----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:30:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.335895935000000 3.335895935000000 2.153215005000000 b 3.335895935000000 -3.335895935000000 2.153215005000000 c 3.335895935000000 3.335895935000000 -2.153215005000000 Atomic positions (fractional): *1 F 0.28403408916324 0.09424071728978 0.37827480645303 18.998 *2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 F 0.71596591083676 0.90575928271022 0.62172519354697 18.998 4 F 0.09424071728978 0.71596591083676 0.81020662812654 18.998 5 F 0.90575928271022 0.28403408916324 0.18979337187346 18.998 *6 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.671791870000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.671791870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.306430010000000 Atomic positions (fractional): *1 F 0.59424071728978 0.78403408916324 0.50000000000000 18.998 > 1 *2 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 3 F 0.40575928271022 0.21596591083676 0.50000000000000 18.998 > 3 4 F 0.71596591083676 0.09424071728978 0.00000000000000 18.998 > 4 5 F 0.28403408916324 0.90575928271022 0.00000000000000 18.998 > 5 6 F 0.09424071728978 0.28403408916324 0.00000000000000 18.998 > 1 7 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 8 F 0.90575928271022 0.71596591083676 0.00000000000000 18.998 > 3 9 F 0.21596591083676 0.59424071728978 0.50000000000000 18.998 > 4 10 F 0.78403408916324 0.40575928271022 0.50000000000000 18.998 > 5 *11 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 6 12 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.343583740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.343583740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.919290029999999 Atomic positions (fractional): *1 F 0.29712035864489 0.39201704458162 0.16666666666667 18.998 > 1 2 F 0.79712035864489 0.39201704458162 0.16666666666667 18.998 > 1 3 F 0.29712035864489 0.89201704458162 0.16666666666667 18.998 > 1 4 F 0.79712035864489 0.89201704458162 0.16666666666667 18.998 > 1 5 F 0.29712035864489 0.39201704458162 0.50000000000000 18.998 > 1 6 F 0.79712035864489 0.39201704458162 0.50000000000000 18.998 > 1 7 F 0.29712035864489 0.89201704458162 0.50000000000000 18.998 > 1 8 F 0.79712035864489 0.89201704458162 0.50000000000000 18.998 > 1 9 F 0.29712035864489 0.39201704458162 0.83333333333333 18.998 > 1 10 F 0.79712035864489 0.39201704458162 0.83333333333333 18.998 > 1 11 F 0.29712035864489 0.89201704458162 0.83333333333333 18.998 > 1 12 F 0.79712035864489 0.89201704458162 0.83333333333333 18.998 > 1 *13 F 0.00000000000000 0.00000000000000 0.16666666666667 18.998 > 2 14 F 0.50000000000000 0.00000000000000 0.16666666666667 18.998 > 2 15 F 0.00000000000000 0.50000000000000 0.16666666666667 18.998 > 2 16 F 0.50000000000000 0.50000000000000 0.16666666666667 18.998 > 2 17 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 18 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 19 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 2 20 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 2 21 F 0.00000000000000 0.00000000000000 0.83333333333333 18.998 > 2 22 F 0.50000000000000 0.00000000000000 0.83333333333333 18.998 > 2 23 F 0.00000000000000 0.50000000000000 0.83333333333333 18.998 > 2 24 F 0.50000000000000 0.50000000000000 0.83333333333333 18.998 > 2 25 F 0.20287964135511 0.10798295541838 0.16666666666667 18.998 > 3 26 F 0.70287964135511 0.10798295541838 0.16666666666667 18.998 > 3 27 F 0.20287964135511 0.60798295541838 0.16666666666667 18.998 > 3 28 F 0.70287964135511 0.60798295541838 0.16666666666667 18.998 > 3 29 F 0.20287964135511 0.10798295541838 0.50000000000000 18.998 > 3 30 F 0.70287964135511 0.10798295541838 0.50000000000000 18.998 > 3 31 F 0.20287964135511 0.60798295541838 0.50000000000000 18.998 > 3 32 F 0.70287964135511 0.60798295541838 0.50000000000000 18.998 > 3 33 F 0.20287964135511 0.10798295541838 0.83333333333333 18.998 > 3 34 F 0.70287964135511 0.10798295541838 0.83333333333333 18.998 > 3 35 F 0.20287964135511 0.60798295541838 0.83333333333333 18.998 > 3 36 F 0.70287964135511 0.60798295541838 0.83333333333333 18.998 > 3 37 F 0.35798295541838 0.04712035864489 0.00000000000000 18.998 > 4 38 F 0.85798295541838 0.04712035864489 0.00000000000000 18.998 > 4 39 F 0.35798295541838 0.54712035864489 0.00000000000000 18.998 > 4 40 F 0.85798295541838 0.54712035864489 0.00000000000000 18.998 > 4 41 F 0.35798295541838 0.04712035864489 0.33333333333333 18.998 > 4 42 F 0.85798295541838 0.04712035864489 0.33333333333333 18.998 > 4 43 F 0.35798295541838 0.54712035864489 0.33333333333333 18.998 > 4 44 F 0.85798295541838 0.54712035864489 0.33333333333333 18.998 > 4 45 F 0.35798295541838 0.04712035864489 0.66666666666667 18.998 > 4 46 F 0.85798295541838 0.04712035864489 0.66666666666667 18.998 > 4 47 F 0.35798295541838 0.54712035864489 0.66666666666667 18.998 > 4 48 F 0.85798295541838 0.54712035864489 0.66666666666667 18.998 > 4 49 F 0.14201704458162 0.45287964135511 0.00000000000000 18.998 > 5 50 F 0.64201704458162 0.45287964135511 0.00000000000000 18.998 > 5 51 F 0.14201704458162 0.95287964135511 0.00000000000000 18.998 > 5 52 F 0.64201704458162 0.95287964135511 0.00000000000000 18.998 > 5 53 F 0.14201704458162 0.45287964135511 0.33333333333333 18.998 > 5 54 F 0.64201704458162 0.45287964135511 0.33333333333333 18.998 > 5 55 F 0.14201704458162 0.95287964135511 0.33333333333333 18.998 > 5 56 F 0.64201704458162 0.95287964135511 0.33333333333333 18.998 > 5 57 F 0.14201704458162 0.45287964135511 0.66666666666667 18.998 > 5 58 F 0.64201704458162 0.45287964135511 0.66666666666667 18.998 > 5 59 F 0.14201704458162 0.95287964135511 0.66666666666667 18.998 > 5 60 F 0.64201704458162 0.95287964135511 0.66666666666667 18.998 > 5 61 F 0.04712035864489 0.14201704458162 0.00000000000000 18.998 > 1 62 F 0.54712035864489 0.14201704458162 0.00000000000000 18.998 > 1 63 F 0.04712035864489 0.64201704458162 0.00000000000000 18.998 > 1 64 F 0.54712035864489 0.64201704458162 0.00000000000000 18.998 > 1 65 F 0.04712035864489 0.14201704458162 0.33333333333333 18.998 > 1 66 F 0.54712035864489 0.14201704458162 0.33333333333333 18.998 > 1 67 F 0.04712035864489 0.64201704458162 0.33333333333333 18.998 > 1 68 F 0.54712035864489 0.64201704458162 0.33333333333333 18.998 > 1 69 F 0.04712035864489 0.14201704458162 0.66666666666667 18.998 > 1 70 F 0.54712035864489 0.14201704458162 0.66666666666667 18.998 > 1 71 F 0.04712035864489 0.64201704458162 0.66666666666667 18.998 > 1 72 F 0.54712035864489 0.64201704458162 0.66666666666667 18.998 > 1 73 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 2 74 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 2 75 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 2 76 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 2 77 F 0.25000000000000 0.25000000000000 0.33333333333333 18.998 > 2 78 F 0.75000000000000 0.25000000000000 0.33333333333333 18.998 > 2 79 F 0.25000000000000 0.75000000000000 0.33333333333333 18.998 > 2 80 F 0.75000000000000 0.75000000000000 0.33333333333333 18.998 > 2 81 F 0.25000000000000 0.25000000000000 0.66666666666667 18.998 > 2 82 F 0.75000000000000 0.25000000000000 0.66666666666667 18.998 > 2 83 F 0.25000000000000 0.75000000000000 0.66666666666667 18.998 > 2 84 F 0.75000000000000 0.75000000000000 0.66666666666667 18.998 > 2 85 F 0.45287964135511 0.35798295541838 0.00000000000000 18.998 > 3 86 F 0.95287964135511 0.35798295541838 0.00000000000000 18.998 > 3 87 F 0.45287964135511 0.85798295541838 0.00000000000000 18.998 > 3 88 F 0.95287964135511 0.85798295541838 0.00000000000000 18.998 > 3 89 F 0.45287964135511 0.35798295541838 0.33333333333333 18.998 > 3 90 F 0.95287964135511 0.35798295541838 0.33333333333333 18.998 > 3 91 F 0.45287964135511 0.85798295541838 0.33333333333333 18.998 > 3 92 F 0.95287964135511 0.85798295541838 0.33333333333333 18.998 > 3 93 F 0.45287964135511 0.35798295541838 0.66666666666667 18.998 > 3 94 F 0.95287964135511 0.35798295541838 0.66666666666667 18.998 > 3 95 F 0.45287964135511 0.85798295541838 0.66666666666667 18.998 > 3 96 F 0.95287964135511 0.85798295541838 0.66666666666667 18.998 > 3 97 F 0.10798295541838 0.29712035864489 0.16666666666667 18.998 > 4 98 F 0.60798295541838 0.29712035864489 0.16666666666667 18.998 > 4 99 F 0.10798295541838 0.79712035864489 0.16666666666667 18.998 > 4 100 F 0.60798295541838 0.79712035864489 0.16666666666667 18.998 > 4 101 F 0.10798295541838 0.29712035864489 0.50000000000000 18.998 > 4 102 F 0.60798295541838 0.29712035864489 0.50000000000000 18.998 > 4 103 F 0.10798295541838 0.79712035864489 0.50000000000000 18.998 > 4 104 F 0.60798295541838 0.79712035864489 0.50000000000000 18.998 > 4 105 F 0.10798295541838 0.29712035864489 0.83333333333333 18.998 > 4 106 F 0.60798295541838 0.29712035864489 0.83333333333333 18.998 > 4 107 F 0.10798295541838 0.79712035864489 0.83333333333333 18.998 > 4 108 F 0.60798295541838 0.79712035864489 0.83333333333333 18.998 > 4 109 F 0.39201704458162 0.20287964135511 0.16666666666667 18.998 > 5 110 F 0.89201704458162 0.20287964135511 0.16666666666667 18.998 > 5 111 F 0.39201704458162 0.70287964135511 0.16666666666667 18.998 > 5 112 F 0.89201704458162 0.70287964135511 0.16666666666667 18.998 > 5 113 F 0.39201704458162 0.20287964135511 0.50000000000000 18.998 > 5 114 F 0.89201704458162 0.20287964135511 0.50000000000000 18.998 > 5 115 F 0.39201704458162 0.70287964135511 0.50000000000000 18.998 > 5 116 F 0.89201704458162 0.70287964135511 0.50000000000000 18.998 > 5 117 F 0.39201704458162 0.20287964135511 0.83333333333333 18.998 > 5 118 F 0.89201704458162 0.20287964135511 0.83333333333333 18.998 > 5 119 F 0.39201704458162 0.70287964135511 0.83333333333333 18.998 > 5 120 F 0.89201704458162 0.70287964135511 0.83333333333333 18.998 > 5 *121 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 6 122 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 6 123 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 6 124 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 6 125 Bi 0.00000000000000 0.00000000000000 0.33333333333333 208.980 > 6 126 Bi 0.50000000000000 0.00000000000000 0.33333333333333 208.980 > 6 127 Bi 0.00000000000000 0.50000000000000 0.33333333333333 208.980 > 6 128 Bi 0.50000000000000 0.50000000000000 0.33333333333333 208.980 > 6 129 Bi 0.00000000000000 0.00000000000000 0.66666666666667 208.980 > 6 130 Bi 0.50000000000000 0.00000000000000 0.66666666666667 208.980 > 6 131 Bi 0.00000000000000 0.50000000000000 0.66666666666667 208.980 > 6 132 Bi 0.50000000000000 0.50000000000000 0.66666666666667 208.980 > 6 133 Bi 0.25000000000000 0.25000000000000 0.16666666666667 208.980 > 6 134 Bi 0.75000000000000 0.25000000000000 0.16666666666667 208.980 > 6 135 Bi 0.25000000000000 0.75000000000000 0.16666666666667 208.980 > 6 136 Bi 0.75000000000000 0.75000000000000 0.16666666666667 208.980 > 6 137 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 6 138 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 6 139 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 6 140 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 6 141 Bi 0.25000000000000 0.25000000000000 0.83333333333333 208.980 > 6 142 Bi 0.75000000000000 0.25000000000000 0.83333333333333 208.980 > 6 143 Bi 0.25000000000000 0.75000000000000 0.83333333333333 208.980 > 6 144 Bi 0.75000000000000 0.75000000000000 0.83333333333333 208.980 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5365007 0.0000007 0.0000000 -0.0000007 2.5365007 0.0000000 0.0000000 0.0000000 2.6848597 -------------------------- Born effective charges -------------------------- 1 F -0.6189895 -0.1289296 0.0000000 -0.1791021 -0.8551458 0.0000000 0.0000000 0.0000000 -0.5804289 2 F -0.5101493 0.0319425 0.0000000 -0.0319425 -0.5101493 0.0000000 0.0000000 0.0000000 -2.9508004 3 F -0.6189895 -0.1289296 0.0000000 -0.1791021 -0.8551458 0.0000000 0.0000000 0.0000000 -0.5804289 4 F -0.8551458 0.1791021 0.0000000 0.1289296 -0.6189895 0.0000000 0.0000000 0.0000000 -0.5804289 5 F -0.8551458 0.1791021 0.0000000 0.1289296 -0.6189895 0.0000000 0.0000000 0.0000000 -0.5804289 6 Bi 3.4584197 -0.1322875 0.0000000 0.1322875 3.4584197 0.0000000 0.0000000 0.0000000 5.2725161 ---------------------------------------------------------------------------- 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: 5580/5580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 572 Number of blocks in projector: 572 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (572, 562), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (100, 97), data: True |-- (136, 136), data: True |-- (142, 139), data: True |-- (188, 184), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.637 Solver_block: 160 / 160 - Time: 0.483 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.242 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5580/5580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 572 Number of blocks in projector: 572 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (572, 562), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (100, 97), data: True |-- (136, 136), data: True |-- (142, 139), data: True |-- (188, 184), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:31:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:31:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.335895935000000 3.335895935000000 2.153215005000000 b 3.335895935000000 -3.335895935000000 2.153215005000000 c 3.335895935000000 3.335895935000000 -2.153215005000000 Atomic positions (fractional): 1 F 0.28403408916324 0.09424071728978 0.37827480645303 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 F 0.71596591083676 0.90575928271022 0.62172519354697 18.998 4 F 0.09424071728978 0.71596591083676 0.81020662812654 18.998 5 F 0.90575928271022 0.28403408916324 0.18979337187346 18.998 6 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.343583740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.343583740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.919290029999999 Atomic positions (fractional): 1 F 0.29712035864489 0.39201704458162 0.16666666666667 18.998 > 1 2 F 0.79712035864489 0.39201704458162 0.16666666666667 18.998 > 1 3 F 0.29712035864489 0.89201704458162 0.16666666666667 18.998 > 1 4 F 0.79712035864489 0.89201704458162 0.16666666666667 18.998 > 1 5 F 0.29712035864489 0.39201704458162 0.50000000000000 18.998 > 1 6 F 0.79712035864489 0.39201704458162 0.50000000000000 18.998 > 1 7 F 0.29712035864489 0.89201704458162 0.50000000000000 18.998 > 1 8 F 0.79712035864489 0.89201704458162 0.50000000000000 18.998 > 1 9 F 0.29712035864489 0.39201704458162 0.83333333333333 18.998 > 1 10 F 0.79712035864489 0.39201704458162 0.83333333333333 18.998 > 1 11 F 0.29712035864489 0.89201704458162 0.83333333333333 18.998 > 1 12 F 0.79712035864489 0.89201704458162 0.83333333333333 18.998 > 1 13 F 0.00000000000000 0.00000000000000 0.16666666666667 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.16666666666667 18.998 > 13 15 F 0.00000000000000 0.50000000000000 0.16666666666667 18.998 > 13 16 F 0.50000000000000 0.50000000000000 0.16666666666667 18.998 > 13 17 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 13 18 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 13 19 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 13 20 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 13 21 F 0.00000000000000 0.00000000000000 0.83333333333333 18.998 > 13 22 F 0.50000000000000 0.00000000000000 0.83333333333333 18.998 > 13 23 F 0.00000000000000 0.50000000000000 0.83333333333333 18.998 > 13 24 F 0.50000000000000 0.50000000000000 0.83333333333333 18.998 > 13 25 F 0.20287964135511 0.10798295541838 0.16666666666667 18.998 > 25 26 F 0.70287964135511 0.10798295541838 0.16666666666667 18.998 > 25 27 F 0.20287964135511 0.60798295541838 0.16666666666667 18.998 > 25 28 F 0.70287964135511 0.60798295541838 0.16666666666667 18.998 > 25 29 F 0.20287964135511 0.10798295541838 0.50000000000000 18.998 > 25 30 F 0.70287964135511 0.10798295541838 0.50000000000000 18.998 > 25 31 F 0.20287964135511 0.60798295541838 0.50000000000000 18.998 > 25 32 F 0.70287964135511 0.60798295541838 0.50000000000000 18.998 > 25 33 F 0.20287964135511 0.10798295541838 0.83333333333333 18.998 > 25 34 F 0.70287964135511 0.10798295541838 0.83333333333333 18.998 > 25 35 F 0.20287964135511 0.60798295541838 0.83333333333333 18.998 > 25 36 F 0.70287964135511 0.60798295541838 0.83333333333333 18.998 > 25 37 F 0.35798295541838 0.04712035864489 0.00000000000000 18.998 > 37 38 F 0.85798295541838 0.04712035864489 0.00000000000000 18.998 > 37 39 F 0.35798295541838 0.54712035864489 0.00000000000000 18.998 > 37 40 F 0.85798295541838 0.54712035864489 0.00000000000000 18.998 > 37 41 F 0.35798295541838 0.04712035864489 0.33333333333333 18.998 > 37 42 F 0.85798295541838 0.04712035864489 0.33333333333333 18.998 > 37 43 F 0.35798295541838 0.54712035864489 0.33333333333333 18.998 > 37 44 F 0.85798295541838 0.54712035864489 0.33333333333333 18.998 > 37 45 F 0.35798295541838 0.04712035864489 0.66666666666667 18.998 > 37 46 F 0.85798295541838 0.04712035864489 0.66666666666667 18.998 > 37 47 F 0.35798295541838 0.54712035864489 0.66666666666667 18.998 > 37 48 F 0.85798295541838 0.54712035864489 0.66666666666667 18.998 > 37 49 F 0.14201704458162 0.45287964135511 0.00000000000000 18.998 > 49 50 F 0.64201704458162 0.45287964135511 0.00000000000000 18.998 > 49 51 F 0.14201704458162 0.95287964135511 0.00000000000000 18.998 > 49 52 F 0.64201704458162 0.95287964135511 0.00000000000000 18.998 > 49 53 F 0.14201704458162 0.45287964135511 0.33333333333333 18.998 > 49 54 F 0.64201704458162 0.45287964135511 0.33333333333333 18.998 > 49 55 F 0.14201704458162 0.95287964135511 0.33333333333333 18.998 > 49 56 F 0.64201704458162 0.95287964135511 0.33333333333333 18.998 > 49 57 F 0.14201704458162 0.45287964135511 0.66666666666667 18.998 > 49 58 F 0.64201704458162 0.45287964135511 0.66666666666667 18.998 > 49 59 F 0.14201704458162 0.95287964135511 0.66666666666667 18.998 > 49 60 F 0.64201704458162 0.95287964135511 0.66666666666667 18.998 > 49 61 F 0.04712035864489 0.14201704458162 0.00000000000000 18.998 > 1 62 F 0.54712035864489 0.14201704458162 0.00000000000000 18.998 > 1 63 F 0.04712035864489 0.64201704458162 0.00000000000000 18.998 > 1 64 F 0.54712035864489 0.64201704458162 0.00000000000000 18.998 > 1 65 F 0.04712035864489 0.14201704458162 0.33333333333333 18.998 > 1 66 F 0.54712035864489 0.14201704458162 0.33333333333333 18.998 > 1 67 F 0.04712035864489 0.64201704458162 0.33333333333333 18.998 > 1 68 F 0.54712035864489 0.64201704458162 0.33333333333333 18.998 > 1 69 F 0.04712035864489 0.14201704458162 0.66666666666667 18.998 > 1 70 F 0.54712035864489 0.14201704458162 0.66666666666667 18.998 > 1 71 F 0.04712035864489 0.64201704458162 0.66666666666667 18.998 > 1 72 F 0.54712035864489 0.64201704458162 0.66666666666667 18.998 > 1 73 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 13 74 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 13 75 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 13 76 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 13 77 F 0.25000000000000 0.25000000000000 0.33333333333333 18.998 > 13 78 F 0.75000000000000 0.25000000000000 0.33333333333333 18.998 > 13 79 F 0.25000000000000 0.75000000000000 0.33333333333333 18.998 > 13 80 F 0.75000000000000 0.75000000000000 0.33333333333333 18.998 > 13 81 F 0.25000000000000 0.25000000000000 0.66666666666667 18.998 > 13 82 F 0.75000000000000 0.25000000000000 0.66666666666667 18.998 > 13 83 F 0.25000000000000 0.75000000000000 0.66666666666667 18.998 > 13 84 F 0.75000000000000 0.75000000000000 0.66666666666667 18.998 > 13 85 F 0.45287964135511 0.35798295541838 0.00000000000000 18.998 > 25 86 F 0.95287964135511 0.35798295541838 0.00000000000000 18.998 > 25 87 F 0.45287964135511 0.85798295541838 0.00000000000000 18.998 > 25 88 F 0.95287964135511 0.85798295541838 0.00000000000000 18.998 > 25 89 F 0.45287964135511 0.35798295541838 0.33333333333333 18.998 > 25 90 F 0.95287964135511 0.35798295541838 0.33333333333333 18.998 > 25 91 F 0.45287964135511 0.85798295541838 0.33333333333333 18.998 > 25 92 F 0.95287964135511 0.85798295541838 0.33333333333333 18.998 > 25 93 F 0.45287964135511 0.35798295541838 0.66666666666667 18.998 > 25 94 F 0.95287964135511 0.35798295541838 0.66666666666667 18.998 > 25 95 F 0.45287964135511 0.85798295541838 0.66666666666667 18.998 > 25 96 F 0.95287964135511 0.85798295541838 0.66666666666667 18.998 > 25 97 F 0.10798295541838 0.29712035864489 0.16666666666667 18.998 > 37 98 F 0.60798295541838 0.29712035864489 0.16666666666667 18.998 > 37 99 F 0.10798295541838 0.79712035864489 0.16666666666667 18.998 > 37 100 F 0.60798295541838 0.79712035864489 0.16666666666667 18.998 > 37 101 F 0.10798295541838 0.29712035864489 0.50000000000000 18.998 > 37 102 F 0.60798295541838 0.29712035864489 0.50000000000000 18.998 > 37 103 F 0.10798295541838 0.79712035864489 0.50000000000000 18.998 > 37 104 F 0.60798295541838 0.79712035864489 0.50000000000000 18.998 > 37 105 F 0.10798295541838 0.29712035864489 0.83333333333333 18.998 > 37 106 F 0.60798295541838 0.29712035864489 0.83333333333333 18.998 > 37 107 F 0.10798295541838 0.79712035864489 0.83333333333333 18.998 > 37 108 F 0.60798295541838 0.79712035864489 0.83333333333333 18.998 > 37 109 F 0.39201704458162 0.20287964135511 0.16666666666667 18.998 > 49 110 F 0.89201704458162 0.20287964135511 0.16666666666667 18.998 > 49 111 F 0.39201704458162 0.70287964135511 0.16666666666667 18.998 > 49 112 F 0.89201704458162 0.70287964135511 0.16666666666667 18.998 > 49 113 F 0.39201704458162 0.20287964135511 0.50000000000000 18.998 > 49 114 F 0.89201704458162 0.20287964135511 0.50000000000000 18.998 > 49 115 F 0.39201704458162 0.70287964135511 0.50000000000000 18.998 > 49 116 F 0.89201704458162 0.70287964135511 0.50000000000000 18.998 > 49 117 F 0.39201704458162 0.20287964135511 0.83333333333333 18.998 > 49 118 F 0.89201704458162 0.20287964135511 0.83333333333333 18.998 > 49 119 F 0.39201704458162 0.70287964135511 0.83333333333333 18.998 > 49 120 F 0.89201704458162 0.70287964135511 0.83333333333333 18.998 > 49 121 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 121 122 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 121 123 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 121 124 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 121 125 Bi 0.00000000000000 0.00000000000000 0.33333333333333 208.980 > 121 126 Bi 0.50000000000000 0.00000000000000 0.33333333333333 208.980 > 121 127 Bi 0.00000000000000 0.50000000000000 0.33333333333333 208.980 > 121 128 Bi 0.50000000000000 0.50000000000000 0.33333333333333 208.980 > 121 129 Bi 0.00000000000000 0.00000000000000 0.66666666666667 208.980 > 121 130 Bi 0.50000000000000 0.00000000000000 0.66666666666667 208.980 > 121 131 Bi 0.00000000000000 0.50000000000000 0.66666666666667 208.980 > 121 132 Bi 0.50000000000000 0.50000000000000 0.66666666666667 208.980 > 121 133 Bi 0.25000000000000 0.25000000000000 0.16666666666667 208.980 > 121 134 Bi 0.75000000000000 0.25000000000000 0.16666666666667 208.980 > 121 135 Bi 0.25000000000000 0.75000000000000 0.16666666666667 208.980 > 121 136 Bi 0.75000000000000 0.75000000000000 0.16666666666667 208.980 > 121 137 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 121 138 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 121 139 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 121 140 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 121 141 Bi 0.25000000000000 0.25000000000000 0.83333333333333 208.980 > 121 142 Bi 0.75000000000000 0.25000000000000 0.83333333333333 208.980 > 121 143 Bi 0.25000000000000 0.75000000000000 0.83333333333333 208.980 > 121 144 Bi 0.75000000000000 0.75000000000000 0.83333333333333 208.980 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5365007 0.0000007 0.0000000 -0.0000007 2.5365007 0.0000000 0.0000000 0.0000000 2.6848597 -------------------------- Born effective charges -------------------------- 1 F -0.6189895 -0.1289296 0.0000000 -0.1791021 -0.8551458 0.0000000 0.0000000 0.0000000 -0.5804289 2 F -0.5101493 0.0319425 0.0000000 -0.0319425 -0.5101493 0.0000000 0.0000000 0.0000000 -2.9508004 3 F -0.6189895 -0.1289296 0.0000000 -0.1791021 -0.8551458 0.0000000 0.0000000 0.0000000 -0.5804289 4 F -0.8551458 0.1791021 0.0000000 0.1289296 -0.6189895 0.0000000 0.0000000 0.0000000 -0.5804289 5 F -0.8551458 0.1791021 0.0000000 0.1289296 -0.6189895 0.0000000 0.0000000 0.0000000 -0.5804289 6 Bi 3.4584197 -0.1322875 0.0000000 0.1322875 3.4584197 0.0000000 0.0000000 0.0000000 5.2725161 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 06:31:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:31:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.335895935000000 3.335895935000000 2.153215005000000 b 3.335895935000000 -3.335895935000000 2.153215005000000 c 3.335895935000000 3.335895935000000 -2.153215005000000 Atomic positions (fractional): 1 F 0.28403408916324 0.09424071728978 0.37827480645303 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 F 0.71596591083676 0.90575928271022 0.62172519354697 18.998 4 F 0.09424071728978 0.71596591083676 0.81020662812654 18.998 5 F 0.90575928271022 0.28403408916324 0.18979337187346 18.998 6 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.343583740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.343583740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.919290029999999 Atomic positions (fractional): 1 F 0.29712035864489 0.39201704458162 0.16666666666667 18.998 > 1 2 F 0.79712035864489 0.39201704458162 0.16666666666667 18.998 > 1 3 F 0.29712035864489 0.89201704458162 0.16666666666667 18.998 > 1 4 F 0.79712035864489 0.89201704458162 0.16666666666667 18.998 > 1 5 F 0.29712035864489 0.39201704458162 0.50000000000000 18.998 > 1 6 F 0.79712035864489 0.39201704458162 0.50000000000000 18.998 > 1 7 F 0.29712035864489 0.89201704458162 0.50000000000000 18.998 > 1 8 F 0.79712035864489 0.89201704458162 0.50000000000000 18.998 > 1 9 F 0.29712035864489 0.39201704458162 0.83333333333333 18.998 > 1 10 F 0.79712035864489 0.39201704458162 0.83333333333333 18.998 > 1 11 F 0.29712035864489 0.89201704458162 0.83333333333333 18.998 > 1 12 F 0.79712035864489 0.89201704458162 0.83333333333333 18.998 > 1 13 F 0.00000000000000 0.00000000000000 0.16666666666667 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.16666666666667 18.998 > 13 15 F 0.00000000000000 0.50000000000000 0.16666666666667 18.998 > 13 16 F 0.50000000000000 0.50000000000000 0.16666666666667 18.998 > 13 17 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 13 18 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 13 19 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 13 20 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 13 21 F 0.00000000000000 0.00000000000000 0.83333333333333 18.998 > 13 22 F 0.50000000000000 0.00000000000000 0.83333333333333 18.998 > 13 23 F 0.00000000000000 0.50000000000000 0.83333333333333 18.998 > 13 24 F 0.50000000000000 0.50000000000000 0.83333333333333 18.998 > 13 25 F 0.20287964135511 0.10798295541838 0.16666666666667 18.998 > 25 26 F 0.70287964135511 0.10798295541838 0.16666666666667 18.998 > 25 27 F 0.20287964135511 0.60798295541838 0.16666666666667 18.998 > 25 28 F 0.70287964135511 0.60798295541838 0.16666666666667 18.998 > 25 29 F 0.20287964135511 0.10798295541838 0.50000000000000 18.998 > 25 30 F 0.70287964135511 0.10798295541838 0.50000000000000 18.998 > 25 31 F 0.20287964135511 0.60798295541838 0.50000000000000 18.998 > 25 32 F 0.70287964135511 0.60798295541838 0.50000000000000 18.998 > 25 33 F 0.20287964135511 0.10798295541838 0.83333333333333 18.998 > 25 34 F 0.70287964135511 0.10798295541838 0.83333333333333 18.998 > 25 35 F 0.20287964135511 0.60798295541838 0.83333333333333 18.998 > 25 36 F 0.70287964135511 0.60798295541838 0.83333333333333 18.998 > 25 37 F 0.35798295541838 0.04712035864489 0.00000000000000 18.998 > 37 38 F 0.85798295541838 0.04712035864489 0.00000000000000 18.998 > 37 39 F 0.35798295541838 0.54712035864489 0.00000000000000 18.998 > 37 40 F 0.85798295541838 0.54712035864489 0.00000000000000 18.998 > 37 41 F 0.35798295541838 0.04712035864489 0.33333333333333 18.998 > 37 42 F 0.85798295541838 0.04712035864489 0.33333333333333 18.998 > 37 43 F 0.35798295541838 0.54712035864489 0.33333333333333 18.998 > 37 44 F 0.85798295541838 0.54712035864489 0.33333333333333 18.998 > 37 45 F 0.35798295541838 0.04712035864489 0.66666666666667 18.998 > 37 46 F 0.85798295541838 0.04712035864489 0.66666666666667 18.998 > 37 47 F 0.35798295541838 0.54712035864489 0.66666666666667 18.998 > 37 48 F 0.85798295541838 0.54712035864489 0.66666666666667 18.998 > 37 49 F 0.14201704458162 0.45287964135511 0.00000000000000 18.998 > 49 50 F 0.64201704458162 0.45287964135511 0.00000000000000 18.998 > 49 51 F 0.14201704458162 0.95287964135511 0.00000000000000 18.998 > 49 52 F 0.64201704458162 0.95287964135511 0.00000000000000 18.998 > 49 53 F 0.14201704458162 0.45287964135511 0.33333333333333 18.998 > 49 54 F 0.64201704458162 0.45287964135511 0.33333333333333 18.998 > 49 55 F 0.14201704458162 0.95287964135511 0.33333333333333 18.998 > 49 56 F 0.64201704458162 0.95287964135511 0.33333333333333 18.998 > 49 57 F 0.14201704458162 0.45287964135511 0.66666666666667 18.998 > 49 58 F 0.64201704458162 0.45287964135511 0.66666666666667 18.998 > 49 59 F 0.14201704458162 0.95287964135511 0.66666666666667 18.998 > 49 60 F 0.64201704458162 0.95287964135511 0.66666666666667 18.998 > 49 61 F 0.04712035864489 0.14201704458162 0.00000000000000 18.998 > 1 62 F 0.54712035864489 0.14201704458162 0.00000000000000 18.998 > 1 63 F 0.04712035864489 0.64201704458162 0.00000000000000 18.998 > 1 64 F 0.54712035864489 0.64201704458162 0.00000000000000 18.998 > 1 65 F 0.04712035864489 0.14201704458162 0.33333333333333 18.998 > 1 66 F 0.54712035864489 0.14201704458162 0.33333333333333 18.998 > 1 67 F 0.04712035864489 0.64201704458162 0.33333333333333 18.998 > 1 68 F 0.54712035864489 0.64201704458162 0.33333333333333 18.998 > 1 69 F 0.04712035864489 0.14201704458162 0.66666666666667 18.998 > 1 70 F 0.54712035864489 0.14201704458162 0.66666666666667 18.998 > 1 71 F 0.04712035864489 0.64201704458162 0.66666666666667 18.998 > 1 72 F 0.54712035864489 0.64201704458162 0.66666666666667 18.998 > 1 73 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 13 74 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 13 75 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 13 76 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 13 77 F 0.25000000000000 0.25000000000000 0.33333333333333 18.998 > 13 78 F 0.75000000000000 0.25000000000000 0.33333333333333 18.998 > 13 79 F 0.25000000000000 0.75000000000000 0.33333333333333 18.998 > 13 80 F 0.75000000000000 0.75000000000000 0.33333333333333 18.998 > 13 81 F 0.25000000000000 0.25000000000000 0.66666666666667 18.998 > 13 82 F 0.75000000000000 0.25000000000000 0.66666666666667 18.998 > 13 83 F 0.25000000000000 0.75000000000000 0.66666666666667 18.998 > 13 84 F 0.75000000000000 0.75000000000000 0.66666666666667 18.998 > 13 85 F 0.45287964135511 0.35798295541838 0.00000000000000 18.998 > 25 86 F 0.95287964135511 0.35798295541838 0.00000000000000 18.998 > 25 87 F 0.45287964135511 0.85798295541838 0.00000000000000 18.998 > 25 88 F 0.95287964135511 0.85798295541838 0.00000000000000 18.998 > 25 89 F 0.45287964135511 0.35798295541838 0.33333333333333 18.998 > 25 90 F 0.95287964135511 0.35798295541838 0.33333333333333 18.998 > 25 91 F 0.45287964135511 0.85798295541838 0.33333333333333 18.998 > 25 92 F 0.95287964135511 0.85798295541838 0.33333333333333 18.998 > 25 93 F 0.45287964135511 0.35798295541838 0.66666666666667 18.998 > 25 94 F 0.95287964135511 0.35798295541838 0.66666666666667 18.998 > 25 95 F 0.45287964135511 0.85798295541838 0.66666666666667 18.998 > 25 96 F 0.95287964135511 0.85798295541838 0.66666666666667 18.998 > 25 97 F 0.10798295541838 0.29712035864489 0.16666666666667 18.998 > 37 98 F 0.60798295541838 0.29712035864489 0.16666666666667 18.998 > 37 99 F 0.10798295541838 0.79712035864489 0.16666666666667 18.998 > 37 100 F 0.60798295541838 0.79712035864489 0.16666666666667 18.998 > 37 101 F 0.10798295541838 0.29712035864489 0.50000000000000 18.998 > 37 102 F 0.60798295541838 0.29712035864489 0.50000000000000 18.998 > 37 103 F 0.10798295541838 0.79712035864489 0.50000000000000 18.998 > 37 104 F 0.60798295541838 0.79712035864489 0.50000000000000 18.998 > 37 105 F 0.10798295541838 0.29712035864489 0.83333333333333 18.998 > 37 106 F 0.60798295541838 0.29712035864489 0.83333333333333 18.998 > 37 107 F 0.10798295541838 0.79712035864489 0.83333333333333 18.998 > 37 108 F 0.60798295541838 0.79712035864489 0.83333333333333 18.998 > 37 109 F 0.39201704458162 0.20287964135511 0.16666666666667 18.998 > 49 110 F 0.89201704458162 0.20287964135511 0.16666666666667 18.998 > 49 111 F 0.39201704458162 0.70287964135511 0.16666666666667 18.998 > 49 112 F 0.89201704458162 0.70287964135511 0.16666666666667 18.998 > 49 113 F 0.39201704458162 0.20287964135511 0.50000000000000 18.998 > 49 114 F 0.89201704458162 0.20287964135511 0.50000000000000 18.998 > 49 115 F 0.39201704458162 0.70287964135511 0.50000000000000 18.998 > 49 116 F 0.89201704458162 0.70287964135511 0.50000000000000 18.998 > 49 117 F 0.39201704458162 0.20287964135511 0.83333333333333 18.998 > 49 118 F 0.89201704458162 0.20287964135511 0.83333333333333 18.998 > 49 119 F 0.39201704458162 0.70287964135511 0.83333333333333 18.998 > 49 120 F 0.89201704458162 0.70287964135511 0.83333333333333 18.998 > 49 121 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 121 122 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 121 123 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 121 124 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 121 125 Bi 0.00000000000000 0.00000000000000 0.33333333333333 208.980 > 121 126 Bi 0.50000000000000 0.00000000000000 0.33333333333333 208.980 > 121 127 Bi 0.00000000000000 0.50000000000000 0.33333333333333 208.980 > 121 128 Bi 0.50000000000000 0.50000000000000 0.33333333333333 208.980 > 121 129 Bi 0.00000000000000 0.00000000000000 0.66666666666667 208.980 > 121 130 Bi 0.50000000000000 0.00000000000000 0.66666666666667 208.980 > 121 131 Bi 0.00000000000000 0.50000000000000 0.66666666666667 208.980 > 121 132 Bi 0.50000000000000 0.50000000000000 0.66666666666667 208.980 > 121 133 Bi 0.25000000000000 0.25000000000000 0.16666666666667 208.980 > 121 134 Bi 0.75000000000000 0.25000000000000 0.16666666666667 208.980 > 121 135 Bi 0.25000000000000 0.75000000000000 0.16666666666667 208.980 > 121 136 Bi 0.75000000000000 0.75000000000000 0.16666666666667 208.980 > 121 137 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 121 138 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 121 139 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 121 140 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 121 141 Bi 0.25000000000000 0.25000000000000 0.83333333333333 208.980 > 121 142 Bi 0.75000000000000 0.25000000000000 0.83333333333333 208.980 > 121 143 Bi 0.25000000000000 0.75000000000000 0.83333333333333 208.980 > 121 144 Bi 0.75000000000000 0.75000000000000 0.83333333333333 208.980 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5365007 0.0000007 0.0000000 -0.0000007 2.5365007 0.0000000 0.0000000 0.0000000 2.6848597 -------------------------- Born effective charges -------------------------- 1 F -0.6189895 -0.1289296 0.0000000 -0.1791021 -0.8551458 0.0000000 0.0000000 0.0000000 -0.5804289 2 F -0.5101493 0.0319425 0.0000000 -0.0319425 -0.5101493 0.0000000 0.0000000 0.0000000 -2.9508004 3 F -0.6189895 -0.1289296 0.0000000 -0.1791021 -0.8551458 0.0000000 0.0000000 0.0000000 -0.5804289 4 F -0.8551458 0.1791021 0.0000000 0.1289296 -0.6189895 0.0000000 0.0000000 0.0000000 -0.5804289 5 F -0.8551458 0.1791021 0.0000000 0.1289296 -0.6189895 0.0000000 0.0000000 0.0000000 -0.5804289 6 Bi 3.4584197 -0.1322875 0.0000000 0.1322875 3.4584197 0.0000000 0.0000000 0.0000000 5.2725161 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 168 ] Grid generation matrix: [ 0 7 7 ] [ -7 0 -7 ] [ -12 -12 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.91, Number of G-points: 303, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/169) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 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 2.589 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 13.399 ( 0.000 0.000 0.000) 0.000 16.331 ( 0.000 0.000 0.000) 0.000 16.680 ( 0.000 0.000 0.000) 0.000 17.328 ( 0.000 0.000 0.000) 0.000 17.328 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/169) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 1.918 11.468 0.000) 11.627 0.335 ( 7.438 7.359 -0.000) 10.463 0.468 ( 12.151 7.125 -0.000) 14.086 2.456 ( -5.879 -5.450 0.000) 8.016 2.709 ( 0.243 0.172 -0.000) 0.298 3.557 ( -1.935 -1.707 0.000) 2.580 4.003 ( -0.698 -1.908 -0.000) 2.032 4.098 ( 0.960 1.696 0.000) 1.949 4.280 ( 0.923 -1.785 -0.000) 2.009 4.305 ( -0.634 1.920 0.000) 2.022 5.240 ( -0.105 2.267 0.000) 2.270 6.138 ( 0.760 0.238 -0.000) 0.796 6.721 ( -0.716 -1.115 -0.000) 1.325 13.398 ( -0.036 -0.036 -0.000) 0.051 16.340 ( -0.698 1.725 0.000) 1.861 16.691 ( 0.502 0.464 -0.000) 0.684 17.333 ( 1.105 -0.869 -0.000) 1.406 18.020 ( 0.096 -0.491 -0.000) 0.501 ======================= Grid point 2 (3/169) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 4.265 8.554 0.000) 9.558 0.614 ( 5.500 5.308 -0.000) 7.643 0.794 ( 6.957 4.217 -0.000) 8.136 2.177 ( -7.265 -5.664 0.000) 9.212 2.723 ( 0.597 0.268 -0.000) 0.654 3.461 ( -2.828 -1.954 0.000) 3.437 3.931 ( -1.162 -2.588 -0.000) 2.836 4.153 ( 0.754 1.289 0.000) 1.494 4.257 ( 1.167 -2.242 -0.000) 2.528 4.335 ( -0.772 2.113 0.000) 2.250 5.286 ( -0.262 2.053 0.000) 2.070 6.170 ( 1.225 0.628 -0.000) 1.376 6.665 ( -1.430 -1.722 -0.000) 2.239 13.396 ( -0.026 -0.026 -0.000) 0.037 16.377 ( -0.340 2.537 0.000) 2.559 16.720 ( 0.913 0.708 -0.000) 1.155 17.329 ( 0.517 -1.194 -0.000) 1.301 17.999 ( -0.196 -1.359 -0.000) 1.373 ======================= Grid point 3 (4/169) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.756 1.628 -0.000) 2.394 0.777 ( 2.073 1.959 -0.000) 2.852 0.969 ( 2.417 2.630 0.000) 3.572 1.967 ( -3.315 -2.231 0.000) 3.996 2.741 ( 0.432 0.164 -0.000) 0.462 3.378 ( -1.470 -0.862 0.000) 1.704 3.864 ( -0.649 -1.273 -0.000) 1.429 4.179 ( 0.176 0.356 0.000) 0.397 4.240 ( 0.526 -1.002 -0.000) 1.132 4.356 ( -0.340 0.867 0.000) 0.931 5.312 ( -0.097 0.713 0.000) 0.720 6.207 ( 0.739 0.447 -0.000) 0.864 6.605 ( -0.928 -0.949 -0.000) 1.328 13.396 ( -0.005 -0.005 -0.000) 0.007 16.418 ( -0.023 1.229 0.000) 1.229 16.753 ( 0.661 0.487 -0.000) 0.821 17.309 ( -0.168 -0.626 -0.000) 0.648 17.966 ( -0.200 -0.905 -0.000) 0.927 ======================= Grid point 7 (5/169) ======================= q-point: ( 0.42 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -1.851 2.168 9.831) 10.236 1.193 ( 2.336 2.587 9.158) 9.799 1.787 ( 0.525 -4.024 -15.238) 15.769 1.895 ( -1.743 -2.945 -15.453) 15.828 2.097 ( 0.899 -2.328 -4.091) 4.792 2.936 ( 0.152 1.007 0.564) 1.165 3.914 ( 0.033 0.315 7.798) 7.805 5.254 ( -6.483 2.293 5.446) 8.772 5.415 ( 6.709 7.464 0.778) 10.066 5.448 ( 7.114 -6.975 5.673) 11.465 5.586 ( -7.732 -0.835 -0.434) 7.790 6.638 ( 0.534 -0.177 -0.175) 0.590 6.842 ( -0.327 -1.338 13.319) 13.390 15.370 ( -0.164 -6.693 5.671) 8.774 16.410 ( 0.559 0.425 0.440) 0.828 16.895 ( 0.066 0.037 1.638) 1.640 17.408 ( -0.295 0.697 0.017) 0.757 17.549 ( -0.144 1.115 -2.646) 2.875 ======================= Grid point 8 (6/169) ======================= q-point: ( 0.42 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -3.095 1.812 8.951) 9.643 1.304 ( 2.071 2.010 7.478) 8.016 1.720 ( 1.128 -2.917 -11.638) 12.051 1.813 ( -0.599 -2.364 -12.394) 12.632 2.027 ( -1.141 -2.989 -4.160) 5.248 2.991 ( 3.058 0.059 0.315) 3.075 3.944 ( 0.028 2.174 6.089) 6.465 5.105 ( -5.265 -2.765 7.029) 9.207 5.435 ( -2.548 -0.022 0.957) 2.722 5.467 ( 2.169 -2.288 2.385) 3.953 5.761 ( 7.653 7.658 -0.869) 10.861 6.542 ( -6.230 -1.828 3.456) 7.355 6.847 ( 3.131 -1.936 12.642) 13.167 15.246 ( -1.407 -2.762 10.870) 11.304 16.421 ( -1.065 1.061 -0.950) 1.778 16.898 ( 0.066 0.057 1.411) 1.414 17.430 ( 0.713 0.762 0.284) 1.082 17.555 ( 0.627 -0.884 -2.909) 3.105 ======================= Grid point 9 (7/169) ======================= q-point: (-0.58 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -2.404 2.978 9.173) 9.939 1.331 ( -0.858 -0.725 4.949) 5.075 1.726 ( 2.137 -1.687 -7.543) 8.019 1.777 ( 1.986 -0.811 -11.704) 11.899 1.964 ( 0.107 -1.114 -4.771) 4.900 3.031 ( 2.088 -2.069 0.721) 3.027 3.978 ( -1.416 1.524 5.290) 5.685 5.005 ( -0.009 0.565 5.737) 5.765 5.401 ( -4.844 4.006 0.386) 6.298 5.468 ( 4.339 -4.803 4.350) 7.798 5.983 ( 1.497 -0.222 -4.329) 4.586 6.402 ( -3.418 2.762 7.902) 9.041 6.863 ( 2.767 -2.620 11.702) 12.307 15.203 ( -0.169 0.298 12.769) 12.774 16.413 ( -1.881 1.363 -1.210) 2.620 16.899 ( -0.050 0.002 1.242) 1.243 17.453 ( 0.068 0.137 1.177) 1.187 17.551 ( 1.649 -1.438 -3.875) 4.450 ======================= Grid point 10 (8/169) ======================= q-point: ( 0.42 -0.01 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.871 3.737 9.477) 10.357 1.263 ( -1.979 -2.258 7.282) 7.877 1.724 ( 2.143 -1.081 -13.089) 13.307 1.849 ( 4.110 -0.842 -13.191) 13.842 2.001 ( 2.029 2.248 -1.753) 3.499 2.991 ( -0.224 -3.018 0.348) 3.047 3.945 ( -2.250 -0.065 6.145) 6.545 5.147 ( 5.806 5.853 5.180) 9.737 5.378 ( -2.247 0.123 3.730) 4.357 5.443 ( -0.865 -0.788 2.702) 2.944 5.810 ( -4.948 -7.592 -2.818) 9.490 6.529 ( 1.572 6.516 4.420) 8.029 6.852 ( 2.060 -3.085 12.160) 12.714 15.250 ( 2.861 1.334 10.741) 11.195 16.406 ( -1.383 1.342 -0.264) 1.945 16.897 ( -0.110 -0.027 1.409) 1.414 17.436 ( -0.592 -0.812 0.181) 1.020 17.560 ( 0.974 -0.758 -3.334) 3.555 ======================= Grid point 12 (9/169) ======================= q-point: ( 0.42 -0.01 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.945 -1.070 9.716) 9.820 1.180 ( -3.242 2.334 10.215) 10.968 1.877 ( 2.911 -1.964 -16.930) 17.291 1.926 ( 3.793 0.314 -15.001) 15.477 2.109 ( 0.694 -2.518 -7.635) 8.070 2.950 ( -1.928 2.955 1.359) 3.781 3.925 ( 1.181 -0.426 9.291) 9.375 5.082 ( -1.892 -2.588 3.060) 4.432 5.390 ( -8.722 7.208 1.221) 11.380 5.496 ( 5.168 -7.615 2.529) 9.544 5.714 ( 3.973 4.725 6.610) 9.045 6.587 ( 0.562 -3.750 -0.282) 3.802 6.883 ( -0.117 1.722 10.271) 10.415 15.494 ( 8.163 -4.293 0.517) 9.238 16.403 ( 0.112 -0.880 0.727) 1.147 16.896 ( -0.011 0.029 1.549) 1.550 17.403 ( -0.423 0.932 1.745) 2.023 17.516 ( -2.622 1.347 -2.985) 4.196 ======================= Grid point 13 (10/169) ======================= q-point: ( 0.42 -0.01 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 1.374 1.267 10.112) 10.283 1.167 ( -2.593 2.491 9.969) 10.597 1.850 ( 1.276 -3.602 -17.241) 17.659 1.988 ( -0.474 -1.666 -17.407) 17.493 2.079 ( 3.363 -1.834 -4.887) 6.209 2.946 ( -2.975 1.750 1.480) 3.756 3.924 ( 0.408 -1.221 9.248) 9.337 5.126 ( 3.968 4.418 1.376) 6.096 5.348 ( -8.448 6.062 3.147) 10.863 5.459 ( 6.301 -7.412 4.281) 10.628 5.758 ( -3.589 -1.149 4.340) 5.748 6.579 ( 3.723 -1.007 0.281) 3.867 6.886 ( -1.648 0.317 9.897) 10.038 15.497 ( 4.319 -8.017 0.313) 9.112 16.392 ( 0.838 -0.625 1.297) 1.666 16.895 ( -0.034 -0.055 1.603) 1.604 17.410 ( -0.852 0.638 1.410) 1.767 17.518 ( -1.407 2.816 -3.056) 4.388 ======================= Grid point 14 (11/169) ======================= q-point: (-0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -2.695 -3.926 -9.773) 10.871 0.507 ( 2.442 -6.963 -8.464) 11.229 2.270 ( 0.010 -1.020 -46.778) 46.789 2.449 ( -0.026 5.776 1.045) 5.869 2.738 ( -0.074 0.237 -1.277) 1.300 3.292 ( -0.985 1.595 22.457) 22.535 3.301 ( 0.945 0.622 22.635) 22.664 4.731 ( 2.688 3.831 -11.714) 12.614 4.801 ( -2.728 -2.578 -11.141) 11.757 5.144 ( 0.329 13.005 -17.241) 21.598 5.337 ( -0.313 -1.138 -5.361) 5.489 6.082 ( -0.005 -1.193 -6.419) 6.529 6.710 ( 0.066 0.837 0.966) 1.280 15.557 ( 0.420 49.680 -25.198) 55.707 16.347 ( -1.113 -0.316 -0.616) 1.311 16.741 ( -0.014 0.309 -2.852) 2.869 17.346 ( 0.865 -1.066 -0.259) 1.397 17.644 ( -0.156 -12.987 8.758) 15.665 ======================= Grid point 16 (12/169) ======================= q-point: (-0.15 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 5.563 3.162 -8.393) 10.554 0.743 ( 7.080 3.109 -3.017) 8.300 2.235 ( -8.278 -3.945 2.107) 9.408 2.312 ( 1.632 0.705 -46.205) 46.239 2.738 ( -0.148 0.757 0.783) 1.099 3.178 ( -4.419 -3.079 17.060) 17.890 3.309 ( -0.614 0.819 22.833) 22.856 4.609 ( -5.092 -5.374 -20.435) 21.735 4.788 ( -1.199 2.058 -14.657) 14.849 4.969 ( -2.008 0.308 -18.427) 18.539 5.338 ( 2.549 -2.478 -4.251) 5.542 6.118 ( 0.592 1.457 -1.582) 2.231 6.682 ( -1.408 -0.481 0.375) 1.535 14.549 ( -22.563 -11.297 -35.350) 43.432 16.344 ( 0.348 0.555 -0.431) 0.783 16.751 ( 0.678 0.355 -2.140) 2.272 17.370 ( 1.708 -1.575 -0.104) 2.326 17.840 ( 2.040 2.474 6.652) 7.385 ======================= Grid point 17 (13/169) ======================= q-point: (-0.15 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 5.443 2.991 -5.608) 8.368 0.903 ( 3.184 2.007 -0.170) 3.768 1.986 ( -6.646 -2.772 1.066) 7.279 2.366 ( 1.678 0.492 -41.721) 41.757 2.759 ( 0.066 0.834 9.226) 9.264 3.024 ( -3.484 -1.859 2.256) 4.547 3.306 ( -0.787 0.324 23.238) 23.253 4.434 ( -1.794 -3.722 -17.151) 17.641 4.792 ( -2.165 1.675 -21.535) 21.708 4.976 ( 0.540 0.608 -15.662) 15.683 5.352 ( 3.457 -2.399 -2.755) 5.030 6.165 ( 0.583 1.483 0.674) 1.730 6.633 ( -1.769 -0.582 -0.628) 1.965 14.099 ( -6.802 -4.332 -28.517) 29.635 16.380 ( 1.064 1.059 0.293) 1.530 16.777 ( 0.780 0.445 -1.739) 1.957 17.357 ( 1.162 -2.198 -0.535) 2.543 17.877 ( -0.793 0.686 4.542) 4.661 ======================= Grid point 18 (14/169) ======================= q-point: (-0.15 -0.01 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 1.237 -1.877 -4.638) 5.154 0.986 ( 0.552 0.292 0.459) 0.775 1.882 ( -1.421 1.862 1.215) 2.638 2.392 ( 0.529 -0.545 -40.177) 40.184 2.765 ( 0.171 -0.043 20.295) 20.296 2.978 ( -0.440 1.083 -11.959) 12.016 3.294 ( -0.972 0.478 23.657) 23.681 4.368 ( 0.273 -0.888 -13.431) 13.464 4.781 ( -2.018 1.790 -24.903) 25.049 4.998 ( 0.847 -0.147 -15.082) 15.106 5.369 ( 3.208 -2.994 -2.081) 4.856 6.189 ( -0.520 0.362 1.248) 1.400 6.603 ( -0.723 0.691 -1.146) 1.521 13.989 ( -0.599 0.547 -25.645) 25.658 16.417 ( 1.300 -0.284 0.790) 1.547 16.792 ( 0.007 -0.120 -1.540) 1.545 17.340 ( 1.322 -1.618 -0.881) 2.267 17.865 ( -1.420 0.843 3.768) 4.114 ======================= Grid point 20 (15/169) ======================= q-point: (-0.15 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -1.352 -3.831 -5.035) 6.469 0.902 ( -2.997 -4.874 -0.867) 5.786 1.999 ( 3.364 6.200 1.912) 7.308 2.365 ( -0.573 -1.627 -42.045) 42.081 2.765 ( -0.538 -0.101 9.286) 9.302 3.046 ( 2.986 2.890 1.679) 4.482 3.289 ( -1.197 1.231 23.423) 23.486 4.402 ( 1.683 1.856 -15.422) 15.624 4.798 ( -0.789 3.023 -24.313) 24.513 4.997 ( 0.218 -1.347 -15.706) 15.765 5.359 ( 2.842 -3.677 -0.781) 4.713 6.161 ( -1.647 -0.360 0.244) 1.703 6.630 ( 0.402 1.735 -0.576) 1.871 14.096 ( 4.200 6.821 -28.412) 29.520 16.417 ( 0.810 -1.766 0.556) 2.021 16.774 ( -0.577 -0.657 -1.831) 2.029 17.342 ( 1.378 -1.169 -0.674) 1.928 17.860 ( -1.502 1.380 4.333) 4.789 ======================= Grid point 21 (16/169) ======================= q-point: (-0.15 -0.01 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -1.133 -7.085 -6.644) 9.779 0.693 ( -4.941 -6.079 -4.220) 8.898 2.241 ( 3.850 7.628 2.332) 8.857 2.313 ( -0.662 -1.428 -45.998) 46.025 2.744 ( -0.732 -0.120 0.855) 1.132 3.199 ( 3.636 3.358 16.704) 17.422 3.292 ( -1.357 1.474 22.889) 22.976 4.534 ( 3.156 6.088 -17.650) 18.936 4.887 ( 2.730 2.309 -21.353) 21.651 4.937 ( -3.019 0.078 -16.154) 16.434 5.348 ( 2.658 -2.802 -1.647) 4.199 6.117 ( -1.459 -0.481 -2.204) 2.687 6.677 ( 0.435 1.576 0.372) 1.677 14.544 ( 11.170 22.578 -35.149) 43.243 16.385 ( -0.122 -1.683 -0.089) 1.690 16.749 ( -0.346 -0.572 -2.196) 2.295 17.344 ( 1.187 -1.148 -0.434) 1.708 17.830 ( -2.398 -1.356 6.434) 6.999 ======================= Grid point 22 (17/169) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.990 3.872 8.923) 9.777 0.798 ( -0.617 6.016 6.992) 9.245 2.225 ( -0.178 -7.159 -3.662) 8.043 2.652 ( -0.521 -3.872 -11.720) 12.354 2.745 ( 1.485 -5.103 -16.227) 17.075 2.942 ( -0.614 1.996 -9.481) 9.708 3.170 ( 0.208 2.727 28.124) 28.257 4.894 ( -5.152 -1.269 11.637) 12.789 5.072 ( 6.004 4.243 8.990) 11.613 5.264 ( 1.276 -5.433 13.028) 14.172 5.471 ( -2.638 0.846 5.703) 6.341 6.247 ( 0.513 -2.281 12.829) 13.040 6.671 ( -0.257 -1.004 -0.770) 1.291 15.222 ( -0.367 -25.399 19.973) 32.314 16.371 ( 1.373 0.739 0.681) 1.702 16.796 ( 0.010 0.181 2.870) 2.875 17.379 ( -0.851 1.547 0.115) 1.770 17.670 ( -0.150 4.365 -6.209) 7.591 ======================= Grid point 23 (18/169) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 1.786 3.105 5.252) 6.358 0.935 ( 0.584 6.075 5.563) 8.258 2.024 ( -2.572 -7.527 -2.149) 8.240 2.519 ( -2.875 -3.713 -16.968) 17.606 2.702 ( 4.072 -5.421 -13.357) 14.979 2.959 ( -1.323 1.882 -3.725) 4.378 3.261 ( 1.503 3.513 24.812) 25.105 4.751 ( -4.444 -2.066 13.436) 14.302 5.161 ( 4.835 -6.125 16.705) 18.438 5.309 ( -0.100 3.945 15.058) 15.567 5.442 ( -2.475 5.392 0.956) 6.010 6.199 ( -0.637 -1.975 8.160) 8.420 6.643 ( 0.385 -1.635 0.645) 1.800 14.734 ( -4.234 -13.110 24.936) 28.488 16.417 ( 0.144 1.552 -0.331) 1.594 16.808 ( 0.266 0.502 2.481) 2.545 17.388 ( -1.682 2.002 0.279) 2.630 17.729 ( 1.611 -0.338 -5.092) 5.351 ======================= Grid point 24 (19/169) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.424 1.834 1.885) 2.664 1.043 ( -0.920 3.296 5.044) 6.095 1.850 ( -0.299 -4.569 -0.914) 4.669 2.406 ( -1.498 -1.855 -18.514) 18.667 2.677 ( 4.210 -5.137 -12.957) 14.560 2.974 ( -1.370 2.149 -1.576) 2.997 3.352 ( 0.710 1.928 25.185) 25.268 4.642 ( -2.409 -0.252 12.140) 12.379 5.143 ( 4.911 -5.472 17.744) 19.207 5.296 ( -3.691 1.949 8.819) 9.757 5.575 ( -1.868 6.982 14.203) 15.936 6.149 ( 0.062 -1.598 -0.076) 1.601 6.621 ( 1.075 -1.739 2.551) 3.269 14.497 ( -0.947 -4.202 25.203) 25.568 16.433 ( -1.629 1.299 -1.066) 2.340 16.824 ( 0.217 0.364 2.083) 2.126 17.393 ( -1.801 1.944 0.717) 2.745 17.745 ( 2.169 -1.506 -4.310) 5.055 ======================= Grid point 25 (20/169) ======================= q-point: ( 0.27 -0.02 -0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -1.391 0.490 0.066) 1.476 1.009 ( -4.100 -0.685 6.550) 7.757 1.854 ( 4.662 0.519 0.055) 4.691 2.397 ( 1.620 1.124 -18.387) 18.492 2.664 ( 4.321 -4.569 -13.055) 14.491 2.987 ( -1.493 1.803 -2.390) 3.346 3.346 ( -2.149 -1.018 25.642) 25.752 4.676 ( 1.814 4.200 12.405) 13.222 5.118 ( 3.917 -6.134 16.592) 18.118 5.263 ( -3.619 2.121 8.262) 9.266 5.610 ( -4.817 3.359 16.723) 17.724 6.143 ( 1.216 -0.347 -1.277) 1.797 6.623 ( 1.912 -0.983 2.694) 3.447 14.500 ( 4.330 1.081 25.266) 25.657 16.407 ( -2.267 0.473 -0.799) 2.450 16.825 ( -0.348 -0.119 1.967) 2.002 17.399 ( -1.488 1.973 0.715) 2.572 17.760 ( 1.861 -1.429 -4.559) 5.127 ======================= Grid point 26 (21/169) ======================= q-point: ( 0.27 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -4.530 -2.142 6.915) 8.539 0.923 ( -4.409 0.098 3.811) 5.829 2.030 ( 7.523 2.474 -0.906) 7.971 2.514 ( 4.133 3.390 -16.644) 17.481 2.671 ( 4.744 -3.615 -13.261) 14.541 2.981 ( -1.670 0.671 -5.888) 6.157 3.250 ( -3.433 -1.338 26.109) 26.368 4.866 ( 3.705 6.273 14.816) 16.510 5.040 ( 1.779 -6.218 13.948) 15.375 5.231 ( -2.853 1.618 8.250) 8.878 5.547 ( -3.764 0.144 10.236) 10.907 6.181 ( 1.808 0.855 6.822) 7.109 6.651 ( 1.759 -0.474 0.904) 2.033 14.741 ( 13.233 4.154 25.056) 28.639 16.372 ( -1.624 0.597 0.188) 1.741 16.809 ( -0.587 -0.285 2.335) 2.425 17.406 ( -1.540 1.394 0.052) 2.078 17.746 ( -0.092 -1.955 -5.408) 5.751 ======================= Grid point 28 (22/169) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -3.446 1.655 10.485) 11.160 0.722 ( -2.491 4.023 8.007) 9.300 2.303 ( 4.189 -4.048 -4.741) 7.511 2.685 ( 3.572 -3.266 -11.170) 12.173 2.847 ( -0.915 -1.763 -21.868) 21.958 2.891 ( 0.363 1.728 -6.142) 6.391 3.142 ( -1.360 1.229 30.417) 30.472 4.889 ( 3.995 0.296 8.056) 8.997 5.023 ( -6.249 1.797 8.451) 10.663 5.368 ( 1.774 -5.491 9.501) 11.116 5.444 ( 2.965 1.299 9.577) 10.109 6.273 ( 1.514 -1.927 13.484) 13.705 6.685 ( 0.341 -0.127 -1.005) 1.069 15.570 ( 21.056 -20.475 12.957) 32.101 16.363 ( -0.890 -0.609 0.789) 1.336 16.798 ( 0.161 -0.221 3.173) 3.185 17.349 ( 0.343 0.722 0.706) 1.066 17.605 ( -6.117 6.019 -6.278) 10.633 ======================= Grid point 29 (23/169) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.158 -2.624 -9.819) 10.165 0.951 ( -0.447 -3.888 -8.787) 9.619 2.129 ( 0.333 5.450 7.234) 9.063 2.311 ( 1.321 3.834 19.547) 19.963 2.368 ( -1.577 2.901 18.570) 18.861 2.889 ( -0.194 -2.055 -0.540) 2.133 3.655 ( -0.042 -0.049 -19.457) 19.457 5.075 ( 5.602 -2.113 -7.118) 9.301 5.198 ( -5.756 -7.010 -4.433) 10.096 5.460 ( -4.591 6.057 -8.137) 11.134 5.574 ( 5.249 1.188 -4.497) 7.013 6.562 ( -1.425 2.560 -17.651) 17.892 6.655 ( 1.147 0.172 0.737) 1.375 15.484 ( 0.309 16.874 -7.793) 18.589 16.387 ( -0.889 -0.322 -0.971) 1.356 16.852 ( -0.063 0.119 -2.728) 2.731 17.384 ( 0.565 -1.076 -0.369) 1.270 17.566 ( 0.058 -4.187 4.467) 6.123 ======================= Grid point 30 (24/169) ======================= q-point: (-0.31 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 1.151 -1.204 -9.324) 9.472 0.908 ( 2.525 -2.300 -10.795) 11.323 2.193 ( -3.116 2.968 7.300) 8.474 2.341 ( -3.788 2.878 19.289) 19.867 2.408 ( 0.050 0.913 21.772) 21.791 2.873 ( 2.171 -1.981 -1.440) 3.273 3.660 ( -0.496 0.538 -20.748) 20.761 5.008 ( -1.851 -0.960 -4.451) 4.915 5.151 ( 7.145 -4.367 -4.941) 9.723 5.506 ( -3.394 5.953 -6.091) 9.168 5.625 ( -1.116 -1.784 -8.129) 8.397 6.561 ( -2.785 3.615 -11.875) 12.721 6.681 ( 0.977 -1.605 -3.276) 3.777 15.702 ( -12.475 12.112 -1.677) 17.469 16.382 ( 0.204 0.619 -1.201) 1.367 16.857 ( -0.240 0.320 -2.684) 2.714 17.367 ( -0.009 -0.658 -1.169) 1.342 17.507 ( 4.570 -4.429 3.871) 7.449 ======================= Grid point 32 (25/169) ======================= q-point: (-0.31 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.401 -1.188 -6.464) 6.997 1.045 ( 3.432 1.781 -8.443) 9.286 1.996 ( -5.421 -1.634 3.891) 6.871 2.180 ( -4.031 -3.582 15.832) 16.725 2.305 ( -3.611 2.089 20.125) 20.552 2.957 ( 1.535 2.283 -0.773) 2.858 3.682 ( 2.105 0.506 -16.943) 17.080 5.098 ( -2.022 -8.032 -9.639) 12.709 5.260 ( -0.682 4.220 -6.866) 8.088 5.323 ( 2.275 0.340 -4.640) 5.179 5.709 ( 3.721 5.287 -4.466) 7.858 6.407 ( -3.290 -5.990 -13.633) 15.250 6.695 ( -1.054 2.617 -5.086) 5.816 15.136 ( -10.405 -3.447 -15.565) 19.037 16.378 ( 0.995 -0.915 -0.402) 1.410 16.855 ( 0.239 0.194 -2.356) 2.376 17.411 ( 1.146 -0.396 -0.431) 1.286 17.644 ( 0.822 1.665 4.983) 5.318 ======================= Grid point 33 (26/169) ======================= q-point: (-0.31 -0.02 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 1.444 -1.938 -3.035) 3.879 1.155 ( 2.654 1.453 -8.182) 8.724 1.853 ( -3.693 -1.399 0.483) 3.978 2.069 ( -1.708 -0.591 15.228) 15.335 2.287 ( -2.940 2.840 20.866) 21.262 3.021 ( -0.112 1.750 -2.763) 3.272 3.747 ( 2.291 0.150 -15.071) 15.245 4.886 ( -2.295 -4.616 -9.409) 10.729 5.285 ( 4.013 -3.165 -1.035) 5.215 5.418 ( -3.413 6.511 -10.004) 12.414 5.949 ( 7.542 4.888 -8.925) 12.666 6.177 ( -4.772 -7.332 -8.876) 12.463 6.713 ( -1.723 1.929 -7.390) 7.830 14.933 ( -3.611 -1.251 -18.815) 19.200 16.392 ( 1.775 -0.768 0.756) 2.077 16.865 ( 0.158 0.146 -1.989) 2.001 17.418 ( 0.941 -0.946 -1.270) 1.842 17.669 ( -1.293 1.366 4.712) 5.074 ======================= Grid point 34 (27/169) ======================= q-point: (-0.31 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 1.560 -1.456 -3.170) 3.821 1.177 ( -0.211 -2.255 -8.141) 8.450 1.829 ( 0.319 3.045 1.470) 3.396 2.077 ( 0.806 1.943 15.398) 15.541 2.301 ( -2.098 3.424 20.416) 20.808 3.020 ( -1.820 0.198 -3.047) 3.555 3.748 ( -0.114 -2.263 -14.901) 15.072 4.854 ( 2.868 0.665 -9.706) 10.143 5.317 ( 5.229 -2.735 -0.589) 5.931 5.448 ( -5.517 5.629 -10.001) 12.734 5.879 ( -5.852 -9.229 -9.086) 14.212 6.218 ( 7.043 4.563 -9.080) 12.365 6.708 ( -2.207 1.504 -7.331) 7.802 14.929 ( 1.082 3.458 -18.809) 19.155 16.411 ( 1.665 -1.069 1.134) 2.280 16.865 ( -0.149 -0.110 -2.082) 2.090 17.412 ( 0.725 -1.267 -1.301) 1.956 17.659 ( -1.841 1.043 4.448) 4.926 ======================= Grid point 35 (28/169) ======================= q-point: (-0.31 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.967 -2.026 -6.349) 6.734 1.073 ( -1.964 -4.257 -8.486) 9.695 1.968 ( 2.324 5.966 4.305) 7.715 2.175 ( 2.612 3.557 17.509) 18.057 2.336 ( -1.800 3.531 18.936) 19.346 2.960 ( -2.344 -1.292 -1.184) 2.927 3.683 ( -0.525 -2.105 -16.825) 16.964 4.973 ( 5.052 0.882 -9.656) 10.933 5.404 ( 2.734 1.857 -5.314) 6.258 5.442 ( -2.167 2.238 -5.664) 6.464 5.543 ( -6.640 -8.043 -5.474) 11.779 6.440 ( 5.661 3.180 -13.727) 15.185 6.679 ( -2.883 0.929 -4.662) 5.560 15.128 ( 3.552 10.321 -15.608) 19.046 16.411 ( 0.376 -1.049 0.303) 1.155 16.857 ( -0.233 -0.188 -2.473) 2.491 17.397 ( 0.596 -1.354 -0.654) 1.617 17.633 ( -1.413 -0.534 4.659) 4.898 ======================= Grid point 36 (29/169) ======================= q-point: ( 0.11 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 5.930 6.662 7.647) 11.749 0.367 ( -4.729 11.079 5.707) 13.330 1.221 ( -0.013 2.463 58.155) 58.207 2.497 ( 0.092 -6.254 -1.953) 6.553 2.716 ( 0.049 0.187 0.865) 0.886 3.706 ( 1.319 -3.518 -19.041) 19.408 3.729 ( -1.299 -0.744 -21.144) 21.197 4.433 ( -2.022 -14.014 23.246) 27.219 4.542 ( 2.602 1.032 15.286) 15.540 4.658 ( -1.232 -18.025 33.249) 37.841 5.263 ( 1.129 2.239 2.378) 3.456 6.053 ( -0.226 4.160 -3.151) 5.223 6.724 ( -0.121 -1.022 -0.493) 1.141 14.669 ( -0.171 -65.549 72.132) 97.466 16.338 ( 1.286 0.398 0.309) 1.381 16.699 ( -0.011 0.411 1.384) 1.443 17.343 ( -1.054 1.204 0.107) 1.604 17.853 ( -0.074 9.301 -12.171) 15.318 ======================= Grid point 37 (30/169) ======================= q-point: ( 0.11 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.189 9.797 3.677) 10.466 0.629 ( 7.430 7.039 2.351) 10.501 1.313 ( 1.635 3.806 54.231) 54.389 2.284 ( -3.922 -8.372 -1.670) 9.394 2.733 ( 0.644 0.778 1.193) 1.563 3.512 ( -6.113 -6.686 -11.018) 14.264 3.716 ( 2.113 -2.111 -19.866) 20.089 4.140 ( -1.520 -2.486 17.647) 17.885 4.480 ( -1.334 -3.573 18.928) 19.309 4.622 ( 0.998 2.202 16.859) 17.032 5.325 ( -2.107 4.184 0.738) 4.743 6.118 ( 2.009 0.534 -1.350) 2.479 6.683 ( -0.581 -1.930 -0.257) 2.032 13.809 ( -6.015 -12.108 36.415) 38.844 16.384 ( 0.272 1.972 0.044) 1.991 16.717 ( 0.367 0.807 1.144) 1.447 17.338 ( -1.410 1.255 0.196) 1.898 17.941 ( 1.573 -1.015 -4.529) 4.901 ======================= Grid point 38 (31/169) ======================= q-point: ( 0.11 -0.03 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.981 4.890 2.510) 5.583 0.889 ( 4.264 5.215 0.583) 6.762 1.422 ( 1.105 2.956 50.984) 51.081 2.031 ( -3.436 -6.615 -1.229) 7.555 2.776 ( 1.115 1.375 3.178) 3.638 3.266 ( -5.219 -4.100 -13.992) 15.486 3.719 ( 2.168 -1.776 -19.478) 19.679 4.122 ( -0.445 0.499 10.381) 10.402 4.395 ( 0.273 -2.863 16.877) 17.120 4.668 ( -0.179 1.239 17.805) 17.849 5.352 ( -3.226 3.756 0.166) 4.954 6.172 ( 1.958 0.440 -0.612) 2.099 6.624 ( -0.645 -2.062 0.128) 2.164 13.604 ( -1.630 -2.636 20.192) 20.429 16.426 ( -0.706 2.054 -0.311) 2.194 16.747 ( 0.653 0.857 0.960) 1.443 17.333 ( -1.675 1.271 0.294) 2.123 17.929 ( 1.283 -2.226 -2.581) 3.642 ======================= Grid point 39 (32/169) ======================= q-point: ( 0.11 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -1.727 2.341 2.293) 3.704 0.993 ( -0.186 -0.468 -0.219) 0.549 1.468 ( -0.913 0.994 50.058) 50.076 1.903 ( 1.666 -2.575 -0.785) 3.166 2.815 ( -0.258 0.430 5.896) 5.917 3.147 ( -0.536 -0.104 -18.111) 18.119 3.734 ( 1.647 -0.747 -20.173) 20.254 4.111 ( -0.216 -0.565 11.454) 11.470 4.382 ( 1.415 -0.148 15.296) 15.362 4.671 ( -0.693 0.057 17.936) 17.950 5.350 ( -3.329 2.687 0.347) 4.292 6.205 ( 0.500 -0.224 -0.507) 0.747 6.589 ( 0.759 -0.761 0.368) 1.136 13.564 ( 0.213 -0.199 16.632) 16.635 16.429 ( -1.388 0.268 -0.436) 1.479 16.769 ( -0.041 0.205 0.789) 0.817 17.328 ( -1.538 1.856 0.395) 2.443 17.924 ( 1.619 -0.936 -2.176) 2.869 ======================= Grid point 41 (33/169) ======================= q-point: ( 0.11 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -6.680 -3.219 2.753) 7.910 0.899 ( -3.680 -2.725 0.287) 4.588 1.424 ( -3.018 -1.031 50.972) 51.072 2.004 ( 7.456 2.266 -0.698) 7.824 2.778 ( -1.588 -1.125 2.636) 3.276 3.247 ( 4.695 4.185 -13.903) 15.259 3.751 ( 1.097 -0.622 -21.592) 21.629 4.104 ( 0.357 -0.029 14.086) 14.091 4.433 ( 1.686 1.333 15.174) 15.325 4.645 ( -0.805 -0.903 17.970) 18.011 5.325 ( -3.366 1.716 0.625) 3.829 6.181 ( -0.735 -1.462 -0.771) 1.809 6.626 ( 2.137 0.806 0.151) 2.289 13.604 ( 2.629 1.665 20.254) 20.492 16.385 ( -1.302 -1.350 -0.170) 1.883 16.751 ( -1.021 -0.479 0.915) 1.452 17.350 ( -1.217 2.634 0.207) 2.909 17.950 ( 1.548 -0.287 -2.721) 3.143 ======================= Grid point 42 (34/169) ======================= q-point: ( 0.11 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -7.873 -4.033 5.379) 10.353 0.699 ( -8.707 -4.294 1.630) 9.845 1.314 ( -3.875 -1.632 54.114) 54.277 2.268 ( 9.356 3.983 -1.323) 10.254 2.730 ( -0.759 -0.682 0.807) 1.301 3.488 ( 7.460 5.349 -11.033) 14.352 3.748 ( 0.755 -1.470 -21.894) 21.957 4.149 ( 3.322 2.202 21.869) 22.230 4.493 ( 1.471 0.747 15.536) 15.623 4.606 ( -0.707 -0.756 18.325) 18.354 5.287 ( -3.125 1.520 1.442) 3.762 6.127 ( -0.915 -1.822 -1.605) 2.595 6.689 ( 1.801 0.662 -0.311) 1.944 13.810 ( 12.109 6.052 36.557) 38.983 16.338 ( -0.519 -0.753 0.208) 0.938 16.719 ( -0.937 -0.389 1.134) 1.522 17.369 ( -1.895 1.880 -0.009) 2.670 17.955 ( 0.241 -1.565 -4.724) 4.983 ======================= Grid point 44 (35/169) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.576 -0.474 -2.072) 2.202 1.361 ( -0.689 -1.117 -3.862) 4.079 1.541 ( -0.315 1.549 4.640) 4.901 1.688 ( 0.615 0.132 2.630) 2.705 2.048 ( -0.131 -0.567 1.675) 1.773 2.947 ( -0.052 -0.131 -0.496) 0.515 3.995 ( -0.050 1.130 -0.766) 1.366 5.302 ( 1.659 -4.759 0.818) 5.106 5.389 ( -1.463 -5.811 2.714) 6.578 5.541 ( -2.460 5.237 -2.543) 6.321 5.592 ( 2.346 5.505 -2.244) 6.391 6.631 ( -0.025 -0.738 0.492) 0.888 6.968 ( 0.006 -0.655 1.047) 1.235 15.397 ( 0.004 1.401 2.795) 3.127 16.419 ( -0.017 0.400 -0.478) 0.624 16.912 ( -0.002 -0.005 -0.016) 0.017 17.412 ( -0.009 0.017 -0.406) 0.407 17.523 ( 0.022 -0.914 -0.087) 0.918 ======================= Grid point 45 (36/169) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -1.267 -1.642 -8.456) 8.707 1.313 ( 0.777 -0.104 -2.389) 2.514 1.582 ( 0.145 1.728 6.145) 6.385 1.725 ( 0.724 0.354 8.257) 8.296 1.998 ( -1.753 -0.623 3.689) 4.131 2.971 ( 2.591 -1.192 -1.085) 3.052 4.030 ( -0.690 2.306 -1.995) 3.126 5.118 ( -3.381 -3.743 2.208) 5.506 5.365 ( 7.862 -7.173 1.333) 10.725 5.533 ( -7.543 7.529 -3.337) 11.168 5.835 ( 4.580 3.372 -3.740) 6.807 6.561 ( -3.284 -0.499 1.818) 3.786 6.967 ( 1.895 -1.688 2.608) 3.639 15.427 ( -2.100 3.050 7.445) 8.315 16.420 ( -1.178 1.099 -1.527) 2.220 16.912 ( -0.009 0.001 -0.083) 0.083 17.435 ( 1.956 0.039 -0.894) 2.151 17.488 ( -0.033 -2.239 -0.264) 2.255 ======================= Grid point 46 (37/169) ======================= q-point: (-0.46 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.554 0.375 -7.323) 7.353 1.338 ( 1.357 0.085 -3.059) 3.348 1.604 ( -1.467 0.375 6.676) 6.845 1.692 ( -1.005 -1.237 6.890) 7.072 2.005 ( 0.769 1.761 4.190) 4.610 2.973 ( 1.269 -2.583 -0.982) 3.041 4.032 ( -2.237 0.701 -1.993) 3.077 5.103 ( 3.146 2.897 0.885) 4.367 5.376 ( 7.587 -7.402 2.673) 10.931 5.542 ( -7.121 7.868 -2.231) 10.844 5.827 ( -3.712 -4.893 -5.160) 8.022 6.562 ( 0.531 3.288 2.117) 3.946 6.966 ( 1.683 -1.901 2.497) 3.561 15.426 ( -3.054 2.098 7.311) 8.196 16.421 ( -1.078 1.185 -1.099) 1.943 16.912 ( 0.002 0.009 -0.020) 0.022 17.436 ( -0.050 -2.007 -1.272) 2.377 17.486 ( 2.234 0.079 -0.225) 2.246 ======================= Grid point 48 (38/169) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.874 -0.986 5.806) 5.954 1.350 ( 0.272 -1.581 -3.204) 3.583 1.574 ( 1.073 2.544 -2.594) 3.789 1.690 ( -0.665 0.703 -0.916) 1.333 2.013 ( -0.020 -3.080 -1.866) 3.601 2.993 ( -0.455 3.770 0.206) 3.803 3.995 ( 1.032 -0.011 0.769) 1.287 5.194 ( -4.816 -5.035 0.694) 7.002 5.394 ( 5.903 -7.967 -0.383) 9.923 5.528 ( -5.408 7.970 -4.103) 10.469 5.730 ( 4.292 7.130 5.338) 9.887 6.573 ( -0.321 -4.946 -0.973) 5.050 6.992 ( -0.653 1.880 -0.731) 2.121 15.377 ( 1.308 -1.792 -2.326) 3.214 16.404 ( 0.440 -1.257 0.012) 1.331 16.912 ( -0.004 -0.006 -0.055) 0.055 17.435 ( 0.047 1.970 0.640) 2.072 17.522 ( -0.943 -0.098 0.114) 0.955 ======================= Grid point 49 (39/169) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.510 0.580 8.455) 8.490 1.319 ( 0.180 -1.439 -3.401) 3.697 1.607 ( -1.833 0.781 -0.542) 2.065 1.721 ( 0.831 1.027 -7.298) 7.417 1.960 ( 1.604 -2.124 -2.085) 3.381 3.036 ( -2.996 2.885 0.316) 4.171 4.012 ( 0.969 -1.103 1.604) 2.175 5.079 ( 0.142 0.621 -1.720) 1.834 5.372 ( 6.995 -7.525 2.177) 10.502 5.544 ( -8.191 7.800 -2.389) 11.560 5.892 ( -0.511 0.904 4.999) 5.106 6.488 ( 2.975 -3.058 -2.121) 4.764 7.007 ( -1.617 1.625 -1.521) 2.751 15.373 ( 2.577 -2.570 -4.753) 5.986 16.393 ( 1.197 -1.232 0.902) 1.940 16.912 ( -0.007 0.004 0.024) 0.026 17.481 ( -1.371 0.849 3.210) 3.592 17.489 ( -0.731 1.281 -2.459) 2.867 ======================= Grid point 50 (40/169) ======================= q-point: ( 0.54 -0.04 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.640 -0.725 -3.107) 3.254 1.329 ( 1.938 1.505 7.727) 8.108 1.564 ( -2.306 -0.125 -1.607) 2.814 1.709 ( -1.086 -0.961 -4.709) 4.927 2.009 ( 3.199 0.398 -0.756) 3.311 2.991 ( -3.753 0.569 0.386) 3.816 3.994 ( 0.038 -0.909 0.743) 1.174 5.213 ( 5.156 4.237 -4.035) 7.799 5.379 ( 7.820 -5.556 4.286) 10.506 5.516 ( -8.219 5.790 0.153) 10.055 5.741 ( -6.902 -4.649 0.554) 8.340 6.572 ( 4.962 0.387 -0.378) 4.991 6.993 ( -1.879 0.642 -0.952) 2.202 15.377 ( 1.791 -1.316 -2.583) 3.408 16.403 ( 1.260 -0.403 0.872) 1.585 16.912 ( 0.006 0.008 0.080) 0.081 17.435 ( -1.948 -0.009 0.114) 1.951 17.523 ( 0.073 0.876 -0.059) 0.881 ======================= Grid point 51 (41/169) ======================= q-point: (-0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( -0.000 -0.000 -10.941) 10.941 0.211 ( -0.000 -0.000 -10.941) 10.941 1.195 ( -0.000 -0.000 -59.606) 59.606 2.568 ( 0.000 0.000 2.177) 2.177 2.714 ( -0.000 -0.000 -0.960) 0.960 3.736 ( 0.000 0.000 20.925) 20.925 3.736 ( 0.000 0.000 20.925) 20.925 4.525 ( -0.000 -0.000 -14.654) 14.654 4.525 ( -0.000 -0.000 -14.654) 14.654 5.239 ( -0.000 -0.000 -2.852) 2.852 5.239 ( -0.000 -0.000 -2.852) 2.852 5.912 ( -0.000 -0.000 -4.948) 4.948 6.735 ( 0.000 0.000 0.549) 0.549 16.334 ( -0.000 -0.000 -0.331) 0.331 16.441 ( 0.000 0.000 4.354) 4.354 16.717 ( -0.000 -0.000 -3.048) 3.048 17.329 ( -0.000 -0.000 -0.161) 0.161 17.329 ( -0.000 -0.000 -0.161) 0.161 ======================= Grid point 52 (42/169) ======================= q-point: (-0.04 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 1.908 8.177 -7.281) 11.114 0.492 ( 10.288 6.296 -3.508) 12.561 1.246 ( 2.296 2.255 -56.921) 57.012 2.435 ( -5.728 -5.392 1.872) 8.086 2.720 ( 0.310 0.436 -0.945) 1.086 3.640 ( -5.838 -4.625 16.285) 17.908 3.745 ( 0.929 -0.346 21.007) 21.030 4.293 ( -9.682 -11.786 -30.906) 34.465 4.526 ( -2.525 0.368 -17.050) 17.240 4.602 ( -0.236 -1.956 -21.563) 21.653 5.257 ( -0.275 1.754 -1.867) 2.576 6.093 ( 2.350 1.943 2.680) 4.060 6.716 ( -0.722 -1.003 0.504) 1.335 14.220 ( -26.709 -26.869 -59.985) 70.947 16.343 ( -0.702 1.648 -0.264) 1.810 16.704 ( 0.456 0.417 -1.296) 1.436 17.334 ( 1.039 -0.802 -0.150) 1.321 17.924 ( 3.360 2.980 8.462) 9.580 ======================= Grid point 53 (43/169) ======================= q-point: (-0.04 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 4.123 7.810 -3.702) 9.576 0.788 ( 6.598 4.168 -0.975) 7.865 1.361 ( 2.726 2.622 -52.536) 52.672 2.163 ( -6.983 -5.662 1.345) 9.090 2.750 ( 1.002 1.094 -2.018) 2.505 3.369 ( -6.546 -5.411 11.547) 14.334 3.752 ( 0.965 -0.985 20.641) 20.687 4.116 ( -0.752 -0.409 -14.548) 14.574 4.457 ( -0.854 -2.597 -16.438) 16.664 4.635 ( 0.320 1.695 -18.294) 18.376 5.291 ( -0.269 1.731 -0.614) 1.856 6.158 ( 1.489 1.003 1.035) 2.072 6.664 ( -1.324 -1.607 0.123) 2.086 13.684 ( -4.927 -4.980 -26.941) 27.837 16.376 ( -0.379 2.399 0.034) 2.429 16.730 ( 0.857 0.668 -1.085) 1.535 17.331 ( 0.505 -1.107 -0.234) 1.239 17.963 ( 0.280 -0.784 3.533) 3.630 ======================= Grid point 54 (44/169) ======================= q-point: (-0.04 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 1.690 1.551 -2.523) 3.410 0.965 ( 2.520 2.778 0.092) 3.752 1.446 ( 1.117 1.042 -50.382) 50.405 1.956 ( -3.197 -2.285 1.016) 4.059 2.800 ( 1.040 0.931 -5.363) 5.542 3.175 ( -3.000 -2.403 16.604) 17.044 3.747 ( 0.365 -0.594 19.901) 19.913 4.113 ( -0.316 0.433 -10.621) 10.634 4.399 ( -0.133 -1.418 -15.533) 15.599 4.663 ( -0.036 0.666 -18.495) 18.508 5.314 ( -0.053 0.653 -0.331) 0.734 6.202 ( 0.791 0.537 0.524) 1.090 6.607 ( -0.867 -0.899 -0.277) 1.279 13.576 ( -0.943 -0.959 -17.709) 17.760 16.414 ( -0.049 1.161 0.367) 1.219 16.762 ( 0.609 0.453 -0.864) 1.150 17.313 ( -0.139 -0.579 -0.435) 0.737 17.942 ( -0.099 -0.762 2.366) 2.488 ======================= Grid point 58 (45/169) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.514 2.970 8.688) 9.196 1.036 ( 1.126 3.805 6.921) 7.978 2.004 ( -0.795 -5.983 -5.277) 8.017 2.225 ( -1.188 -4.162 -18.326) 18.830 2.287 ( 1.956 -4.459 -16.405) 17.112 2.931 ( 0.094 1.796 -0.316) 1.826 3.677 ( 0.046 2.038 17.190) 17.310 5.103 ( -6.940 0.041 10.041) 12.206 5.276 ( 7.627 -4.316 10.052) 13.336 5.406 ( 5.519 5.616 2.668) 8.314 5.575 ( -6.936 1.715 2.071) 7.439 6.503 ( 1.453 -2.979 19.075) 19.361 6.642 ( -1.018 -1.108 0.125) 1.510 15.172 ( -0.257 -11.918 15.009) 19.167 16.402 ( 1.052 1.154 0.330) 1.595 16.854 ( 0.036 0.234 2.474) 2.485 17.410 ( -0.462 1.366 -0.275) 1.468 17.620 ( -0.337 0.944 -4.475) 4.586 ======================= Grid point 59 (46/169) ======================= q-point: ( 0.38 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -2.046 2.315 5.302) 6.136 1.156 ( 1.757 3.420 6.962) 7.953 1.850 ( -1.455 -5.001 -2.166) 5.641 2.102 ( -1.544 -3.292 -16.628) 17.021 2.246 ( 2.991 -4.706 -17.336) 18.211 2.982 ( 1.448 0.906 0.407) 1.756 3.742 ( 0.294 3.227 15.314) 15.653 4.940 ( -5.149 -2.031 10.056) 11.479 5.290 ( 6.541 -6.610 10.735) 14.203 5.481 ( -7.346 4.457 -0.128) 8.593 5.736 ( 7.299 8.987 4.870) 12.560 6.362 ( -5.968 -4.125 14.845) 16.523 6.648 ( 3.192 -2.041 4.994) 6.268 14.957 ( -1.272 -5.808 18.950) 19.860 16.439 ( -0.736 1.667 -0.931) 2.046 16.862 ( 0.121 0.301 2.154) 2.178 17.429 ( -0.778 1.555 -0.184) 1.748 17.623 ( 1.294 -1.323 -3.926) 4.340 ======================= Grid point 60 (47/169) ======================= q-point: ( 0.38 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -2.226 2.703 3.460) 4.922 1.204 ( -1.709 0.134 6.808) 7.020 1.785 ( 2.451 -1.137 0.262) 2.714 2.042 ( 0.756 -1.115 -15.524) 15.583 2.218 ( 3.426 -4.099 -18.683) 19.432 3.012 ( 0.584 -0.473 1.052) 1.293 3.790 ( -1.580 1.553 14.820) 14.984 4.861 ( -0.206 1.457 9.015) 9.134 5.278 ( 5.283 -6.546 10.515) 13.465 5.443 ( -6.429 5.430 0.577) 8.435 6.054 ( 4.624 3.719 -1.119) 6.039 6.121 ( -6.124 -1.210 19.373) 20.354 6.663 ( 2.935 -2.730 7.040) 8.101 14.882 ( 1.300 -1.145 20.144) 20.219 16.438 ( -2.363 1.463 -1.307) 3.071 16.868 ( -0.104 0.118 1.871) 1.877 17.439 ( -1.017 1.153 0.361) 1.579 17.629 ( 2.266 -1.699 -4.111) 4.992 ======================= Grid point 62 (48/169) ======================= q-point: ( 0.38 -0.05 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -2.581 2.570 5.180) 6.332 1.116 ( -3.247 -1.814 7.016) 7.941 1.880 ( 5.283 0.798 -1.229) 5.483 2.099 ( 3.458 2.184 -15.587) 16.114 2.222 ( 4.053 -3.017 -18.494) 19.172 2.984 ( -1.032 -1.455 0.070) 1.785 3.741 ( -3.259 -0.282 15.523) 15.864 5.005 ( 4.936 6.203 9.456) 12.339 5.225 ( 3.370 -7.293 10.616) 13.313 5.425 ( -6.776 5.892 1.208) 9.061 5.816 ( -5.989 -7.164 3.663) 10.031 6.334 ( 3.639 6.727 14.835) 16.690 6.658 ( 2.416 -3.090 5.405) 6.678 14.962 ( 5.967 1.176 18.959) 19.911 16.414 ( -2.289 1.242 -0.459) 2.644 16.862 ( -0.356 -0.099 2.025) 2.059 17.435 ( -1.137 0.598 -0.111) 1.290 17.637 ( 1.402 -1.528 -4.357) 4.825 ======================= Grid point 64 (49/169) ======================= q-point: ( 0.38 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -1.896 0.199 7.665) 7.899 0.981 ( -4.109 2.082 10.039) 11.046 2.096 ( 5.636 -2.595 -5.762) 8.468 2.255 ( 3.946 -3.274 -18.755) 19.443 2.392 ( 1.627 0.272 -20.611) 20.677 2.923 ( -2.187 2.518 1.295) 3.578 3.657 ( -0.392 0.165 19.027) 19.032 4.984 ( 0.506 -2.630 7.033) 7.525 5.327 ( -8.857 5.873 5.481) 11.958 5.439 ( 2.524 -6.719 3.376) 7.932 5.564 ( 4.230 4.645 9.330) 11.248 6.502 ( 2.731 -5.099 12.511) 13.784 6.690 ( 0.086 2.552 4.263) 4.969 15.397 ( 14.408 -7.168 9.828) 18.856 16.392 ( -0.690 -0.490 0.370) 0.924 16.854 ( -0.029 0.131 2.671) 2.674 17.374 ( -0.712 -0.059 1.215) 1.409 17.595 ( -3.075 2.360 -4.996) 6.324 ======================= Grid point 65 (50/169) ======================= q-point: ( 0.38 -0.05 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.113 2.059 7.963) 8.226 0.971 ( -2.135 3.398 9.832) 10.619 2.107 ( 2.434 -4.808 -6.126) 8.159 2.267 ( 4.170 -3.937 -17.001) 17.942 2.371 ( -0.972 -2.462 -21.587) 21.749 2.918 ( -2.560 2.060 1.140) 3.477 3.656 ( -0.175 0.357 19.018) 19.022 5.061 ( 5.439 3.441 5.483) 8.455 5.242 ( -8.283 3.604 7.803) 11.937 5.368 ( 3.819 -6.169 5.063) 8.847 5.657 ( -2.215 1.513 6.639) 7.160 6.481 ( 4.659 -3.654 12.366) 13.711 6.703 ( -2.040 0.350 4.569) 5.016 15.404 ( 7.270 -14.224 9.698) 18.687 16.370 ( 0.328 -0.224 0.978) 1.056 16.853 ( -0.143 -0.008 2.631) 2.635 17.387 ( 0.244 1.072 0.902) 1.422 17.598 ( -2.472 3.452 -5.120) 6.651 ======================= Grid point 66 (51/169) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.868 -2.458 -10.438) 10.759 0.685 ( 0.790 -4.124 -9.733) 10.600 2.349 ( 0.045 4.149 5.322) 6.748 2.731 ( 0.236 3.428 6.624) 7.462 2.830 ( -0.783 2.636 20.570) 20.753 2.895 ( 0.458 -2.383 14.452) 14.654 3.129 ( -0.036 -1.045 -33.131) 33.147 4.917 ( 2.991 0.788 -7.628) 8.232 4.971 ( -3.008 -3.967 -6.574) 8.247 5.400 ( -1.289 5.681 -10.433) 11.950 5.465 ( 1.427 0.036 -7.397) 7.534 6.294 ( -0.136 1.941 -14.824) 14.951 6.686 ( 0.073 0.467 1.456) 1.531 15.830 ( 0.365 28.444 -5.867) 29.045 16.362 ( -0.713 -0.161 -0.985) 1.227 16.803 ( -0.044 1.045 -3.341) 3.500 17.353 ( 0.623 -0.855 -0.492) 1.167 17.514 ( -0.235 -10.088 4.921) 11.227 ======================= Grid point 68 (52/169) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 3.686 2.646 -9.401) 10.438 0.821 ( 4.938 1.440 -5.372) 7.437 2.185 ( -6.670 -3.667 3.061) 8.204 2.605 ( -4.124 -3.642 14.646) 15.645 2.772 ( -4.502 2.834 14.357) 15.311 2.939 ( 2.212 -1.009 7.124) 7.527 3.184 ( 2.642 1.565 -26.898) 27.073 4.905 ( 0.244 -6.692 -11.019) 12.894 5.049 ( 0.667 6.722 -11.981) 13.754 5.246 ( -4.339 -0.472 -8.902) 9.914 5.484 ( 2.295 -1.527 -10.448) 10.806 6.225 ( -2.272 -1.188 -10.270) 10.585 6.677 ( -0.720 0.095 0.023) 0.727 15.104 ( -20.546 -10.341 -21.776) 31.674 16.354 ( 0.096 0.187 -0.681) 0.713 16.799 ( 0.295 0.269 -2.762) 2.791 17.374 ( 1.425 -1.038 -0.410) 1.810 17.711 ( 3.342 2.825 6.414) 7.765 ======================= Grid point 69 (53/169) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 2.788 2.600 -2.087) 4.346 0.925 ( 3.478 0.936 -6.727) 7.631 1.964 ( -5.489 -3.394 1.211) 6.566 2.449 ( -3.150 -2.610 17.769) 18.234 2.755 ( -4.122 4.035 13.538) 14.715 2.948 ( 2.123 -2.348 0.932) 3.300 3.292 ( 2.746 2.354 -24.130) 24.399 4.724 ( -2.324 -6.050 -12.813) 14.358 5.173 ( -1.298 3.170 -10.865) 11.392 5.225 ( -0.260 3.417 -12.534) 12.994 5.507 ( 4.590 -3.340 -15.465) 16.474 6.170 ( -1.323 -0.260 -1.881) 2.315 6.656 ( -1.152 0.019 -2.089) 2.386 14.633 ( -8.188 -5.282 -25.257) 27.072 16.374 ( 0.730 0.585 0.330) 0.992 16.817 ( 0.466 0.392 -2.272) 2.352 17.372 ( 1.047 -1.498 -1.048) 2.107 17.781 ( -0.019 1.076 5.288) 5.397 ======================= Grid point 70 (54/169) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.094 -0.726 -0.731) 1.035 1.015 ( 1.546 -0.514 -5.753) 5.979 1.858 ( -1.142 1.017 1.196) 1.942 2.388 ( 0.086 0.215 18.248) 18.249 2.763 ( -3.743 4.498 14.530) 15.664 2.937 ( 2.070 -2.782 -2.038) 4.022 3.358 ( 0.282 -0.084 -24.097) 24.098 4.613 ( 0.275 -1.331 -11.728) 11.806 5.190 ( 0.943 -0.077 -6.626) 6.693 5.286 ( -3.323 4.833 -19.656) 20.513 5.511 ( 3.909 -5.609 -16.921) 18.250 6.155 ( -0.418 0.629 2.249) 2.373 6.641 ( -0.755 0.664 -3.073) 3.233 14.493 ( -0.787 0.689 -25.127) 25.148 16.400 ( 1.184 -0.327 1.002) 1.585 16.827 ( -0.028 -0.012 -2.057) 2.057 17.363 ( 0.961 -1.227 -1.502) 2.164 17.783 ( -1.181 0.739 4.590) 4.797 ======================= Grid point 72 (55/169) ======================= q-point: (-0.20 -0.05 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -1.740 -1.641 -2.784) 3.671 0.953 ( -1.116 -5.002 -6.190) 8.036 1.959 ( 3.169 5.584 2.150) 6.771 2.456 ( 2.856 2.822 17.892) 18.337 2.784 ( -3.437 4.550 15.634) 16.641 2.923 ( 1.992 -2.458 -2.215) 3.862 3.299 ( -1.985 -2.916 -23.519) 23.783 4.674 ( 2.827 2.819 -12.510) 13.132 5.221 ( 1.148 0.927 -9.573) 9.686 5.301 ( -2.532 2.563 -19.799) 20.124 5.419 ( 0.603 -6.751 -8.818) 11.122 6.180 ( 0.875 1.225 -2.970) 3.329 6.652 ( -0.286 1.177 -1.955) 2.300 14.628 ( 5.043 8.228 -25.175) 26.962 16.405 ( 0.982 -1.352 0.701) 1.812 16.816 ( -0.441 -0.402 -2.394) 2.467 17.360 ( 0.848 -0.993 -1.199) 1.772 17.768 ( -1.685 0.476 5.069) 5.363 ======================= Grid point 73 (56/169) ======================= q-point: (-0.20 -0.05 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -3.117 -3.115 -6.609) 7.943 0.801 ( -0.957 -6.068 -8.022) 10.104 2.181 ( 3.635 6.864 3.585) 8.555 2.602 ( 3.234 3.972 14.946) 15.799 2.807 ( -3.103 4.037 16.893) 17.644 2.917 ( 1.701 -2.028 3.031) 4.024 3.189 ( -1.562 -2.968 -25.794) 26.011 4.808 ( 2.806 3.315 -11.319) 12.124 5.171 ( -2.946 -6.876 -10.708) 13.062 5.299 ( -0.990 4.894 -16.224) 16.975 5.393 ( 3.065 0.465 -3.642) 4.783 6.238 ( 1.282 1.719 -10.886) 11.095 6.670 ( -0.154 0.968 0.190) 0.999 15.097 ( 10.180 20.645 -21.711) 31.642 16.388 ( 0.133 -1.263 -0.171) 1.282 16.799 ( -0.259 -0.247 -2.851) 2.874 17.355 ( 0.755 -0.962 -0.759) 1.440 17.705 ( -2.709 -2.800 6.255) 7.369 ======================= Grid point 74 (57/169) ======================= q-point: ( 0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 2.886 5.678 7.453) 9.804 0.683 ( -2.205 8.710 4.881) 10.225 2.282 ( 0.135 -7.794 -0.356) 7.803 2.306 ( 0.067 0.715 44.811) 44.816 2.732 ( 0.249 -0.299 -0.195) 0.435 3.234 ( 1.594 -3.796 -19.979) 20.398 3.280 ( -1.429 -1.326 -21.458) 21.546 4.611 ( -3.616 -6.352 18.458) 19.852 4.841 ( 5.356 -1.297 15.054) 16.031 4.943 ( -2.115 -2.797 18.900) 19.223 5.380 ( 0.445 3.025 3.418) 4.586 6.098 ( -0.027 0.339 2.977) 2.996 6.684 ( -0.203 -1.598 -0.547) 1.701 14.685 ( -0.249 -29.956 35.860) 46.726 16.360 ( 1.734 1.042 0.421) 2.067 16.746 ( -0.045 0.632 2.190) 2.279 17.379 ( -1.145 1.920 -0.017) 2.236 17.799 ( -0.308 2.914 -6.895) 7.492 ======================= Grid point 75 (58/169) ======================= q-point: ( 0.23 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 2.860 4.127 4.414) 6.685 0.857 ( 0.759 7.952 2.798) 8.464 2.060 ( -2.023 -8.839 -1.649) 9.217 2.356 ( 0.195 2.461 42.621) 42.692 2.745 ( 1.177 -0.040 -4.118) 4.283 3.117 ( -3.123 -4.160 -10.959) 12.131 3.255 ( 1.782 -1.845 -21.325) 21.478 4.448 ( -2.635 -2.076 17.698) 18.013 4.779 ( 1.043 -5.234 21.018) 21.685 4.991 ( 0.785 2.345 16.771) 16.952 5.434 ( -3.444 5.241 0.252) 6.276 6.121 ( 1.832 -0.026 1.024) 2.099 6.636 ( -0.224 -2.249 0.169) 2.267 14.187 ( -3.714 -11.601 30.352) 32.705 16.423 ( 0.545 1.954 -0.296) 2.050 16.765 ( 0.224 0.855 1.849) 2.049 17.385 ( -2.446 2.526 0.087) 3.518 17.824 ( 1.566 -1.622 -4.516) 5.047 ======================= Grid point 76 (59/169) ======================= q-point: ( 0.23 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 0.630 3.127 3.627) 4.830 0.994 ( -0.487 3.244 0.755) 3.366 1.867 ( 0.096 -5.978 -0.911) 6.048 2.403 ( -0.552 1.905 38.920) 38.970 2.766 ( 0.393 0.128 -16.026) 16.031 2.985 ( -1.276 -2.754 5.852) 6.592 3.262 ( 1.990 -1.344 -21.645) 21.778 4.388 ( -1.489 0.268 13.928) 14.010 4.728 ( 2.750 -3.363 22.543) 22.958 5.018 ( -0.861 0.650 16.886) 16.920 5.460 ( -5.057 5.520 1.407) 7.617 6.164 ( 1.782 -0.110 -0.946) 2.021 6.589 ( 0.581 -2.123 1.015) 2.424 13.992 ( -0.727 -3.242 25.700) 25.914 16.451 ( -1.587 1.503 -0.847) 2.344 16.788 ( 0.236 0.648 1.539) 1.686 17.383 ( -2.613 2.454 0.341) 3.601 17.822 ( 2.419 -2.040 -3.523) 4.735 ======================= Grid point 77 (60/169) ======================= q-point: ( 0.23 -0.06 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -4.625 1.437 4.118) 6.357 0.952 ( -2.039 -1.967 -0.074) 2.834 1.854 ( 5.529 -0.675 -0.087) 5.571 2.404 ( -1.900 0.683 38.508) 38.561 2.764 ( -0.407 -0.431 -16.580) 16.590 2.963 ( 2.199 0.124 6.099) 6.485 3.278 ( 1.843 -1.182 -21.520) 21.632 4.405 ( 0.772 2.309 15.433) 15.624 4.734 ( 3.257 -2.523 20.708) 21.114 4.999 ( -1.419 0.057 16.706) 16.766 5.452 ( -5.702 4.591 2.583) 7.763 6.170 ( 0.139 -1.396 -1.275) 1.895 6.589 ( 2.253 -0.587 1.085) 2.569 13.993 ( 3.311 0.799 25.771) 25.995 16.421 ( -2.667 0.262 -0.665) 2.762 16.792 ( -0.564 -0.063 1.452) 1.559 17.389 ( -1.879 2.742 0.337) 3.341 17.841 ( 2.500 -1.440 -3.743) 4.726 ======================= Grid point 78 (61/169) ======================= q-point: ( 0.23 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -7.033 -2.614 5.766) 9.463 0.876 ( -5.279 -0.825 1.474) 5.543 2.043 ( 9.173 2.363 -0.450) 9.483 2.359 ( -2.559 -0.184 42.203) 42.281 2.736 ( -0.078 -1.030 -3.963) 4.095 3.080 ( 4.472 3.104 -11.601) 12.815 3.285 ( 1.616 -1.644 -21.309) 21.433 4.510 ( 3.679 2.355 21.445) 21.886 4.750 ( 2.637 -1.467 15.529) 15.820 4.967 ( -1.303 -0.172 17.021) 17.071 5.421 ( -5.131 3.526 3.139) 6.972 6.127 ( -0.285 -1.875 0.192) 1.906 6.641 ( 2.411 0.163 0.228) 2.428 14.191 ( 11.683 3.673 30.524) 32.889 16.370 ( -2.145 0.359 0.053) 2.175 16.769 ( -0.954 -0.314 1.763) 2.029 17.408 ( -1.809 2.084 -0.138) 2.763 17.847 ( 1.102 -1.997 -4.827) 5.338 ======================= Grid point 80 (62/169) ======================= q-point: ( 0.23 -0.06 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -5.042 1.714 9.782) 11.138 0.586 ( -4.452 7.112 6.052) 10.346 2.279 ( -0.857 0.897 45.291) 45.308 2.391 ( 5.126 -5.259 0.034) 7.344 2.740 ( -0.237 0.019 0.813) 0.847 3.257 ( 2.108 -2.853 -20.771) 21.072 3.311 ( 0.202 0.415 -23.171) 23.176 4.686 ( 6.898 -2.000 13.373) 15.180 4.819 ( -4.306 -1.040 12.767) 13.514 5.063 ( 7.026 -6.017 21.485) 23.392 5.316 ( 0.026 -0.638 4.352) 4.398 6.099 ( -1.144 1.129 4.227) 4.523 6.703 ( 0.787 -0.599 -0.815) 1.282 15.143 ( 30.620 -30.122 33.314) 54.357 16.350 ( -1.385 -0.678 0.509) 1.625 16.741 ( -0.185 0.192 2.543) 2.557 17.339 ( 0.616 0.881 0.370) 1.137 17.750 ( -6.141 6.210 -8.602) 12.258 ======================= Grid point 81 (63/169) ======================= q-point: (-0.35 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 1.131 -2.005 -10.342) 10.595 1.135 ( -1.327 -2.728 -10.023) 10.472 1.879 ( -1.220 4.438 16.693) 17.316 1.954 ( 2.181 2.472 17.101) 17.416 2.130 ( -0.774 0.697 6.830) 6.909 2.912 ( -0.163 -1.195 -1.492) 1.918 3.930 ( -0.071 1.654 -9.485) 9.628 5.171 ( 4.638 -4.393 -2.810) 6.979 5.253 ( -4.517 -7.340 -1.253) 8.709 5.594 ( -6.017 6.381 -5.736) 10.480 5.649 ( 6.217 3.902 -3.505) 8.134 6.630 ( -0.343 -0.783 1.291) 1.548 6.861 ( 0.192 0.472 -10.914) 10.926 15.545 ( 0.143 9.208 1.137) 9.279 16.408 ( -0.403 0.264 -1.244) 1.334 16.895 ( -0.054 0.077 -1.620) 1.623 17.394 ( 0.280 -0.539 -0.725) 0.946 17.502 ( 0.020 -3.167 2.038) 3.767 ======================= Grid point 82 (64/169) ======================= q-point: (-0.35 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.126 -0.399 -10.298) 10.307 1.117 ( 2.463 -2.084 -10.640) 11.118 1.929 ( -2.132 3.521 17.805) 18.275 1.999 ( -2.117 -0.456 17.757) 17.889 2.116 ( -0.281 1.339 7.645) 7.766 2.908 ( 1.719 -1.591 -1.970) 3.060 3.956 ( -1.366 1.438 -10.379) 10.566 5.066 ( -0.648 -0.911 -1.630) 1.976 5.216 ( 7.181 -5.748 -1.777) 9.368 5.611 ( -5.246 6.467 -4.770) 9.596 5.761 ( -0.273 -1.085 -6.148) 6.249 6.600 ( -0.676 0.913 1.715) 2.058 6.874 ( 0.569 -0.685 -9.042) 9.086 15.660 ( -6.455 6.329 5.696) 10.685 16.410 ( -0.481 0.795 -1.659) 1.901 16.897 ( -0.078 0.122 -1.444) 1.451 17.395 ( 0.395 -0.737 -1.729) 1.921 17.454 ( 2.687 -2.568 1.667) 4.074 ======================= Grid point 84 (65/169) ======================= q-point: (-0.35 -0.07 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 1.651 -2.762 -9.931) 10.440 1.219 ( 2.206 2.440 -8.743) 9.341 1.779 ( -2.986 -0.088 15.594) 15.878 1.931 ( -3.429 1.472 15.301) 15.749 2.041 ( -1.779 -4.058 3.243) 5.491 2.977 ( 1.068 3.557 -1.017) 3.851 3.915 ( 0.499 0.121 -7.643) 7.660 5.239 ( 4.728 -7.218 -3.567) 9.337 5.300 ( -5.609 -4.972 -1.691) 7.684 5.453 ( 2.160 8.013 -5.965) 10.220 5.741 ( 0.746 6.521 0.020) 6.563 6.557 ( -1.092 -5.885 -2.512) 6.491 6.882 ( -0.760 2.449 -11.004) 11.298 15.344 ( -5.925 -2.504 -6.094) 8.861 16.388 ( 0.300 -1.195 -0.662) 1.399 16.895 ( 0.040 0.055 -1.574) 1.576 17.423 ( 0.633 0.924 -0.793) 1.372 17.560 ( 1.010 0.894 3.460) 3.713 ======================= Grid point 85 (66/169) ======================= q-point: (-0.35 -0.07 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 1.286 -2.744 -9.607) 10.074 1.305 ( 1.429 1.693 -6.146) 6.533 1.756 ( -1.157 1.745 11.259) 11.452 1.851 ( -4.255 -0.857 8.475) 9.522 1.960 ( 0.346 -1.016 8.305) 8.374 3.066 ( -0.909 3.531 -1.716) 4.030 3.945 ( 1.540 -0.141 -5.951) 6.149 5.039 ( -2.966 -4.079 -6.262) 8.040 5.269 ( 5.472 -5.045 1.891) 7.680 5.589 ( -4.745 7.719 -7.389) 11.691 5.953 ( 3.891 5.462 3.646) 7.633 6.374 ( -0.713 -7.404 -6.828) 10.097 6.908 ( -1.447 1.987 -10.751) 11.028 15.216 ( -1.607 -1.591 -10.317) 10.562 16.379 ( 1.182 -1.091 0.492) 1.682 16.898 ( 0.045 0.090 -1.311) 1.315 17.449 ( 0.350 0.311 -2.002) 2.056 17.581 ( -0.913 1.098 4.290) 4.521 ======================= Grid point 86 (67/169) ======================= q-point: (-0.35 -0.07 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 2.250 -1.413 -9.246) 9.620 1.330 ( -0.427 -0.951 -6.240) 6.326 1.760 ( -2.417 1.824 7.284) 7.888 1.803 ( 0.249 1.523 12.128) 12.225 1.993 ( 1.848 1.496 8.739) 9.057 3.067 ( -3.513 1.039 -1.674) 4.028 3.944 ( 0.090 -1.520 -5.920) 6.112 5.016 ( 2.972 1.272 -7.037) 7.744 5.291 ( 6.181 -3.982 2.563) 7.787 5.615 ( -6.786 6.706 -6.821) 11.729 5.914 ( -6.449 -6.172 2.058) 9.160 6.390 ( 7.519 1.169 -5.698) 9.507 6.905 ( -2.150 1.347 -10.937) 11.228 15.213 ( 1.458 1.502 -10.417) 10.625 16.390 ( 1.600 -0.804 1.009) 2.056 16.899 ( -0.040 0.012 -1.296) 1.297 17.445 ( -0.532 -0.520 -2.121) 2.247 17.577 ( -1.284 0.772 3.997) 4.268 ======================= Grid point 87 (68/169) ======================= q-point: (-0.35 -0.07 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 2.340 -1.263 -9.251) 9.625 1.249 ( -2.392 -3.058 -9.153) 9.943 1.797 ( -0.414 4.089 14.001) 14.592 1.863 ( 1.190 2.353 13.901) 14.149 2.081 ( 2.132 1.943 6.452) 7.068 2.982 ( -3.639 -0.937 -0.908) 3.866 3.915 ( -0.121 -0.395 -7.672) 7.683 5.125 ( 5.057 -1.261 -5.983) 7.934 5.410 ( 7.710 1.793 0.877) 7.964 5.579 ( -7.918 -6.937 0.937) 10.568 5.605 ( -6.764 4.359 -7.661) 11.111 6.572 ( 5.617 0.987 -1.480) 5.892 6.876 ( -2.494 0.802 -11.611) 11.903 15.339 ( 2.583 5.920 -6.317) 9.034 16.406 ( 0.902 -0.399 0.198) 1.006 16.897 ( -0.099 -0.039 -1.530) 1.533 17.414 ( -0.817 -0.648 -1.145) 1.549 17.555 ( -0.758 -0.899 3.158) 3.370 ======================= Grid point 88 (69/169) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 9.307 9.623 0.000) 13.388 0.241 ( -0.030 11.050 0.000) 11.050 0.319 ( -6.078 14.316 0.000) 15.553 2.519 ( 0.122 -6.311 -0.000) 6.313 2.707 ( -0.019 0.253 0.000) 0.253 3.578 ( 0.065 -1.770 -0.000) 1.771 4.033 ( -1.104 -0.019 0.000) 1.104 4.070 ( 0.892 0.440 -0.000) 0.995 4.264 ( -0.386 -2.359 -0.000) 2.391 4.317 ( 0.341 2.382 0.000) 2.406 5.241 ( 1.351 2.630 0.000) 2.957 6.126 ( -0.307 -0.221 0.000) 0.378 6.729 ( -0.230 -1.077 -0.000) 1.101 13.398 ( -0.000 -0.045 -0.000) 0.045 16.335 ( 1.313 0.428 -0.000) 1.381 16.686 ( -0.009 0.526 0.000) 0.527 17.342 ( -1.126 1.252 0.000) 1.684 18.012 ( -0.274 -1.052 -0.000) 1.087 ======================= Grid point 89 (70/169) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.085 10.539 0.000) 10.539 0.511 ( 3.758 8.531 0.000) 9.322 0.621 ( 8.116 7.766 -0.000) 11.233 2.302 ( -4.010 -8.548 -0.000) 9.442 2.717 ( 0.048 0.641 0.000) 0.642 3.515 ( -1.909 -2.004 -0.000) 2.768 3.968 ( -2.431 -1.383 0.000) 2.797 4.123 ( 1.935 0.601 -0.000) 2.026 4.206 ( 2.118 -4.556 -0.000) 5.024 4.372 ( -1.382 3.578 0.000) 3.836 5.318 ( -1.961 4.590 0.000) 4.991 6.137 ( 1.699 -0.234 -0.000) 1.715 6.686 ( -0.584 -2.060 -0.000) 2.142 13.397 ( -0.015 -0.056 -0.000) 0.058 16.383 ( 0.323 2.078 0.000) 2.103 16.706 ( 0.363 0.885 0.000) 0.957 17.336 ( -1.477 1.289 0.000) 1.961 17.988 ( 1.050 -2.380 -0.000) 2.602 ======================= Grid point 90 (71/169) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.900 5.165 0.000) 5.243 0.729 ( 2.298 5.192 0.000) 5.678 0.893 ( 4.380 5.048 0.000) 6.684 2.043 ( -3.504 -6.772 -0.000) 7.625 2.736 ( -0.032 1.131 0.000) 1.131 3.425 ( -2.646 -1.377 0.000) 2.982 3.890 ( -1.814 -1.172 0.000) 2.160 4.163 ( 1.350 -0.252 -0.000) 1.374 4.170 ( 4.309 -5.104 -0.000) 6.680 4.405 ( -2.666 3.476 0.000) 4.381 5.350 ( -3.289 3.835 0.000) 5.052 6.179 ( 1.866 0.280 -0.000) 1.886 6.623 ( -0.705 -2.174 -0.000) 2.285 13.396 ( 0.004 -0.030 -0.000) 0.031 16.429 ( -0.672 2.159 0.000) 2.262 16.737 ( 0.677 0.932 0.000) 1.152 17.330 ( -1.769 1.304 0.000) 2.197 17.954 ( 1.182 -2.588 -0.000) 2.845 ======================= Grid point 91 (72/169) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -1.839 2.491 0.000) 3.096 0.813 ( -1.216 1.328 0.000) 1.800 0.995 ( -0.120 -0.515 -0.000) 0.529 1.911 ( 1.749 -2.824 -0.000) 3.322 2.754 ( -0.818 1.104 0.000) 1.374 3.369 ( -0.631 -0.010 0.000) 0.631 3.861 ( -0.363 0.950 0.000) 1.017 4.172 ( 5.235 -4.351 -0.000) 6.807 4.172 ( 0.819 -0.987 -0.000) 1.282 4.407 ( -3.454 2.906 0.000) 4.514 5.348 ( -3.369 2.635 0.000) 4.277 6.210 ( 0.486 -0.175 -0.000) 0.517 6.586 ( 0.777 -0.792 -0.000) 1.110 13.395 ( 0.016 -0.016 -0.000) 0.022 16.434 ( -1.422 0.265 0.000) 1.446 16.761 ( -0.054 0.236 0.000) 0.242 17.324 ( -1.609 1.936 0.000) 2.518 17.945 ( 1.699 -0.975 -0.000) 1.958 ======================= Grid point 93 (73/169) ======================= q-point: ( 0.07 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -7.150 -3.372 0.000) 7.905 0.732 ( -5.288 -2.138 0.000) 5.704 0.906 ( -3.462 -2.690 0.000) 4.384 2.011 ( 7.762 2.099 -0.000) 8.041 2.744 ( -1.425 0.353 0.000) 1.468 3.406 ( 2.054 1.763 -0.000) 2.707 3.912 ( 0.717 3.010 0.000) 3.094 4.156 ( 0.387 -1.840 -0.000) 1.880 4.200 ( 5.069 -3.579 -0.000) 6.205 4.385 ( -3.805 2.479 0.000) 4.542 5.319 ( -3.396 1.542 0.000) 3.730 6.189 ( -0.597 -1.279 -0.000) 1.412 6.625 ( 2.268 0.863 -0.000) 2.426 13.396 ( 0.030 -0.004 -0.000) 0.030 16.386 ( -1.388 -1.448 -0.000) 2.006 16.742 ( -1.112 -0.493 0.000) 1.216 17.348 ( -1.234 2.782 0.000) 3.044 17.977 ( 1.877 -0.111 -0.000) 1.880 ======================= Grid point 94 (74/169) ======================= q-point: ( 0.07 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -9.117 -4.792 0.000) 10.299 0.513 ( -8.661 -3.755 0.000) 9.440 0.701 ( -9.322 -4.603 0.000) 10.396 2.283 ( 9.720 4.086 -0.000) 10.544 2.720 ( -0.890 -0.072 0.000) 0.892 3.505 ( 2.700 1.929 -0.000) 3.318 3.996 ( 0.283 3.235 0.000) 3.247 4.109 ( -0.074 -2.678 -0.000) 2.679 4.230 ( 4.097 -2.726 -0.000) 4.920 4.354 ( -3.549 1.994 0.000) 4.071 5.274 ( -3.356 1.243 0.000) 3.579 6.148 ( -0.221 -1.460 -0.000) 1.477 6.692 ( 1.961 0.698 -0.000) 2.082 13.397 ( 0.055 0.015 -0.000) 0.057 16.336 ( -0.580 -0.814 -0.000) 0.999 16.708 ( -1.022 -0.395 0.000) 1.096 17.369 ( -1.961 1.979 0.000) 2.786 18.004 ( 1.584 -0.990 -0.000) 1.868 ======================= Grid point 96 (75/169) ======================= q-point: ( 0.49 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -2.739 2.234 8.864) 9.542 1.243 ( 3.402 2.104 8.289) 9.204 1.711 ( -0.140 -3.007 -13.386) 13.721 1.829 ( -0.861 -3.228 -13.625) 14.028 2.035 ( 0.620 -3.455 -1.148) 3.694 2.955 ( 0.018 0.766 -0.393) 0.861 3.944 ( -0.039 2.404 6.218) 6.667 5.230 ( -4.916 -4.016 6.151) 8.839 5.303 ( 5.090 -6.535 6.314) 10.415 5.570 ( 4.909 7.306 -1.044) 8.864 5.647 ( -5.320 5.705 -2.212) 8.109 6.619 ( 0.473 -1.615 0.766) 1.849 6.802 ( -0.302 -2.448 15.377) 15.574 15.264 ( -0.118 -3.295 10.951) 11.437 16.428 ( 0.458 1.298 -0.496) 1.463 16.897 ( 0.042 0.117 1.460) 1.465 17.423 ( -0.213 0.725 -0.765) 1.076 17.550 ( -0.151 -0.910 -2.515) 2.679 ======================= Grid point 97 (76/169) ======================= q-point: (-0.51 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -3.152 2.783 8.426) 9.417 1.331 ( 1.102 0.459 5.222) 5.356 1.676 ( 1.757 -1.247 -9.588) 9.827 1.763 ( 0.036 -2.244 -10.910) 11.138 1.956 ( 0.432 -3.499 -1.151) 3.708 2.988 ( 1.682 -0.321 -0.677) 1.842 4.001 ( -0.747 2.980 5.168) 6.013 5.041 ( -3.311 -2.585 5.674) 7.060 5.298 ( 7.085 -7.088 5.570) 11.466 5.586 ( -8.083 7.267 -2.089) 11.068 5.900 ( 5.775 4.923 -2.736) 8.067 6.501 ( -5.007 -1.686 5.414) 7.565 6.792 ( 3.625 -3.114 13.720) 14.529 15.213 ( -0.628 -0.550 14.517) 14.541 16.451 ( -1.351 1.631 -1.610) 2.660 16.900 ( -0.027 0.112 1.203) 1.208 17.445 ( 0.598 0.597 -0.505) 0.984 17.523 ( 0.798 -1.930 -2.785) 3.481 ======================= Grid point 98 (77/169) ======================= q-point: (-0.51 -0.08 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -2.189 3.833 8.374) 9.466 1.304 ( -1.744 -1.776 5.641) 6.166 1.687 ( 1.335 -1.702 -9.898) 10.132 1.766 ( 3.265 -0.335 -11.960) 12.402 1.950 ( 2.789 -0.191 0.044) 2.796 2.989 ( 0.333 -1.672 -0.671) 1.832 4.003 ( -2.923 0.748 5.236) 6.043 5.048 ( 3.311 3.451 4.797) 6.773 5.289 ( 6.175 -7.190 6.303) 11.382 5.578 ( -7.843 7.795 -1.446) 11.152 5.913 ( -3.915 -5.634 -3.658) 7.775 6.495 ( 1.327 5.045 5.920) 7.891 6.795 ( 3.266 -3.569 13.513) 14.352 15.215 ( 0.651 0.621 14.477) 14.505 16.444 ( -2.035 1.369 -1.329) 2.790 16.899 ( -0.149 0.035 1.185) 1.195 17.448 ( -0.428 -0.593 -0.395) 0.831 17.525 ( 2.084 -0.821 -3.106) 3.830 ======================= Grid point 101 (78/169) ======================= q-point: ( 0.49 -0.08 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.594 -0.301 9.568) 9.591 1.229 ( -3.040 2.192 9.386) 10.107 1.827 ( 0.907 -2.261 -16.454) 16.633 1.939 ( 4.523 0.544 -11.438) 12.312 2.037 ( 0.630 -3.934 -8.798) 9.658 3.018 ( -3.223 2.951 1.513) 4.624 3.916 ( 0.212 -0.299 8.505) 8.513 5.065 ( 1.748 0.818 3.251) 3.780 5.333 ( 5.077 -7.254 1.724) 9.021 5.544 ( -9.438 6.640 2.692) 11.850 5.793 ( 0.392 2.795 5.272) 5.980 6.497 ( 3.585 -4.263 1.612) 5.799 6.915 ( -0.872 1.089 9.817) 9.916 15.383 ( 5.768 -5.543 3.884) 8.893 16.380 ( 0.314 -1.039 0.444) 1.172 16.897 ( -0.111 0.011 1.477) 1.481 17.424 ( -0.503 0.879 2.560) 2.753 17.554 ( -1.663 1.855 -4.178) 4.864 ======================= Grid point 103 (79/169) ======================= q-point: (-0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -0.000 -0.000 -11.034) 11.034 0.424 ( -0.000 -0.000 -11.034) 11.034 2.259 ( -0.000 -0.000 -47.514) 47.514 2.514 ( 0.000 0.000 1.526) 1.526 2.741 ( -0.000 -0.000 -1.748) 1.748 3.307 ( 0.000 0.000 22.977) 22.977 3.307 ( 0.000 0.000 22.977) 22.977 4.770 ( -0.000 -0.000 -10.300) 10.300 4.770 ( -0.000 -0.000 -10.300) 10.300 5.326 ( -0.000 -0.000 -6.086) 6.086 5.326 ( -0.000 -0.000 -6.086) 6.086 6.061 ( -0.000 -0.000 -10.548) 10.548 6.719 ( 0.000 0.000 1.122) 1.122 16.337 ( 0.000 0.000 6.162) 6.162 16.344 ( -0.000 -0.000 -0.709) 0.709 16.779 ( -0.000 -0.000 -3.162) 3.162 17.334 ( -0.000 -0.000 -0.360) 0.360 17.334 ( -0.000 -0.000 -0.360) 0.360 ======================= Grid point 105 (80/169) ======================= q-point: (-0.08 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 3.471 6.129 -6.860) 9.832 0.812 ( 5.236 3.453 -1.547) 6.460 2.128 ( -6.308 -5.718 2.142) 8.779 2.334 ( 1.277 1.258 -44.537) 44.573 2.756 ( 0.326 0.759 3.554) 3.649 3.110 ( -4.357 -3.118 10.599) 11.876 3.311 ( 0.349 -0.602 23.644) 23.654 4.478 ( -2.231 -5.316 -18.007) 18.907 4.834 ( -2.066 0.443 -21.886) 21.988 4.971 ( 0.413 0.580 -16.310) 16.325 5.312 ( 0.019 0.492 -1.811) 1.877 6.146 ( 1.135 1.059 -0.434) 1.612 6.663 ( -0.992 -1.276 -0.072) 1.618 14.291 ( -11.061 -11.268 -32.313) 35.964 16.376 ( -0.486 2.003 0.055) 2.062 16.761 ( 0.686 0.561 -2.041) 2.225 17.339 ( 0.492 -0.860 -0.575) 1.146 17.873 ( 1.232 0.390 5.533) 5.682 ======================= Grid point 106 (81/169) ======================= q-point: (-0.08 -0.08 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 1.514 1.274 -5.253) 5.613 0.959 ( 2.044 2.525 0.506) 3.288 1.929 ( -2.907 -2.471 1.578) 4.129 2.379 ( 0.667 0.660 -41.247) 41.258 2.767 ( -0.223 -0.056 16.901) 16.902 2.998 ( -1.472 -0.824 -8.281) 8.452 3.303 ( 0.106 -0.401 24.240) 24.244 4.375 ( -0.820 -1.578 -14.004) 14.116 4.806 ( -0.273 -0.391 -25.789) 25.794 4.990 ( -0.170 0.566 -14.562) 14.574 5.330 ( 0.258 0.455 -1.716) 1.794 6.187 ( 0.675 0.552 1.014) 1.338 6.618 ( -0.671 -0.733 -0.968) 1.387 14.022 ( -2.572 -2.631 -26.567) 26.821 16.404 ( -0.124 0.968 0.671) 1.184 16.786 ( 0.473 0.369 -1.660) 1.765 17.327 ( -0.051 -0.446 -0.970) 1.069 17.879 ( 0.142 -0.416 4.047) 4.071 ======================= Grid point 110 (82/169) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.381 4.296 7.201) 8.393 0.926 ( 0.234 5.687 4.451) 7.225 2.056 ( -0.210 -8.232 -1.433) 8.359 2.568 ( -0.434 -3.918 -14.797) 15.313 2.627 ( 1.457 -5.576 -15.142) 16.202 2.980 ( -0.613 1.564 -6.589) 6.799 3.240 ( 0.340 3.642 26.395) 26.647 4.861 ( -5.491 -1.832 15.237) 16.299 5.046 ( 5.567 -5.518 13.727) 15.807 5.275 ( 2.328 5.211 12.156) 13.429 5.513 ( -3.075 3.332 3.160) 5.526 6.200 ( 0.577 -2.111 10.270) 10.501 6.641 ( -0.259 -1.873 0.041) 1.891 14.786 ( -0.233 -15.463 24.795) 29.222 16.397 ( 1.428 1.780 0.173) 2.288 16.805 ( -0.048 0.601 2.409) 2.484 17.417 ( -0.589 1.951 -0.423) 2.082 17.714 ( -0.540 0.133 -5.136) 5.166 ======================= Grid point 111 (83/169) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.328 3.236 4.145) 5.269 1.051 ( 0.232 4.681 3.777) 6.019 1.866 ( -0.984 -7.174 -0.227) 7.245 2.446 ( -2.128 -3.091 -18.351) 18.731 2.587 ( 4.071 -5.064 -14.312) 15.718 2.997 ( -0.837 1.637 -3.396) 3.862 3.334 ( 0.897 3.188 26.333) 26.541 4.715 ( -4.313 -1.370 13.302) 14.051 5.029 ( 5.420 -6.022 16.377) 18.272 5.378 ( -2.963 3.135 14.556) 15.182 5.595 ( -0.513 7.953 4.441) 9.124 6.153 ( -0.312 -2.237 4.941) 5.433 6.598 ( 0.914 -2.627 1.402) 3.115 14.523 ( -1.207 -6.998 25.346) 26.322 16.457 ( -0.411 2.214 -0.859) 2.410 16.820 ( 0.093 0.645 2.078) 2.178 17.435 ( -1.930 2.272 -0.442) 3.013 17.701 ( 1.640 -2.078 -3.986) 4.785 ======================= Grid point 112 (84/169) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.971 2.277 1.216) 2.758 1.090 ( -3.143 1.041 4.672) 5.726 1.768 ( 3.217 -2.912 1.006) 4.454 2.379 ( 0.088 -0.559 -19.115) 19.124 2.573 ( 4.128 -4.481 -14.622) 15.841 3.013 ( -0.932 1.451 -2.735) 3.233 3.381 ( -1.077 0.777 27.321) 27.353 4.659 ( -0.372 1.737 11.870) 12.002 5.018 ( 5.140 -5.968 16.458) 18.246 5.358 ( -4.791 3.527 11.486) 12.935 5.705 ( -3.802 4.918 14.453) 15.733 6.118 ( 1.030 -1.137 -2.412) 2.859 6.577 ( 2.315 -2.301 2.721) 4.249 14.438 ( 1.753 -1.635 25.155) 25.269 16.463 ( -2.715 1.564 -1.236) 3.368 16.831 ( -0.180 0.302 1.808) 1.842 17.436 ( -1.980 1.992 -0.032) 2.809 17.707 ( 2.867 -1.979 -3.895) 5.226 ======================= Grid point 114 (85/169) ======================= q-point: ( 0.34 -0.09 -0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -4.200 -1.140 3.967) 5.889 1.011 ( -3.923 0.915 3.573) 5.385 1.872 ( 7.182 0.877 1.041) 7.310 2.435 ( 3.113 2.410 -18.036) 18.460 2.574 ( 4.291 -3.734 -14.852) 15.904 3.012 ( -1.227 0.493 -4.426) 4.619 3.325 ( -3.390 -0.747 27.142) 27.363 4.778 ( 3.917 4.924 14.249) 15.577 4.980 ( 3.604 -6.256 14.567) 16.258 5.327 ( -5.233 3.414 11.601) 13.176 5.646 ( -5.444 -0.007 9.546) 10.989 6.145 ( 1.692 0.462 3.431) 3.853 6.601 ( 2.884 -0.972 1.634) 3.454 14.527 ( 7.139 1.132 25.428) 26.435 16.424 ( -3.079 1.091 -0.549) 3.312 16.823 ( -0.660 -0.134 1.947) 2.061 17.440 ( -1.615 1.676 -0.353) 2.354 17.722 ( 2.148 -1.944 -4.382) 5.253 ======================= Grid point 118 (86/169) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.040 -1.636 -10.683) 10.808 0.880 ( -0.088 -2.512 -10.375) 10.676 2.226 ( 0.025 3.365 7.767) 8.464 2.384 ( 0.830 2.724 21.149) 21.340 2.408 ( -0.818 0.923 20.845) 20.882 2.847 ( -0.065 -1.701 -1.741) 2.434 3.668 ( -0.015 0.911 -21.366) 21.386 5.032 ( 3.096 -1.556 -4.455) 5.644 5.068 ( -3.073 -4.669 -3.704) 6.705 5.574 ( -2.813 4.072 -7.900) 9.322 5.605 ( 2.901 1.303 -6.767) 7.477 6.610 ( -0.615 1.724 -16.131) 16.234 6.654 ( 0.556 -0.150 1.760) 1.852 15.849 ( 0.163 15.270 2.990) 15.561 16.386 ( -0.317 0.140 -1.452) 1.492 16.861 ( -0.036 0.778 -2.544) 2.661 17.366 ( 0.385 -0.593 -0.814) 1.078 17.447 ( -0.199 -6.297 2.181) 6.667 ======================= Grid point 121 (87/169) ======================= q-point: (-0.24 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.989 -0.819 -3.738) 3.952 1.095 ( 2.867 2.598 -9.466) 10.226 1.938 ( -4.139 -3.439 1.736) 5.654 2.116 ( -2.700 -2.168 16.024) 16.394 2.343 ( -2.253 1.295 22.291) 22.442 3.012 ( 0.961 2.504 -3.391) 4.324 3.699 ( 2.007 1.058 -16.097) 16.256 4.938 ( -1.832 -6.450 -9.449) 11.586 5.233 ( -0.156 -2.014 -0.031) 2.020 5.469 ( -0.704 8.128 -10.638) 13.406 5.793 ( 6.795 2.533 -8.881) 11.466 6.277 ( -4.747 -5.709 -9.075) 11.725 6.736 ( -0.445 1.196 -7.093) 7.207 15.043 ( -6.749 -4.627 -16.770) 18.660 16.368 ( 0.352 -0.039 0.223) 0.418 16.861 ( 0.182 0.295 -2.209) 2.236 17.399 ( 0.853 -0.580 -1.727) 2.011 17.678 ( 0.521 1.290 5.210) 5.393 ======================= Grid point 122 (88/169) ======================= q-point: (-0.24 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.706 -0.802 -1.973) 2.244 1.170 ( 0.812 -0.179 -8.988) 9.026 1.837 ( -1.008 0.244 0.999) 1.440 2.068 ( -0.114 0.426 14.751) 14.758 2.337 ( -1.269 1.687 22.690) 22.788 3.051 ( -0.836 0.853 -5.078) 5.216 3.743 ( 0.570 -0.552 -14.719) 14.741 4.820 ( 0.333 -1.364 -9.549) 9.651 5.225 ( 2.787 -1.894 0.663) 3.434 5.557 ( -3.960 5.413 -10.615) 12.556 5.954 ( 1.055 -5.633 -21.571) 22.319 6.102 ( 1.201 2.005 2.995) 3.799 6.741 ( -0.949 0.798 -7.962) 8.058 14.921 ( -0.560 0.438 -18.454) 18.467 16.380 ( 1.041 -0.402 1.017) 1.510 16.867 ( -0.034 0.063 -2.003) 2.005 17.399 ( 0.480 -0.703 -2.248) 2.404 17.691 ( -0.948 0.647 4.783) 4.919 ======================= Grid point 124 (89/169) ======================= q-point: (-0.24 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.636 -0.838 -3.839) 3.980 1.113 ( -1.722 -3.568 -9.366) 10.169 1.915 ( 2.440 4.855 2.650) 6.045 2.123 ( 2.227 2.374 16.232) 16.555 2.359 ( -0.383 1.884 21.882) 21.966 3.015 ( -2.388 -0.880 -3.702) 4.492 3.700 ( -1.008 -2.021 -15.978) 16.137 4.887 ( 3.122 2.376 -9.532) 10.308 5.279 ( 5.168 -0.366 0.116) 5.182 5.552 ( -4.330 2.134 -10.016) 11.119 5.688 ( -6.871 -7.180 -9.730) 13.908 6.305 ( 6.526 3.727 -9.050) 11.764 6.729 ( -1.642 0.537 -7.095) 7.302 15.038 ( 4.355 6.817 -16.785) 18.632 16.391 ( 1.187 -0.849 0.709) 1.623 16.862 ( -0.246 -0.184 -2.291) 2.311 17.389 ( 0.091 -0.748 -1.894) 2.039 17.669 ( -1.691 -0.212 4.984) 5.268 ======================= Grid point 126 (90/169) ======================= q-point: ( 0.18 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 5.099 7.767 4.638) 10.385 0.610 ( -3.617 11.028 2.649) 11.905 1.296 ( -0.054 4.271 54.884) 55.050 2.320 ( 0.545 -9.809 -1.515) 9.940 2.724 ( 0.104 0.668 0.541) 0.866 3.575 ( 1.599 -7.632 -10.952) 13.444 3.701 ( -1.872 -1.903 -21.394) 21.560 4.170 ( -0.666 -5.237 22.458) 23.070 4.501 ( -0.165 -3.439 18.650) 18.965 4.602 ( 0.419 2.109 16.218) 16.359 5.336 ( 1.682 4.495 1.376) 4.992 6.095 ( -0.442 0.730 -1.644) 1.852 6.692 ( -0.246 -1.947 -0.297) 1.985 13.888 ( -0.068 -17.913 41.911) 45.579 16.354 ( 1.935 1.245 0.200) 2.309 16.714 ( -0.061 0.933 1.136) 1.471 17.379 ( -1.377 2.161 -0.041) 2.562 17.922 ( -0.513 -0.195 -5.209) 5.238 ======================= Grid point 127 (91/169) ======================= q-point: ( 0.18 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 3.089 4.780 2.353) 6.159 0.817 ( 1.393 9.334 1.430) 9.545 1.402 ( 0.664 4.374 51.677) 51.866 2.089 ( -1.666 -9.642 -1.183) 9.856 2.756 ( 0.718 1.487 1.023) 1.942 3.381 ( -4.847 -5.288 -11.614) 13.651 3.663 ( 2.660 -2.776 -19.754) 20.125 4.131 ( -0.318 0.621 11.198) 11.220 4.397 ( -0.605 -3.981 18.248) 18.687 4.665 ( 0.516 1.694 16.451) 16.546 5.430 ( -3.278 5.632 0.131) 6.518 6.124 ( 2.182 0.161 -0.689) 2.294 6.635 ( -0.381 -2.621 0.020) 2.649 13.640 ( -1.531 -4.792 23.300) 23.837 16.428 ( 0.792 2.233 -0.179) 2.376 16.738 ( 0.172 1.112 0.954) 1.475 17.384 ( -2.901 2.872 0.014) 4.082 17.896 ( 1.422 -2.918 -2.759) 4.260 ======================= Grid point 128 (92/169) ======================= q-point: ( 0.18 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.264 3.790 2.062) 4.322 0.988 ( 0.231 3.375 0.153) 3.387 1.485 ( -0.626 2.860 50.008) 50.094 1.883 ( 0.365 -6.965 -0.656) 7.005 2.812 ( 0.478 1.970 3.317) 3.888 3.195 ( -3.652 -2.503 -16.849) 17.421 3.678 ( 3.488 -2.244 -19.854) 20.283 4.124 ( -0.919 -0.342 12.093) 12.133 4.345 ( 1.830 -1.715 15.956) 16.152 4.687 ( -0.647 0.604 16.636) 16.660 5.449 ( -5.519 5.246 0.183) 7.617 6.179 ( 1.970 0.179 -0.547) 2.052 6.576 ( 0.452 -2.389 0.354) 2.457 13.565 ( -0.263 -1.164 16.759) 16.801 16.464 ( -1.569 1.649 -0.478) 2.325 16.766 ( 0.238 0.862 0.786) 1.191 17.379 ( -3.111 2.772 0.123) 4.168 17.877 ( 2.598 -2.494 -2.022) 4.130 ======================= Grid point 129 (93/169) ======================= q-point: ( 0.18 -0.10 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -5.581 1.894 1.881) 6.186 0.952 ( -1.827 -2.487 0.082) 3.088 1.487 ( -2.813 0.703 50.024) 50.107 1.857 ( 6.075 -1.469 -0.157) 6.252 2.817 ( -2.018 -0.255 3.023) 3.643 3.173 ( 2.049 2.524 -16.862) 17.172 3.704 ( 3.221 -2.268 -21.318) 21.679 4.102 ( -0.226 0.036 14.477) 14.478 4.382 ( 2.905 -0.200 15.173) 15.450 4.670 ( -1.364 -0.047 16.437) 16.493 5.428 ( -6.041 4.490 0.498) 7.544 6.189 ( 0.010 -1.366 -0.666) 1.519 6.575 ( 2.502 -0.500 0.392) 2.581 13.565 ( 1.182 0.283 16.802) 16.846 16.432 ( -2.941 0.142 -0.380) 2.969 16.771 ( -0.735 -0.023 0.740) 1.043 17.385 ( -2.105 3.217 0.118) 3.846 17.900 ( 3.044 -1.437 -2.159) 3.999 ======================= Grid point 130 (94/169) ======================= q-point: ( 0.18 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -9.175 -2.894 3.148) 10.123 0.856 ( -5.879 -1.560 0.787) 6.133 1.405 ( -4.388 -0.713 51.603) 51.794 2.055 ( 10.149 2.408 -0.505) 10.443 2.756 ( -1.741 -0.766 0.318) 1.929 3.346 ( 5.604 4.792 -11.736) 13.861 3.711 ( 2.681 -2.996 -21.833) 22.200 4.117 ( 0.382 0.957 15.749) 15.783 4.443 ( 3.174 -0.482 16.255) 16.569 4.635 ( -1.760 0.119 16.320) 16.415 5.386 ( -5.935 3.718 0.916) 7.063 6.140 ( -0.405 -2.237 -0.996) 2.482 6.639 ( 2.838 0.343 0.032) 2.859 13.641 ( 4.812 1.520 23.404) 23.942 16.370 ( -2.497 0.226 -0.001) 2.507 16.742 ( -1.226 -0.316 0.925) 1.568 17.410 ( -1.962 2.483 -0.130) 3.167 17.925 ( 2.370 -1.921 -2.975) 4.261 ======================= Grid point 133 (95/169) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 1.195 -1.057 -5.681) 5.900 1.323 ( -1.250 -2.188 -7.604) 8.011 1.597 ( -1.087 3.421 9.572) 10.223 1.695 ( 1.508 0.573 7.168) 7.347 2.023 ( -0.286 -1.802 4.848) 5.180 2.942 ( -0.070 -0.373 -1.470) 1.519 4.039 ( -0.086 2.818 -2.061) 3.492 5.186 ( 2.081 -5.115 1.110) 5.632 5.245 ( -1.918 -6.781 2.111) 7.356 5.681 ( -2.278 6.750 -3.307) 7.854 5.719 ( 2.256 5.644 -3.705) 7.118 6.602 ( -0.048 -1.868 1.585) 2.450 6.942 ( 0.011 -1.605 3.135) 3.523 15.451 ( 0.006 3.289 8.444) 9.062 16.435 ( -0.028 1.030 -1.439) 1.770 16.912 ( -0.002 0.002 -0.061) 0.061 17.412 ( -0.021 0.025 -1.129) 1.129 17.488 ( 0.042 -2.265 -0.493) 2.319 ======================= Grid point 134 (96/169) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.165 -0.737 -8.331) 8.365 1.300 ( 1.918 -1.003 -6.700) 7.040 1.637 ( -1.768 3.098 9.563) 10.207 1.719 ( -0.884 -0.897 9.695) 9.777 1.984 ( 0.965 -0.590 6.354) 6.454 2.945 ( 1.106 -1.053 -1.876) 2.419 4.080 ( -1.872 1.953 -2.653) 3.789 5.070 ( -0.176 -0.473 1.321) 1.414 5.220 ( 6.634 -6.115 1.479) 9.143 5.691 ( -6.541 6.885 -3.460) 10.108 5.867 ( 0.232 -0.583 -4.873) 4.913 6.556 ( -0.078 0.129 2.740) 2.744 6.928 ( 1.692 -1.702 4.165) 4.807 15.491 ( -2.556 2.550 11.624) 12.172 16.445 ( -1.055 1.080 -1.988) 2.496 16.912 ( -0.014 0.016 -0.091) 0.093 17.434 ( 1.071 -0.775 -2.279) 2.635 17.440 ( 0.943 -1.257 -0.091) 1.574 ======================= Grid point 137 (97/169) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.361 -0.316 8.453) 8.467 1.309 ( 0.682 -1.893 -7.843) 8.097 1.638 ( -0.522 3.164 -0.027) 3.207 1.710 ( -0.286 1.000 -0.928) 1.394 1.933 ( 0.867 -4.090 -1.481) 4.436 3.083 ( -1.209 4.137 -0.064) 4.310 3.994 ( 0.551 -0.106 0.661) 0.867 5.112 ( -3.012 -2.546 -0.189) 3.948 5.236 ( 5.364 -6.508 0.414) 8.444 5.704 ( -5.891 8.112 -4.485) 10.983 5.859 ( 2.927 4.691 5.865) 8.060 6.445 ( 0.984 -6.410 -1.293) 6.613 7.031 ( -0.574 1.478 -0.432) 1.643 15.330 ( 1.126 -2.238 -1.506) 2.923 16.374 ( 0.478 -1.317 0.002) 1.401 16.912 ( -0.007 0.008 -0.048) 0.049 17.483 ( 0.071 2.200 0.637) 2.291 17.520 ( -0.937 -0.112 -0.151) 0.956 ======================= Grid point 138 (98/169) ======================= q-point: ( 0.61 -0.11 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.766 -0.921 -8.823) 8.904 1.292 ( 1.339 0.684 10.742) 10.847 1.629 ( -3.441 1.016 2.189) 4.203 1.726 ( -0.408 -0.585 -6.138) 6.179 1.928 ( 3.940 -0.625 0.448) 4.015 3.083 ( -4.196 1.259 0.082) 4.381 3.993 ( 0.043 -0.491 0.621) 0.793 5.122 ( 3.097 3.058 -3.571) 5.630 5.227 ( 6.073 -5.510 3.623) 8.965 5.699 ( -8.394 5.941 -1.050) 10.337 5.864 ( -4.424 -2.983 1.898) 5.663 6.445 ( 6.382 -0.946 -0.624) 6.482 7.031 ( -1.474 0.571 -0.565) 1.679 15.330 ( 2.242 -1.128 -1.690) 3.026 16.374 ( 1.299 -0.463 0.623) 1.513 16.912 ( -0.010 0.009 0.056) 0.057 17.482 ( -2.198 -0.005 0.227) 2.209 17.521 ( 0.124 0.859 -0.251) 0.904 ======================= Grid point 148 (99/169) ======================= q-point: ( 0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.193 3.267 7.463) 8.233 1.110 ( 1.944 3.155 5.300) 6.467 1.879 ( -0.918 -5.669 -2.305) 6.189 2.135 ( -0.608 -4.124 -17.666) 18.151 2.186 ( 1.422 -4.782 -15.259) 16.054 2.967 ( -0.060 1.539 -0.981) 1.826 3.738 ( 0.035 3.505 15.609) 15.997 5.070 ( -6.843 -2.907 10.484) 12.852 5.145 ( 6.766 -6.401 9.961) 13.637 5.572 ( 7.263 8.432 1.835) 11.280 5.652 ( -7.786 5.199 2.022) 9.578 6.432 ( 0.967 -3.701 19.883) 20.248 6.604 ( -0.559 -2.469 0.893) 2.685 14.974 ( -0.151 -6.814 18.979) 20.165 16.438 ( 0.800 2.195 -0.533) 2.396 16.861 ( -0.008 0.414 2.106) 2.146 17.440 ( -0.178 1.389 -0.987) 1.713 17.613 ( -0.438 -1.395 -3.769) 4.043 ======================= Grid point 149 (100/169) ======================= q-point: ( 0.45 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -2.811 3.279 4.668) 6.360 1.215 ( 0.852 1.945 5.554) 5.946 1.755 ( 0.370 -3.872 0.828) 3.977 2.038 ( -0.391 -2.543 -16.504) 16.704 2.143 ( 3.425 -4.659 -16.712) 17.684 3.000 ( 0.421 0.748 -0.757) 1.144 3.813 ( -0.625 3.167 14.989) 15.332 4.899 ( -3.246 -1.517 9.039) 9.723 5.148 ( 6.325 -6.479 10.045) 13.524 5.605 ( -8.136 6.768 0.819) 10.615 5.917 ( 7.218 7.635 2.870) 10.892 6.265 ( -6.108 -4.745 16.966) 18.646 6.590 ( 3.713 -3.428 5.195) 7.247 14.868 ( 0.196 -2.748 20.977) 21.157 16.482 ( -1.441 2.196 -1.575) 3.063 16.869 ( -0.071 0.371 1.814) 1.853 17.459 ( -0.792 1.212 -0.952) 1.734 17.583 ( 1.660 -2.164 -3.355) 4.324 ======================= Grid point 150 (101/169) ======================= q-point: ( 0.45 -0.12 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -2.878 3.620 4.477) 6.437 1.185 ( -3.045 -1.683 5.659) 6.643 1.772 ( 4.733 -0.374 1.404) 4.951 2.035 ( 2.402 0.532 -16.143) 16.330 2.135 ( 4.017 -3.505 -17.302) 18.105 3.002 ( -0.664 -0.416 -0.876) 1.175 3.813 ( -3.194 0.624 15.112) 15.459 4.918 ( 2.924 3.765 8.646) 9.873 5.130 ( 5.134 -6.835 10.196) 13.305 5.587 ( -8.004 7.484 1.292) 11.034 5.949 ( -5.938 -7.292 1.924) 9.599 6.249 ( 4.142 6.751 17.336) 19.060 6.593 ( 3.668 -3.661 5.438) 7.512 14.870 ( 2.871 -0.206 20.988) 21.185 16.471 ( -2.895 1.480 -1.401) 3.540 16.870 ( -0.361 0.082 1.746) 1.785 17.459 ( -1.041 0.686 -0.758) 1.459 17.592 ( 2.536 -1.592 -3.670) 4.736 ======================= Grid point 153 (102/169) ======================= q-point: ( 0.45 -0.12 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.572 0.674 5.412) 5.484 1.034 ( -3.563 2.753 10.219) 11.167 2.025 ( 4.969 -3.866 -3.580) 7.243 2.182 ( 3.340 -3.384 -17.398) 18.036 2.381 ( 0.216 -1.215 -22.322) 22.356 2.978 ( -2.529 2.258 2.643) 4.299 3.667 ( -0.992 0.931 17.715) 17.767 4.956 ( 4.147 -0.422 7.798) 8.842 5.301 ( 2.210 -5.565 1.912) 6.286 5.436 ( -9.141 3.760 8.314) 12.916 5.666 ( 1.165 5.110 9.203) 10.591 6.386 ( 4.047 -5.394 10.216) 12.241 6.730 ( -0.541 1.079 6.333) 6.447 15.215 ( 9.303 -8.924 13.618) 18.752 16.375 ( -0.600 -0.826 0.093) 1.026 16.857 ( -0.255 0.159 2.470) 2.488 17.382 ( 0.033 0.668 1.776) 1.898 17.648 ( -1.797 2.196 -5.430) 6.127 ======================= Grid point 155 (103/169) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -0.000 -0.000 -11.084) 11.084 0.638 ( -0.000 -0.000 -11.084) 11.084 2.394 ( 0.000 0.000 5.877) 5.877 2.780 ( -0.000 -0.000 -2.273) 2.273 2.857 ( 0.000 0.000 23.284) 23.284 2.857 ( 0.000 0.000 23.284) 23.284 3.120 ( -0.000 -0.000 -36.091) 36.091 4.925 ( -0.000 -0.000 -6.018) 6.018 4.925 ( -0.000 -0.000 -6.018) 6.018 5.466 ( -0.000 -0.000 -8.004) 8.004 5.466 ( -0.000 -0.000 -8.004) 8.004 6.317 ( -0.000 -0.000 -15.505) 15.505 6.692 ( 0.000 0.000 1.730) 1.730 16.203 ( 0.000 0.000 7.768) 7.768 16.362 ( -0.000 -0.000 -1.155) 1.155 16.834 ( -0.000 -0.000 -2.511) 2.511 17.344 ( -0.000 -0.000 -0.627) 0.627 17.344 ( -0.000 -0.000 -0.627) 0.627 ======================= Grid point 157 (104/169) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 2.652 5.086 -7.391) 9.356 0.855 ( 3.358 1.667 -4.474) 5.838 2.082 ( -5.324 -5.607 2.617) 8.163 2.525 ( -3.788 -3.568 16.926) 17.708 2.830 ( -2.172 1.601 21.334) 21.504 2.902 ( 1.600 -1.713 -5.815) 6.270 3.234 ( 2.536 2.954 -23.871) 24.186 4.765 ( -1.592 -5.672 -12.062) 13.423 5.199 ( -0.428 5.022 -12.536) 13.511 5.252 ( -2.724 2.561 -10.081) 10.752 5.418 ( 3.614 -3.990 -12.640) 13.738 6.202 ( -1.740 -0.945 -6.243) 6.550 6.671 ( -0.247 -0.617 -1.073) 1.262 14.849 ( -11.656 -12.015 -24.270) 29.483 16.375 ( -0.640 1.390 0.040) 1.531 16.807 ( 0.424 0.413 -2.619) 2.685 17.354 ( 0.534 -0.491 -1.090) 1.309 17.759 ( 1.967 1.357 5.983) 6.443 ======================= Grid point 158 (105/169) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.983 0.330 -1.197) 1.584 0.982 ( 1.537 2.588 -6.058) 6.764 1.898 ( -2.467 -2.593 1.626) 3.931 2.405 ( -1.725 -1.437 18.079) 18.217 2.824 ( -0.962 0.875 24.142) 24.177 2.897 ( 0.760 -0.992 -12.168) 12.232 3.339 ( 1.493 1.701 -23.363) 23.472 4.627 ( -1.490 -2.704 -11.939) 12.332 5.183 ( -0.947 0.083 -4.510) 4.610 5.351 ( -1.081 4.280 -27.344) 27.698 5.424 ( 3.051 -2.549 -10.303) 11.044 6.165 ( -0.535 -0.274 1.017) 1.182 6.652 ( -0.273 -0.390 -2.842) 2.882 14.537 ( -3.267 -3.377 -25.176) 25.611 16.389 ( -0.236 0.676 0.857) 1.116 16.824 ( 0.295 0.265 -2.176) 2.212 17.352 ( 0.084 -0.250 -1.650) 1.671 17.791 ( 0.403 -0.025 4.857) 4.873 ======================= Grid point 162 (106/169) ======================= q-point: ( 0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 1.318 5.883 5.439) 8.120 0.860 ( -0.681 7.558 2.511) 7.994 2.077 ( 0.531 -9.947 -0.734) 9.988 2.356 ( -0.097 2.901 42.638) 42.736 2.727 ( 0.261 -0.105 -2.848) 2.862 3.139 ( 1.689 -4.700 -15.631) 16.409 3.245 ( -1.460 -1.905 -19.196) 19.346 4.506 ( -2.263 -3.189 20.977) 21.338 4.752 ( 1.245 -4.881 16.340) 17.099 4.972 ( 0.689 2.501 17.248) 17.442 5.472 ( 0.488 5.514 1.366) 5.702 6.100 ( -0.196 -0.059 1.371) 1.386 6.640 ( -0.165 -2.493 0.012) 2.498 14.232 ( -0.132 -14.066 31.267) 34.285 16.395 ( 1.686 2.282 0.042) 2.837 16.764 ( -0.109 0.981 1.784) 2.039 17.426 ( -0.729 2.412 -0.408) 2.553 17.811 ( -0.744 -1.245 -4.683) 4.902 ======================= Grid point 163 (107/169) ======================= q-point: ( 0.30 -0.13 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 1.475 4.091 3.667) 5.688 1.005 ( -0.305 5.707 1.300) 5.861 1.870 ( -0.120 -8.819 -0.302) 8.825 2.416 ( -0.674 3.120 38.263) 38.396 2.746 ( 1.190 0.309 -9.069) 9.152 3.027 ( -2.107 -4.112 -5.448) 7.143 3.215 ( 2.066 -1.889 -18.176) 18.391 4.428 ( -2.146 -0.132 15.876) 16.021 4.673 ( 2.089 -4.564 19.240) 19.884 5.027 ( 0.067 1.162 18.512) 18.549 5.567 ( -4.304 6.978 0.267) 8.203 6.119 ( 2.036 -0.114 -0.047) 2.040 6.579 ( 0.328 -3.165 0.690) 3.256 14.012 ( -0.923 -5.466 26.219) 26.799 16.472 ( -0.158 2.663 -0.701) 2.759 16.785 ( 0.032 0.967 1.506) 1.790 17.444 ( -2.764 2.849 -0.453) 3.995 17.772 ( 1.840 -2.945 -3.296) 4.788 ======================= Grid point 164 (108/169) ======================= q-point: ( 0.30 -0.13 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.046 3.472 2.133) 4.075 1.032 ( -4.207 0.332 1.425) 4.455 1.753 ( 3.884 -4.447 0.556) 5.930 2.447 ( -2.027 2.160 35.642) 35.765 2.772 ( -0.090 0.278 -20.636) 20.638 2.933 ( 0.519 -1.900 8.785) 9.004 3.229 ( 2.609 -1.780 -18.336) 18.606 4.405 ( -0.697 1.177 14.288) 14.353 4.658 ( 3.687 -3.133 19.477) 20.069 5.028 ( -1.186 0.375 18.520) 18.562 5.588 ( -6.757 6.243 1.635) 9.344 6.156 ( 1.286 -0.738 -1.493) 2.104 6.540 ( 2.199 -2.310 1.277) 3.435 13.946 ( 1.289 -1.226 24.370) 24.435 16.485 ( -2.976 1.661 -0.990) 3.550 16.801 ( -0.261 0.477 1.300) 1.409 17.439 ( -2.725 2.614 -0.176) 3.780 17.776 ( 3.431 -2.254 -3.118) 5.155 ======================= Grid point 166 (109/169) ======================= q-point: ( 0.30 -0.13 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -6.619 -2.942 3.277) 7.951 0.969 ( -3.518 1.919 1.244) 4.197 1.853 ( 8.429 0.484 0.757) 8.477 2.420 ( -3.125 0.667 37.818) 37.953 2.744 ( -0.686 -1.164 -9.132) 9.231 2.992 ( 3.701 2.326 -5.401) 6.948 3.242 ( 2.373 -2.108 -18.422) 18.694 4.453 ( 1.681 1.779 18.562) 18.723 4.679 ( 3.839 -2.382 16.070) 16.693 5.004 ( -1.796 0.475 18.401) 18.494 5.553 ( -7.076 4.418 1.830) 8.540 6.131 ( -0.070 -2.116 -0.633) 2.209 6.579 ( 3.395 -0.338 0.775) 3.499 14.014 ( 5.543 0.883 26.312) 26.904 16.434 ( -3.705 0.968 -0.502) 3.863 16.790 ( -0.950 -0.138 1.424) 1.717 17.448 ( -1.961 2.458 -0.396) 3.170 17.801 ( 3.023 -2.217 -3.635) 5.222 ======================= Grid point 170 (110/169) ======================= q-point: (-0.28 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.605 -1.268 -10.644) 10.736 1.084 ( -0.632 -1.822 -10.596) 10.770 1.969 ( -1.290 3.661 17.662) 18.083 1.998 ( 1.663 1.580 18.286) 18.429 2.127 ( -0.337 -0.883 8.587) 8.639 2.888 ( -0.039 -0.946 -2.290) 2.478 3.973 ( -0.025 1.973 -10.760) 10.939 5.092 ( 2.449 -2.672 -1.729) 4.016 5.117 ( -2.407 -4.851 -1.417) 5.598 5.709 ( -3.537 3.999 -5.988) 8.022 5.723 ( 3.576 2.683 -5.494) 7.082 6.611 ( -0.074 -0.852 2.434) 2.580 6.866 ( 0.038 0.046 -8.657) 8.657 15.734 ( 0.044 7.451 8.613) 11.388 16.418 ( -0.103 0.539 -1.894) 1.972 16.899 ( -0.015 0.205 -1.301) 1.317 17.385 ( 0.167 -0.299 -1.208) 1.256 17.425 ( -0.096 -3.478 0.140) 3.482 ======================= Grid point 173 (111/169) ======================= q-point: (-0.28 -0.14 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.437 -1.931 -9.645) 9.846 1.271 ( 1.762 2.432 -7.854) 8.409 1.785 ( -1.665 0.605 14.385) 14.493 1.939 ( -2.552 -4.215 1.710) 5.216 1.957 ( -1.370 0.117 16.454) 16.512 3.064 ( 1.159 3.953 -1.851) 4.516 3.919 ( 0.704 0.324 -7.190) 7.232 5.091 ( 0.053 -5.994 -6.206) 8.628 5.213 ( -2.202 -3.021 1.655) 4.088 5.637 ( 0.999 8.474 -6.576) 10.773 5.857 ( 3.985 4.251 -0.055) 5.827 6.417 ( -3.004 -6.741 -3.931) 8.362 6.925 ( -0.160 1.417 -10.119) 10.219 15.276 ( -4.050 -3.396 -7.350) 9.053 16.367 ( -0.055 -0.726 -0.115) 0.737 16.897 ( 0.026 0.134 -1.397) 1.404 17.439 ( 0.584 0.524 -2.453) 2.575 17.583 ( 0.717 1.126 4.444) 4.640 ======================= Grid point 174 (112/169) ======================= q-point: (-0.28 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.869 -1.076 -9.547) 9.647 1.329 ( 0.364 0.371 -5.931) 5.954 1.795 ( -0.329 1.887 9.016) 9.218 1.823 ( -2.212 -1.216 5.721) 6.253 1.957 ( 1.204 0.329 14.139) 14.194 3.124 ( -1.542 1.611 -2.570) 3.402 3.938 ( 0.397 -0.432 -5.996) 6.025 4.981 ( 0.298 -1.141 -7.115) 7.212 5.190 ( 2.974 -2.216 2.756) 4.621 5.733 ( -3.936 5.194 -7.744) 10.121 6.019 ( -1.960 -0.542 4.626) 5.053 6.249 ( 3.935 -2.616 -8.165) 9.434 6.937 ( -0.859 0.775 -10.314) 10.379 15.194 ( 0.068 -0.160 -9.652) 9.654 16.362 ( 0.833 -0.481 0.733) 1.210 16.900 ( -0.008 0.056 -1.227) 1.228 17.451 ( -0.022 -0.120 -3.086) 3.088 17.600 ( -0.718 0.569 4.542) 4.633 ======================= Grid point 176 (113/169) ======================= q-point: (-0.28 -0.14 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 1.594 -0.193 -9.263) 9.401 1.291 ( -1.541 -2.556 -8.066) 8.600 1.804 ( -0.101 1.650 13.304) 13.407 1.848 ( 0.142 3.241 9.139) 9.698 2.021 ( 3.096 1.013 10.311) 10.813 3.067 ( -3.782 -1.160 -1.764) 4.332 3.920 ( -0.284 -0.639 -7.214) 7.248 5.042 ( 2.841 0.873 -6.350) 7.011 5.259 ( 5.940 1.265 1.686) 6.303 5.723 ( -4.190 -0.986 -7.313) 8.486 5.761 ( -8.643 -3.535 0.049) 9.338 6.431 ( 7.064 2.511 -3.115) 8.119 6.922 ( -1.617 0.232 -10.352) 10.480 15.273 ( 3.218 4.117 -7.492) 9.134 16.379 ( 1.338 -0.239 0.483) 1.442 16.899 ( -0.058 -0.061 -1.357) 1.360 17.434 ( -0.825 -0.481 -2.688) 2.853 17.579 ( -1.308 -0.574 4.205) 4.441 ======================= Grid point 178 (114/169) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 6.304 8.886 0.000) 10.895 0.469 ( -0.095 10.169 0.000) 10.170 0.602 ( -4.138 12.001 0.000) 12.695 2.338 ( 0.661 -10.090 -0.000) 10.112 2.718 ( -0.121 0.868 0.000) 0.876 3.532 ( 0.380 -2.289 -0.000) 2.320 4.030 ( -2.481 -0.294 0.000) 2.498 4.075 ( 1.973 -0.127 -0.000) 1.977 4.189 ( -0.706 -4.594 -0.000) 4.648 4.382 ( 0.455 3.484 0.000) 3.514 5.323 ( 1.990 4.927 0.000) 5.314 6.120 ( -0.557 -0.300 0.000) 0.633 6.695 ( -0.288 -2.067 -0.000) 2.087 13.397 ( -0.000 -0.068 -0.000) 0.068 16.353 ( 1.997 1.318 -0.000) 2.393 16.703 ( -0.057 1.025 0.000) 1.027 17.380 ( -1.465 2.244 0.000) 2.680 17.977 ( -0.621 -2.210 -0.000) 2.296 ======================= Grid point 179 (115/169) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 3.212 4.978 0.000) 5.924 0.687 ( 1.443 7.725 0.000) 7.859 0.818 ( 1.507 9.455 0.000) 9.575 2.102 ( -1.620 -9.941 -0.000) 10.072 2.741 ( -0.344 1.766 0.000) 1.799 3.477 ( -1.768 -1.529 0.000) 2.337 3.944 ( -3.174 -0.898 0.000) 3.298 4.090 ( 2.693 -6.228 -0.000) 6.786 4.122 ( 2.491 -0.745 -0.000) 2.600 4.448 ( -1.271 3.413 0.000) 3.642 5.429 ( -3.198 5.766 0.000) 6.593 6.133 ( 2.081 -0.096 -0.000) 2.083 6.635 ( -0.404 -2.747 -0.000) 2.777 13.396 ( 0.005 -0.051 -0.000) 0.052 16.430 ( 0.876 2.336 0.000) 2.495 16.728 ( 0.150 1.203 0.000) 1.213 17.384 ( -3.053 2.993 0.000) 4.275 17.924 ( 1.342 -3.495 -0.000) 3.744 ======================= Grid point 180 (116/169) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.226 3.923 0.000) 3.930 0.830 ( -0.464 4.185 0.000) 4.211 0.989 ( 0.255 3.276 0.000) 3.286 1.890 ( 0.406 -7.311 -0.000) 7.322 2.774 ( -1.021 2.422 0.000) 2.629 3.402 ( -2.249 -0.790 0.000) 2.384 3.882 ( -1.606 0.360 0.000) 1.646 4.050 ( 5.760 -5.943 -0.000) 8.276 4.144 ( 1.857 -1.517 -0.000) 2.397 4.473 ( -2.587 2.882 0.000) 3.873 5.447 ( -5.600 5.201 0.000) 7.642 6.184 ( 1.934 0.194 -0.000) 1.943 6.573 ( 0.431 -2.482 -0.000) 2.519 13.395 ( 0.020 -0.027 -0.000) 0.034 16.469 ( -1.566 1.702 0.000) 2.312 16.758 ( 0.237 0.941 0.000) 0.970 17.378 ( -3.277 2.880 0.000) 4.363 17.897 ( 2.666 -2.677 -0.000) 3.778 ======================= Grid point 181 (117/169) ======================= q-point: ( 0.14 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -5.841 2.105 0.000) 6.209 0.833 ( -4.072 0.605 0.000) 4.117 0.953 ( -1.622 -2.581 -0.000) 3.048 1.859 ( 6.251 -1.735 -0.000) 6.488 2.784 ( -2.225 1.450 0.000) 2.656 3.380 ( 0.323 1.112 0.000) 1.157 3.900 ( 0.322 2.522 0.000) 2.542 4.071 ( 6.712 -4.880 -0.000) 8.299 4.138 ( 1.304 -2.241 -0.000) 2.593 4.465 ( -3.396 2.391 0.000) 4.154 5.424 ( -6.124 4.434 0.000) 7.561 6.196 ( 0.041 -1.270 -0.000) 1.271 6.572 ( 2.588 -0.495 -0.000) 2.634 13.395 ( 0.027 -0.020 -0.000) 0.034 16.435 ( -3.039 0.105 0.000) 3.041 16.763 ( -0.800 -0.010 0.000) 0.800 17.384 ( -2.178 3.378 0.000) 4.019 17.921 ( 3.265 -1.434 -0.000) 3.566 ======================= Grid point 182 (118/169) ======================= q-point: ( 0.14 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -10.066 -3.092 0.000) 10.530 0.691 ( -7.767 -1.537 0.000) 7.918 0.862 ( -5.689 -1.654 0.000) 5.924 2.061 ( 10.536 2.516 -0.000) 10.832 2.750 ( -2.008 0.131 0.000) 2.012 3.451 ( 2.160 2.211 0.000) 3.091 3.984 ( 0.841 3.501 0.000) 3.601 4.101 ( 0.762 -3.194 -0.000) 3.283 4.120 ( 6.124 -3.437 -0.000) 7.022 4.434 ( -3.682 1.798 0.000) 4.098 5.378 ( -6.152 3.693 0.000) 7.176 6.151 ( -0.129 -2.143 -0.000) 2.147 6.639 ( 2.994 0.376 -0.000) 3.018 13.396 ( 0.051 -0.005 -0.000) 0.052 16.370 ( -2.622 0.185 0.000) 2.629 16.733 ( -1.327 -0.314 0.000) 1.364 17.412 ( -2.011 2.614 0.000) 3.298 17.955 ( 2.949 -1.868 -0.000) 3.491 ======================= Grid point 185 (119/169) ======================= q-point: (-0.43 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -2.688 2.284 6.997) 7.836 1.283 ( 3.177 1.585 7.084) 7.924 1.662 ( -0.438 -1.362 -10.834) 10.928 1.762 ( 0.001 -2.766 -11.808) 12.128 1.950 ( 0.133 -4.411 1.465) 4.650 2.969 ( -0.030 0.486 -1.363) 1.447 4.010 ( -0.057 3.565 5.244) 6.341 5.128 ( -1.281 -4.727 4.888) 6.920 5.169 ( 1.382 -5.918 5.847) 8.433 5.731 ( 1.916 7.532 -2.038) 8.035 5.780 ( -2.087 6.144 -2.264) 6.873 6.569 ( 0.241 -2.914 1.750) 3.407 6.739 ( -0.151 -3.273 17.175) 17.485 15.222 ( -0.052 -0.896 15.147) 15.174 16.463 ( 0.219 1.914 -1.530) 2.460 16.900 ( 0.012 0.179 1.174) 1.188 17.437 ( -0.099 0.582 -1.461) 1.576 17.516 ( -0.073 -2.086 -2.262) 3.078 ======================= Grid point 186 (120/169) ======================= q-point: (-0.43 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -2.322 2.898 6.694) 7.656 1.326 ( -0.084 -0.844 3.908) 3.999 1.665 ( 0.694 0.022 -7.853) 7.884 1.724 ( 0.659 -1.204 -10.276) 10.367 1.885 ( 2.932 -2.874 2.002) 4.568 2.980 ( 0.364 -0.338 -1.721) 1.792 4.059 ( -2.070 2.122 4.964) 5.782 5.012 ( -0.094 0.127 4.685) 4.688 5.156 ( 5.827 -5.937 5.110) 9.763 5.745 ( -7.452 7.262 -2.105) 10.616 5.952 ( 0.687 -0.379 -3.948) 4.026 6.486 ( -0.670 0.531 5.565) 5.631 6.719 ( 3.532 -3.467 15.887) 16.640 15.212 ( -0.178 0.208 17.165) 17.167 16.485 ( -1.566 1.433 -2.140) 3.014 16.902 ( -0.117 0.112 0.989) 1.002 17.452 ( 0.091 -0.023 -1.105) 1.109 17.483 ( 1.403 -1.368 -2.763) 3.387 ======================= Grid point 200 (121/169) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.498 4.508 5.634) 7.233 1.035 ( 1.118 4.456 2.644) 5.301 1.881 ( -0.195 -8.105 0.802) 8.147 2.486 ( 0.212 -3.634 -17.127) 17.509 2.517 ( 0.477 -4.555 -16.477) 17.102 3.011 ( -0.448 1.348 -4.558) 4.774 3.320 ( 0.285 3.686 27.291) 27.540 4.815 ( -4.071 -2.401 16.014) 16.697 4.922 ( 3.611 -5.610 12.891) 14.515 5.390 ( 1.849 4.903 17.253) 18.031 5.620 ( -1.823 6.607 0.596) 6.880 6.155 ( 0.265 -2.084 7.335) 7.630 6.588 ( -0.088 -3.138 0.774) 3.233 14.539 ( -0.120 -8.200 25.448) 26.736 16.449 ( 1.021 3.002 -0.560) 3.220 16.820 ( -0.086 0.760 1.997) 2.139 17.460 ( -0.077 1.978 -1.023) 2.228 17.689 ( -0.727 -2.246 -3.962) 4.612 ======================= Grid point 201 (122/169) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -1.176 3.891 3.090) 5.106 1.132 ( -0.606 2.819 2.951) 4.126 1.720 ( 1.265 -6.304 1.975) 6.726 2.391 ( -1.086 -1.979 -19.574) 19.704 2.490 ( 3.529 -3.963 -16.840) 17.656 3.029 ( -0.602 1.325 -2.861) 3.210 3.393 ( -0.166 2.318 28.614) 28.708 4.693 ( -2.760 -0.573 12.182) 12.504 4.906 ( 5.109 -5.341 14.894) 16.627 5.449 ( -3.288 3.392 18.444) 19.039 5.764 ( -1.648 7.549 5.561) 9.520 6.106 ( -0.006 -2.030 0.776) 2.173 6.529 ( 1.939 -3.755 2.013) 4.681 14.416 ( 0.462 -3.384 25.152) 25.382 16.511 ( -1.498 2.734 -1.428) 3.429 16.834 ( -0.122 0.634 1.746) 1.861 17.480 ( -1.845 1.760 -1.087) 2.771 17.648 ( 2.270 -2.630 -3.245) 4.754 ======================= Grid point 202 (123/169) ======================= q-point: ( 0.41 -0.16 -0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -3.238 1.627 2.232) 4.256 1.096 ( -3.988 0.115 3.528) 5.326 1.725 ( 6.429 -1.215 2.564) 7.028 2.384 ( 1.650 1.022 -19.401) 19.498 2.488 ( 3.682 -3.390 -17.157) 17.872 3.035 ( -0.932 0.578 -3.189) 3.372 3.390 ( -2.561 0.172 28.902) 29.016 4.712 ( 2.022 3.185 12.577) 13.130 4.893 ( 4.324 -5.568 14.202) 15.855 5.435 ( -4.593 3.314 17.546) 18.437 5.775 ( -6.374 1.579 7.593) 10.038 6.107 ( 1.791 0.102 -0.191) 1.804 6.528 ( 3.815 -1.980 2.145) 4.803 14.417 ( 3.479 -0.470 25.180) 25.424 16.498 ( -3.620 1.556 -1.321) 4.155 16.836 ( -0.549 0.130 1.682) 1.774 17.475 ( -1.647 1.601 -0.888) 2.463 17.663 ( 3.214 -2.083 -3.532) 5.210 ======================= Grid point 207 (124/169) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -0.000 -0.000 -11.017) 11.017 0.852 ( -0.000 -0.000 -11.017) 11.017 2.264 ( 0.000 0.000 7.447) 7.447 2.416 ( 0.000 0.000 22.095) 22.095 2.416 ( 0.000 0.000 22.095) 22.095 2.827 ( -0.000 -0.000 -2.544) 2.544 3.680 ( -0.000 -0.000 -22.095) 22.095 5.015 ( -0.000 -0.000 -3.464) 3.464 5.015 ( -0.000 -0.000 -3.464) 3.464 5.620 ( -0.000 -0.000 -7.583) 7.583 5.620 ( -0.000 -0.000 -7.583) 7.583 6.629 ( -0.000 -0.000 -15.508) 15.508 6.652 ( 0.000 0.000 2.360) 2.360 16.034 ( 0.000 0.000 9.779) 9.779 16.389 ( -0.000 -0.000 -1.646) 1.646 16.876 ( -0.000 -0.000 -1.734) 1.734 17.359 ( -0.000 -0.000 -0.972) 0.972 17.359 ( -0.000 -0.000 -0.972) 0.972 ======================= Grid point 210 (125/169) ======================= q-point: (-0.17 -0.17 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -0.053 -0.131 -2.210) 2.214 1.146 ( 1.345 1.929 -9.471) 9.759 1.868 ( -1.852 -2.607 1.371) 3.479 2.084 ( -1.316 -1.008 15.120) 15.211 2.356 ( -0.553 -0.122 23.248) 23.255 3.051 ( 0.861 0.911 -5.332) 5.477 3.724 ( 1.142 1.163 -15.093) 15.180 4.835 ( -1.666 -2.880 -9.558) 10.121 5.207 ( -1.306 -0.261 0.712) 1.510 5.601 ( 0.092 2.563 -9.779) 10.110 5.840 ( 7.107 3.266 -16.005) 17.814 6.173 ( -5.517 -4.037 -3.412) 7.641 6.749 ( 0.242 0.073 -7.857) 7.861 14.958 ( -2.868 -3.003 -17.803) 18.280 16.372 ( -0.359 0.314 0.854) 0.978 16.866 ( 0.126 0.164 -2.077) 2.087 17.391 ( 0.241 -0.019 -2.446) 2.458 17.695 ( 0.587 0.293 4.978) 5.021 ======================= Grid point 214 (126/169) ======================= q-point: ( 0.26 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 2.091 7.283 3.017) 8.156 0.825 ( -1.323 8.840 1.297) 9.032 1.396 ( -0.071 4.901 51.929) 52.159 2.095 ( 1.013 -10.879 -0.828) 10.957 2.748 ( 0.001 1.653 -0.196) 1.664 3.426 ( 1.546 -5.880 -10.165) 11.845 3.646 ( -1.917 -3.230 -21.233) 21.563 4.132 ( 0.300 0.060 13.624) 13.627 4.420 ( -1.345 -4.103 18.063) 18.572 4.648 ( 0.911 2.024 15.489) 15.648 5.454 ( 1.547 6.446 0.572) 6.654 6.103 ( -0.607 0.139 -0.879) 1.077 6.641 ( -0.152 -2.884 -0.013) 2.888 13.659 ( -0.034 -5.988 24.888) 25.599 16.395 ( 1.838 2.617 -0.011) 3.198 16.738 ( -0.129 1.252 0.922) 1.560 17.432 ( -0.847 2.709 -0.248) 2.850 17.887 ( -0.924 -2.734 -2.918) 4.105 ======================= Grid point 215 (127/169) ======================= q-point: ( 0.26 -0.17 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 1.708 4.512 2.083) 5.255 0.990 ( -0.204 6.485 0.463) 6.504 1.495 ( -0.351 4.222 50.193) 50.372 1.878 ( 0.330 -9.850 -0.464) 9.867 2.801 ( 0.371 2.838 0.101) 2.864 3.285 ( -4.063 -3.772 -14.595) 15.612 3.595 ( 3.703 -3.616 -19.548) 20.222 4.144 ( -0.645 0.397 11.858) 11.883 4.316 ( 0.548 -3.424 17.298) 17.642 4.694 ( 0.056 1.050 15.305) 15.341 5.565 ( -4.576 6.868 0.035) 8.253 6.128 ( 2.351 0.265 -0.549) 2.429 6.570 ( 0.181 -3.494 0.283) 3.510 13.572 ( -0.336 -1.988 17.431) 17.547 16.483 ( 0.000 2.963 -0.406) 2.991 16.763 ( -0.019 1.191 0.762) 1.414 17.452 ( -3.274 3.232 -0.279) 4.609 17.824 ( 1.953 -3.673 -1.897) 4.572 ======================= Grid point 216 (128/169) ======================= q-point: ( 0.26 -0.17 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.035 4.657 1.537) 4.904 1.019 ( -4.194 -0.469 0.195) 4.224 1.541 ( -2.194 2.323 49.656) 49.758 1.747 ( 4.200 -5.373 0.104) 6.820 2.857 ( -1.469 1.979 2.006) 3.178 3.164 ( -1.220 -0.199 -18.573) 18.614 3.616 ( 4.887 -3.619 -19.890) 20.799 4.116 ( -1.108 -0.090 14.775) 14.817 4.315 ( 3.191 -1.330 15.259) 15.646 4.697 ( -1.039 0.364 14.957) 14.998 5.573 ( -7.244 6.280 0.281) 9.591 6.176 ( 1.296 -0.565 -0.678) 1.568 6.523 ( 2.240 -2.415 0.515) 3.334 13.549 ( 0.440 -0.422 15.334) 15.346 16.500 ( -3.146 1.731 -0.559) 3.634 16.782 ( -0.322 0.599 0.649) 0.940 17.442 ( -3.194 2.997 -0.143) 4.382 17.824 ( 3.861 -2.470 -1.759) 4.909 ======================= Grid point 218 (129/169) ======================= q-point: ( 0.26 -0.17 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -8.242 -3.398 1.597) 9.057 0.952 ( -3.234 1.883 0.586) 3.788 1.498 ( -4.208 0.288 50.157) 50.334 1.846 ( 9.180 0.411 0.226) 9.192 2.807 ( -3.061 -0.540 -0.424) 3.137 3.249 ( 3.549 4.166 -14.520) 15.517 3.635 ( 4.395 -3.968 -20.734) 21.563 4.117 ( -0.246 1.167 14.447) 14.496 4.365 ( 3.941 -1.458 16.405) 16.934 4.673 ( -1.722 0.440 14.798) 14.904 5.534 ( -7.665 4.943 0.491) 9.134 6.146 ( -0.231 -2.455 -0.747) 2.577 6.568 ( 3.726 -0.160 0.325) 3.743 13.573 ( 2.008 0.325 17.488) 17.606 16.442 ( -4.115 0.896 -0.304) 4.222 16.769 ( -1.164 -0.134 0.725) 1.378 17.454 ( -2.166 2.934 -0.255) 3.656 17.858 ( 3.776 -2.393 -2.105) 4.941 ======================= Grid point 222 (130/169) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 0.854 -0.830 -7.818) 7.908 1.278 ( -0.853 -1.752 -8.399) 8.622 1.675 ( -1.172 3.435 10.700) 11.299 1.710 ( 1.335 0.718 9.784) 9.901 1.975 ( -0.143 -2.390 7.504) 7.877 2.933 ( -0.016 -0.387 -2.280) 2.313 4.102 ( -0.027 2.621 -2.829) 3.857 5.098 ( 1.306 -2.915 1.114) 3.383 5.119 ( -1.266 -4.586 1.390) 4.956 5.807 ( -1.390 4.560 -4.218) 6.365 5.820 ( 1.395 3.495 -4.449) 5.827 6.560 ( -0.018 -1.807 2.811) 3.341 6.907 ( 0.004 -1.451 4.954) 5.162 15.521 ( 0.002 2.783 13.400) 13.686 16.458 ( -0.008 1.011 -2.220) 2.439 16.912 ( -0.001 0.018 -0.102) 0.103 17.413 ( -0.018 0.006 -1.616) 1.617 17.437 ( 0.024 -2.088 -1.291) 2.455 ======================= Grid point 226 (131/169) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.318 0.208 9.630) 9.638 1.278 ( 0.351 -0.896 -9.361) 9.411 1.698 ( -2.518 2.025 3.997) 5.139 1.727 ( 0.176 0.469 -5.069) 5.094 1.855 ( 2.409 -2.533 0.214) 3.502 3.150 ( -1.732 1.723 -0.047) 2.444 3.992 ( 0.047 -0.060 0.269) 0.280 5.087 ( 0.038 0.288 -1.981) 2.002 5.126 ( 3.248 -3.556 2.008) 5.218 5.856 ( -5.599 5.449 -4.216) 8.877 5.918 ( -0.305 0.466 5.014) 5.045 6.327 ( 3.674 -3.689 -0.744) 5.259 7.052 ( -0.493 0.493 -0.163) 0.716 15.293 ( 0.996 -0.996 -0.541) 1.509 16.354 ( 0.508 -0.510 0.110) 0.728 16.912 ( -0.010 0.009 -0.000) 0.013 17.517 ( -0.627 0.346 3.821) 3.888 17.519 ( -0.224 0.507 -3.750) 3.791 ======================= Grid point 236 (132/169) ======================= q-point: ( 0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -1.770 3.766 6.166) 7.439 1.172 ( 2.341 2.657 4.142) 5.449 1.761 ( -0.634 -5.297 1.365) 5.507 2.054 ( -0.138 -3.324 -17.545) 17.858 2.088 ( 0.543 -4.274 -15.526) 16.113 2.996 ( -0.066 1.223 -1.592) 2.009 3.819 ( 0.012 3.813 15.185) 15.656 4.995 ( -5.349 -3.752 9.186) 11.272 5.019 ( 5.315 -5.165 9.417) 11.984 5.753 ( 7.808 8.246 1.831) 11.503 5.782 ( -8.108 6.613 2.128) 10.677 6.342 ( 0.440 -4.718 20.390) 20.933 6.536 ( -0.169 -3.857 1.707) 4.221 14.868 ( -0.058 -3.387 21.279) 21.547 16.493 ( 0.371 2.817 -1.521) 3.223 16.871 ( -0.024 0.471 1.751) 1.814 17.468 ( 0.074 1.117 -1.633) 1.979 17.569 ( -0.352 -2.511 -3.030) 3.951 ======================= Grid point 237 (133/169) ======================= q-point: ( 0.52 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -3.030 3.901 4.269) 6.528 1.234 ( -1.077 -0.292 4.373) 4.513 1.687 ( 2.890 -2.361 4.004) 5.473 1.999 ( 0.843 -0.909 -16.926) 16.971 2.055 ( 3.185 -3.362 -16.970) 17.591 3.013 ( -0.364 0.411 -1.738) 1.823 3.869 ( -1.931 1.926 15.380) 15.620 4.887 ( -0.186 0.641 8.226) 8.253 5.019 ( 4.937 -5.380 9.123) 11.685 5.760 ( -8.004 7.479 1.730) 11.090 6.021 ( 1.247 -0.115 -3.147) 3.387 6.195 ( -0.813 0.176 23.446) 23.461 6.506 ( 4.175 -4.129 4.647) 7.488 14.830 ( 1.075 -1.043 22.207) 22.258 16.527 ( -2.045 1.820 -2.118) 3.461 16.877 ( -0.248 0.270 1.573) 1.615 17.479 ( -0.759 0.586 -1.536) 1.811 17.539 ( 2.073 -1.735 -2.964) 4.012 ======================= Grid point 252 (134/169) ======================= q-point: ( 0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.482 5.751 3.941) 6.988 1.000 ( 0.853 5.496 1.166) 5.683 1.866 ( 0.500 -9.632 0.532) 9.659 2.427 ( -0.139 3.677 38.178) 38.355 2.730 ( 0.086 0.447 -6.959) 6.974 3.040 ( 1.382 -4.499 -11.118) 12.073 3.200 ( -1.115 -2.193 -15.576) 15.769 4.465 ( -0.838 -0.952 19.037) 19.079 4.649 ( -0.082 -4.742 15.355) 16.071 5.018 ( 0.703 1.680 19.093) 19.179 5.613 ( 0.497 7.554 0.306) 7.576 6.098 ( -0.418 -0.139 0.319) 0.544 6.575 ( 0.001 -3.662 0.541) 3.702 14.023 ( -0.065 -6.437 26.544) 27.314 16.459 ( 1.160 3.644 -0.501) 3.857 16.786 ( -0.141 1.064 1.443) 1.799 17.479 ( 0.006 2.449 -0.846) 2.591 17.761 ( -0.983 -3.233 -3.323) 4.739 ======================= Grid point 253 (135/169) ======================= q-point: ( 0.37 -0.20 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.045 4.872 2.793) 5.616 1.098 ( -1.642 2.924 0.852) 3.460 1.689 ( 2.044 -7.866 1.141) 8.207 2.489 ( -1.795 3.602 34.224) 34.459 2.760 ( 1.041 0.946 -15.516) 15.580 2.941 ( -0.906 -3.922 -0.924) 4.130 3.174 ( 2.188 -1.897 -13.528) 13.835 4.432 ( -1.632 0.310 14.585) 14.680 4.585 ( 2.863 -3.637 17.601) 18.200 5.045 ( -0.348 0.569 20.010) 20.021 5.725 ( -5.508 7.607 0.473) 9.404 6.117 ( 2.005 -0.064 -1.046) 2.263 6.500 ( 1.464 -4.170 1.124) 4.560 13.930 ( 0.340 -2.476 23.851) 23.982 16.536 ( -1.536 3.171 -1.124) 3.698 16.805 ( -0.160 0.839 1.251) 1.515 17.500 ( -2.634 2.183 -0.927) 3.545 17.706 ( 2.746 -3.121 -2.588) 4.897 ======================= Grid point 254 (136/169) ======================= q-point: ( 0.37 -0.20 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -3.898 -0.730 1.412) 4.209 1.045 ( -4.105 2.367 1.937) 5.119 1.684 ( 7.330 -1.945 1.583) 7.747 2.491 ( -3.485 1.822 33.896) 34.123 2.765 ( -1.113 -1.055 -16.340) 16.411 2.920 ( 3.059 0.782 0.332) 3.175 3.187 ( 2.635 -2.049 -13.892) 14.288 4.434 ( 0.229 1.436 15.894) 15.960 4.594 ( 3.901 -2.744 16.169) 16.858 5.037 ( -1.191 0.411 20.018) 20.058 5.716 ( -7.958 5.360 0.913) 9.638 6.128 ( 0.359 -1.815 -1.272) 2.245 6.497 ( 4.160 -1.503 1.182) 4.579 13.931 ( 2.527 -0.345 23.880) 24.016 16.521 ( -4.172 1.609 -1.058) 4.595 16.808 ( -0.697 0.163 1.206) 1.402 17.492 ( -2.126 2.274 -0.767) 3.206 17.725 ( 3.896 -2.457 -2.824) 5.403 ======================= Grid point 259 (137/169) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -0.000 -0.000 -10.759) 10.759 1.063 ( -0.000 -0.000 -10.759) 10.759 2.016 ( 0.000 0.000 18.745) 18.745 2.016 ( 0.000 0.000 18.745) 18.745 2.110 ( 0.000 0.000 8.381) 8.381 2.877 ( -0.000 -0.000 -2.632) 2.632 3.997 ( -0.000 -0.000 -11.258) 11.258 5.063 ( -0.000 -0.000 -1.417) 1.417 5.063 ( -0.000 -0.000 -1.417) 1.417 5.753 ( -0.000 -0.000 -6.150) 6.150 5.753 ( -0.000 -0.000 -6.150) 6.150 6.600 ( 0.000 0.000 2.968) 2.968 6.866 ( -0.000 -0.000 -7.670) 7.670 15.821 ( 0.000 0.000 12.324) 12.324 16.425 ( -0.000 -0.000 -2.121) 2.121 16.902 ( -0.000 -0.000 -0.962) 0.962 17.382 ( -0.000 -0.000 -1.377) 1.377 17.382 ( -0.000 -0.000 -1.377) 1.377 ======================= Grid point 262 (138/169) ======================= q-point: (-0.21 -0.21 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.427 -0.614 -9.510) 9.540 1.316 ( 0.865 1.539 -6.722) 6.950 1.801 ( -0.293 0.748 12.162) 12.188 1.851 ( -0.093 -3.326 2.770) 4.329 1.963 ( -1.915 -0.039 15.661) 15.777 3.126 ( 1.439 1.533 -2.526) 3.286 3.928 ( 0.498 0.481 -6.514) 6.551 4.997 ( -1.497 -2.646 -7.075) 7.701 5.174 ( -1.646 -0.619 2.675) 3.201 5.773 ( 0.314 2.589 -7.849) 8.270 5.940 ( 7.552 4.427 1.604) 8.900 6.287 ( -5.791 -4.853 -5.024) 9.074 6.943 ( 0.341 0.253 -10.112) 10.121 15.215 ( -1.964 -2.062 -8.666) 9.121 16.358 ( -0.461 -0.095 0.537) 0.714 16.900 ( 0.019 0.072 -1.247) 1.249 17.447 ( 0.382 0.230 -3.268) 3.299 17.602 ( 0.604 0.454 4.619) 4.680 ======================= Grid point 266 (139/169) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 2.410 7.868 0.000) 8.229 0.672 ( -0.140 8.724 0.000) 8.725 0.827 ( -1.520 8.913 0.000) 9.042 2.106 ( 1.208 -11.257 -0.000) 11.322 2.748 ( -0.277 2.088 0.000) 2.106 3.487 ( 0.828 -1.789 -0.000) 1.972 4.019 ( -3.405 -0.657 0.000) 3.468 4.061 ( 2.781 -1.128 -0.000) 3.001 4.069 ( -0.907 -6.558 -0.000) 6.620 4.457 ( 0.373 3.426 0.000) 3.446 5.448 ( 1.799 6.693 0.000) 6.930 6.114 ( -0.715 -0.188 0.000) 0.739 6.641 ( -0.152 -3.016 -0.000) 3.019 13.396 ( -0.000 -0.060 -0.000) 0.060 16.395 ( 1.888 2.737 0.000) 3.325 16.729 ( -0.131 1.349 0.000) 1.355 17.435 ( -0.894 2.812 0.000) 2.951 17.917 ( -1.000 -3.421 -0.000) 3.565 ======================= Grid point 267 (140/169) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 1.763 4.615 0.000) 4.941 0.836 ( -0.171 6.144 0.000) 6.146 0.991 ( -0.207 6.447 0.000) 6.451 1.884 ( 0.426 -10.211 -0.000) 10.220 2.796 ( -0.946 3.434 0.000) 3.562 3.450 ( -1.751 -0.990 0.000) 2.012 3.931 ( -2.914 -0.330 0.000) 2.932 3.943 ( 3.710 -7.328 -0.000) 8.214 4.094 ( 2.743 -1.765 -0.000) 3.261 4.514 ( -1.185 2.710 0.000) 2.958 5.564 ( -4.576 6.852 0.000) 8.240 6.134 ( 2.319 0.234 -0.000) 2.331 6.567 ( 0.158 -3.604 -0.000) 3.608 13.395 ( 0.014 -0.031 -0.000) 0.034 16.487 ( 0.054 3.069 0.000) 3.070 16.755 ( -0.039 1.270 0.000) 1.271 17.455 ( -3.446 3.367 0.000) 4.818 17.842 ( 1.990 -3.965 -0.000) 4.436 ======================= Grid point 268 (141/169) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.075 5.000 0.000) 5.001 0.905 ( -2.631 2.782 0.000) 3.829 1.018 ( -4.211 -0.660 0.000) 4.262 1.746 ( 4.262 -5.668 -0.000) 7.092 2.836 ( -2.552 3.118 0.000) 4.029 3.393 ( -1.463 0.051 0.000) 1.464 3.903 ( -0.644 1.505 0.000) 1.637 3.921 ( 7.115 -6.025 -0.000) 9.324 4.101 ( 2.096 -2.427 -0.000) 3.207 4.526 ( -2.315 2.045 0.000) 3.088 5.571 ( -7.330 6.256 0.000) 9.637 6.183 ( 1.286 -0.504 -0.000) 1.381 6.519 ( 2.265 -2.465 -0.000) 3.348 13.395 ( 0.019 -0.019 -0.000) 0.027 16.506 ( -3.206 1.755 0.000) 3.655 16.775 ( -0.344 0.643 0.000) 0.729 17.443 ( -3.354 3.126 0.000) 4.585 17.841 ( 4.027 -2.554 -0.000) 4.768 ======================= Grid point 270 (142/169) ======================= q-point: ( 0.21 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -8.829 -3.566 0.000) 9.522 0.840 ( -6.060 0.081 0.000) 6.060 0.951 ( -2.831 1.948 0.000) 3.436 1.846 ( 9.435 0.450 -0.000) 9.446 2.808 ( -3.421 0.699 0.000) 3.492 3.417 ( 0.986 2.183 0.000) 2.395 3.962 ( 1.106 3.112 0.000) 3.302 3.972 ( 7.616 -4.129 -0.000) 8.663 4.078 ( 1.399 -3.275 -0.000) 3.561 4.506 ( -3.013 1.434 0.000) 3.337 5.529 ( -7.807 4.998 0.000) 9.270 6.154 ( -0.140 -2.437 -0.000) 2.441 6.565 ( 3.837 -0.124 -0.000) 3.839 13.395 ( 0.031 -0.014 -0.000) 0.034 16.445 ( -4.258 0.874 0.000) 4.347 16.762 ( -1.244 -0.132 0.000) 1.251 17.457 ( -2.234 3.093 0.000) 3.815 17.879 ( 4.083 -2.455 -0.000) 4.764 ======================= Grid point 274 (143/169) ======================= q-point: (-0.36 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -1.259 1.433 4.328) 4.730 1.307 ( 1.359 0.612 4.692) 4.923 1.662 ( -0.306 1.487 -7.360) 7.515 1.717 ( 0.317 -1.358 -10.125) 10.220 1.849 ( -0.076 -4.851 3.762) 6.139 2.976 ( -0.008 0.191 -2.180) 2.189 4.083 ( -0.017 2.852 4.984) 5.742 5.046 ( -0.014 -2.795 4.435) 5.242 5.060 ( 0.038 -3.933 4.827) 6.227 5.876 ( 0.675 5.488 -3.022) 6.301 5.894 ( -0.706 4.098 -3.100) 5.186 6.503 ( 0.044 -2.904 2.972) 4.156 6.671 ( -0.025 -2.728 18.907) 19.102 15.215 ( -0.008 0.050 18.177) 18.178 16.503 ( 0.038 1.559 -2.386) 2.850 16.904 ( 0.001 0.152 0.902) 0.915 17.447 ( -0.023 0.312 -1.942) 1.967 17.471 ( -0.006 -1.786 -2.137) 2.785 ======================= Grid point 288 (144/169) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -1.087 4.998 4.303) 6.684 1.118 ( 1.524 3.307 1.720) 4.027 1.711 ( -0.215 -7.741 2.819) 8.242 2.417 ( 0.651 -2.702 -19.100) 19.301 2.433 ( -0.377 -3.283 -18.602) 18.893 3.038 ( -0.205 1.163 -3.118) 3.334 3.393 ( 0.134 3.010 29.287) 29.442 4.764 ( -2.143 -2.283 14.449) 14.784 4.813 ( 1.933 -4.458 11.962) 12.911 5.481 ( 0.531 3.606 22.528) 22.821 5.783 ( -0.395 8.238 -0.446) 8.260 6.110 ( -0.080 -2.029 3.693) 4.215 6.505 ( 0.052 -4.577 1.426) 4.795 14.412 ( -0.043 -4.061 25.187) 25.512 16.522 ( 0.462 3.634 -1.396) 3.920 16.836 ( -0.071 0.719 1.692) 1.840 17.499 ( 0.308 1.602 -1.577) 2.269 17.628 ( -0.651 -3.195 -3.030) 4.451 ======================= Grid point 289 (145/169) ======================= q-point: ( 0.48 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -2.785 4.097 2.374) 5.493 1.168 ( -2.203 0.479 2.528) 3.387 1.605 ( 4.471 -4.193 3.888) 7.258 2.365 ( 0.183 -0.388 -20.461) 20.466 2.419 ( 2.714 -2.662 -19.250) 19.622 3.051 ( -0.610 0.733 -2.455) 2.634 3.431 ( -1.261 1.181 30.548) 30.597 4.695 ( -0.386 0.841 11.624) 11.661 4.803 ( 3.896 -4.232 13.149) 14.352 5.514 ( -2.653 2.423 24.132) 24.398 5.903 ( -4.946 4.930 3.714) 7.909 6.075 ( 0.953 -0.677 -2.368) 2.641 6.445 ( 3.676 -3.769 2.345) 5.763 14.367 ( 1.391 -1.368 24.998) 25.074 16.566 ( -2.466 2.186 -1.905) 3.807 16.845 ( -0.330 0.387 1.565) 1.646 17.509 ( -1.446 1.036 -1.551) 2.360 17.596 ( 2.727 -2.121 -2.793) 4.443 ======================= Grid point 304 (146/169) ======================= q-point: ( 0.33 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.741 6.684 2.048) 7.030 0.985 ( 0.868 6.106 0.528) 6.190 1.500 ( -0.067 4.721 50.285) 50.506 1.864 ( 0.946 -10.576 -0.053) 10.618 2.799 ( -0.174 3.207 -1.481) 3.537 3.322 ( 1.514 -3.930 -13.083) 13.744 3.563 ( -1.593 -4.593 -20.260) 20.835 4.141 ( 0.858 0.556 12.556) 12.598 4.329 ( -1.523 -4.275 17.678) 18.251 4.686 ( 0.596 1.500 14.434) 14.524 5.608 ( 1.076 7.887 0.200) 7.962 6.105 ( -0.689 0.125 -0.629) 0.941 6.567 ( 0.034 -3.988 0.258) 3.996 13.576 ( -0.018 -2.355 17.825) 17.980 16.467 ( 1.239 4.059 -0.304) 4.255 16.765 ( -0.168 1.275 0.729) 1.479 17.492 ( 0.053 2.754 -0.480) 2.796 17.813 ( -1.174 -4.067 -1.928) 4.652 ======================= Grid point 305 (147/169) ======================= q-point: ( 0.33 -0.24 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.204 5.616 1.679) 5.865 1.090 ( -1.876 2.856 0.113) 3.418 1.579 ( -1.249 3.441 49.743) 49.878 1.676 ( 2.417 -8.752 0.286) 9.084 2.878 ( -0.600 4.203 -1.292) 4.438 3.218 ( -3.228 -2.493 -17.501) 17.970 3.506 ( 4.927 -4.710 -18.423) 19.643 4.146 ( -1.357 -0.138 14.359) 14.423 4.254 ( 2.186 -2.367 15.884) 16.208 4.711 ( -0.325 0.627 13.827) 13.845 5.721 ( -5.917 7.570 0.098) 9.608 6.135 ( 2.295 0.303 -0.648) 2.404 6.484 ( 1.340 -4.428 0.500) 4.654 13.543 ( 0.111 -0.838 14.854) 14.878 16.553 ( -1.559 3.450 -0.630) 3.838 16.786 ( -0.183 0.971 0.622) 1.168 17.514 ( -3.132 2.453 -0.534) 4.014 17.745 ( 3.068 -3.502 -1.448) 4.876 ======================= Grid point 306 (148/169) ======================= q-point: ( 0.33 -0.24 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -4.299 -1.996 0.661) 4.786 1.017 ( -4.070 3.616 0.915) 5.521 1.580 ( -3.397 1.239 49.669) 49.800 1.665 ( 7.787 -2.266 0.632) 8.135 2.885 ( -4.059 0.592 -1.304) 4.304 3.193 ( 1.586 2.824 -17.520) 17.817 3.526 ( 5.716 -4.567 -18.851) 20.221 4.126 ( -0.654 0.992 14.823) 14.870 4.281 ( 3.701 -1.856 15.933) 16.463 4.705 ( -1.140 0.385 13.583) 13.636 5.707 ( -8.326 5.767 0.234) 10.131 6.148 ( 0.161 -2.077 -0.719) 2.204 6.481 ( 4.391 -1.374 0.530) 4.632 13.544 ( 0.853 -0.113 14.873) 14.897 16.537 ( -4.519 1.641 -0.596) 4.844 16.790 ( -0.798 0.181 0.598) 1.013 17.504 ( -2.431 2.691 -0.444) 3.653 17.768 ( 4.419 -2.712 -1.586) 5.421 ======================= Grid point 311 (149/169) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -0.000 -0.000 -8.463) 8.463 1.258 ( -0.000 -0.000 -8.463) 8.463 1.719 ( 0.000 0.000 10.535) 10.535 1.719 ( 0.000 0.000 10.535) 10.535 1.942 ( 0.000 0.000 8.819) 8.819 2.928 ( -0.000 -0.000 -2.612) 2.612 4.133 ( -0.000 -0.000 -3.069) 3.069 5.067 ( 0.000 0.000 1.117) 1.117 5.067 ( 0.000 0.000 1.117) 1.117 5.859 ( -0.000 -0.000 -4.769) 4.769 5.859 ( -0.000 -0.000 -4.769) 4.769 6.538 ( 0.000 0.000 3.478) 3.478 6.890 ( 0.000 0.000 5.740) 5.740 15.553 ( 0.000 0.000 15.504) 15.504 16.470 ( -0.000 -0.000 -2.504) 2.504 16.912 ( -0.000 -0.000 -0.111) 0.111 17.413 ( -0.000 -0.000 -1.787) 1.787 17.413 ( -0.000 -0.000 -1.787) 1.787 ======================= Grid point 326 (150/169) ======================= q-point: ( 0.60 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -1.491 3.333 4.505) 5.798 1.221 ( 1.659 1.730 3.428) 4.183 1.658 ( -0.176 -4.023 5.458) 6.782 1.999 ( -0.010 -1.782 -17.604) 17.694 2.010 ( 0.077 -2.748 -16.801) 17.024 3.017 ( -0.014 0.691 -2.111) 2.221 3.891 ( 0.001 2.597 15.628) 15.842 4.924 ( -2.514 -2.499 8.169) 8.905 4.930 ( 2.511 -3.017 8.520) 9.380 5.912 ( 3.122 6.461 3.702) 8.074 5.926 ( -3.239 6.315 -1.767) 7.314 6.233 ( 0.128 -5.294 22.164) 22.788 6.447 ( -0.015 -4.093 2.812) 4.965 14.819 ( -0.009 -1.356 22.637) 22.678 16.549 ( 0.063 2.146 -2.360) 3.190 16.880 ( -0.008 0.338 1.502) 1.540 17.487 ( 0.128 0.614 -2.090) 2.182 17.517 ( -0.174 -2.029 -2.475) 3.205 ======================= Grid point 340 (151/169) ======================= q-point: ( 0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -1.385 5.996 2.876) 6.793 1.097 ( 1.615 3.601 0.652) 4.000 1.666 ( 0.134 -9.055 1.695) 9.214 2.512 ( -0.101 4.296 34.268) 34.537 2.746 ( -0.147 1.045 -12.658) 12.701 2.945 ( 0.862 -4.449 -7.601) 8.850 3.154 ( -0.550 -2.057 -10.427) 10.642 4.455 ( 0.054 -0.147 16.696) 16.697 4.553 ( -0.430 -4.042 14.865) 15.411 5.045 ( 0.290 0.895 20.589) 20.611 5.788 ( 0.424 8.589 -0.047) 8.600 6.095 ( -0.505 -0.114 -0.570) 0.770 6.482 ( 0.113 -5.065 0.973) 5.159 13.928 ( -0.023 -2.951 23.755) 23.938 16.546 ( 0.516 4.274 -1.103) 4.445 16.808 ( -0.108 0.895 1.216) 1.513 17.527 ( 0.519 1.995 -1.256) 2.414 17.682 ( -0.915 -3.894 -2.445) 4.688 ======================= Grid point 341 (152/169) ======================= q-point: ( 0.44 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -2.231 4.603 1.750) 5.406 1.133 ( -3.264 0.599 1.188) 3.525 1.545 ( 5.363 -5.272 2.248) 7.849 2.565 ( -3.206 3.271 32.406) 32.728 2.779 ( 0.146 0.388 -21.521) 21.525 2.867 ( 1.604 -2.556 0.148) 3.021 3.136 ( 1.856 -1.531 -7.923) 8.280 4.441 ( -0.784 0.566 14.523) 14.555 4.519 ( 2.919 -2.492 15.770) 16.231 5.054 ( -0.446 0.284 21.168) 21.174 5.881 ( -6.967 6.554 0.204) 9.567 6.113 ( 1.143 -0.581 -1.551) 2.013 6.408 ( 3.774 -3.941 1.433) 5.642 13.895 ( 0.983 -0.970 22.712) 22.754 16.599 ( -2.793 2.477 -1.468) 4.011 16.819 ( -0.366 0.454 1.133) 1.274 17.537 ( -1.985 1.368 -1.252) 2.717 17.645 ( 3.301 -2.461 -2.198) 4.667 ======================= Grid point 356 (153/169) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -0.893 7.039 0.000) 7.095 0.839 ( -0.122 6.811 0.000) 6.812 0.985 ( 0.928 5.957 0.000) 6.029 1.867 ( 1.142 -10.916 -0.000) 10.976 2.811 ( -0.370 3.850 0.000) 3.868 3.458 ( 1.130 -0.971 -0.000) 1.489 3.912 ( -0.955 -8.062 -0.000) 8.118 4.002 ( -3.528 -0.953 0.000) 3.654 4.030 ( 3.064 -1.680 -0.000) 3.494 4.524 ( 0.216 2.745 0.000) 2.753 5.606 ( 1.216 7.971 0.000) 8.064 6.112 ( -0.757 0.033 0.000) 0.758 6.565 ( 0.046 -4.096 -0.000) 4.097 13.395 ( -0.000 -0.031 -0.000) 0.031 16.470 ( 1.266 4.203 0.000) 4.389 16.758 ( -0.175 1.352 0.000) 1.363 17.496 ( 0.068 2.861 0.000) 2.861 17.832 ( -1.246 -4.404 -0.000) 4.577 ======================= Grid point 357 (154/169) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.212 5.876 0.000) 5.880 0.947 ( -1.315 4.177 0.000) 4.380 1.090 ( -1.897 2.774 0.000) 3.361 1.674 ( 2.496 -9.075 -0.000) 9.413 2.887 ( -2.008 4.885 0.000) 5.281 3.433 ( -1.830 -0.616 0.000) 1.930 3.782 ( 5.241 -7.535 -0.000) 9.178 3.930 ( -1.882 0.256 0.000) 1.900 4.050 ( 2.574 -2.225 -0.000) 3.403 4.563 ( -1.088 1.833 0.000) 2.132 5.720 ( -5.954 7.547 0.000) 9.613 6.141 ( 2.309 0.350 -0.000) 2.335 6.480 ( 1.318 -4.514 -0.000) 4.703 13.394 ( 0.009 -0.009 -0.000) 0.013 16.559 ( -1.567 3.545 0.000) 3.875 16.780 ( -0.190 1.017 0.000) 1.035 17.519 ( -3.302 2.547 0.000) 4.170 17.760 ( 3.184 -3.648 -0.000) 4.842 ======================= Grid point 358 (155/169) ======================= q-point: ( 0.29 -0.29 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -4.064 1.306 0.000) 4.268 0.957 ( -4.327 -2.304 0.000) 4.902 1.009 ( -4.097 3.943 0.000) 5.686 1.660 ( 7.891 -2.338 -0.000) 8.230 2.895 ( -4.545 2.038 0.000) 4.981 3.409 ( -0.257 1.495 0.000) 1.517 3.800 ( 8.238 -4.964 -0.000) 9.618 3.943 ( 0.557 2.186 0.000) 2.256 4.043 ( 1.822 -2.915 -0.000) 3.438 4.560 ( -2.023 1.117 0.000) 2.311 5.705 ( -8.403 5.807 0.000) 10.215 6.155 ( 0.158 -2.089 -0.000) 2.095 6.476 ( 4.466 -1.350 -0.000) 4.666 13.394 ( 0.009 -0.009 -0.000) 0.013 16.543 ( -4.636 1.652 0.000) 4.922 16.784 ( -0.835 0.187 0.000) 0.855 17.508 ( -2.536 2.832 0.000) 3.801 17.784 ( 4.618 -2.804 -0.000) 5.403 ======================= Grid point 363 (156/169) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 0.000 3.004) 3.004 1.312 ( 0.000 0.000 3.004) 3.004 1.703 ( -0.000 -0.000 -9.320) 9.320 1.703 ( -0.000 -0.000 -9.320) 9.320 1.772 ( 0.000 0.000 8.712) 8.712 2.978 ( -0.000 -0.000 -2.517) 2.517 4.116 ( 0.000 0.000 5.024) 5.024 5.015 ( 0.000 0.000 4.332) 4.332 5.015 ( 0.000 0.000 4.332) 4.332 5.940 ( -0.000 -0.000 -3.752) 3.752 5.940 ( -0.000 -0.000 -3.752) 3.752 6.467 ( 0.000 0.000 3.793) 3.793 6.639 ( 0.000 0.000 19.850) 19.850 15.217 ( 0.000 0.000 19.329) 19.329 16.521 ( -0.000 -0.000 -2.717) 2.717 16.906 ( 0.000 0.000 0.787) 0.787 17.451 ( -0.000 -0.000 -2.115) 2.115 17.451 ( -0.000 -0.000 -2.115) 2.115 ======================= Grid point 380 (157/169) ======================= q-point: ( 0.55 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.947 4.957 2.904) 5.822 1.175 ( 1.105 1.940 1.494) 2.687 1.555 ( -0.120 -6.483 4.736) 8.029 2.373 ( 0.434 -1.381 -20.585) 20.636 2.378 ( -0.394 -1.807 -20.417) 20.500 3.059 ( -0.034 0.727 -2.274) 2.388 3.444 ( 0.022 1.692 31.264) 31.310 4.724 ( -0.758 -1.359 12.380) 12.478 4.737 ( 0.727 -2.559 11.557) 11.859 5.543 ( 0.057 2.083 27.265) 27.345 5.957 ( 0.086 7.442 -1.150) 7.531 6.072 ( -0.172 -1.412 -0.268) 1.447 6.397 ( 0.045 -5.237 2.280) 5.712 14.353 ( -0.006 -1.688 24.949) 25.006 16.593 ( 0.079 2.696 -2.112) 3.426 16.849 ( -0.019 0.461 1.530) 1.598 17.526 ( 0.315 0.892 -1.974) 2.189 17.564 ( -0.369 -2.450 -2.377) 3.433 ======================= Grid point 394 (158/169) ======================= q-point: ( 0.40 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -1.965 6.640 1.439) 7.073 1.089 ( 2.009 3.690 0.253) 4.209 1.593 ( -0.052 3.855 49.864) 50.013 1.645 ( 0.356 -9.811 0.531) 9.831 2.887 ( -0.266 4.973 -3.214) 5.927 3.253 ( 1.242 -2.592 -16.206) 16.459 3.450 ( -1.064 -5.854 -18.272) 19.217 4.152 ( 0.981 0.384 13.668) 13.709 4.243 ( -1.245 -3.562 16.887) 17.303 4.712 ( 0.228 0.925 13.232) 13.266 5.787 ( 0.623 8.713 0.088) 8.735 6.109 ( -0.623 0.189 -0.625) 0.903 6.468 ( 0.140 -5.331 0.467) 5.353 13.543 ( -0.007 -0.994 14.773) 14.807 16.563 ( 0.548 4.678 -0.619) 4.751 16.790 ( -0.131 1.003 0.604) 1.179 17.546 ( 0.665 2.253 -0.699) 2.451 17.720 ( -1.102 -4.424 -1.375) 4.762 ======================= Grid point 395 (159/169) ======================= q-point: ( 0.40 -0.32 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -1.844 5.302 1.015) 5.704 1.118 ( -3.909 0.232 0.405) 3.936 1.516 ( 5.817 -5.797 0.961) 8.268 1.638 ( -1.919 1.944 49.749) 49.824 2.969 ( -3.292 3.718 -2.896) 5.749 3.186 ( -0.989 -0.128 -19.298) 19.323 3.397 ( 5.923 -5.188 -16.809) 18.562 4.145 ( -1.051 0.229 15.321) 15.359 4.212 ( 2.664 -1.694 15.439) 15.759 4.722 ( -0.470 0.345 12.682) 12.695 5.879 ( -7.296 6.803 0.074) 9.976 6.135 ( 1.182 -0.550 -0.753) 1.506 6.388 ( 3.875 -4.086 0.658) 5.669 13.532 ( 0.317 -0.313 13.763) 13.770 16.622 ( -2.999 2.658 -0.806) 4.087 16.802 ( -0.378 0.489 0.560) 0.834 17.556 ( -2.337 1.572 -0.701) 2.902 17.678 ( 3.703 -2.698 -1.217) 4.741 ======================= Grid point 416 (160/169) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 0.000 3.171) 3.171 1.240 ( 0.000 0.000 3.171) 3.171 1.610 ( 0.000 0.000 7.933) 7.933 1.979 ( -0.000 -0.000 -17.612) 17.612 1.979 ( -0.000 -0.000 -17.612) 17.612 3.025 ( -0.000 -0.000 -2.330) 2.330 3.920 ( 0.000 0.000 15.996) 15.996 4.897 ( 0.000 0.000 7.922) 7.922 4.897 ( 0.000 0.000 7.922) 7.922 6.005 ( -0.000 -0.000 -2.977) 2.977 6.005 ( -0.000 -0.000 -2.977) 2.977 6.151 ( 0.000 0.000 29.312) 29.312 6.393 ( 0.000 0.000 3.816) 3.816 14.805 ( 0.000 0.000 23.110) 23.110 16.574 ( -0.000 -0.000 -2.700) 2.700 16.884 ( 0.000 0.000 1.411) 1.411 17.493 ( -0.000 -0.000 -2.256) 2.256 17.493 ( -0.000 -0.000 -2.256) 2.256 ======================= Grid point 437 (161/169) ======================= q-point: ( 0.51 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -1.084 6.203 1.943) 6.590 1.156 ( 1.232 1.884 0.664) 2.347 1.482 ( -0.094 -7.908 2.760) 8.376 2.608 ( -0.017 4.435 34.338) 34.623 2.770 ( -0.225 0.998 -18.983) 19.011 2.849 ( 0.349 -4.423 -8.104) 9.239 3.117 ( -0.101 -1.343 -4.548) 4.743 4.455 ( 0.266 0.071 15.063) 15.065 4.483 ( -0.321 -2.401 14.588) 14.788 5.058 ( 0.043 0.340 21.593) 21.596 5.971 ( 0.270 8.203 -0.397) 8.217 6.093 ( -0.345 -0.061 -1.248) 1.296 6.360 ( 0.079 -6.120 1.487) 6.298 13.885 ( -0.003 -1.184 22.373) 22.404 16.629 ( 0.090 3.135 -1.615) 3.528 16.823 ( -0.029 0.523 1.120) 1.237 17.561 ( 0.484 1.119 -1.553) 1.975 17.606 ( -0.544 -2.864 -1.879) 3.469 ======================= Grid point 451 (162/169) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -2.252 6.876 0.000) 7.236 0.962 ( -0.059 4.613 0.000) 4.614 1.087 ( 2.201 3.627 0.000) 4.243 1.642 ( 0.453 -10.052 -0.000) 10.063 2.914 ( -0.313 5.649 0.000) 5.658 3.444 ( 1.083 -0.324 -0.000) 1.130 3.729 ( -0.837 -8.805 -0.000) 8.845 3.981 ( -2.758 -0.969 0.000) 2.923 3.994 ( 2.561 -1.571 -0.000) 3.004 4.573 ( 0.079 1.833 0.000) 1.834 5.786 ( 0.669 8.735 0.000) 8.761 6.115 ( -0.649 0.198 0.000) 0.678 6.464 ( 0.150 -5.413 -0.000) 5.415 13.394 ( -0.000 -0.004 -0.000) 0.004 16.569 ( 0.559 4.816 0.000) 4.848 16.784 ( -0.140 1.041 0.000) 1.051 17.553 ( 0.717 2.343 0.000) 2.451 17.733 ( -1.171 -4.625 -0.000) 4.771 ======================= Grid point 452 (163/169) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -1.737 5.625 0.000) 5.888 1.014 ( -2.039 2.074 0.000) 2.908 1.114 ( -4.090 0.036 0.000) 4.090 1.510 ( 5.918 -5.954 -0.000) 8.394 2.992 ( -4.131 4.436 0.000) 6.061 3.426 ( -1.218 0.112 0.000) 1.223 3.632 ( 6.985 -6.149 -0.000) 9.306 3.942 ( -0.482 0.858 0.000) 0.984 4.003 ( 1.852 -2.115 -0.000) 2.811 4.592 ( -0.975 0.932 0.000) 1.349 5.878 ( -7.347 6.837 0.000) 10.036 6.142 ( 1.186 -0.535 -0.000) 1.301 6.382 ( 3.907 -4.135 -0.000) 5.688 13.394 ( -0.001 0.001 0.000) 0.001 16.629 ( -3.069 2.718 0.000) 4.100 16.797 ( -0.380 0.501 0.000) 0.628 17.563 ( -2.459 1.641 0.000) 2.956 17.690 ( 3.850 -2.784 -0.000) 4.751 ======================= Grid point 473 (164/169) ======================= q-point: ( 0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 0.000 1.501) 1.501 1.197 ( 0.000 0.000 1.501) 1.501 1.470 ( 0.000 0.000 6.330) 6.330 2.358 ( -0.000 -0.000 -21.142) 21.142 2.358 ( -0.000 -0.000 -21.142) 21.142 3.067 ( -0.000 -0.000 -2.006) 2.006 3.462 ( 0.000 0.000 32.105) 32.105 4.709 ( 0.000 0.000 11.462) 11.462 4.709 ( 0.000 0.000 11.462) 11.462 5.566 ( 0.000 0.000 29.492) 29.492 6.056 ( -0.000 -0.000 -2.253) 2.253 6.056 ( -0.000 -0.000 -2.253) 2.253 6.322 ( 0.000 0.000 3.457) 3.457 14.335 ( 0.000 0.000 24.870) 24.870 16.624 ( -0.000 -0.000 -2.410) 2.410 16.855 ( 0.000 0.000 1.483) 1.483 17.536 ( -0.000 -0.000 -2.120) 2.120 17.536 ( -0.000 -0.000 -2.120) 2.120 ======================= Grid point 497 (165/169) ======================= q-point: ( 0.47 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -1.410 6.910 0.976) 7.119 1.147 ( 1.571 1.788 0.292) 2.398 1.446 ( -0.110 -8.661 1.120) 8.734 1.659 ( -0.008 2.193 49.985) 50.033 3.009 ( -0.189 6.273 -4.889) 7.955 3.211 ( 0.695 -1.373 -18.686) 18.750 3.315 ( -0.517 -6.662 -15.947) 17.290 4.158 ( 0.646 0.196 14.905) 14.920 4.182 ( -0.686 -2.020 15.885) 16.027 4.726 ( 0.033 0.413 12.297) 12.304 5.974 ( 0.292 8.583 -0.018) 8.588 6.113 ( -0.375 0.150 -0.708) 0.815 6.339 ( 0.101 -6.597 0.683) 6.633 13.529 ( -0.001 -0.379 13.456) 13.462 16.654 ( 0.099 3.413 -0.883) 3.526 16.807 ( -0.038 0.551 0.558) 0.785 17.585 ( 0.604 1.269 -0.858) 1.647 17.635 ( -0.668 -3.165 -1.042) 3.398 ======================= Grid point 533 (166/169) ======================= q-point: ( 0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.000 0.000 0.740) 0.740 1.176 ( 0.000 0.000 0.740) 0.740 1.369 ( 0.000 0.000 4.005) 4.005 2.675 ( 0.000 0.000 48.249) 48.249 2.782 ( -0.000 -0.000 -22.198) 22.198 2.782 ( -0.000 -0.000 -22.198) 22.198 3.101 ( -0.000 -0.000 -1.502) 1.502 4.456 ( 0.000 0.000 14.486) 14.486 4.456 ( 0.000 0.000 14.486) 14.486 5.061 ( 0.000 0.000 21.952) 21.952 6.092 ( -0.000 -0.000 -1.509) 1.509 6.092 ( -0.000 -0.000 -1.509) 1.509 6.262 ( 0.000 0.000 2.662) 2.662 13.873 ( 0.000 0.000 21.956) 21.956 16.665 ( -0.000 -0.000 -1.831) 1.831 16.829 ( 0.000 0.000 1.101) 1.101 17.573 ( -0.000 -0.000 -1.663) 1.663 17.573 ( -0.000 -0.000 -1.663) 1.663 ======================= Grid point 556 (167/169) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.010 2.312 0.000) 2.312 1.045 ( -1.572 7.136 0.000) 7.307 1.144 ( 1.730 1.751 0.000) 2.461 1.438 ( -0.108 -8.862 -0.000) 8.862 3.045 ( -0.119 6.198 0.000) 6.199 3.441 ( 0.660 -0.030 -0.000) 0.661 3.546 ( -0.550 -7.857 -0.000) 7.876 3.963 ( -1.430 -0.609 0.000) 1.554 3.967 ( 1.399 -0.934 -0.000) 1.683 4.603 ( 0.011 0.899 0.000) 0.899 5.974 ( 0.292 8.678 0.000) 8.683 6.119 ( -0.378 0.178 0.000) 0.418 6.333 ( 0.109 -6.730 -0.000) 6.731 13.394 ( -0.000 0.006 0.000) 0.006 16.663 ( 0.103 3.507 0.000) 3.508 16.802 ( -0.042 0.559 0.000) 0.560 17.593 ( 0.647 1.322 0.000) 1.472 17.645 ( -0.713 -3.275 -0.000) 3.352 ======================= Grid point 592 (168/169) ======================= q-point: ( 0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 0.000 0.342) 0.342 1.166 ( 0.000 0.000 0.342) 0.342 1.315 ( 0.000 0.000 1.732) 1.732 1.683 ( 0.000 0.000 50.223) 50.223 3.124 ( -0.000 -0.000 -0.812) 0.812 3.196 ( -0.000 -0.000 -19.670) 19.670 3.196 ( -0.000 -0.000 -19.670) 19.670 4.160 ( 0.000 0.000 15.409) 15.409 4.160 ( 0.000 0.000 15.409) 15.409 4.730 ( 0.000 0.000 11.941) 11.941 6.114 ( -0.000 -0.000 -0.753) 0.753 6.114 ( -0.000 -0.000 -0.753) 0.753 6.221 ( 0.000 0.000 1.460) 1.460 13.525 ( 0.000 0.000 13.080) 13.080 16.693 ( -0.000 -0.000 -0.994) 0.994 16.813 ( 0.000 0.000 0.551) 0.551 17.599 ( -0.000 -0.000 -0.917) 0.917 17.599 ( -0.000 -0.000 -0.917) 0.917 ======================= Grid point 652 (169/169) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.000 0.000 0.000) 0.000 1.163 ( -0.000 -0.000 -0.000) 0.000 1.163 ( -0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 3.132 ( -0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 -0.000) 0.000 3.441 ( -0.000 0.000 0.000) 0.000 3.956 ( -0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 6.122 ( -0.000 -0.000 0.000) 0.000 6.122 ( -0.000 0.000 0.000) 0.000 6.207 ( 0.000 0.000 -0.000) 0.000 13.394 ( 0.000 0.000 0.000) 0.000 16.703 ( -0.000 0.000 0.000) 0.000 16.808 ( 0.000 0.000 0.000) 0.000 17.608 ( 0.000 0.000 0.000) 0.000 17.608 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21168 10.0 18.492 18.492 32.107 0.000 0.000 0.000 3/21168 20.0 4.345 4.345 28.156 0.000 0.000 0.000 3/21168 30.0 2.209 2.209 23.637 0.000 0.000 0.000 3/21168 40.0 1.504 1.504 19.217 0.000 0.000 0.000 3/21168 50.0 1.171 1.171 15.984 0.000 0.000 0.000 3/21168 60.0 0.981 0.981 13.646 0.000 0.000 0.000 3/21168 70.0 0.857 0.857 11.905 0.000 0.000 0.000 3/21168 80.0 0.769 0.769 10.568 0.000 0.000 0.000 3/21168 90.0 0.703 0.703 9.512 0.000 0.000 0.000 3/21168 100.0 0.651 0.651 8.660 0.000 0.000 0.000 3/21168 110.0 0.609 0.609 7.959 0.000 0.000 0.000 3/21168 120.0 0.575 0.575 7.372 0.000 0.000 0.000 3/21168 130.0 0.547 0.547 6.873 0.000 0.000 0.000 3/21168 140.0 0.523 0.523 6.444 0.000 0.000 0.000 3/21168 150.0 0.503 0.503 6.070 0.000 0.000 0.000 3/21168 160.0 0.485 0.485 5.741 0.000 0.000 0.000 3/21168 170.0 0.469 0.469 5.449 0.000 0.000 0.000 3/21168 180.0 0.455 0.455 5.187 0.000 0.000 0.000 3/21168 190.0 0.442 0.442 4.951 0.000 0.000 0.000 3/21168 200.0 0.430 0.430 4.736 0.000 0.000 0.000 3/21168 210.0 0.419 0.419 4.540 0.000 0.000 0.000 3/21168 220.0 0.408 0.408 4.360 0.000 0.000 0.000 3/21168 230.0 0.398 0.398 4.195 0.000 0.000 0.000 3/21168 240.0 0.389 0.389 4.041 0.000 0.000 0.000 3/21168 250.0 0.380 0.380 3.899 0.000 0.000 0.000 3/21168 260.0 0.371 0.371 3.766 0.000 0.000 0.000 3/21168 270.0 0.363 0.363 3.643 0.000 0.000 0.000 3/21168 280.0 0.355 0.355 3.527 0.000 0.000 0.000 3/21168 290.0 0.347 0.347 3.418 0.000 0.000 0.000 3/21168 300.0 0.339 0.339 3.315 0.000 0.000 0.000 3/21168 310.0 0.332 0.332 3.219 0.000 0.000 0.000 3/21168 320.0 0.325 0.325 3.128 0.000 0.000 0.000 3/21168 330.0 0.318 0.318 3.042 0.000 0.000 0.000 3/21168 340.0 0.312 0.312 2.960 0.000 0.000 0.000 3/21168 350.0 0.305 0.305 2.883 0.000 0.000 0.000 3/21168 360.0 0.299 0.299 2.809 0.000 0.000 0.000 3/21168 370.0 0.293 0.293 2.739 0.000 0.000 0.000 3/21168 380.0 0.288 0.288 2.673 0.000 0.000 0.000 3/21168 390.0 0.282 0.282 2.609 0.000 0.000 0.000 3/21168 400.0 0.277 0.277 2.548 0.000 0.000 0.000 3/21168 410.0 0.272 0.272 2.490 0.000 0.000 0.000 3/21168 420.0 0.267 0.267 2.435 0.000 0.000 0.000 3/21168 430.0 0.262 0.262 2.382 0.000 0.000 0.000 3/21168 440.0 0.257 0.257 2.331 0.000 0.000 0.000 3/21168 450.0 0.252 0.252 2.282 0.000 0.000 0.000 3/21168 460.0 0.248 0.248 2.236 0.000 0.000 0.000 3/21168 470.0 0.244 0.244 2.191 0.000 0.000 0.000 3/21168 480.0 0.240 0.240 2.148 0.000 0.000 0.000 3/21168 490.0 0.236 0.236 2.106 0.000 0.000 0.000 3/21168 500.0 0.232 0.232 2.066 0.000 0.000 0.000 3/21168 510.0 0.228 0.228 2.027 0.000 0.000 0.000 3/21168 520.0 0.224 0.224 1.990 0.000 0.000 0.000 3/21168 530.0 0.221 0.221 1.954 0.000 0.000 0.000 3/21168 540.0 0.217 0.217 1.920 0.000 0.000 0.000 3/21168 550.0 0.214 0.214 1.886 0.000 0.000 0.000 3/21168 560.0 0.210 0.210 1.854 0.000 0.000 0.000 3/21168 570.0 0.207 0.207 1.823 0.000 0.000 0.000 3/21168 580.0 0.204 0.204 1.793 0.000 0.000 0.000 3/21168 590.0 0.201 0.201 1.763 0.000 0.000 0.000 3/21168 600.0 0.198 0.198 1.735 0.000 0.000 0.000 3/21168 610.0 0.195 0.195 1.708 0.000 0.000 0.000 3/21168 620.0 0.192 0.192 1.681 0.000 0.000 0.000 3/21168 630.0 0.190 0.190 1.655 0.000 0.000 0.000 3/21168 640.0 0.187 0.187 1.630 0.000 0.000 0.000 3/21168 650.0 0.185 0.185 1.606 0.000 0.000 0.000 3/21168 660.0 0.182 0.182 1.582 0.000 0.000 0.000 3/21168 670.0 0.180 0.180 1.560 0.000 0.000 0.000 3/21168 680.0 0.177 0.177 1.537 0.000 0.000 0.000 3/21168 690.0 0.175 0.175 1.516 0.000 0.000 0.000 3/21168 700.0 0.173 0.173 1.495 0.000 0.000 0.000 3/21168 710.0 0.170 0.170 1.474 0.000 0.000 0.000 3/21168 720.0 0.168 0.168 1.454 0.000 0.000 0.000 3/21168 730.0 0.166 0.166 1.435 0.000 0.000 0.000 3/21168 740.0 0.164 0.164 1.416 0.000 0.000 0.000 3/21168 750.0 0.162 0.162 1.397 0.000 0.000 0.000 3/21168 760.0 0.160 0.160 1.380 0.000 0.000 0.000 3/21168 770.0 0.158 0.158 1.362 0.000 0.000 0.000 3/21168 780.0 0.156 0.156 1.345 0.000 0.000 0.000 3/21168 790.0 0.154 0.154 1.328 0.000 0.000 0.000 3/21168 800.0 0.153 0.153 1.312 0.000 0.000 0.000 3/21168 810.0 0.151 0.151 1.296 0.000 0.000 0.000 3/21168 820.0 0.149 0.149 1.281 0.000 0.000 0.000 3/21168 830.0 0.148 0.148 1.266 0.000 0.000 0.000 3/21168 840.0 0.146 0.146 1.251 0.000 0.000 0.000 3/21168 850.0 0.144 0.144 1.236 0.000 0.000 0.000 3/21168 860.0 0.143 0.143 1.222 0.000 0.000 0.000 3/21168 870.0 0.141 0.141 1.209 0.000 0.000 0.000 3/21168 880.0 0.140 0.140 1.195 0.000 0.000 0.000 3/21168 890.0 0.138 0.138 1.182 0.000 0.000 0.000 3/21168 900.0 0.137 0.137 1.169 0.000 0.000 0.000 3/21168 910.0 0.135 0.135 1.156 0.000 0.000 0.000 3/21168 920.0 0.134 0.134 1.144 0.000 0.000 0.000 3/21168 930.0 0.133 0.133 1.132 0.000 0.000 0.000 3/21168 940.0 0.131 0.131 1.120 0.000 0.000 0.000 3/21168 950.0 0.130 0.130 1.108 0.000 0.000 0.000 3/21168 960.0 0.129 0.129 1.097 0.000 0.000 0.000 3/21168 970.0 0.127 0.127 1.086 0.000 0.000 0.000 3/21168 980.0 0.126 0.126 1.075 0.000 0.000 0.000 3/21168 990.0 0.125 0.125 1.064 0.000 0.000 0.000 3/21168 1000.0 0.124 0.124 1.054 0.000 0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m17168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:32:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|