120 -0.008) 4.256 3.109 ( -0.153 0.322 -0.268) 0.446 3.234 ( -0.774 0.480 -0.408) 0.998 3.249 ( -0.580 -2.304 -0.078) 2.377 3.329 ( -0.197 3.796 -0.241) 3.809 3.487 ( -0.096 -9.139 -0.000) 9.140 3.854 ( 1.069 7.020 -0.049) 7.101 3.989 ( 0.539 -6.090 0.034) 6.114 4.801 ( 0.224 0.824 0.222) 0.882 4.815 ( 0.054 -0.487 -0.124) 0.506 5.339 ( -0.708 9.939 -0.742) 9.992 5.501 ( 0.019 -3.103 0.012) 3.103 5.700 ( 1.238 2.088 -0.064) 2.428 5.819 ( 1.176 -6.943 0.322) 7.049 6.852 ( -0.332 2.251 -0.508) 2.332 6.894 ( -0.610 -1.774 -0.343) 1.907 7.112 ( -0.706 0.623 1.524) 1.791 7.142 ( -0.505 -2.315 1.221) 2.665 ======================= Grid point 159 (89/110) ======================= q-point: (-0.29 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 1.024 4.818 -0.927) 5.012 0.981 ( 4.077 -0.255 -1.140) 4.241 0.991 ( 2.418 1.768 -4.464) 5.376 1.084 ( 8.541 -4.761 -1.894) 9.961 1.267 ( 0.453 7.841 0.709) 7.886 1.308 ( -0.228 3.456 -2.621) 4.343 1.380 ( -0.927 -2.020 -1.988) 2.982 1.408 ( 0.175 -4.440 2.167) 4.944 1.454 ( 0.256 2.407 3.213) 4.023 1.555 ( 1.574 -7.548 1.556) 7.866 1.965 ( -0.854 1.525 -0.836) 1.937 1.993 ( 0.339 -1.165 -0.057) 1.215 2.077 ( -0.381 5.680 0.990) 5.779 2.169 ( -0.587 -2.737 0.577) 2.858 2.249 ( -1.122 0.328 0.107) 1.174 2.266 ( -1.538 -0.935 -0.092) 1.802 2.467 ( -1.460 1.462 0.353) 2.096 2.508 ( -1.400 -2.356 -0.160) 2.745 3.036 ( -1.477 4.427 0.823) 4.739 3.099 ( -0.717 -0.344 -0.024) 0.796 3.203 ( -1.962 0.286 -0.384) 2.020 3.229 ( -1.202 -1.912 -0.302) 2.278 3.327 ( 0.034 4.127 0.149) 4.129 3.485 ( -0.078 -9.117 0.091) 9.118 3.880 ( 1.640 6.184 -0.646) 6.430 4.001 ( 0.749 -5.648 -0.310) 5.706 4.807 ( 0.249 0.689 -0.044) 0.734 4.817 ( 0.159 -0.245 -0.057) 0.298 5.334 ( 0.201 9.972 0.803) 10.006 5.504 ( 0.223 -4.340 0.219) 4.352 5.725 ( 1.624 2.586 -1.260) 3.304 5.837 ( 0.883 -6.394 -1.139) 6.554 6.848 ( 0.094 2.176 0.329) 2.202 6.889 ( 0.010 -1.721 0.783) 1.891 7.089 ( -2.344 0.881 0.581) 2.571 7.125 ( -1.781 -2.603 0.404) 3.180 ======================= Grid point 160 (90/110) ======================= q-point: (-0.14 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.400 3.529 -4.879) 6.035 0.946 ( -0.419 -0.635 -4.028) 4.099 1.095 ( 3.502 5.440 -1.535) 6.649 1.204 ( 0.535 -2.568 -1.829) 3.198 1.290 ( 3.626 5.022 -2.138) 6.553 1.314 ( 3.581 3.461 0.645) 5.022 1.384 ( 2.238 -2.538 0.331) 3.399 1.438 ( 0.879 -4.210 2.164) 4.815 1.492 ( 1.480 2.314 2.490) 3.707 1.587 ( 0.668 -6.329 1.021) 6.445 1.928 ( -1.873 1.959 -1.034) 2.901 1.963 ( -2.843 -1.809 -1.327) 3.622 2.073 ( -1.128 6.042 1.598) 6.350 2.176 ( 0.030 -3.310 0.853) 3.419 2.230 ( -0.286 0.612 0.307) 0.742 2.257 ( 0.771 -1.535 1.227) 2.111 2.430 ( -2.272 0.862 -0.670) 2.521 2.470 ( -2.082 -2.672 -0.856) 3.494 3.022 ( -0.714 4.388 1.837) 4.811 3.087 ( -0.487 -0.904 0.500) 1.142 3.165 ( -1.499 1.372 -0.590) 2.116 3.205 ( -0.927 -1.011 -0.552) 1.478 3.331 ( 0.175 3.420 0.383) 3.446 3.485 ( -0.015 -9.161 0.155) 9.163 3.901 ( 1.053 5.427 -1.160) 5.648 4.009 ( 0.420 -5.178 -0.578) 5.227 4.810 ( 0.151 0.692 -0.172) 0.729 4.819 ( 0.113 -0.179 -0.050) 0.217 5.355 ( 0.830 9.680 2.133) 9.947 5.511 ( 0.294 -3.286 0.158) 3.303 5.738 ( 1.012 1.330 -2.107) 2.689 5.834 ( 0.132 -6.032 -2.390) 6.490 6.863 ( 0.931 2.140 1.257) 2.650 6.907 ( 0.948 -2.127 1.870) 2.986 7.037 ( -3.014 1.503 -0.344) 3.386 7.084 ( -2.337 -3.090 -0.444) 3.900 ======================= Grid point 189 (91/110) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.000 0.000 0.000) 0.000 0.750 ( -0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.016 ( -0.000 0.000 -0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.439 ( -0.000 0.000 -0.000) 0.000 1.513 ( -0.000 0.000 0.000) 0.000 1.582 ( -0.000 0.000 0.000) 0.000 1.606 ( -0.000 0.000 0.000) 0.000 1.877 ( -0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 2.094 ( -0.000 0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.257 ( -0.000 0.000 0.000) 0.000 2.438 ( -0.000 0.000 0.000) 0.000 2.606 ( -0.000 0.000 0.000) 0.000 2.670 ( -0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.892 ( -0.000 0.000 0.000) 0.000 2.973 ( -0.000 0.000 0.000) 0.000 3.157 ( -0.000 0.000 0.000) 0.000 3.656 ( -0.000 0.000 0.000) 0.000 3.679 ( -0.000 0.000 0.000) 0.000 3.972 ( -0.000 0.000 0.000) 0.000 4.252 ( -0.000 0.000 0.000) 0.000 4.714 ( -0.000 0.000 0.000) 0.000 4.766 ( -0.000 0.000 0.000) 0.000 4.821 ( -0.000 0.000 0.000) 0.000 4.843 ( -0.000 0.000 0.000) 0.000 6.071 ( -0.000 0.000 0.000) 0.000 6.140 ( -0.000 0.000 0.000) 0.000 6.839 ( -0.000 0.000 0.000) 0.000 6.910 ( 0.000 0.000 0.000) 0.000 7.319 ( 0.000 0.000 0.000) 0.000 7.347 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 191 (92/110) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.087 0.000 -9.665) 9.665 0.727 ( -1.987 0.000 6.841) 7.123 0.828 ( -0.393 0.000 -12.402) 12.408 0.919 ( -0.107 0.000 -4.863) 4.864 1.096 ( 2.368 0.000 9.906) 10.185 1.296 ( -1.901 0.000 -5.943) 6.239 1.471 ( -0.827 0.000 0.202) 0.851 1.557 ( -0.643 0.000 3.043) 3.110 1.591 ( 3.080 0.000 4.786) 5.692 1.594 ( -1.903 0.000 1.585) 2.476 1.780 ( -3.788 0.000 -4.316) 5.743 1.979 ( 3.318 0.000 3.098) 4.539 2.034 ( -4.182 0.000 -2.238) 4.743 2.180 ( -0.559 0.000 1.696) 1.786 2.244 ( -0.782 0.000 -1.209) 1.440 2.444 ( 0.496 0.000 -0.266) 0.563 2.609 ( 0.302 0.000 0.121) 0.326 2.663 ( 0.095 0.000 -0.781) 0.786 2.817 ( 0.066 0.000 -1.232) 1.234 2.956 ( 4.232 0.000 1.621) 4.532 3.001 ( 0.969 0.000 2.827) 2.989 3.155 ( -0.332 0.000 0.314) 0.458 3.628 ( -2.654 0.000 -0.214) 2.663 3.684 ( 1.533 0.000 -1.543) 2.175 3.971 ( 0.003 0.000 -0.244) 0.244 4.253 ( 0.056 0.000 0.103) 0.117 4.708 ( -0.455 0.000 -0.188) 0.492 4.765 ( -0.173 0.000 0.047) 0.179 4.846 ( 0.183 0.000 0.172) 0.251 4.846 ( 1.816 0.000 1.165) 2.158 6.070 ( -0.037 0.000 -0.255) 0.258 6.142 ( 0.133 0.000 0.191) 0.233 6.778 ( -2.903 0.000 -2.518) 3.843 6.981 ( 3.457 0.000 2.314) 4.160 7.216 ( -5.808 0.000 -1.025) 5.897 7.402 ( 2.515 0.000 -0.964) 2.693 ======================= Grid point 192 (93/110) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -2.654 0.000 -11.169) 11.480 0.741 ( 0.136 0.000 -10.680) 10.680 0.820 ( 3.620 0.000 8.107) 8.878 0.945 ( 3.817 0.000 -0.549) 3.856 1.211 ( -2.152 0.000 -6.195) 6.558 1.216 ( 3.256 0.000 8.100) 8.730 1.419 ( -3.781 0.000 -2.901) 4.766 1.542 ( -0.353 0.000 -0.849) 0.920 1.554 ( -3.528 0.000 1.366) 3.784 1.685 ( 1.947 0.000 4.412) 4.822 1.687 ( -2.570 0.000 -3.822) 4.606 1.941 ( -3.569 0.000 -1.035) 3.716 2.050 ( 2.052 0.000 2.122) 2.952 2.164 ( -2.031 0.000 0.884) 2.215 2.220 ( -0.476 0.000 -1.299) 1.384 2.447 ( 0.148 0.000 -0.608) 0.626 2.619 ( 0.541 0.000 0.213) 0.581 2.672 ( 1.067 0.000 -0.242) 1.094 2.827 ( 1.529 0.000 -0.120) 1.534 2.989 ( -0.983 0.000 -1.634) 1.907 3.061 ( 1.967 0.000 4.888) 5.269 3.150 ( -0.415 0.000 0.405) 0.580 3.581 ( -1.505 0.000 -0.430) 1.565 3.713 ( 2.174 0.000 -1.098) 2.436 3.970 ( 0.098 0.000 -0.310) 0.325 4.255 ( 0.070 0.000 0.126) 0.144 4.697 ( -0.547 0.000 -0.220) 0.589 4.762 ( -0.176 0.000 0.089) 0.198 4.851 ( 0.200 0.000 0.196) 0.280 4.889 ( 1.351 0.000 1.418) 1.959 6.067 ( -0.025 0.000 -0.285) 0.286 6.147 ( 0.146 0.000 0.207) 0.253 6.716 ( -1.954 0.000 -1.657) 2.563 7.009 ( -1.158 0.000 -2.515) 2.769 7.155 ( 0.052 0.000 2.064) 2.065 7.427 ( 0.838 0.000 -0.621) 1.043 ======================= Grid point 193 (94/110) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.777 0.000 -3.833) 3.911 0.690 ( 0.150 0.000 -4.264) 4.267 0.941 ( 2.838 0.000 6.562) 7.149 1.018 ( 2.568 0.000 -1.151) 2.814 1.146 ( -0.170 0.000 -2.365) 2.371 1.299 ( -4.780 0.000 -3.962) 6.209 1.326 ( 3.003 0.000 4.515) 5.423 1.482 ( -3.360 0.000 -1.209) 3.570 1.534 ( -0.153 0.000 -0.285) 0.323 1.637 ( -0.789 0.000 -1.207) 1.442 1.731 ( 0.982 0.000 0.878) 1.317 1.895 ( -0.963 0.000 0.131) 0.972 2.085 ( 0.568 0.000 0.696) 0.899 2.128 ( -1.472 0.000 0.091) 1.474 2.211 ( 0.024 0.000 -0.446) 0.446 2.443 ( -0.066 0.000 -0.349) 0.355 2.629 ( 0.285 0.000 0.105) 0.304 2.689 ( 0.573 0.000 0.063) 0.576 2.871 ( 2.700 0.000 0.755) 2.804 2.935 ( -3.059 0.000 -1.102) 3.252 3.109 ( 0.650 0.000 1.425) 1.567 3.146 ( -0.185 0.000 0.185) 0.262 3.566 ( -0.144 0.000 -0.015) 0.145 3.739 ( 0.897 0.000 -0.380) 0.974 3.970 ( 0.080 0.000 -0.135) 0.157 4.257 ( 0.031 0.000 0.055) 0.063 4.687 ( -0.238 0.000 -0.094) 0.256 4.760 ( -0.064 0.000 0.052) 0.083 4.855 ( 0.082 0.000 0.082) 0.116 4.912 ( 0.357 0.000 0.569) 0.672 6.065 ( -0.005 0.000 -0.118) 0.118 6.150 ( 0.059 0.000 0.083) 0.102 6.682 ( -0.683 0.000 -0.578) 0.895 6.964 ( -0.892 0.000 -1.634) 1.862 7.187 ( 0.764 0.000 1.262) 1.475 7.432 ( 0.161 0.000 -0.183) 0.244 ======================= Grid point 197 (95/110) ======================= q-point: ( 0.00 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -0.000 5.019 0.000) 5.019 0.776 ( -0.000 0.906 0.000) 0.906 0.816 ( 0.000 -6.704 -0.000) 6.704 0.868 ( -0.000 -0.872 -0.000) 0.872 1.172 ( -0.000 6.039 0.000) 6.039 1.417 ( 0.000 5.920 0.000) 5.920 1.453 ( -0.000 0.804 0.000) 0.804 1.516 ( -0.000 0.426 0.000) 0.426 1.572 ( 0.000 -0.137 -0.000) 0.137 1.590 ( -0.000 -1.493 0.000) 1.493 1.875 ( -0.000 -1.928 0.000) 1.928 1.895 ( 0.000 1.397 0.000) 1.397 2.069 ( -0.000 -2.035 0.000) 2.035 2.161 ( -0.000 -0.127 0.000) 0.127 2.287 ( -0.000 1.730 0.000) 1.730 2.419 ( -0.000 -2.474 0.000) 2.474 2.572 ( -0.000 -1.868 0.000) 1.868 2.628 ( -0.000 -3.225 0.000) 3.225 2.836 ( 0.000 1.058 0.000) 1.058 2.926 ( -0.000 -2.869 0.000) 2.869 2.948 ( -0.000 3.930 0.000) 3.930 3.247 ( -0.000 6.281 0.000) 6.281 3.605 ( -0.000 -4.143 0.000) 4.143 3.642 ( -0.000 -2.748 0.000) 2.748 3.937 ( -0.000 -3.324 0.000) 3.324 4.243 ( -0.000 -1.397 0.000) 1.397 4.766 ( -0.000 0.073 0.000) 0.073 4.776 ( -0.000 2.686 0.000) 2.686 4.893 ( -0.000 8.746 -0.000) 8.746 4.897 ( 0.000 5.085 0.000) 5.085 6.043 ( -0.000 -2.706 0.000) 2.706 6.116 ( 0.000 -2.395 0.000) 2.395 6.848 ( -0.000 0.806 0.000) 0.806 6.910 ( 0.000 -0.046 0.000) 0.046 7.277 ( 0.000 -3.772 0.000) 3.772 7.292 ( -0.000 -4.762 0.000) 4.762 ======================= Grid point 199 (96/110) ======================= q-point: ( 0.14 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -2.679 -0.138 -11.249) 11.565 0.729 ( 3.642 1.051 -5.216) 6.448 0.776 ( -1.157 2.877 3.060) 4.357 0.984 ( 2.983 -1.343 7.101) 7.818 1.138 ( -1.505 5.352 0.823) 5.620 1.326 ( -2.854 2.765 -6.379) 7.515 1.471 ( -1.630 -0.035 0.326) 1.663 1.552 ( -0.113 -1.586 -0.007) 1.590 1.566 ( 0.309 0.455 -0.072) 0.555 1.610 ( 0.794 0.932 5.246) 5.387 1.783 ( -3.599 -0.130 -2.208) 4.225 1.976 ( 3.056 -0.266 1.607) 3.463 2.039 ( -2.314 0.101 -0.181) 2.324 2.164 ( -0.430 -0.712 0.921) 1.242 2.271 ( -0.973 1.871 -1.427) 2.547 2.423 ( 0.384 -2.697 -0.367) 2.749 2.569 ( -0.130 -2.251 -0.051) 2.255 2.631 ( 0.564 -2.798 -0.483) 2.895 2.828 ( 0.192 1.308 -0.924) 1.612 2.949 ( 1.660 -2.836 -0.549) 3.331 2.991 ( 3.064 2.996 2.399) 4.911 3.266 ( 0.708 7.338 2.423) 7.760 3.592 ( -1.867 -2.988 -0.352) 3.541 3.624 ( -0.104 -4.528 -1.062) 4.652 3.936 ( -0.024 -3.337 -0.233) 3.345 4.245 ( 0.070 -1.286 0.334) 1.330 4.761 ( -0.268 0.608 -0.276) 0.719 4.778 ( 0.071 3.200 -0.875) 3.318 4.872 ( -0.096 3.853 -0.488) 3.885 4.931 ( 0.598 8.022 2.751) 8.502 6.040 ( -0.141 -2.819 -0.283) 2.836 6.118 ( 0.168 -2.339 0.241) 2.357 6.787 ( -2.771 0.897 -2.346) 3.740 6.980 ( 3.401 -0.046 2.187) 4.044 7.179 ( -4.703 -3.216 -1.725) 5.953 7.354 ( 2.536 -4.280 -0.190) 4.979 ======================= Grid point 200 (97/110) ======================= q-point: ( 0.29 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.394 5.563 -7.211) 9.116 0.724 ( 1.594 1.249 -9.549) 9.761 0.835 ( 2.604 1.321 6.986) 7.572 1.044 ( 1.479 4.714 1.892) 5.290 1.184 ( 0.821 -1.160 5.583) 5.761 1.241 ( 0.020 1.928 -4.548) 4.940 1.403 ( -4.667 -1.068 -2.330) 5.324 1.540 ( -0.017 0.719 -1.557) 1.715 1.560 ( -0.860 -0.690 0.071) 1.104 1.599 ( -3.632 -2.702 -1.222) 4.689 1.765 ( 1.222 3.288 2.484) 4.298 1.988 ( -1.421 3.478 0.067) 3.758 2.037 ( 0.995 -1.346 1.289) 2.113 2.147 ( -1.770 -1.134 0.310) 2.125 2.240 ( -0.806 1.612 -1.834) 2.572 2.424 ( 0.129 -2.753 -0.746) 2.855 2.571 ( 0.296 -3.025 0.083) 3.041 2.643 ( 0.786 -2.519 -0.005) 2.639 2.841 ( 1.540 1.426 -0.070) 2.100 2.961 ( -0.058 -1.616 -1.033) 1.919 3.072 ( 3.153 2.017 2.247) 4.366 3.283 ( -1.312 9.200 2.781) 9.700 3.548 ( -1.569 -2.866 -0.245) 3.276 3.636 ( 1.701 -6.412 -1.221) 6.745 3.934 ( 0.034 -3.389 -0.295) 3.402 4.248 ( -0.016 -1.124 0.326) 1.171 4.751 ( -0.479 3.019 -0.764) 3.150 4.767 ( -0.386 1.730 -0.440) 1.827 4.883 ( 0.989 0.912 0.149) 1.354 4.952 ( -0.214 8.338 2.322) 8.658 6.035 ( -0.170 -3.087 -0.330) 3.110 6.124 ( 0.177 -2.228 0.275) 2.252 6.730 ( -1.758 1.305 -1.519) 2.665 7.004 ( -1.271 -0.508 -2.548) 2.893 7.137 ( 0.888 -1.525 1.847) 2.555 7.385 ( 1.019 -3.758 -0.232) 3.900 ======================= Grid point 201 (98/110) ======================= q-point: ( 0.43 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.960 9.503 -1.615) 9.687 0.693 ( 0.621 1.202 -4.215) 4.427 0.926 ( 2.046 -1.608 3.652) 4.484 1.111 ( 2.878 5.936 3.467) 7.453 1.143 ( -1.137 -0.075 -1.790) 2.122 1.259 ( -4.425 -1.932 -4.160) 6.373 1.347 ( 3.982 0.797 3.698) 5.493 1.481 ( -4.793 -0.595 -3.054) 5.714 1.537 ( -0.042 0.537 -0.805) 0.969 1.558 ( -0.380 -3.018 -0.031) 3.042 1.811 ( 1.367 4.496 1.186) 4.847 1.973 ( -0.420 6.537 0.647) 6.582 2.046 ( -0.399 -3.489 -0.055) 3.512 2.117 ( -0.921 -1.188 -0.015) 1.503 2.220 ( -0.192 0.810 -0.806) 1.159 2.420 ( -0.013 -2.568 -0.413) 2.601 2.577 ( 0.159 -3.664 0.038) 3.668 2.656 ( 0.351 -2.509 0.191) 2.541 2.883 ( 2.364 1.102 0.720) 2.706 2.933 ( -1.898 0.066 -1.056) 2.173 3.131 ( 1.557 1.967 0.886) 2.660 3.263 ( -1.505 9.350 0.905) 9.514 3.535 ( -0.114 -2.863 0.107) 2.867 3.657 ( 0.898 -7.033 -0.470) 7.106 3.933 ( 0.042 -3.459 -0.129) 3.462 4.249 ( -0.038 -1.079 0.111) 1.086 4.738 ( -0.288 4.381 -0.392) 4.408 4.761 ( -0.099 0.262 -0.034) 0.283 4.900 ( 0.524 -0.444 0.040) 0.688 4.958 ( -0.289 8.783 0.896) 8.834 6.031 ( -0.073 -3.313 -0.141) 3.316 6.128 ( 0.067 -2.158 0.115) 2.162 6.700 ( -0.589 1.634 -0.522) 1.814 6.960 ( -0.820 -0.312 -1.515) 1.751 7.175 ( 0.890 -1.059 1.104) 1.770 7.395 ( 0.250 -3.372 -0.071) 3.382 ======================= Grid point 205 (99/110) ======================= q-point: ( 0.00 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 -1.862 0.000) 1.862 0.758 ( -0.000 1.681 -0.000) 1.681 0.809 ( -0.000 5.863 0.000) 5.863 0.937 ( 0.000 5.875 0.000) 5.875 1.252 ( -0.000 2.513 0.000) 2.513 1.424 ( -0.000 -3.830 0.000) 3.830 1.491 ( 0.000 0.443 -0.000) 0.443 1.549 ( -0.000 2.671 0.000) 2.671 1.564 ( -0.000 -0.860 0.000) 0.860 1.665 ( -0.000 8.748 0.000) 8.748 1.797 ( -0.000 -5.412 0.000) 5.412 1.916 ( -0.000 0.289 0.000) 0.289 2.027 ( 0.000 -1.799 0.000) 1.799 2.179 ( -0.000 1.720 0.000) 1.720 2.300 ( -0.000 -0.644 0.000) 0.644 2.348 ( -0.000 -3.441 0.000) 3.441 2.526 ( -0.000 -3.426 0.000) 3.426 2.561 ( -0.000 -3.198 0.000) 3.198 2.885 ( 0.000 3.773 0.000) 3.773 2.915 ( -0.000 2.664 0.000) 2.664 3.026 ( -0.000 3.211 0.000) 3.211 3.301 ( -0.000 -2.411 0.000) 2.411 3.509 ( -0.000 -4.996 0.000) 4.996 3.640 ( -0.000 3.741 0.000) 3.741 3.837 ( -0.000 -6.254 0.000) 6.254 4.190 ( -0.000 -3.552 0.000) 3.552 4.773 ( 0.000 0.618 0.000) 0.618 4.807 ( -0.000 0.890 0.000) 0.890 5.042 ( -0.000 8.714 0.000) 8.714 5.119 ( 0.000 11.241 0.000) 11.241 5.964 ( -0.000 -4.849 0.000) 4.849 6.041 ( 0.000 -4.883 0.000) 4.883 6.872 ( -0.000 1.497 0.000) 1.497 6.909 ( -0.000 0.019 0.000) 0.019 7.181 ( 0.000 -5.160 0.000) 5.160 7.181 ( -0.000 -5.452 -0.000) 5.452 ======================= Grid point 207 (100/110) ======================= q-point: ( 0.14 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 1.434 3.097 -8.543) 9.200 0.820 ( 1.123 4.497 1.543) 4.885 0.859 ( 1.647 3.731 4.305) 5.930 0.943 ( 0.267 0.908 4.284) 4.387 1.227 ( -2.125 2.793 0.234) 3.517 1.360 ( -4.137 -0.748 -3.045) 5.191 1.462 ( -2.375 -0.918 0.324) 2.567 1.539 ( -1.384 0.315 -0.858) 1.659 1.566 ( 0.651 -0.758 -2.682) 2.863 1.678 ( -0.569 4.566 -0.062) 4.602 1.769 ( -0.138 0.062 2.573) 2.578 1.966 ( 2.776 -0.666 -0.033) 2.855 2.025 ( -0.428 -1.350 1.147) 1.822 2.172 ( -0.794 1.419 -0.067) 1.627 2.295 ( 0.002 -0.111 -1.227) 1.232 2.345 ( -0.098 -3.518 -0.521) 3.558 2.523 ( -0.006 -2.914 -0.589) 2.973 2.570 ( 0.684 -2.996 0.321) 3.090 2.881 ( 0.438 3.929 -1.070) 4.095 2.933 ( 1.481 1.927 -0.201) 2.439 3.056 ( 2.301 2.836 1.477) 3.940 3.329 ( 2.242 -2.810 1.341) 3.837 3.504 ( -0.048 -5.096 -1.050) 5.203 3.611 ( -3.153 4.558 1.018) 5.635 3.836 ( -0.066 -6.270 -0.190) 6.273 4.193 ( 0.121 -3.601 0.451) 3.631 4.769 ( -0.315 0.601 0.159) 0.697 4.814 ( 0.687 0.718 -0.516) 1.120 5.011 ( -1.436 8.713 -2.728) 9.242 5.141 ( 0.036 10.977 4.035) 11.695 5.957 ( -0.440 -5.134 -0.479) 5.175 6.046 ( 0.256 -4.717 0.508) 4.751 6.813 ( -2.423 1.547 -1.976) 3.488 6.980 ( 3.148 0.035 1.832) 3.642 7.101 ( -2.610 -3.999 -2.394) 5.342 7.248 ( 2.407 -5.574 1.118) 6.174 ======================= Grid point 208 (101/110) ======================= q-point: ( 0.29 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 3.543 5.991 -4.158) 8.108 0.838 ( -0.038 9.026 -5.664) 10.656 0.865 ( -0.573 1.383 5.438) 5.640 1.020 ( 1.491 -4.457 6.398) 7.939 1.204 ( -1.636 1.223 3.265) 3.851 1.277 ( -0.770 0.892 -3.478) 3.672 1.386 ( -4.880 -0.765 -1.119) 5.065 1.505 ( -0.657 -2.494 -1.879) 3.191 1.547 ( -0.824 -1.314 -1.522) 2.173 1.655 ( -0.608 6.690 -2.311) 7.104 1.819 ( 1.780 1.810 3.843) 4.606 1.986 ( -0.104 -2.279 -1.175) 2.566 2.040 ( 0.659 0.051 2.723) 2.802 2.148 ( -1.245 1.637 -0.825) 2.216 2.276 ( -0.755 1.626 -2.459) 3.043 2.343 ( 0.345 -4.004 -0.514) 4.052 2.517 ( -0.112 -2.609 -0.683) 2.700 2.589 ( 0.837 -2.502 0.801) 2.757 2.893 ( 1.343 3.741 -0.333) 3.988 2.955 ( 0.854 1.485 -0.631) 1.826 3.119 ( 2.639 2.038 1.689) 3.738 3.392 ( 2.570 -3.111 2.184) 4.588 3.495 ( 0.164 -5.275 -1.783) 5.571 3.548 ( -3.764 5.677 1.031) 6.889 3.833 ( -0.042 -6.303 -0.250) 6.308 4.198 ( 0.028 -3.649 0.519) 3.685 4.767 ( -0.125 0.585 0.332) 0.684 4.819 ( 0.310 0.773 -0.880) 1.211 4.968 ( -1.144 7.771 -1.683) 8.033 5.164 ( -0.352 11.059 3.236) 11.528 5.944 ( -0.522 -5.659 -0.526) 5.707 6.055 ( 0.237 -4.467 0.550) 4.507 6.766 ( -1.317 2.111 -1.246) 2.783 6.987 ( -1.441 -1.143 -2.535) 3.132 7.103 ( 2.326 -1.603 1.638) 3.265 7.289 ( 1.325 -5.162 0.526) 5.356 ======================= Grid point 209 (102/110) ======================= q-point: ( 0.43 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 2.507 4.962 -1.299) 5.709 0.790 ( -1.410 9.959 -1.638) 10.191 0.894 ( 0.362 -0.541 1.622) 1.747 1.076 ( 1.581 -5.430 3.658) 6.735 1.154 ( -3.677 -2.327 -1.050) 4.477 1.298 ( -0.579 4.238 -2.614) 5.013 1.331 ( 2.475 -1.120 3.146) 4.156 1.476 ( -1.469 -0.859 -1.896) 2.548 1.519 ( -0.952 -1.460 -0.133) 1.748 1.624 ( -0.582 8.140 -1.874) 8.373 1.884 ( 2.224 0.964 3.549) 4.298 1.954 ( -1.712 -3.505 -2.702) 4.745 2.072 ( 0.170 -1.227 2.325) 2.634 2.128 ( 0.072 5.518 -0.651) 5.557 2.241 ( -0.874 1.152 -1.782) 2.295 2.347 ( 0.258 -3.521 -0.260) 3.540 2.512 ( -0.072 -2.713 -0.267) 2.727 2.606 ( 0.337 -2.231 0.464) 2.304 2.924 ( 1.635 3.015 0.314) 3.444 2.952 ( -0.727 2.112 -0.597) 2.312 3.167 ( 1.188 1.261 0.735) 1.882 3.444 ( 1.239 -1.563 2.053) 2.862 3.476 ( -1.179 0.964 -1.136) 1.899 3.506 ( -0.557 -1.454 -0.358) 1.598 3.831 ( -0.003 -6.337 -0.113) 6.338 4.201 ( -0.026 -3.633 0.209) 3.639 4.768 ( 0.004 0.607 0.243) 0.654 4.815 ( -0.020 1.281 -0.528) 1.386 4.946 ( -0.369 6.546 -0.483) 6.574 5.174 ( -0.191 11.241 1.163) 11.303 5.933 ( -0.226 -6.022 -0.220) 6.030 6.061 ( 0.082 -4.331 0.224) 4.337 6.744 ( -0.393 2.504 -0.419) 2.569 6.950 ( -0.638 -0.740 -1.218) 1.561 7.149 ( 1.083 -1.305 0.814) 1.881 7.308 ( 0.418 -4.758 0.162) 4.779 ======================= Grid point 213 (103/110) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 2.472 0.000) 2.472 0.853 ( -0.000 4.977 -0.000) 4.977 0.918 ( -0.000 5.652 -0.000) 5.652 1.068 ( -0.000 6.405 0.000) 6.405 1.302 ( -0.000 2.873 0.000) 2.873 1.333 ( 0.000 -4.076 0.000) 4.076 1.498 ( 0.000 0.350 -0.000) 0.350 1.538 ( -0.000 -2.065 0.000) 2.065 1.598 ( -0.000 1.510 0.000) 1.510 1.648 ( -0.000 -7.332 0.000) 7.332 1.844 ( -0.000 5.871 0.000) 5.871 1.908 ( -0.000 -0.778 0.000) 0.778 2.009 ( -0.000 0.758 0.000) 0.758 2.216 ( -0.000 0.965 0.000) 0.965 2.266 ( -0.000 -1.819 0.000) 1.819 2.302 ( -0.000 -0.791 0.000) 0.791 2.440 ( 0.000 -4.284 0.000) 4.284 2.491 ( -0.000 -3.751 0.000) 3.751 2.984 ( 0.000 5.467 0.000) 5.467 3.011 ( -0.000 5.048 0.000) 5.048 3.087 ( -0.000 3.616 0.000) 3.616 3.205 ( -0.000 -5.108 0.000) 5.108 3.404 ( -0.000 -4.991 0.000) 4.991 3.674 ( -0.000 -7.869 0.000) 7.869 3.764 ( 0.000 5.564 0.000) 5.564 4.104 ( 0.000 -4.643 0.000) 4.643 4.790 ( 0.000 0.946 0.000) 0.946 4.819 ( -0.000 0.298 0.000) 0.298 5.243 ( -0.000 10.355 0.000) 10.355 5.328 ( 0.000 8.898 0.000) 8.898 5.851 ( -0.000 -5.922 0.000) 5.922 5.916 ( 0.000 -7.118 0.000) 7.118 6.908 ( 0.000 2.005 0.000) 2.005 6.914 ( -0.000 0.564 -0.000) 0.564 7.077 ( -0.000 -4.719 -0.000) 4.719 7.081 ( 0.000 -4.133 0.000) 4.133 ======================= Grid point 215 (104/110) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 2.479 4.243 -1.665) 5.189 0.880 ( 1.023 2.334 2.032) 3.260 0.934 ( -0.163 4.998 4.435) 6.684 1.057 ( -0.844 7.404 -0.238) 7.456 1.275 ( -2.472 2.291 -0.287) 3.383 1.307 ( -2.041 -3.420 -1.051) 4.119 1.439 ( -5.872 -2.041 0.668) 6.252 1.527 ( -1.482 -2.496 -0.735) 2.994 1.541 ( -1.551 -0.407 -3.243) 3.617 1.672 ( 0.904 -2.943 2.310) 3.849 1.859 ( 1.672 4.479 -0.065) 4.782 1.960 ( 3.628 -0.175 0.095) 3.633 2.006 ( -0.709 1.248 0.481) 1.514 2.207 ( -1.247 1.720 -0.659) 2.224 2.256 ( 0.933 -2.726 -0.302) 2.897 2.309 ( -0.128 -0.906 -0.757) 1.188 2.451 ( 1.225 -3.444 -0.324) 3.669 2.508 ( 1.154 -3.097 1.004) 3.455 2.976 ( 0.399 4.851 -1.903) 5.226 3.021 ( 0.446 5.473 0.414) 5.506 3.108 ( 1.755 2.832 0.942) 3.463 3.227 ( 1.944 -5.090 0.686) 5.492 3.399 ( -0.156 -4.934 -0.889) 5.016 3.672 ( -0.144 -7.530 -0.115) 7.532 3.751 ( -1.666 5.754 1.028) 6.078 4.105 ( -0.058 -4.804 0.334) 4.816 4.786 ( -0.352 0.991 0.241) 1.079 4.822 ( 0.272 0.120 -0.269) 0.401 5.209 ( -1.444 10.178 -3.358) 10.815 5.351 ( 0.232 9.158 4.019) 10.004 5.836 ( -0.928 -6.455 -1.035) 6.603 5.927 ( 0.402 -6.700 1.283) 6.834 6.849 ( -1.947 1.942 -1.644) 3.203 6.982 ( 1.801 0.066 0.724) 1.942 7.025 ( -0.258 -3.021 -1.361) 3.323 7.140 ( 2.316 -4.629 1.719) 5.454 ======================= Grid point 216 (105/110) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 2.718 5.932 -1.988) 6.821 0.887 ( -2.469 0.878 4.137) 4.897 0.955 ( 0.411 -0.300 1.973) 2.038 1.047 ( -1.328 9.765 -0.124) 9.856 1.195 ( -5.514 -2.357 0.482) 6.016 1.269 ( -0.222 -1.329 -0.572) 1.464 1.363 ( -1.355 -1.254 1.598) 2.441 1.481 ( -1.128 0.054 -2.772) 2.993 1.515 ( -0.528 -1.619 -1.616) 2.348 1.696 ( -0.188 -4.165 1.735) 4.516 1.892 ( 1.650 4.621 -0.836) 4.977 1.979 ( -1.724 2.522 -0.521) 3.099 2.018 ( 1.359 -1.118 1.829) 2.538 2.187 ( 0.253 1.604 -0.645) 1.747 2.283 ( 1.494 -1.317 -0.471) 2.046 2.289 ( -0.750 -1.364 -1.294) 2.024 2.469 ( 0.722 -1.448 -0.407) 1.669 2.540 ( 1.177 -2.378 1.167) 2.899 2.978 ( 0.984 4.118 -1.319) 4.435 3.031 ( 0.435 5.299 0.023) 5.317 3.154 ( 1.899 1.858 1.148) 2.895 3.280 ( 2.609 -5.288 1.016) 5.984 3.387 ( -0.184 -4.853 -1.428) 5.062 3.667 ( -0.359 -5.840 -0.048) 5.851 3.722 ( -1.928 5.230 1.048) 5.672 4.106 ( -0.126 -5.127 0.419) 5.145 4.783 ( -0.185 0.978 0.405) 1.075 4.823 ( 0.058 -0.102 -0.416) 0.433 5.159 ( -1.346 10.117 -2.475) 10.502 5.379 ( -0.052 9.393 3.208) 9.926 5.809 ( -0.974 -7.089 -0.884) 7.210 5.943 ( 0.278 -6.297 1.175) 6.412 6.813 ( -0.886 2.414 -1.039) 2.773 6.956 ( -1.237 -1.844 -2.135) 3.080 7.079 ( 2.880 -0.557 1.509) 3.299 7.188 ( 1.626 -4.320 1.019) 4.727 ======================= Grid point 217 (106/110) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.179 3.615 0.413) 3.643 0.890 ( 0.304 1.392 0.442) 1.492 0.947 ( -3.585 -1.405 0.534) 3.887 1.025 ( 3.096 3.119 -0.335) 4.407 1.106 ( -4.384 1.410 -0.209) 4.610 1.298 ( 1.648 -1.687 1.075) 2.592 1.379 ( 0.414 2.550 1.335) 2.908 1.453 ( 0.214 -0.965 -1.416) 1.727 1.496 ( -0.422 -0.698 -0.912) 1.224 1.686 ( -1.200 -6.019 0.307) 6.146 1.900 ( 0.076 6.073 -0.662) 6.109 1.954 ( -0.315 0.963 -0.247) 1.043 2.039 ( -0.038 -1.140 0.941) 1.479 2.209 ( 1.450 1.620 0.837) 2.330 2.260 ( -0.994 0.207 -1.580) 1.878 2.303 ( 0.556 -0.888 -0.169) 1.061 2.473 ( 0.102 -0.453 -0.256) 0.530 2.563 ( 0.463 -2.053 0.531) 2.171 2.989 ( 0.590 3.353 -0.433) 3.432 3.037 ( 0.122 5.423 0.021) 5.425 3.187 ( 0.748 1.196 0.489) 1.493 3.330 ( 1.521 -5.709 1.069) 6.004 3.372 ( -0.366 -4.653 -1.276) 4.838 3.659 ( -0.371 -1.919 0.083) 1.957 3.700 ( -0.669 2.255 0.312) 2.372 4.106 ( -0.074 -5.349 0.184) 5.352 4.784 ( -0.013 0.914 0.258) 0.950 4.819 ( -0.052 -0.167 -0.254) 0.308 5.129 ( -0.525 10.076 -0.865) 10.126 5.394 ( -0.056 9.547 1.164) 9.618 5.791 ( -0.407 -7.431 -0.331) 7.450 5.952 ( 0.085 -6.117 0.453) 6.134 6.798 ( -0.225 2.667 -0.351) 2.700 6.929 ( -0.421 -1.303 -0.858) 1.616 7.127 ( 1.121 -0.715 0.600) 1.459 7.215 ( 0.586 -3.980 0.341) 4.038 ======================= Grid point 221 (107/110) ======================= q-point: ( 0.00 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.000 3.803 0.000) 3.803 0.880 ( -0.000 -1.469 0.000) 1.469 1.066 ( -0.000 6.871 0.000) 6.871 1.153 ( -0.000 -0.402 0.000) 0.402 1.310 ( 0.000 3.727 0.000) 3.727 1.379 ( -0.000 4.439 0.000) 4.439 1.443 ( 0.000 -6.852 0.000) 6.852 1.473 ( -0.000 -4.115 0.000) 4.115 1.562 ( -0.000 0.621 -0.000) 0.621 1.596 ( 0.000 -1.569 0.000) 1.569 1.897 ( 0.000 0.363 -0.000) 0.363 1.897 ( -0.000 -0.105 0.000) 0.105 2.072 ( -0.000 4.468 0.000) 4.468 2.165 ( -0.000 -4.307 0.000) 4.307 2.283 ( 0.000 2.020 0.000) 2.020 2.308 ( -0.000 0.373 0.000) 0.373 2.374 ( 0.000 -1.203 0.000) 1.203 2.411 ( -0.000 -3.625 0.000) 3.625 3.067 ( -0.000 1.337 0.000) 1.337 3.082 ( -0.000 1.917 0.000) 1.917 3.140 ( 0.000 0.754 0.000) 0.754 3.182 ( -0.000 1.801 0.000) 1.801 3.342 ( -0.000 1.833 0.000) 1.833 3.488 ( -0.000 -9.333 0.000) 9.333 3.887 ( 0.000 5.841 0.000) 5.841 4.001 ( -0.000 -5.284 0.000) 5.284 4.808 ( 0.000 0.753 0.000) 0.753 4.819 ( -0.000 -0.276 0.000) 0.276 5.444 ( -0.000 8.070 -0.000) 8.070 5.478 ( 0.000 4.927 0.000) 4.927 5.736 ( -0.000 -4.248 0.000) 4.248 5.763 ( -0.000 -6.719 0.000) 6.719 6.938 ( 0.000 1.829 0.000) 1.829 6.953 ( -0.000 2.391 -0.000) 2.391 6.992 ( -0.000 -3.405 -0.000) 3.405 7.009 ( 0.000 -3.005 0.000) 3.005 ======================= Grid point 223 (108/110) ======================= q-point: ( 0.14 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 2.136 3.453 0.589) 4.103 0.894 ( 0.971 -1.060 0.996) 1.748 1.072 ( -0.808 7.160 0.405) 7.217 1.170 ( 1.224 0.413 1.122) 1.711 1.250 ( -4.852 0.793 1.063) 5.030 1.321 ( -8.164 -1.831 -0.077) 8.367 1.382 ( -2.152 1.181 0.611) 2.530 1.467 ( -0.878 -4.125 -0.297) 4.228 1.547 ( -0.443 1.560 -2.345) 2.851 1.602 ( 0.031 -3.485 -0.416) 3.510 1.906 ( 1.253 1.408 0.965) 2.118 1.936 ( 2.080 -1.511 1.072) 2.786 2.094 ( 1.800 5.161 -0.366) 5.478 2.188 ( 1.835 -3.920 -0.130) 4.330 2.244 ( -1.563 2.000 -1.153) 2.788 2.286 ( -1.674 -1.681 -1.307) 2.709 2.411 ( 2.792 0.099 0.924) 2.943 2.446 ( 2.122 -2.708 1.419) 3.721 3.061 ( 0.338 2.745 -1.743) 3.269 3.089 ( 0.299 0.598 0.486) 0.827 3.159 ( 1.867 0.725 -0.095) 2.005 3.194 ( 1.024 1.209 0.377) 1.629 3.340 ( -0.088 2.092 -0.359) 2.124 3.488 ( -0.001 -9.305 -0.071) 9.305 3.880 ( -0.892 6.085 0.614) 6.180 3.999 ( -0.391 -5.453 0.343) 5.478 4.806 ( -0.240 0.837 0.164) 0.886 4.819 ( -0.033 -0.384 -0.037) 0.388 5.411 ( -1.276 8.780 -3.085) 9.393 5.496 ( 0.250 3.072 1.789) 3.564 5.718 ( -1.035 -3.028 -0.403) 3.225 5.782 ( 0.390 -6.800 2.375) 7.214 6.893 ( -1.530 2.377 -1.551) 3.224 6.947 ( -1.528 -2.800 -1.919) 3.723 7.015 ( 3.070 1.454 1.719) 3.807 7.062 ( 2.536 -3.014 1.710) 4.294 ======================= Grid point 224 (109/110) ======================= q-point: ( 0.29 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 2.765 2.768 0.944) 4.025 0.914 ( -1.380 1.503 2.905) 3.550 0.997 ( -3.847 3.346 -1.941) 5.455 1.089 ( -10.140 -5.176 -1.673) 11.507 1.231 ( 2.092 4.493 3.728) 6.202 1.259 ( 0.843 1.053 1.485) 2.007 1.352 ( -1.200 1.266 0.777) 1.909 1.440 ( -1.416 -4.552 -0.601) 4.804 1.518 ( -0.463 1.857 -2.817) 3.406 1.583 ( -1.415 -4.909 -0.959) 5.198 1.941 ( 1.218 1.496 1.279) 2.315 1.973 ( 0.574 -1.641 1.601) 2.363 2.104 ( -0.421 5.878 -1.261) 6.027 2.195 ( 0.037 -2.121 -1.655) 2.690 2.249 ( 1.055 -0.587 0.216) 1.226 2.264 ( 0.840 -1.038 -0.075) 1.337 2.465 ( 1.961 0.777 0.476) 2.163 2.494 ( 1.781 -1.943 1.092) 2.853 3.060 ( 0.649 3.431 -1.359) 3.747 3.098 ( 0.419 0.275 0.131) 0.518 3.200 ( 2.173 0.382 -0.107) 2.209 3.222 ( 1.475 -0.184 0.325) 1.521 3.334 ( -0.153 2.785 -0.473) 2.829 3.487 ( 0.017 -9.244 -0.094) 9.245 3.864 ( -1.160 6.663 0.704) 6.800 3.992 ( -0.517 -5.844 0.416) 5.881 4.803 ( -0.197 0.864 0.255) 0.922 4.817 ( -0.129 -0.460 -0.067) 0.482 5.367 ( -1.167 9.619 -2.301) 9.959 5.504 ( -0.137 -0.413 0.448) 0.624 5.700 ( -0.865 -0.189 0.674) 1.113 5.803 ( 0.151 -6.995 1.982) 7.272 6.864 ( -0.667 2.451 -1.052) 2.750 6.913 ( -0.812 -2.299 -1.457) 2.841 7.082 ( 2.554 0.877 1.293) 2.993 7.117 ( 2.038 -2.567 1.168) 3.480 ======================= Grid point 225 (110/110) ======================= q-point: ( 0.43 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -2.673 1.640 2.043) 3.743 0.905 ( -5.613 -1.049 -1.882) 6.013 0.966 ( 1.598 0.682 1.437) 2.255 0.984 ( 0.774 -0.753 -1.342) 1.722 1.261 ( -0.630 8.415 0.053) 8.438 1.292 ( 1.177 2.324 1.552) 3.032 1.373 ( 1.387 -3.203 1.593) 3.837 1.416 ( -0.516 -4.663 -0.006) 4.692 1.498 ( 0.354 0.836 -1.724) 1.948 1.539 ( -2.126 -4.720 -0.938) 5.261 1.963 ( 0.285 0.805 0.631) 1.062 1.979 ( -0.387 -0.451 0.404) 0.719 2.086 ( -0.326 5.545 -0.539) 5.581 2.186 ( -0.060 -3.630 -0.628) 3.685 2.268 ( 0.717 0.993 0.215) 1.244 2.288 ( 0.779 -0.785 0.149) 1.116 2.490 ( 0.591 1.495 0.037) 1.608 2.523 ( 0.662 -1.731 0.396) 1.895 3.064 ( 0.334 3.531 -0.475) 3.579 3.106 ( 0.215 0.263 0.042) 0.342 3.230 ( 0.872 0.757 -0.026) 1.155 3.247 ( 0.790 -2.096 0.100) 2.242 3.329 ( -0.102 3.645 -0.232) 3.654 3.487 ( 0.016 -9.198 -0.044) 9.198 3.851 ( -0.534 7.161 0.292) 7.187 3.987 ( -0.240 -6.166 0.180) 6.174 4.802 ( -0.056 0.758 0.150) 0.775 4.814 ( -0.085 -0.385 -0.056) 0.399 5.340 ( -0.465 10.011 -0.829) 10.056 5.502 ( -0.127 -2.782 -0.046) 2.785 5.694 ( -0.315 1.865 0.467) 1.949 5.814 ( 0.031 -7.065 0.752) 7.105 6.851 ( -0.163 2.411 -0.372) 2.445 6.896 ( -0.239 -1.910 -0.544) 2.000 7.124 ( 0.988 0.493 0.478) 1.203 7.151 ( 0.779 -2.197 0.417) 2.368 =================== 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 3/13608 10.0 8.229 14.307 11.661 0.000 2.482 0.000 3/13608 20.0 1.977 3.595 2.788 0.000 0.595 0.000 3/13608 30.0 1.067 1.965 1.483 0.000 0.316 0.000 3/13608 40.0 0.732 1.377 1.008 0.000 0.214 0.000 3/13608 50.0 0.559 1.077 0.766 0.000 0.161 0.000 3/13608 60.0 0.454 0.891 0.619 0.000 0.130 0.000 3/13608 70.0 0.382 0.763 0.519 0.000 0.108 0.000 3/13608 80.0 0.331 0.668 0.448 0.000 0.093 0.000 3/13608 90.0 0.292 0.595 0.394 0.000 0.082 0.000 3/13608 100.0 0.261 0.537 0.352 0.000 0.073 0.000 3/13608 110.0 0.236 0.489 0.319 0.000 0.066 0.000 3/13608 120.0 0.216 0.449 0.291 0.000 0.060 0.000 3/13608 130.0 0.199 0.415 0.267 0.000 0.055 0.000 3/13608 140.0 0.184 0.386 0.248 0.000 0.051 0.000 3/13608 150.0 0.172 0.361 0.231 0.000 0.047 0.000 3/13608 160.0 0.161 0.339 0.216 0.000 0.044 0.000 3/13608 170.0 0.151 0.319 0.203 0.000 0.042 0.000 3/13608 180.0 0.143 0.302 0.191 0.000 0.039 0.000 3/13608 190.0 0.135 0.286 0.181 0.000 0.037 0.000 3/13608 200.0 0.128 0.272 0.172 0.000 0.035 0.000 3/13608 210.0 0.122 0.259 0.164 0.000 0.034 0.000 3/13608 220.0 0.116 0.248 0.156 0.000 0.032 0.000 3/13608 230.0 0.111 0.237 0.149 0.000 0.031 0.000 3/13608 240.0 0.107 0.227 0.143 0.000 0.029 0.000 3/13608 250.0 0.102 0.218 0.137 0.000 0.028 0.000 3/13608 260.0 0.098 0.210 0.132 0.000 0.027 0.000 3/13608 270.0 0.095 0.202 0.127 0.000 0.026 0.000 3/13608 280.0 0.091 0.195 0.122 0.000 0.025 0.000 3/13608 290.0 0.088 0.188 0.118 0.000 0.024 0.000 3/13608 300.0 0.085 0.182 0.114 0.000 0.023 0.000 3/13608 310.0 0.082 0.176 0.110 0.000 0.023 0.000 3/13608 320.0 0.080 0.171 0.107 0.000 0.022 0.000 3/13608 330.0 0.077 0.166 0.104 0.000 0.021 0.000 3/13608 340.0 0.075 0.161 0.101 0.000 0.021 0.000 3/13608 350.0 0.073 0.156 0.098 0.000 0.020 0.000 3/13608 360.0 0.071 0.152 0.095 0.000 0.019 0.000 3/13608 370.0 0.069 0.148 0.092 0.000 0.019 0.000 3/13608 380.0 0.067 0.144 0.090 0.000 0.018 0.000 3/13608 390.0 0.065 0.140 0.088 0.000 0.018 0.000 3/13608 400.0 0.064 0.137 0.085 0.000 0.017 0.000 3/13608 410.0 0.062 0.134 0.083 0.000 0.017 0.000 3/13608 420.0 0.061 0.130 0.081 0.000 0.017 0.000 3/13608 430.0 0.059 0.127 0.079 0.000 0.016 0.000 3/13608 440.0 0.058 0.125 0.078 0.000 0.016 0.000 3/13608 450.0 0.057 0.122 0.076 0.000 0.016 0.000 3/13608 460.0 0.056 0.119 0.074 0.000 0.015 0.000 3/13608 470.0 0.054 0.117 0.073 0.000 0.015 0.000 3/13608 480.0 0.053 0.114 0.071 0.000 0.015 0.000 3/13608 490.0 0.052 0.112 0.070 0.000 0.014 0.000 3/13608 500.0 0.051 0.110 0.068 0.000 0.014 0.000 3/13608 510.0 0.050 0.108 0.067 0.000 0.014 0.000 3/13608 520.0 0.049 0.105 0.066 0.000 0.013 0.000 3/13608 530.0 0.048 0.103 0.064 0.000 0.013 0.000 3/13608 540.0 0.047 0.102 0.063 0.000 0.013 0.000 3/13608 550.0 0.046 0.100 0.062 0.000 0.013 0.000 3/13608 560.0 0.046 0.098 0.061 0.000 0.012 0.000 3/13608 570.0 0.045 0.096 0.060 0.000 0.012 0.000 3/13608 580.0 0.044 0.095 0.059 0.000 0.012 0.000 3/13608 590.0 0.043 0.093 0.058 0.000 0.012 0.000 3/13608 600.0 0.043 0.091 0.057 0.000 0.012 0.000 3/13608 610.0 0.042 0.090 0.056 0.000 0.011 0.000 3/13608 620.0 0.041 0.089 0.055 0.000 0.011 0.000 3/13608 630.0 0.041 0.087 0.054 0.000 0.011 0.000 3/13608 640.0 0.040 0.086 0.053 0.000 0.011 0.000 3/13608 650.0 0.039 0.084 0.052 0.000 0.011 0.000 3/13608 660.0 0.039 0.083 0.052 0.000 0.011 0.000 3/13608 670.0 0.038 0.082 0.051 0.000 0.010 0.000 3/13608 680.0 0.038 0.081 0.050 0.000 0.010 0.000 3/13608 690.0 0.037 0.080 0.049 0.000 0.010 0.000 3/13608 700.0 0.036 0.078 0.049 0.000 0.010 0.000 3/13608 710.0 0.036 0.077 0.048 0.000 0.010 0.000 3/13608 720.0 0.035 0.076 0.047 0.000 0.010 0.000 3/13608 730.0 0.035 0.075 0.047 0.000 0.010 0.000 3/13608 740.0 0.034 0.074 0.046 0.000 0.009 0.000 3/13608 750.0 0.034 0.073 0.045 0.000 0.009 0.000 3/13608 760.0 0.034 0.072 0.045 0.000 0.009 0.000 3/13608 770.0 0.033 0.071 0.044 0.000 0.009 0.000 3/13608 780.0 0.033 0.070 0.044 0.000 0.009 0.000 3/13608 790.0 0.032 0.070 0.043 0.000 0.009 0.000 3/13608 800.0 0.032 0.069 0.043 0.000 0.009 0.000 3/13608 810.0 0.032 0.068 0.042 0.000 0.009 0.000 3/13608 820.0 0.031 0.067 0.042 0.000 0.009 0.000 3/13608 830.0 0.031 0.066 0.041 0.000 0.008 0.000 3/13608 840.0 0.030 0.065 0.041 0.000 0.008 0.000 3/13608 850.0 0.030 0.065 0.040 0.000 0.008 0.000 3/13608 860.0 0.030 0.064 0.040 0.000 0.008 0.000 3/13608 870.0 0.029 0.063 0.039 0.000 0.008 0.000 3/13608 880.0 0.029 0.062 0.039 0.000 0.008 0.000 3/13608 890.0 0.029 0.062 0.038 0.000 0.008 0.000 3/13608 900.0 0.028 0.061 0.038 0.000 0.008 0.000 3/13608 910.0 0.028 0.060 0.037 0.000 0.008 0.000 3/13608 920.0 0.028 0.060 0.037 0.000 0.008 0.000 3/13608 930.0 0.027 0.059 0.037 0.000 0.008 0.000 3/13608 940.0 0.027 0.058 0.036 0.000 0.007 0.000 3/13608 950.0 0.027 0.058 0.036 0.000 0.007 0.000 3/13608 960.0 0.027 0.057 0.036 0.000 0.007 0.000 3/13608 970.0 0.026 0.057 0.035 0.000 0.007 0.000 3/13608 980.0 0.026 0.056 0.035 0.000 0.007 0.000 3/13608 990.0 0.026 0.055 0.034 0.000 0.007 0.000 3/13608 1000.0 0.026 0.055 0.034 0.000 0.007 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m796.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:52:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|