----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/m (10) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.993677650913217 0.000000000000000 0.000000000000000 b 0.000000000000000 4.481420140000000 0.000000000000000 c -0.042572092166321 0.000000000000000 7.827067549000255 Atomic positions (fractional): *1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 *2 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 *3 I 0.74648629029295 0.00000000000000 0.65758231629877 126.904 *4 I 0.73973304633638 0.50000000000000 0.17680267152721 126.904 5 I 0.26026695366362 0.50000000000000 0.82319732847279 126.904 6 I 0.25351370970705 0.00000000000000 0.34241768370123 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.993677650913218 0.000000000000000 0.000000000000000 b 0.000000000000000 4.481420140000000 0.000000000000000 c -0.042572092166321 0.000000000000000 7.827067549000255 Atomic positions (fractional): *1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 *2 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 2 *3 I 0.74648629029295 0.00000000000000 0.65758231629877 126.904 > 3 *4 I 0.73973304633638 0.50000000000000 0.17680267152721 126.904 > 4 5 I 0.26026695366362 0.50000000000000 0.82319732847279 126.904 > 5 6 I 0.25351370970705 0.00000000000000 0.34241768370123 126.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.981032952739653 0.000000000000000 0.000000000000000 b 0.000000000000000 17.925680560000000 0.000000000000000 c -0.085144184332642 0.000000000000000 15.654135098000509 Atomic positions (fractional): *1 Ca 0.00000000000000 0.12500000000000 0.25000000000000 40.078 > 1 2 Ca 0.33333333333333 0.12500000000000 0.25000000000000 40.078 > 1 3 Ca 0.66666666666667 0.12500000000000 0.25000000000000 40.078 > 1 4 Ca 0.00000000000000 0.37500000000000 0.25000000000000 40.078 > 1 5 Ca 0.33333333333333 0.37500000000000 0.25000000000000 40.078 > 1 6 Ca 0.66666666666667 0.37500000000000 0.25000000000000 40.078 > 1 7 Ca 0.00000000000000 0.62500000000000 0.25000000000000 40.078 > 1 8 Ca 0.33333333333333 0.62500000000000 0.25000000000000 40.078 > 1 9 Ca 0.66666666666667 0.62500000000000 0.25000000000000 40.078 > 1 10 Ca 0.00000000000000 0.87500000000000 0.25000000000000 40.078 > 1 11 Ca 0.33333333333333 0.87500000000000 0.25000000000000 40.078 > 1 12 Ca 0.66666666666667 0.87500000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.12500000000000 0.75000000000000 40.078 > 1 14 Ca 0.33333333333333 0.12500000000000 0.75000000000000 40.078 > 1 15 Ca 0.66666666666667 0.12500000000000 0.75000000000000 40.078 > 1 16 Ca 0.00000000000000 0.37500000000000 0.75000000000000 40.078 > 1 17 Ca 0.33333333333333 0.37500000000000 0.75000000000000 40.078 > 1 18 Ca 0.66666666666667 0.37500000000000 0.75000000000000 40.078 > 1 19 Ca 0.00000000000000 0.62500000000000 0.75000000000000 40.078 > 1 20 Ca 0.33333333333333 0.62500000000000 0.75000000000000 40.078 > 1 21 Ca 0.66666666666667 0.62500000000000 0.75000000000000 40.078 > 1 22 Ca 0.00000000000000 0.87500000000000 0.75000000000000 40.078 > 1 23 Ca 0.33333333333333 0.87500000000000 0.75000000000000 40.078 > 1 24 Ca 0.66666666666667 0.87500000000000 0.75000000000000 40.078 > 1 *25 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 2 26 Pb 0.33333333333333 0.00000000000000 0.00000000000000 207.200 > 2 27 Pb 0.66666666666667 0.00000000000000 0.00000000000000 207.200 > 2 28 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 2 29 Pb 0.33333333333333 0.25000000000000 0.00000000000000 207.200 > 2 30 Pb 0.66666666666667 0.25000000000000 0.00000000000000 207.200 > 2 31 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 2 32 Pb 0.33333333333333 0.50000000000000 0.00000000000000 207.200 > 2 33 Pb 0.66666666666667 0.50000000000000 0.00000000000000 207.200 > 2 34 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 2 35 Pb 0.33333333333333 0.75000000000000 0.00000000000000 207.200 > 2 36 Pb 0.66666666666667 0.75000000000000 0.00000000000000 207.200 > 2 37 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 2 38 Pb 0.33333333333333 0.00000000000000 0.50000000000000 207.200 > 2 39 Pb 0.66666666666667 0.00000000000000 0.50000000000000 207.200 > 2 40 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 2 41 Pb 0.33333333333333 0.25000000000000 0.50000000000000 207.200 > 2 42 Pb 0.66666666666667 0.25000000000000 0.50000000000000 207.200 > 2 43 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 2 44 Pb 0.33333333333333 0.50000000000000 0.50000000000000 207.200 > 2 45 Pb 0.66666666666667 0.50000000000000 0.50000000000000 207.200 > 2 46 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 2 47 Pb 0.33333333333333 0.75000000000000 0.50000000000000 207.200 > 2 48 Pb 0.66666666666667 0.75000000000000 0.50000000000000 207.200 > 2 *49 I 0.24882876343098 0.00000000000000 0.32879115814938 126.904 > 3 50 I 0.58216209676432 0.00000000000000 0.32879115814938 126.904 > 3 51 I 0.91549543009765 0.00000000000000 0.32879115814938 126.904 > 3 52 I 0.24882876343098 0.25000000000000 0.32879115814938 126.904 > 3 53 I 0.58216209676432 0.25000000000000 0.32879115814938 126.904 > 3 54 I 0.91549543009765 0.25000000000000 0.32879115814938 126.904 > 3 55 I 0.24882876343098 0.50000000000000 0.32879115814938 126.904 > 3 56 I 0.58216209676432 0.50000000000000 0.32879115814938 126.904 > 3 57 I 0.91549543009765 0.50000000000000 0.32879115814938 126.904 > 3 58 I 0.24882876343098 0.75000000000000 0.32879115814938 126.904 > 3 59 I 0.58216209676432 0.75000000000000 0.32879115814938 126.904 > 3 60 I 0.91549543009765 0.75000000000000 0.32879115814938 126.904 > 3 61 I 0.24882876343098 0.00000000000000 0.82879115814938 126.904 > 3 62 I 0.58216209676432 0.00000000000000 0.82879115814938 126.904 > 3 63 I 0.91549543009765 0.00000000000000 0.82879115814938 126.904 > 3 64 I 0.24882876343098 0.25000000000000 0.82879115814938 126.904 > 3 65 I 0.58216209676432 0.25000000000000 0.82879115814938 126.904 > 3 66 I 0.91549543009765 0.25000000000000 0.82879115814938 126.904 > 3 67 I 0.24882876343098 0.50000000000000 0.82879115814938 126.904 > 3 68 I 0.58216209676432 0.50000000000000 0.82879115814938 126.904 > 3 69 I 0.91549543009765 0.50000000000000 0.82879115814938 126.904 > 3 70 I 0.24882876343098 0.75000000000000 0.82879115814938 126.904 > 3 71 I 0.58216209676432 0.75000000000000 0.82879115814938 126.904 > 3 72 I 0.91549543009765 0.75000000000000 0.82879115814938 126.904 > 3 *73 I 0.24657768211213 0.12500000000000 0.08840133576361 126.904 > 4 74 I 0.57991101544546 0.12500000000000 0.08840133576361 126.904 > 4 75 I 0.91324434877879 0.12500000000000 0.08840133576361 126.904 > 4 76 I 0.24657768211213 0.37500000000000 0.08840133576361 126.904 > 4 77 I 0.57991101544546 0.37500000000000 0.08840133576361 126.904 > 4 78 I 0.91324434877879 0.37500000000000 0.08840133576361 126.904 > 4 79 I 0.24657768211213 0.62500000000000 0.08840133576361 126.904 > 4 80 I 0.57991101544546 0.62500000000000 0.08840133576361 126.904 > 4 81 I 0.91324434877879 0.62500000000000 0.08840133576361 126.904 > 4 82 I 0.24657768211213 0.87500000000000 0.08840133576361 126.904 > 4 83 I 0.57991101544546 0.87500000000000 0.08840133576361 126.904 > 4 84 I 0.91324434877879 0.87500000000000 0.08840133576361 126.904 > 4 85 I 0.24657768211213 0.12500000000000 0.58840133576361 126.904 > 4 86 I 0.57991101544546 0.12500000000000 0.58840133576361 126.904 > 4 87 I 0.91324434877879 0.12500000000000 0.58840133576361 126.904 > 4 88 I 0.24657768211213 0.37500000000000 0.58840133576361 126.904 > 4 89 I 0.57991101544546 0.37500000000000 0.58840133576361 126.904 > 4 90 I 0.91324434877879 0.37500000000000 0.58840133576361 126.904 > 4 91 I 0.24657768211213 0.62500000000000 0.58840133576361 126.904 > 4 92 I 0.57991101544546 0.62500000000000 0.58840133576361 126.904 > 4 93 I 0.91324434877879 0.62500000000000 0.58840133576361 126.904 > 4 94 I 0.24657768211213 0.87500000000000 0.58840133576361 126.904 > 4 95 I 0.57991101544546 0.87500000000000 0.58840133576361 126.904 > 4 96 I 0.91324434877879 0.87500000000000 0.58840133576361 126.904 > 4 97 I 0.08675565122121 0.12500000000000 0.41159866423639 126.904 > 5 98 I 0.42008898455454 0.12500000000000 0.41159866423639 126.904 > 5 99 I 0.75342231788787 0.12500000000000 0.41159866423639 126.904 > 5 100 I 0.08675565122121 0.37500000000000 0.41159866423639 126.904 > 5 101 I 0.42008898455454 0.37500000000000 0.41159866423639 126.904 > 5 102 I 0.75342231788787 0.37500000000000 0.41159866423639 126.904 > 5 103 I 0.08675565122121 0.62500000000000 0.41159866423639 126.904 > 5 104 I 0.42008898455454 0.62500000000000 0.41159866423639 126.904 > 5 105 I 0.75342231788787 0.62500000000000 0.41159866423639 126.904 > 5 106 I 0.08675565122121 0.87500000000000 0.41159866423639 126.904 > 5 107 I 0.42008898455454 0.87500000000000 0.41159866423639 126.904 > 5 108 I 0.75342231788787 0.87500000000000 0.41159866423639 126.904 > 5 109 I 0.08675565122121 0.12500000000000 0.91159866423639 126.904 > 5 110 I 0.42008898455454 0.12500000000000 0.91159866423639 126.904 > 5 111 I 0.75342231788787 0.12500000000000 0.91159866423639 126.904 > 5 112 I 0.08675565122121 0.37500000000000 0.91159866423639 126.904 > 5 113 I 0.42008898455454 0.37500000000000 0.91159866423639 126.904 > 5 114 I 0.75342231788787 0.37500000000000 0.91159866423639 126.904 > 5 115 I 0.08675565122121 0.62500000000000 0.91159866423639 126.904 > 5 116 I 0.42008898455454 0.62500000000000 0.91159866423639 126.904 > 5 117 I 0.75342231788787 0.62500000000000 0.91159866423639 126.904 > 5 118 I 0.08675565122121 0.87500000000000 0.91159866423639 126.904 > 5 119 I 0.42008898455454 0.87500000000000 0.91159866423639 126.904 > 5 120 I 0.75342231788787 0.87500000000000 0.91159866423639 126.904 > 5 121 I 0.08450456990235 0.00000000000000 0.17120884185062 126.904 > 6 122 I 0.41783790323568 0.00000000000000 0.17120884185062 126.904 > 6 123 I 0.75117123656902 0.00000000000000 0.17120884185062 126.904 > 6 124 I 0.08450456990235 0.25000000000000 0.17120884185062 126.904 > 6 125 I 0.41783790323568 0.25000000000000 0.17120884185062 126.904 > 6 126 I 0.75117123656902 0.25000000000000 0.17120884185062 126.904 > 6 127 I 0.08450456990235 0.50000000000000 0.17120884185062 126.904 > 6 128 I 0.41783790323568 0.50000000000000 0.17120884185062 126.904 > 6 129 I 0.75117123656902 0.50000000000000 0.17120884185062 126.904 > 6 130 I 0.08450456990235 0.75000000000000 0.17120884185062 126.904 > 6 131 I 0.41783790323568 0.75000000000000 0.17120884185062 126.904 > 6 132 I 0.75117123656902 0.75000000000000 0.17120884185062 126.904 > 6 133 I 0.08450456990235 0.00000000000000 0.67120884185062 126.904 > 6 134 I 0.41783790323568 0.00000000000000 0.67120884185062 126.904 > 6 135 I 0.75117123656902 0.00000000000000 0.67120884185062 126.904 > 6 136 I 0.08450456990235 0.25000000000000 0.67120884185062 126.904 > 6 137 I 0.41783790323568 0.25000000000000 0.67120884185062 126.904 > 6 138 I 0.75117123656902 0.25000000000000 0.67120884185062 126.904 > 6 139 I 0.08450456990235 0.50000000000000 0.67120884185062 126.904 > 6 140 I 0.41783790323568 0.50000000000000 0.67120884185062 126.904 > 6 141 I 0.75117123656902 0.50000000000000 0.67120884185062 126.904 > 6 142 I 0.08450456990235 0.75000000000000 0.67120884185062 126.904 > 6 143 I 0.41783790323568 0.75000000000000 0.67120884185062 126.904 > 6 144 I 0.75117123656902 0.75000000000000 0.67120884185062 126.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2391386 0.0000000 0.0135850 0.0000000 5.4060357 0.0000000 0.0135840 0.0000000 5.2012992 -------------------------- Born effective charges -------------------------- 1 Ca 1.2301089 0.0000000 -0.1708185 0.0000000 2.4534282 0.0000000 -0.1717770 0.0000000 2.7587457 2 Pb 1.9443389 0.0000000 0.1706682 0.0000000 4.0049020 0.0000000 0.0886339 0.0000000 3.5116105 3 I -0.8073097 0.0000000 -0.2429392 0.0000000 -1.2187637 0.0000000 -0.1378895 0.0000000 -1.7653633 4 I -0.7799143 0.0000000 0.2430144 0.0000000 -2.0104014 0.0000000 0.1794610 0.0000000 -1.3698149 5 I -0.7799143 0.0000000 0.2430144 0.0000000 -2.0104014 0.0000000 0.1794610 0.0000000 -1.3698149 6 I -0.8073097 0.0000000 -0.2429392 0.0000000 -1.2187637 0.0000000 -0.1378895 0.0000000 -1.7653633 ---------------------------------------------------------------------------- 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: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1118 Number of blocks in projector: 1118 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 14 --- Eigsh_solver_block: 1 / 14 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 2 / 14 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 3 / 14 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 4 / 14 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 5 / 14 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 6 / 14 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 7 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 14 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1118, 1099), 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (156, 156), data: True |-- (156, 156), data: True |-- (174, 170), data: True |-- (174, 170), data: True |-- (174, 170), data: True |-- (276, 269), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.592 Solver_block: 200 / 240 - Time: 1.641 Solver_block: 240 / 240 - Time: 0.713 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.971 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1118 Number of blocks in projector: 1118 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 14 --- Eigsh_solver_block: 1 / 14 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 2 / 14 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 3 / 14 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 4 / 14 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 5 / 14 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 6 / 14 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 7 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 14 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 14 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1118, 1099), 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (156, 156), data: True |-- (156, 156), data: True |-- (174, 170), data: True |-- (174, 170), data: True |-- (174, 170), data: True |-- (276, 269), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:27:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:27:37]------------------------- 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): [3 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/m (10) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.993677650913217 0.000000000000000 0.000000000000000 b 0.000000000000000 4.481420140000000 0.000000000000000 c -0.042572092166321 0.000000000000000 7.827067549000255 Atomic positions (fractional): 1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 2 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 3 I 0.74648629029295 0.00000000000000 0.65758231629877 126.904 4 I 0.73973304633638 0.50000000000000 0.17680267152721 126.904 5 I 0.26026695366362 0.50000000000000 0.82319732847279 126.904 6 I 0.25351370970705 0.00000000000000 0.34241768370123 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.981032952739653 0.000000000000000 0.000000000000000 b 0.000000000000000 17.925680560000000 0.000000000000000 c -0.085144184332642 0.000000000000000 15.654135098000509 Atomic positions (fractional): 1 Ca 0.00000000000000 0.12500000000000 0.25000000000000 40.078 > 1 2 Ca 0.33333333333333 0.12500000000000 0.25000000000000 40.078 > 1 3 Ca 0.66666666666667 0.12500000000000 0.25000000000000 40.078 > 1 4 Ca 0.00000000000000 0.37500000000000 0.25000000000000 40.078 > 1 5 Ca 0.33333333333333 0.37500000000000 0.25000000000000 40.078 > 1 6 Ca 0.66666666666667 0.37500000000000 0.25000000000000 40.078 > 1 7 Ca 0.00000000000000 0.62500000000000 0.25000000000000 40.078 > 1 8 Ca 0.33333333333333 0.62500000000000 0.25000000000000 40.078 > 1 9 Ca 0.66666666666667 0.62500000000000 0.25000000000000 40.078 > 1 10 Ca 0.00000000000000 0.87500000000000 0.25000000000000 40.078 > 1 11 Ca 0.33333333333333 0.87500000000000 0.25000000000000 40.078 > 1 12 Ca 0.66666666666667 0.87500000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.12500000000000 0.75000000000000 40.078 > 1 14 Ca 0.33333333333333 0.12500000000000 0.75000000000000 40.078 > 1 15 Ca 0.66666666666667 0.12500000000000 0.75000000000000 40.078 > 1 16 Ca 0.00000000000000 0.37500000000000 0.75000000000000 40.078 > 1 17 Ca 0.33333333333333 0.37500000000000 0.75000000000000 40.078 > 1 18 Ca 0.66666666666667 0.37500000000000 0.75000000000000 40.078 > 1 19 Ca 0.00000000000000 0.62500000000000 0.75000000000000 40.078 > 1 20 Ca 0.33333333333333 0.62500000000000 0.75000000000000 40.078 > 1 21 Ca 0.66666666666667 0.62500000000000 0.75000000000000 40.078 > 1 22 Ca 0.00000000000000 0.87500000000000 0.75000000000000 40.078 > 1 23 Ca 0.33333333333333 0.87500000000000 0.75000000000000 40.078 > 1 24 Ca 0.66666666666667 0.87500000000000 0.75000000000000 40.078 > 1 25 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 25 26 Pb 0.33333333333333 0.00000000000000 0.00000000000000 207.200 > 25 27 Pb 0.66666666666667 0.00000000000000 0.00000000000000 207.200 > 25 28 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 25 29 Pb 0.33333333333333 0.25000000000000 0.00000000000000 207.200 > 25 30 Pb 0.66666666666667 0.25000000000000 0.00000000000000 207.200 > 25 31 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 25 32 Pb 0.33333333333333 0.50000000000000 0.00000000000000 207.200 > 25 33 Pb 0.66666666666667 0.50000000000000 0.00000000000000 207.200 > 25 34 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 25 35 Pb 0.33333333333333 0.75000000000000 0.00000000000000 207.200 > 25 36 Pb 0.66666666666667 0.75000000000000 0.00000000000000 207.200 > 25 37 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 25 38 Pb 0.33333333333333 0.00000000000000 0.50000000000000 207.200 > 25 39 Pb 0.66666666666667 0.00000000000000 0.50000000000000 207.200 > 25 40 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 25 41 Pb 0.33333333333333 0.25000000000000 0.50000000000000 207.200 > 25 42 Pb 0.66666666666667 0.25000000000000 0.50000000000000 207.200 > 25 43 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 25 44 Pb 0.33333333333333 0.50000000000000 0.50000000000000 207.200 > 25 45 Pb 0.66666666666667 0.50000000000000 0.50000000000000 207.200 > 25 46 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 25 47 Pb 0.33333333333333 0.75000000000000 0.50000000000000 207.200 > 25 48 Pb 0.66666666666667 0.75000000000000 0.50000000000000 207.200 > 25 49 I 0.24882876343098 0.00000000000000 0.32879115814938 126.904 > 49 50 I 0.58216209676432 0.00000000000000 0.32879115814938 126.904 > 49 51 I 0.91549543009765 0.00000000000000 0.32879115814938 126.904 > 49 52 I 0.24882876343098 0.25000000000000 0.32879115814938 126.904 > 49 53 I 0.58216209676432 0.25000000000000 0.32879115814938 126.904 > 49 54 I 0.91549543009765 0.25000000000000 0.32879115814938 126.904 > 49 55 I 0.24882876343098 0.50000000000000 0.32879115814938 126.904 > 49 56 I 0.58216209676432 0.50000000000000 0.32879115814938 126.904 > 49 57 I 0.91549543009765 0.50000000000000 0.32879115814938 126.904 > 49 58 I 0.24882876343098 0.75000000000000 0.32879115814938 126.904 > 49 59 I 0.58216209676432 0.75000000000000 0.32879115814938 126.904 > 49 60 I 0.91549543009765 0.75000000000000 0.32879115814938 126.904 > 49 61 I 0.24882876343098 0.00000000000000 0.82879115814938 126.904 > 49 62 I 0.58216209676432 0.00000000000000 0.82879115814938 126.904 > 49 63 I 0.91549543009765 0.00000000000000 0.82879115814938 126.904 > 49 64 I 0.24882876343098 0.25000000000000 0.82879115814938 126.904 > 49 65 I 0.58216209676432 0.25000000000000 0.82879115814938 126.904 > 49 66 I 0.91549543009765 0.25000000000000 0.82879115814938 126.904 > 49 67 I 0.24882876343098 0.50000000000000 0.82879115814938 126.904 > 49 68 I 0.58216209676432 0.50000000000000 0.82879115814938 126.904 > 49 69 I 0.91549543009765 0.50000000000000 0.82879115814938 126.904 > 49 70 I 0.24882876343098 0.75000000000000 0.82879115814938 126.904 > 49 71 I 0.58216209676432 0.75000000000000 0.82879115814938 126.904 > 49 72 I 0.91549543009765 0.75000000000000 0.82879115814938 126.904 > 49 73 I 0.24657768211213 0.12500000000000 0.08840133576361 126.904 > 73 74 I 0.57991101544546 0.12500000000000 0.08840133576361 126.904 > 73 75 I 0.91324434877879 0.12500000000000 0.08840133576361 126.904 > 73 76 I 0.24657768211213 0.37500000000000 0.08840133576361 126.904 > 73 77 I 0.57991101544546 0.37500000000000 0.08840133576361 126.904 > 73 78 I 0.91324434877879 0.37500000000000 0.08840133576361 126.904 > 73 79 I 0.24657768211213 0.62500000000000 0.08840133576361 126.904 > 73 80 I 0.57991101544546 0.62500000000000 0.08840133576361 126.904 > 73 81 I 0.91324434877879 0.62500000000000 0.08840133576361 126.904 > 73 82 I 0.24657768211213 0.87500000000000 0.08840133576361 126.904 > 73 83 I 0.57991101544546 0.87500000000000 0.08840133576361 126.904 > 73 84 I 0.91324434877879 0.87500000000000 0.08840133576361 126.904 > 73 85 I 0.24657768211213 0.12500000000000 0.58840133576361 126.904 > 73 86 I 0.57991101544546 0.12500000000000 0.58840133576361 126.904 > 73 87 I 0.91324434877879 0.12500000000000 0.58840133576361 126.904 > 73 88 I 0.24657768211213 0.37500000000000 0.58840133576361 126.904 > 73 89 I 0.57991101544546 0.37500000000000 0.58840133576361 126.904 > 73 90 I 0.91324434877879 0.37500000000000 0.58840133576361 126.904 > 73 91 I 0.24657768211213 0.62500000000000 0.58840133576361 126.904 > 73 92 I 0.57991101544546 0.62500000000000 0.58840133576361 126.904 > 73 93 I 0.91324434877879 0.62500000000000 0.58840133576361 126.904 > 73 94 I 0.24657768211213 0.87500000000000 0.58840133576361 126.904 > 73 95 I 0.57991101544546 0.87500000000000 0.58840133576361 126.904 > 73 96 I 0.91324434877879 0.87500000000000 0.58840133576361 126.904 > 73 97 I 0.08675565122121 0.12500000000000 0.41159866423639 126.904 > 97 98 I 0.42008898455454 0.12500000000000 0.41159866423639 126.904 > 97 99 I 0.75342231788787 0.12500000000000 0.41159866423639 126.904 > 97 100 I 0.08675565122121 0.37500000000000 0.41159866423639 126.904 > 97 101 I 0.42008898455454 0.37500000000000 0.41159866423639 126.904 > 97 102 I 0.75342231788787 0.37500000000000 0.41159866423639 126.904 > 97 103 I 0.08675565122121 0.62500000000000 0.41159866423639 126.904 > 97 104 I 0.42008898455454 0.62500000000000 0.41159866423639 126.904 > 97 105 I 0.75342231788787 0.62500000000000 0.41159866423639 126.904 > 97 106 I 0.08675565122121 0.87500000000000 0.41159866423639 126.904 > 97 107 I 0.42008898455454 0.87500000000000 0.41159866423639 126.904 > 97 108 I 0.75342231788787 0.87500000000000 0.41159866423639 126.904 > 97 109 I 0.08675565122121 0.12500000000000 0.91159866423639 126.904 > 97 110 I 0.42008898455454 0.12500000000000 0.91159866423639 126.904 > 97 111 I 0.75342231788787 0.12500000000000 0.91159866423639 126.904 > 97 112 I 0.08675565122121 0.37500000000000 0.91159866423639 126.904 > 97 113 I 0.42008898455454 0.37500000000000 0.91159866423639 126.904 > 97 114 I 0.75342231788787 0.37500000000000 0.91159866423639 126.904 > 97 115 I 0.08675565122121 0.62500000000000 0.91159866423639 126.904 > 97 116 I 0.42008898455454 0.62500000000000 0.91159866423639 126.904 > 97 117 I 0.75342231788787 0.62500000000000 0.91159866423639 126.904 > 97 118 I 0.08675565122121 0.87500000000000 0.91159866423639 126.904 > 97 119 I 0.42008898455454 0.87500000000000 0.91159866423639 126.904 > 97 120 I 0.75342231788787 0.87500000000000 0.91159866423639 126.904 > 97 121 I 0.08450456990235 0.00000000000000 0.17120884185062 126.904 > 121 122 I 0.41783790323568 0.00000000000000 0.17120884185062 126.904 > 121 123 I 0.75117123656902 0.00000000000000 0.17120884185062 126.904 > 121 124 I 0.08450456990235 0.25000000000000 0.17120884185062 126.904 > 121 125 I 0.41783790323568 0.25000000000000 0.17120884185062 126.904 > 121 126 I 0.75117123656902 0.25000000000000 0.17120884185062 126.904 > 121 127 I 0.08450456990235 0.50000000000000 0.17120884185062 126.904 > 121 128 I 0.41783790323568 0.50000000000000 0.17120884185062 126.904 > 121 129 I 0.75117123656902 0.50000000000000 0.17120884185062 126.904 > 121 130 I 0.08450456990235 0.75000000000000 0.17120884185062 126.904 > 121 131 I 0.41783790323568 0.75000000000000 0.17120884185062 126.904 > 121 132 I 0.75117123656902 0.75000000000000 0.17120884185062 126.904 > 121 133 I 0.08450456990235 0.00000000000000 0.67120884185062 126.904 > 121 134 I 0.41783790323568 0.00000000000000 0.67120884185062 126.904 > 121 135 I 0.75117123656902 0.00000000000000 0.67120884185062 126.904 > 121 136 I 0.08450456990235 0.25000000000000 0.67120884185062 126.904 > 121 137 I 0.41783790323568 0.25000000000000 0.67120884185062 126.904 > 121 138 I 0.75117123656902 0.25000000000000 0.67120884185062 126.904 > 121 139 I 0.08450456990235 0.50000000000000 0.67120884185062 126.904 > 121 140 I 0.41783790323568 0.50000000000000 0.67120884185062 126.904 > 121 141 I 0.75117123656902 0.50000000000000 0.67120884185062 126.904 > 121 142 I 0.08450456990235 0.75000000000000 0.67120884185062 126.904 > 121 143 I 0.41783790323568 0.75000000000000 0.67120884185062 126.904 > 121 144 I 0.75117123656902 0.75000000000000 0.67120884185062 126.904 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2391386 0.0000000 0.0135850 0.0000000 5.4060357 0.0000000 0.0135840 0.0000000 5.2012992 -------------------------- Born effective charges -------------------------- 1 Ca 1.2301089 0.0000000 -0.1708185 0.0000000 2.4534282 0.0000000 -0.1717770 0.0000000 2.7587457 2 Pb 1.9443389 0.0000000 0.1706682 0.0000000 4.0049020 0.0000000 0.0886339 0.0000000 3.5116105 3 I -0.8073097 0.0000000 -0.2429392 0.0000000 -1.2187637 0.0000000 -0.1378895 0.0000000 -1.7653633 4 I -0.7799143 0.0000000 0.2430144 0.0000000 -2.0104014 0.0000000 0.1794610 0.0000000 -1.3698149 5 I -0.7799143 0.0000000 0.2430144 0.0000000 -2.0104014 0.0000000 0.1794610 0.0000000 -1.3698149 6 I -0.8073097 0.0000000 -0.2429392 0.0000000 -1.2187637 0.0000000 -0.1378895 0.0000000 -1.7653633 ---------------------------------------------------------------------------- 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:27:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:27:53]------------------------- 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): [3 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/m (10) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.993677650913217 0.000000000000000 0.000000000000000 b 0.000000000000000 4.481420140000000 0.000000000000000 c -0.042572092166321 0.000000000000000 7.827067549000255 Atomic positions (fractional): 1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 2 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 3 I 0.74648629029295 0.00000000000000 0.65758231629877 126.904 4 I 0.73973304633638 0.50000000000000 0.17680267152721 126.904 5 I 0.26026695366362 0.50000000000000 0.82319732847279 126.904 6 I 0.25351370970705 0.00000000000000 0.34241768370123 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.981032952739653 0.000000000000000 0.000000000000000 b 0.000000000000000 17.925680560000000 0.000000000000000 c -0.085144184332642 0.000000000000000 15.654135098000509 Atomic positions (fractional): 1 Ca 0.00000000000000 0.12500000000000 0.25000000000000 40.078 > 1 2 Ca 0.33333333333333 0.12500000000000 0.25000000000000 40.078 > 1 3 Ca 0.66666666666667 0.12500000000000 0.25000000000000 40.078 > 1 4 Ca 0.00000000000000 0.37500000000000 0.25000000000000 40.078 > 1 5 Ca 0.33333333333333 0.37500000000000 0.25000000000000 40.078 > 1 6 Ca 0.66666666666667 0.37500000000000 0.25000000000000 40.078 > 1 7 Ca 0.00000000000000 0.62500000000000 0.25000000000000 40.078 > 1 8 Ca 0.33333333333333 0.62500000000000 0.25000000000000 40.078 > 1 9 Ca 0.66666666666667 0.62500000000000 0.25000000000000 40.078 > 1 10 Ca 0.00000000000000 0.87500000000000 0.25000000000000 40.078 > 1 11 Ca 0.33333333333333 0.87500000000000 0.25000000000000 40.078 > 1 12 Ca 0.66666666666667 0.87500000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.12500000000000 0.75000000000000 40.078 > 1 14 Ca 0.33333333333333 0.12500000000000 0.75000000000000 40.078 > 1 15 Ca 0.66666666666667 0.12500000000000 0.75000000000000 40.078 > 1 16 Ca 0.00000000000000 0.37500000000000 0.75000000000000 40.078 > 1 17 Ca 0.33333333333333 0.37500000000000 0.75000000000000 40.078 > 1 18 Ca 0.66666666666667 0.37500000000000 0.75000000000000 40.078 > 1 19 Ca 0.00000000000000 0.62500000000000 0.75000000000000 40.078 > 1 20 Ca 0.33333333333333 0.62500000000000 0.75000000000000 40.078 > 1 21 Ca 0.66666666666667 0.62500000000000 0.75000000000000 40.078 > 1 22 Ca 0.00000000000000 0.87500000000000 0.75000000000000 40.078 > 1 23 Ca 0.33333333333333 0.87500000000000 0.75000000000000 40.078 > 1 24 Ca 0.66666666666667 0.87500000000000 0.75000000000000 40.078 > 1 25 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 25 26 Pb 0.33333333333333 0.00000000000000 0.00000000000000 207.200 > 25 27 Pb 0.66666666666667 0.00000000000000 0.00000000000000 207.200 > 25 28 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 25 29 Pb 0.33333333333333 0.25000000000000 0.00000000000000 207.200 > 25 30 Pb 0.66666666666667 0.25000000000000 0.00000000000000 207.200 > 25 31 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 25 32 Pb 0.33333333333333 0.50000000000000 0.00000000000000 207.200 > 25 33 Pb 0.66666666666667 0.50000000000000 0.00000000000000 207.200 > 25 34 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 25 35 Pb 0.33333333333333 0.75000000000000 0.00000000000000 207.200 > 25 36 Pb 0.66666666666667 0.75000000000000 0.00000000000000 207.200 > 25 37 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 25 38 Pb 0.33333333333333 0.00000000000000 0.50000000000000 207.200 > 25 39 Pb 0.66666666666667 0.00000000000000 0.50000000000000 207.200 > 25 40 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 25 41 Pb 0.33333333333333 0.25000000000000 0.50000000000000 207.200 > 25 42 Pb 0.66666666666667 0.25000000000000 0.50000000000000 207.200 > 25 43 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 25 44 Pb 0.33333333333333 0.50000000000000 0.50000000000000 207.200 > 25 45 Pb 0.66666666666667 0.50000000000000 0.50000000000000 207.200 > 25 46 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 25 47 Pb 0.33333333333333 0.75000000000000 0.50000000000000 207.200 > 25 48 Pb 0.66666666666667 0.75000000000000 0.50000000000000 207.200 > 25 49 I 0.24882876343098 0.00000000000000 0.32879115814938 126.904 > 49 50 I 0.58216209676432 0.00000000000000 0.32879115814938 126.904 > 49 51 I 0.91549543009765 0.00000000000000 0.32879115814938 126.904 > 49 52 I 0.24882876343098 0.25000000000000 0.32879115814938 126.904 > 49 53 I 0.58216209676432 0.25000000000000 0.32879115814938 126.904 > 49 54 I 0.91549543009765 0.25000000000000 0.32879115814938 126.904 > 49 55 I 0.24882876343098 0.50000000000000 0.32879115814938 126.904 > 49 56 I 0.58216209676432 0.50000000000000 0.32879115814938 126.904 > 49 57 I 0.91549543009765 0.50000000000000 0.32879115814938 126.904 > 49 58 I 0.24882876343098 0.75000000000000 0.32879115814938 126.904 > 49 59 I 0.58216209676432 0.75000000000000 0.32879115814938 126.904 > 49 60 I 0.91549543009765 0.75000000000000 0.32879115814938 126.904 > 49 61 I 0.24882876343098 0.00000000000000 0.82879115814938 126.904 > 49 62 I 0.58216209676432 0.00000000000000 0.82879115814938 126.904 > 49 63 I 0.91549543009765 0.00000000000000 0.82879115814938 126.904 > 49 64 I 0.24882876343098 0.25000000000000 0.82879115814938 126.904 > 49 65 I 0.58216209676432 0.25000000000000 0.82879115814938 126.904 > 49 66 I 0.91549543009765 0.25000000000000 0.82879115814938 126.904 > 49 67 I 0.24882876343098 0.50000000000000 0.82879115814938 126.904 > 49 68 I 0.58216209676432 0.50000000000000 0.82879115814938 126.904 > 49 69 I 0.91549543009765 0.50000000000000 0.82879115814938 126.904 > 49 70 I 0.24882876343098 0.75000000000000 0.82879115814938 126.904 > 49 71 I 0.58216209676432 0.75000000000000 0.82879115814938 126.904 > 49 72 I 0.91549543009765 0.75000000000000 0.82879115814938 126.904 > 49 73 I 0.24657768211213 0.12500000000000 0.08840133576361 126.904 > 73 74 I 0.57991101544546 0.12500000000000 0.08840133576361 126.904 > 73 75 I 0.91324434877879 0.12500000000000 0.08840133576361 126.904 > 73 76 I 0.24657768211213 0.37500000000000 0.08840133576361 126.904 > 73 77 I 0.57991101544546 0.37500000000000 0.08840133576361 126.904 > 73 78 I 0.91324434877879 0.37500000000000 0.08840133576361 126.904 > 73 79 I 0.24657768211213 0.62500000000000 0.08840133576361 126.904 > 73 80 I 0.57991101544546 0.62500000000000 0.08840133576361 126.904 > 73 81 I 0.91324434877879 0.62500000000000 0.08840133576361 126.904 > 73 82 I 0.24657768211213 0.87500000000000 0.08840133576361 126.904 > 73 83 I 0.57991101544546 0.87500000000000 0.08840133576361 126.904 > 73 84 I 0.91324434877879 0.87500000000000 0.08840133576361 126.904 > 73 85 I 0.24657768211213 0.12500000000000 0.58840133576361 126.904 > 73 86 I 0.57991101544546 0.12500000000000 0.58840133576361 126.904 > 73 87 I 0.91324434877879 0.12500000000000 0.58840133576361 126.904 > 73 88 I 0.24657768211213 0.37500000000000 0.58840133576361 126.904 > 73 89 I 0.57991101544546 0.37500000000000 0.58840133576361 126.904 > 73 90 I 0.91324434877879 0.37500000000000 0.58840133576361 126.904 > 73 91 I 0.24657768211213 0.62500000000000 0.58840133576361 126.904 > 73 92 I 0.57991101544546 0.62500000000000 0.58840133576361 126.904 > 73 93 I 0.91324434877879 0.62500000000000 0.58840133576361 126.904 > 73 94 I 0.24657768211213 0.87500000000000 0.58840133576361 126.904 > 73 95 I 0.57991101544546 0.87500000000000 0.58840133576361 126.904 > 73 96 I 0.91324434877879 0.87500000000000 0.58840133576361 126.904 > 73 97 I 0.08675565122121 0.12500000000000 0.41159866423639 126.904 > 97 98 I 0.42008898455454 0.12500000000000 0.41159866423639 126.904 > 97 99 I 0.75342231788787 0.12500000000000 0.41159866423639 126.904 > 97 100 I 0.08675565122121 0.37500000000000 0.41159866423639 126.904 > 97 101 I 0.42008898455454 0.37500000000000 0.41159866423639 126.904 > 97 102 I 0.75342231788787 0.37500000000000 0.41159866423639 126.904 > 97 103 I 0.08675565122121 0.62500000000000 0.41159866423639 126.904 > 97 104 I 0.42008898455454 0.62500000000000 0.41159866423639 126.904 > 97 105 I 0.75342231788787 0.62500000000000 0.41159866423639 126.904 > 97 106 I 0.08675565122121 0.87500000000000 0.41159866423639 126.904 > 97 107 I 0.42008898455454 0.87500000000000 0.41159866423639 126.904 > 97 108 I 0.75342231788787 0.87500000000000 0.41159866423639 126.904 > 97 109 I 0.08675565122121 0.12500000000000 0.91159866423639 126.904 > 97 110 I 0.42008898455454 0.12500000000000 0.91159866423639 126.904 > 97 111 I 0.75342231788787 0.12500000000000 0.91159866423639 126.904 > 97 112 I 0.08675565122121 0.37500000000000 0.91159866423639 126.904 > 97 113 I 0.42008898455454 0.37500000000000 0.91159866423639 126.904 > 97 114 I 0.75342231788787 0.37500000000000 0.91159866423639 126.904 > 97 115 I 0.08675565122121 0.62500000000000 0.91159866423639 126.904 > 97 116 I 0.42008898455454 0.62500000000000 0.91159866423639 126.904 > 97 117 I 0.75342231788787 0.62500000000000 0.91159866423639 126.904 > 97 118 I 0.08675565122121 0.87500000000000 0.91159866423639 126.904 > 97 119 I 0.42008898455454 0.87500000000000 0.91159866423639 126.904 > 97 120 I 0.75342231788787 0.87500000000000 0.91159866423639 126.904 > 97 121 I 0.08450456990235 0.00000000000000 0.17120884185062 126.904 > 121 122 I 0.41783790323568 0.00000000000000 0.17120884185062 126.904 > 121 123 I 0.75117123656902 0.00000000000000 0.17120884185062 126.904 > 121 124 I 0.08450456990235 0.25000000000000 0.17120884185062 126.904 > 121 125 I 0.41783790323568 0.25000000000000 0.17120884185062 126.904 > 121 126 I 0.75117123656902 0.25000000000000 0.17120884185062 126.904 > 121 127 I 0.08450456990235 0.50000000000000 0.17120884185062 126.904 > 121 128 I 0.41783790323568 0.50000000000000 0.17120884185062 126.904 > 121 129 I 0.75117123656902 0.50000000000000 0.17120884185062 126.904 > 121 130 I 0.08450456990235 0.75000000000000 0.17120884185062 126.904 > 121 131 I 0.41783790323568 0.75000000000000 0.17120884185062 126.904 > 121 132 I 0.75117123656902 0.75000000000000 0.17120884185062 126.904 > 121 133 I 0.08450456990235 0.00000000000000 0.67120884185062 126.904 > 121 134 I 0.41783790323568 0.00000000000000 0.67120884185062 126.904 > 121 135 I 0.75117123656902 0.00000000000000 0.67120884185062 126.904 > 121 136 I 0.08450456990235 0.25000000000000 0.67120884185062 126.904 > 121 137 I 0.41783790323568 0.25000000000000 0.67120884185062 126.904 > 121 138 I 0.75117123656902 0.25000000000000 0.67120884185062 126.904 > 121 139 I 0.08450456990235 0.50000000000000 0.67120884185062 126.904 > 121 140 I 0.41783790323568 0.50000000000000 0.67120884185062 126.904 > 121 141 I 0.75117123656902 0.50000000000000 0.67120884185062 126.904 > 121 142 I 0.08450456990235 0.75000000000000 0.67120884185062 126.904 > 121 143 I 0.41783790323568 0.75000000000000 0.67120884185062 126.904 > 121 144 I 0.75117123656902 0.75000000000000 0.67120884185062 126.904 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2391386 0.0000000 0.0135850 0.0000000 5.4060357 0.0000000 0.0135840 0.0000000 5.2012992 -------------------------- Born effective charges -------------------------- 1 Ca 1.2301089 0.0000000 -0.1708185 0.0000000 2.4534282 0.0000000 -0.1717770 0.0000000 2.7587457 2 Pb 1.9443389 0.0000000 0.1706682 0.0000000 4.0049020 0.0000000 0.0886339 0.0000000 3.5116105 3 I -0.8073097 0.0000000 -0.2429392 0.0000000 -1.2187637 0.0000000 -0.1378895 0.0000000 -1.7653633 4 I -0.7799143 0.0000000 0.2430144 0.0000000 -2.0104014 0.0000000 0.1794610 0.0000000 -1.3698149 5 I -0.7799143 0.0000000 0.2430144 0.0000000 -2.0104014 0.0000000 0.1794610 0.0000000 -1.3698149 6 I -0.8073097 0.0000000 -0.2429392 0.0000000 -1.2187637 0.0000000 -0.1378895 0.0000000 -1.7653633 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 11 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 287, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/132) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/132) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.104 ( 6.967 0.000 -5.121) 8.646 0.162 ( 7.629 0.000 0.147) 7.631 0.267 ( 12.829 0.000 -0.793) 12.853 0.922 ( -0.843 0.000 2.212) 2.367 1.078 ( -0.703 0.000 0.868) 1.117 1.679 ( 0.084 0.000 2.346) 2.348 1.962 ( -0.856 0.000 -0.700) 1.106 2.013 ( 0.465 0.000 0.555) 0.724 2.153 ( -0.537 0.000 -0.728) 0.904 2.291 ( 0.567 0.000 0.011) 0.567 2.415 ( -0.615 0.000 -0.863) 1.060 2.462 ( 1.044 0.000 12.692) 12.735 2.603 ( -0.155 0.000 -0.823) 0.837 2.715 ( -0.495 0.000 -0.491) 0.697 3.046 ( -0.181 0.000 -13.185) 13.186 4.681 ( -0.120 0.000 -0.058) 0.133 5.357 ( -0.157 0.000 12.795) 12.796 5.835 ( -0.837 0.000 -13.729) 13.754 ======================= Grid point 2 (3/132) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 8.152 0.000 -1.593) 8.306 0.302 ( 5.803 0.000 -1.152) 5.916 0.508 ( 10.138 0.000 0.267) 10.141 0.902 ( -0.973 0.000 2.536) 2.716 1.061 ( -0.814 0.000 0.984) 1.277 1.683 ( 0.233 0.000 2.988) 2.997 1.952 ( 0.054 0.000 -1.465) 1.466 2.016 ( -0.285 0.000 1.250) 1.282 2.138 ( -0.858 0.000 -0.870) 1.222 2.297 ( -0.117 0.000 -0.032) 0.122 2.404 ( -0.460 0.000 -1.814) 1.871 2.485 ( 0.950 0.000 4.314) 4.417 2.595 ( -0.670 0.000 -0.729) 0.990 2.702 ( -0.598 0.000 -1.038) 1.198 3.040 ( -0.231 0.000 -4.331) 4.338 4.678 ( -0.134 0.000 -0.071) 0.152 5.355 ( -0.160 0.000 5.379) 5.381 5.813 ( -1.045 0.000 -5.322) 5.424 ======================= Grid point 3 (4/132) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 2.207 0.000 -0.754) 2.333 0.396 ( 3.631 0.000 -0.272) 3.641 0.652 ( 3.501 0.000 0.538) 3.542 0.893 ( 0.067 0.000 0.825) 0.828 1.049 ( -0.342 0.000 0.403) 0.529 1.688 ( 0.177 0.000 1.405) 1.416 1.967 ( 1.241 0.000 -1.746) 2.142 1.999 ( -1.275 0.000 1.645) 2.081 2.123 ( -0.468 0.000 -0.391) 0.610 2.290 ( -0.323 0.000 -0.036) 0.325 2.396 ( -0.209 0.000 -0.775) 0.803 2.499 ( 0.396 0.000 1.036) 1.109 2.578 ( -0.685 0.000 -0.203) 0.714 2.695 ( -0.075 0.000 -0.621) 0.626 3.036 ( -0.107 0.000 -1.049) 1.054 4.676 ( -0.054 0.000 -0.031) 0.063 5.353 ( -0.078 0.000 1.648) 1.650 5.797 ( -0.444 0.000 -1.539) 1.602 ======================= Grid point 7 (5/132) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( 0.000 7.877 0.000) 7.877 0.279 ( 0.000 13.838 0.000) 13.838 0.450 ( 0.000 20.951 0.000) 20.951 0.909 ( 0.000 -1.791 0.000) 1.791 1.186 ( 0.000 8.112 0.000) 8.112 1.669 ( 0.000 -0.893 0.000) 0.893 1.995 ( 0.000 1.642 0.000) 1.642 2.137 ( 0.000 -1.940 0.000) 1.940 2.273 ( 0.000 -0.957 0.000) 0.957 2.412 ( 0.000 -0.871 0.000) 0.871 2.440 ( 0.000 1.988 0.000) 1.988 2.586 ( 0.000 -1.419 0.000) 1.419 2.699 ( 0.000 -1.413 0.000) 1.413 2.751 ( 0.000 5.215 0.000) 5.215 2.908 ( 0.000 -5.107 0.000) 5.107 5.290 ( 0.000 -1.060 0.000) 1.060 5.440 ( 0.000 3.303 0.000) 3.303 5.571 ( 0.000 -9.090 0.000) 9.090 ======================= Grid point 8 (6/132) ======================= q-point: ( 0.14 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 1.918 13.037 6.891) 14.870 0.306 ( 9.903 4.416 2.683) 11.169 0.485 ( 3.119 18.977 -5.840) 20.098 0.901 ( -0.651 -1.573 2.263) 2.832 1.180 ( -0.454 8.749 0.329) 8.767 1.671 ( 0.193 -0.759 2.113) 2.254 1.998 ( 0.218 1.549 -0.664) 1.699 2.125 ( -1.171 -1.983 -0.223) 2.314 2.277 ( -0.122 0.210 0.368) 0.441 2.343 ( -5.508 5.035 -8.956) 11.657 2.458 ( 0.534 2.061 0.982) 2.345 2.539 ( -6.346 9.046 10.922) 15.537 2.598 ( -1.575 1.608 1.302) 2.601 2.698 ( -0.689 -1.313 0.083) 1.485 2.962 ( 1.655 -6.389 -8.663) 10.891 5.043 ( -13.735 18.336 -3.707) 23.207 5.349 ( -0.772 -0.474 11.966) 12.000 5.682 ( 2.244 -11.996 -8.149) 14.675 ======================= Grid point 9 (7/132) ======================= q-point: ( 0.29 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 5.699 8.856 3.425) 11.075 0.467 ( 5.578 5.939 -0.666) 8.175 0.575 ( 5.144 11.094 -1.973) 12.386 0.890 ( -0.242 -0.566 2.318) 2.398 1.170 ( -0.507 9.556 0.453) 9.580 1.676 ( 0.237 -0.605 2.776) 2.851 2.000 ( -0.072 1.785 -0.850) 1.979 2.090 ( -1.975 -0.596 -0.052) 2.064 2.224 ( -2.834 10.775 -1.675) 11.267 2.293 ( -0.547 -0.373 -0.874) 1.097 2.439 ( -1.358 4.518 -1.060) 4.835 2.502 ( 0.576 1.988 4.604) 5.048 2.583 ( -0.715 -0.898 -0.640) 1.314 2.683 ( -0.643 -1.540 -0.537) 1.753 2.978 ( 0.349 -5.628 -3.985) 6.904 4.875 ( -4.166 15.861 -0.635) 16.411 5.342 ( -0.276 -1.247 4.809) 4.976 5.694 ( -0.181 -10.758 -3.731) 11.388 ======================= Grid point 10 (8/132) ======================= q-point: ( 0.43 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 2.066 6.862 0.535) 7.186 0.570 ( 4.237 9.932 -1.511) 10.903 0.639 ( 0.619 1.611 0.852) 1.925 0.892 ( 0.208 0.224 0.806) 0.862 1.161 ( -0.289 10.013 0.222) 10.019 1.681 ( 0.132 -0.648 1.305) 1.463 1.999 ( 0.051 1.894 -0.443) 1.946 2.059 ( -0.892 0.358 0.081) 0.964 2.192 ( -0.664 9.520 -0.412) 9.552 2.282 ( -0.389 -0.947 -0.055) 1.025 2.422 ( -0.404 3.431 -0.587) 3.504 2.514 ( 0.386 1.414 1.030) 1.791 2.569 ( -0.493 -0.704 -0.237) 0.892 2.675 ( -0.175 -1.708 -0.367) 1.755 2.982 ( 0.093 -5.116 -1.101) 5.234 4.829 ( -0.914 13.534 -0.120) 13.566 5.338 ( -0.126 -1.464 1.438) 2.056 5.689 ( -0.205 -10.057 -1.100) 10.119 ======================= Grid point 14 (9/132) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 7.557 0.000) 7.557 0.560 ( 0.000 13.681 0.000) 13.681 0.830 ( 0.000 16.122 0.000) 16.122 0.874 ( 0.000 -1.135 0.000) 1.135 1.389 ( 0.000 10.973 0.000) 10.973 1.643 ( 0.000 -1.620 0.000) 1.620 2.024 ( 0.000 0.857 0.000) 0.857 2.093 ( 0.000 -2.115 0.000) 2.115 2.246 ( 0.000 -1.721 0.000) 1.721 2.400 ( 0.000 -0.159 0.000) 0.159 2.493 ( 0.000 3.040 0.000) 3.040 2.554 ( 0.000 -1.681 0.000) 1.681 2.657 ( 0.000 -2.452 0.000) 2.452 2.766 ( 0.000 -8.269 0.000) 8.269 2.871 ( 0.000 5.926 0.000) 5.926 5.260 ( 0.000 -2.147 0.000) 2.147 5.323 ( 0.000 -14.217 0.000) 14.217 5.532 ( 0.000 5.456 0.000) 5.456 ======================= Grid point 15 (10/132) ======================= q-point: ( 0.14 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 6.646 5.263 3.614) 9.216 0.558 ( 0.381 13.414 4.854) 14.270 0.831 ( 0.073 12.697 -1.148) 12.749 0.882 ( 0.848 1.737 -0.019) 1.933 1.393 ( 0.287 11.264 -0.358) 11.273 1.649 ( 0.519 -1.379 1.682) 2.236 2.026 ( 0.152 0.870 -0.511) 1.020 2.080 ( -1.127 -2.143 -0.467) 2.466 2.253 ( 0.459 -2.063 -0.419) 2.155 2.380 ( -1.624 0.785 -2.382) 2.988 2.504 ( 0.873 2.574 1.688) 3.200 2.550 ( -0.360 -1.555 -0.535) 1.683 2.642 ( -1.374 -2.071 -0.292) 2.503 2.742 ( -2.178 -1.175 6.098) 6.581 2.856 ( -0.856 1.133 -7.207) 7.345 5.238 ( -2.282 1.660 -3.283) 4.329 5.309 ( -1.032 -9.135 2.332) 9.484 5.493 ( -2.665 0.588 1.720) 3.226 ======================= Grid point 16 (11/132) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 3.160 1.761 2.040) 4.153 0.594 ( 2.678 11.196 4.311) 12.292 0.837 ( 0.644 9.579 -0.763) 9.631 0.905 ( 1.123 3.821 0.020) 3.982 1.399 ( 0.235 11.891 -0.349) 11.899 1.660 ( 0.413 -0.956 2.282) 2.508 2.029 ( 0.089 0.887 -0.617) 1.084 2.053 ( -1.317 -2.002 -0.496) 2.447 2.254 ( -0.395 -2.568 0.059) 2.599 2.347 ( -1.446 2.032 -1.765) 3.055 2.524 ( 0.817 2.227 0.500) 2.425 2.538 ( -0.633 -0.963 -0.449) 1.237 2.610 ( -1.289 0.520 -0.308) 1.423 2.699 ( -1.744 5.443 4.023) 6.989 2.847 ( -0.026 -5.022 -5.235) 7.254 5.180 ( -2.667 11.291 -2.246) 11.817 5.292 ( -0.665 -5.867 1.743) 6.157 5.454 ( -1.143 -8.245 1.406) 8.442 ======================= Grid point 17 (12/132) ======================= q-point: ( 0.43 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 1.246 -3.221 0.635) 3.512 0.636 ( 1.103 9.719 0.959) 9.828 0.853 ( 0.676 10.414 -0.604) 10.453 0.916 ( -0.075 2.547 0.578) 2.613 1.401 ( 0.032 12.434 -0.120) 12.435 1.665 ( 0.106 -0.786 1.089) 1.348 2.028 ( -0.175 -0.786 -0.643) 1.031 2.034 ( -0.377 -0.014 0.196) 0.425 2.245 ( -0.275 -2.579 0.215) 2.602 2.325 ( -0.611 2.643 -0.596) 2.777 2.518 ( -0.537 0.591 -0.319) 0.860 2.546 ( 0.568 1.339 -0.043) 1.455 2.597 ( -0.139 2.438 -0.116) 2.445 2.675 ( -0.654 6.320 1.311) 6.487 2.848 ( 0.108 -7.085 -1.699) 7.287 5.143 ( -0.857 15.593 -0.657) 15.630 5.282 ( -0.276 -5.439 0.549) 5.474 5.440 ( -0.295 -11.764 0.489) 11.777 ======================= Grid point 21 (13/132) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 5.716 0.000) 5.716 0.815 ( 0.000 9.748 0.000) 9.748 0.886 ( 0.000 3.782 0.000) 3.782 1.092 ( 0.000 9.580 0.000) 9.580 1.598 ( 0.000 9.081 0.000) 9.081 1.605 ( 0.000 -2.024 0.000) 2.024 2.020 ( 0.000 -1.368 0.000) 1.368 2.057 ( 0.000 -1.380 0.000) 1.380 2.197 ( 0.000 -3.232 0.000) 3.232 2.408 ( 0.000 0.920 0.000) 0.920 2.524 ( 0.000 -1.086 0.000) 1.086 2.531 ( 0.000 -1.534 0.000) 1.534 2.608 ( 0.000 -2.117 0.000) 2.117 2.621 ( 0.000 -3.255 0.000) 3.255 2.977 ( 0.000 4.405 0.000) 4.405 5.010 ( 0.000 -14.839 0.000) 14.839 5.229 ( 0.000 -1.720 0.000) 1.720 5.648 ( 0.000 5.685 0.000) 5.685 ======================= Grid point 22 (14/132) ======================= q-point: ( 0.14 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 3.559 4.074 4.389) 6.966 0.815 ( 0.136 11.032 2.813) 11.386 0.893 ( 0.813 3.084 1.762) 3.644 1.081 ( -0.994 8.711 -1.277) 8.861 1.600 ( 0.429 6.522 0.781) 6.582 1.621 ( 1.131 0.780 -0.385) 1.427 2.023 ( 0.252 -1.321 -0.050) 1.346 2.045 ( -1.049 -1.253 -0.745) 1.796 2.197 ( -0.188 -3.512 0.062) 3.518 2.398 ( -0.934 1.048 -1.227) 1.864 2.522 ( -0.291 -1.137 -0.275) 1.206 2.529 ( -0.079 -1.810 0.543) 1.892 2.597 ( -0.678 -2.635 0.509) 2.768 2.642 ( 1.699 -1.933 0.407) 2.605 2.960 ( -1.609 5.092 -1.839) 5.647 5.018 ( 0.752 -14.929 -0.662) 14.962 5.236 ( 0.704 -1.294 0.140) 1.480 5.609 ( -3.518 6.801 1.360) 7.777 ======================= Grid point 23 (15/132) ======================= q-point: ( 0.29 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -0.519 1.611 3.698) 4.067 0.826 ( 0.826 11.158 3.275) 11.658 0.922 ( 1.958 2.971 1.522) 3.870 1.058 ( -1.074 7.127 -1.121) 7.294 1.614 ( 0.760 7.242 0.545) 7.302 1.642 ( 0.771 0.647 0.131) 1.014 2.020 ( -1.170 -1.101 -0.732) 1.765 2.029 ( 0.198 -1.139 -0.081) 1.159 2.188 ( -0.525 -3.782 0.385) 3.837 2.375 ( -1.101 1.137 -1.306) 2.052 2.513 ( -0.551 -1.092 -0.273) 1.253 2.531 ( 0.216 -2.486 0.317) 2.516 2.588 ( -0.085 -1.695 0.497) 1.768 2.686 ( 2.470 -1.082 0.631) 2.769 2.918 ( -2.326 6.301 -2.223) 7.075 5.034 ( 0.724 -15.004 -0.877) 15.047 5.260 ( 1.660 -0.697 0.062) 1.802 5.524 ( -4.405 8.754 1.798) 9.964 ======================= Grid point 24 (16/132) ======================= q-point: ( 0.43 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -1.895 -0.892 1.459) 2.553 0.840 ( 0.408 10.087 1.001) 10.144 0.962 ( 1.449 3.130 0.447) 3.478 1.038 ( -0.810 6.631 -0.135) 6.681 1.627 ( 0.430 8.817 0.104) 8.828 1.650 ( 0.105 -0.365 0.266) 0.464 2.002 ( -0.494 -0.836 -0.408) 1.053 2.032 ( 0.080 -1.193 0.085) 1.199 2.181 ( -0.147 -3.701 0.270) 3.714 2.358 ( -0.471 1.239 -0.522) 1.424 2.502 ( -0.389 -0.999 -0.118) 1.079 2.534 ( 0.049 -3.304 0.045) 3.304 2.593 ( 0.337 -0.581 0.242) 0.714 2.734 ( 1.767 -1.373 0.444) 2.281 2.873 ( -1.626 7.621 -1.125) 7.873 5.044 ( 0.235 -14.844 -0.393) 14.851 5.298 ( 1.663 -1.957 -0.205) 2.576 5.446 ( -2.649 11.267 1.014) 11.619 ======================= Grid point 28 (17/132) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 3.060 0.000) 3.060 0.909 ( 0.000 3.250 0.000) 3.250 1.052 ( 0.000 8.056 0.000) 8.056 1.220 ( 0.000 3.412 0.000) 3.412 1.567 ( 0.000 -1.525 0.000) 1.525 1.749 ( 0.000 5.685 0.000) 5.685 1.966 ( 0.000 -3.883 0.000) 3.883 2.037 ( 0.000 -0.567 0.000) 0.567 2.122 ( 0.000 -3.524 0.000) 3.524 2.431 ( 0.000 1.102 0.000) 1.102 2.455 ( 0.000 -3.117 0.000) 3.117 2.510 ( 0.000 -0.462 0.000) 0.462 2.578 ( 0.000 -0.702 0.000) 0.702 2.626 ( 0.000 0.935 0.000) 0.935 3.048 ( 0.000 2.553 0.000) 2.553 4.750 ( 0.000 -10.109 0.000) 10.109 5.197 ( 0.000 -1.305 0.000) 1.305 5.750 ( 0.000 4.101 0.000) 4.101 ======================= Grid point 29 (18/132) ======================= q-point: ( 0.14 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 1.995 2.579 3.738) 4.960 0.931 ( 1.966 3.119 1.023) 3.827 1.045 ( -0.573 8.382 1.526) 8.539 1.206 ( -1.303 3.970 0.698) 4.236 1.580 ( 1.151 -1.544 0.652) 2.033 1.752 ( 0.295 5.246 -0.491) 5.278 1.971 ( 0.428 -3.662 0.082) 3.688 2.028 ( -0.807 -0.470 -0.639) 1.131 2.120 ( -0.328 -3.519 0.367) 3.553 2.418 ( -1.121 0.735 -2.049) 2.449 2.457 ( 0.116 -2.909 0.756) 3.008 2.507 ( -0.234 -0.418 -0.226) 0.529 2.570 ( -0.419 -0.342 0.047) 0.542 2.652 ( 2.112 0.948 0.942) 2.499 3.036 ( -1.126 2.458 -1.162) 2.942 4.755 ( 0.419 -10.336 -0.309) 10.349 5.208 ( 1.018 -1.234 0.801) 1.789 5.728 ( -2.016 4.672 0.299) 5.098 ======================= Grid point 30 (19/132) ======================= q-point: ( 0.29 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -1.058 2.807 3.568) 4.662 0.977 ( 2.075 2.184 1.091) 3.204 1.036 ( -0.097 9.074 1.579) 9.211 1.177 ( -1.316 4.864 1.217) 5.184 1.607 ( 1.277 -1.572 1.059) 2.286 1.758 ( 0.290 4.417 -0.796) 4.498 1.981 ( 0.445 -3.150 0.338) 3.199 2.010 ( -0.841 -0.145 -1.016) 1.327 2.108 ( -0.730 -3.812 0.653) 3.936 2.394 ( -1.004 0.643 -1.938) 2.275 2.459 ( 0.021 -2.747 0.514) 2.794 2.501 ( -0.418 -0.222 -0.155) 0.498 2.571 ( 0.603 -0.205 0.234) 0.678 2.702 ( 2.548 1.280 0.627) 2.919 3.005 ( -1.714 2.358 -1.279) 3.184 4.765 ( 0.485 -10.785 -0.384) 10.803 5.235 ( 1.431 -1.283 1.003) 2.168 5.678 ( -2.572 5.938 0.322) 6.479 ======================= Grid point 31 (20/132) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -2.053 4.411 1.502) 5.092 1.005 ( 0.594 2.086 0.572) 2.243 1.043 ( 0.535 8.399 0.213) 8.419 1.157 ( -0.594 5.335 0.789) 5.426 1.626 ( 0.518 -1.606 0.557) 1.777 1.762 ( 0.075 3.812 -0.420) 3.836 1.987 ( 0.180 -2.743 0.170) 2.754 1.997 ( -0.330 0.255 -0.477) 0.634 2.097 ( -0.310 -4.437 0.346) 4.461 2.381 ( -0.284 0.945 -0.734) 1.230 2.459 ( 0.026 -2.619 0.109) 2.622 2.491 ( -0.393 -0.024 0.047) 0.396 2.587 ( 0.585 -0.201 0.109) 0.628 2.745 ( 1.330 1.304 0.153) 1.869 2.975 ( -0.983 2.516 -0.504) 2.747 4.772 ( 0.203 -11.082 -0.169) 11.085 5.259 ( 0.727 -1.633 0.451) 1.843 5.636 ( -1.203 7.057 0.121) 7.160 ======================= Grid point 35 (21/132) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 0.896 0.000) 0.896 0.965 ( 0.000 1.739 0.000) 1.739 1.159 ( 0.000 2.447 0.000) 2.447 1.254 ( 0.000 0.481 0.000) 0.481 1.551 ( 0.000 -0.100 0.000) 0.100 1.826 ( 0.000 1.924 0.000) 1.924 1.890 ( 0.000 -2.584 0.000) 2.584 2.032 ( 0.000 -0.084 0.000) 0.084 2.073 ( 0.000 -1.228 0.000) 1.228 2.420 ( 0.000 -0.711 0.000) 0.711 2.448 ( 0.000 0.520 0.000) 0.520 2.502 ( 0.000 -0.272 0.000) 0.272 2.575 ( 0.000 0.053 0.000) 0.053 2.635 ( 0.000 0.100 0.000) 0.100 3.082 ( 0.000 0.848 0.000) 0.848 4.612 ( 0.000 -3.389 0.000) 3.389 5.179 ( 0.000 -0.500 0.000) 0.500 5.808 ( 0.000 1.468 0.000) 1.468 ======================= Grid point 36 (22/132) ======================= q-point: ( 0.14 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.059 0.992 2.556) 3.429 0.978 ( 1.125 1.273 1.199) 2.079 1.165 ( 0.537 3.189 0.901) 3.357 1.253 ( -0.090 0.884 0.379) 0.966 1.561 ( 0.830 -0.268 1.369) 1.624 1.818 ( -0.650 1.265 -0.444) 1.490 1.904 ( 1.173 -1.934 0.085) 2.264 2.024 ( -0.628 0.023 -0.624) 0.886 2.069 ( -0.574 -1.416 0.910) 1.778 2.419 ( -0.121 -0.464 -0.808) 0.939 2.433 ( -1.124 0.048 -1.079) 1.558 2.502 ( 0.001 -0.099 -0.314) 0.330 2.569 ( -0.337 0.064 -0.198) 0.396 2.663 ( 2.430 0.227 1.164) 2.704 3.066 ( -1.526 0.631 -0.614) 1.762 4.613 ( 0.083 -3.498 -0.155) 3.502 5.190 ( 1.037 -0.499 0.974) 1.507 5.793 ( -1.359 1.637 -0.073) 2.128 ======================= Grid point 37 (23/132) ======================= q-point: ( 0.29 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.610 1.779 2.380) 3.034 1.002 ( 1.021 0.473 1.238) 1.673 1.178 ( 0.693 4.329 0.881) 4.472 1.250 ( -0.255 1.805 0.751) 1.971 1.578 ( 0.708 -0.877 1.931) 2.236 1.805 ( -0.568 0.557 -0.535) 0.959 1.929 ( 1.040 -1.343 0.043) 1.699 2.011 ( -0.477 0.185 -0.921) 1.053 2.047 ( -1.476 -1.873 1.269) 2.702 2.404 ( -0.832 0.461 -1.767) 2.007 2.427 ( 0.301 -0.765 -0.232) 0.854 2.501 ( -0.108 0.104 -0.177) 0.232 2.569 ( 0.418 -0.079 -0.225) 0.481 2.721 ( 2.820 0.499 0.967) 3.023 3.027 ( -1.955 0.263 -0.734) 2.105 4.615 ( 0.087 -3.752 -0.188) 3.758 5.215 ( 1.268 -0.544 1.190) 1.822 5.759 ( -1.738 2.010 -0.097) 2.659 ======================= Grid point 38 (24/132) ======================= q-point: ( 0.43 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -0.459 3.310 0.856) 3.449 1.016 ( 0.322 -0.133 0.493) 0.604 1.190 ( 0.372 4.674 0.229) 4.694 1.245 ( -0.167 2.672 0.460) 2.716 1.587 ( 0.178 -1.627 0.935) 1.885 1.796 ( -0.239 0.243 -0.255) 0.426 1.943 ( 0.349 -1.181 -0.002) 1.231 2.006 ( -0.070 0.361 -0.380) 0.529 2.020 ( -0.876 -2.461 0.524) 2.664 2.394 ( -0.179 0.364 -0.602) 0.726 2.433 ( 0.219 -0.335 -0.201) 0.448 2.498 ( -0.093 0.494 0.017) 0.503 2.581 ( 0.466 -0.312 -0.097) 0.569 2.765 ( 1.275 0.555 0.322) 1.427 2.996 ( -0.909 0.160 -0.311) 0.974 4.617 ( 0.033 -3.967 -0.082) 3.968 5.236 ( 0.558 -0.636 0.522) 0.994 5.731 ( -0.792 2.314 -0.046) 2.447 ======================= Grid point 77 (25/132) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.178 ( -3.176 0.000 8.607) 9.174 0.296 ( -2.534 0.000 13.421) 13.658 0.484 ( 1.003 0.000 21.965) 21.988 0.895 ( 2.301 0.000 -3.330) 4.048 1.056 ( 1.038 0.000 -2.746) 2.935 1.658 ( 2.076 0.000 -2.443) 3.206 1.975 ( -0.653 0.000 -0.102) 0.661 1.998 ( 0.532 0.000 -0.496) 0.727 2.103 ( -0.741 0.000 -4.347) 4.410 2.288 ( 0.020 0.000 0.421) 0.421 2.442 ( -0.609 0.000 1.526) 1.644 2.593 ( -0.832 0.000 -0.860) 1.197 2.701 ( -0.411 0.000 -1.516) 1.571 2.776 ( 7.005 0.000 3.943) 8.038 3.452 ( -6.901 0.000 0.705) 6.936 4.681 ( -0.058 0.000 -0.108) 0.123 5.446 ( 7.929 0.000 -2.148) 8.214 6.086 ( -9.450 0.000 0.046) 9.451 ======================= Grid point 78 (26/132) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 8.587 0.000 4.231) 9.573 0.269 ( 1.032 0.000 12.246) 12.289 0.533 ( 3.233 0.000 19.946) 20.206 0.925 ( 0.393 0.000 -2.114) 2.150 1.066 ( -0.134 0.000 -2.014) 2.019 1.684 ( 0.281 0.000 -2.712) 2.727 1.949 ( -1.545 0.000 -0.532) 1.633 2.017 ( 1.120 0.000 -0.073) 1.123 2.090 ( -0.413 0.000 -4.117) 4.138 2.296 ( 0.511 0.000 0.396) 0.646 2.430 ( -0.362 0.000 2.141) 2.172 2.576 ( -0.630 0.000 -1.412) 1.546 2.685 ( -1.209 0.000 -1.660) 2.054 2.872 ( -0.022 0.000 3.382) 3.382 3.128 ( -14.201 0.000 15.935) 21.344 4.679 ( -0.131 0.000 -0.116) 0.175 5.590 ( 4.459 0.000 -7.973) 9.135 5.758 ( -13.728 0.000 14.264) 19.797 ======================= Grid point 79 (27/132) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 6.052 0.000 7.994) 10.026 0.437 ( 8.100 0.000 3.950) 9.012 0.610 ( 3.773 0.000 13.497) 14.015 0.905 ( -2.132 0.000 -2.243) 3.095 1.053 ( -1.019 0.000 -1.835) 2.099 1.669 ( -1.585 0.000 -4.547) 4.815 1.925 ( -0.538 0.000 -1.008) 1.143 2.035 ( 0.452 0.000 0.552) 0.714 2.085 ( -0.063 0.000 -3.340) 3.340 2.300 ( -0.213 0.000 0.297) 0.366 2.431 ( 0.392 0.000 3.523) 3.545 2.569 ( -0.254 0.000 -1.480) 1.501 2.657 ( -1.073 0.000 -0.672) 1.266 2.749 ( -6.934 0.000 12.104) 13.949 3.059 ( 1.829 0.000 5.476) 5.773 4.676 ( -0.092 0.000 -0.075) 0.119 5.525 ( -6.449 0.000 6.679) 9.284 5.697 ( 2.496 0.000 -3.044) 3.936 ======================= Grid point 80 (28/132) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 3.274 0.000 5.625) 6.508 0.569 ( 4.631 0.000 8.736) 9.888 0.652 ( -0.726 0.000 4.089) 4.153 0.861 ( -1.599 0.000 -3.479) 3.828 1.030 ( -1.005 0.000 -2.121) 2.347 1.627 ( -2.197 0.000 -6.226) 6.602 1.931 ( 1.051 0.000 -1.467) 1.804 2.031 ( -0.857 0.000 1.246) 1.512 2.086 ( 0.159 0.000 -2.859) 2.863 2.292 ( -0.307 0.000 0.222) 0.379 2.445 ( 0.867 0.000 4.406) 4.491 2.562 ( -0.172 0.000 -0.736) 0.755 2.636 ( -2.034 0.000 7.622) 7.889 2.674 ( -0.034 0.000 0.473) 0.474 3.101 ( 1.907 0.000 5.936) 6.235 4.675 ( 0.008 0.000 -0.018) 0.020 5.421 ( -3.926 0.000 3.563) 5.301 5.747 ( 2.513 0.000 -2.101) 3.276 ======================= Grid point 81 (29/132) ======================= q-point: (-0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -2.113 0.000 6.050) 6.408 0.583 ( -5.197 0.000 2.920) 5.961 0.623 ( 0.311 0.000 7.873) 7.879 0.835 ( -1.194 0.000 -3.769) 3.954 1.015 ( -0.443 0.000 -2.716) 2.752 1.589 ( -1.231 0.000 -6.612) 6.725 1.959 ( 1.463 0.000 -1.755) 2.285 2.007 ( -1.332 0.000 1.636) 2.110 2.093 ( 0.612 0.000 -2.930) 2.993 2.293 ( 0.394 0.000 0.255) 0.469 2.464 ( 0.805 0.000 4.088) 4.167 2.570 ( 0.929 0.000 0.054) 0.931 2.602 ( -1.032 0.000 7.907) 7.974 2.692 ( 1.015 0.000 -0.603) 1.181 3.140 ( 2.144 0.000 7.188) 7.501 4.677 ( 0.093 0.000 0.013) 0.094 5.361 ( -2.074 0.000 1.773) 2.729 5.805 ( 3.272 0.000 -0.324) 3.287 ======================= Grid point 82 (30/132) ======================= q-point: (-0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -3.797 0.000 9.203) 9.956 0.454 ( -7.086 0.000 1.688) 7.284 0.589 ( -3.708 0.000 13.273) 13.782 0.818 ( 0.108 0.000 -4.283) 4.285 1.014 ( 0.428 0.000 -3.369) 3.396 1.582 ( 0.678 0.000 -5.654) 5.695 1.981 ( 0.239 0.000 -0.343) 0.418 1.987 ( -0.117 0.000 0.100) 0.154 2.108 ( 0.764 0.000 -3.248) 3.337 2.301 ( 0.129 0.000 0.325) 0.350 2.470 ( -0.434 0.000 2.694) 2.728 2.592 ( 1.325 0.000 5.269) 5.433 2.599 ( 0.415 0.000 4.741) 4.759 2.707 ( 0.429 0.000 -0.509) 0.666 3.206 ( 4.644 0.000 8.509) 9.694 4.679 ( 0.121 0.000 -0.003) 0.121 5.334 ( -0.574 0.000 2.126) 2.202 5.889 ( 5.198 0.000 1.780) 5.494 ======================= Grid point 83 (31/132) ======================= q-point: (-0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( -7.294 0.000 4.670) 8.661 0.342 ( -2.285 0.000 12.576) 12.782 0.504 ( -3.450 0.000 19.246) 19.552 0.845 ( 2.268 0.000 -4.463) 5.006 1.031 ( 1.233 0.000 -3.444) 3.658 1.612 ( 2.153 0.000 -3.857) 4.417 1.977 ( -0.017 0.000 0.635) 0.635 1.994 ( 0.215 0.000 -1.100) 1.121 2.115 ( -0.184 0.000 -3.904) 3.908 2.296 ( -0.545 0.000 0.387) 0.669 2.454 ( -0.772 0.000 1.880) 2.032 2.603 ( -0.109 0.000 -0.164) 0.197 2.646 ( 4.258 0.000 10.338) 11.181 2.710 ( -0.041 0.000 -0.673) 0.675 3.352 ( 9.467 0.000 7.960) 12.369 4.681 ( 0.062 0.000 -0.057) 0.084 5.343 ( 1.946 0.000 3.308) 3.838 6.027 ( 8.167 0.000 3.125) 8.745 ======================= Grid point 84 (32/132) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( -0.369 6.962 4.383) 8.235 0.390 ( 3.692 7.003 11.236) 13.745 0.658 ( -1.853 13.790 14.482) 20.083 0.873 ( 2.265 -1.415 -3.211) 4.176 1.158 ( 0.455 8.793 -2.412) 9.129 1.645 ( 1.907 -1.200 -2.570) 3.418 1.998 ( -0.588 1.954 0.178) 2.048 2.086 ( -0.304 -0.817 -3.612) 3.716 2.198 ( -1.375 9.791 -7.004) 12.117 2.290 ( -0.462 0.415 0.008) 0.621 2.492 ( -0.671 5.213 0.654) 5.297 2.577 ( -0.614 -1.554 -0.581) 1.769 2.681 ( 0.191 -2.064 -1.049) 2.323 2.713 ( 4.894 -4.123 2.952) 7.048 3.180 ( -5.031 -14.729 9.312) 18.137 4.994 ( -1.455 17.063 -9.496) 19.582 5.412 ( 6.345 -3.186 -2.145) 7.416 5.847 ( -5.138 -16.419 8.146) 19.035 ======================= Grid point 85 (33/132) ======================= q-point: ( 0.14 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 7.872 6.793 2.234) 10.635 0.457 ( 2.342 10.610 7.000) 12.925 0.642 ( 0.823 11.622 16.348) 20.075 0.906 ( 0.617 -1.595 -2.046) 2.667 1.160 ( -0.169 8.409 -2.020) 8.650 1.672 ( 0.534 -1.110 -2.748) 3.011 1.986 ( -0.540 2.237 -0.352) 2.329 2.076 ( -0.529 -1.135 -3.345) 3.572 2.171 ( -1.132 10.050 -5.074) 11.315 2.287 ( 0.163 -0.621 0.567) 0.856 2.471 ( -1.078 4.100 1.369) 4.455 2.563 ( -0.533 -1.191 -1.188) 1.764 2.665 ( -1.306 -1.856 -1.397) 2.665 2.787 ( 0.271 -5.561 3.401) 6.525 3.028 ( -6.290 -7.213 11.187) 14.722 4.918 ( -4.401 16.025 -4.532) 17.225 5.529 ( 4.419 -5.829 -6.134) 9.546 5.662 ( -9.798 -7.688 11.930) 17.246 ======================= Grid point 86 (34/132) ======================= q-point: ( 0.29 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 6.224 3.444 2.316) 7.481 0.505 ( 2.597 9.454 5.559) 11.270 0.695 ( 3.034 9.114 12.312) 15.616 0.895 ( -1.371 -0.691 -1.981) 2.506 1.152 ( -0.527 8.947 -2.009) 9.185 1.662 ( -1.374 -0.634 -4.404) 4.657 1.977 ( -0.192 2.926 -0.947) 3.082 2.065 ( -0.444 -1.085 -1.918) 2.248 2.154 ( -0.401 9.368 -2.993) 9.843 2.289 ( -0.153 -0.891 0.321) 0.960 2.458 ( -0.088 2.809 2.808) 3.973 2.557 ( -0.153 -1.106 -1.327) 1.734 2.636 ( -1.151 -1.796 0.078) 2.135 2.718 ( -4.584 -1.722 7.511) 8.966 3.001 ( 1.634 -5.543 5.354) 7.878 4.848 ( -2.270 14.030 -1.368) 14.278 5.498 ( -5.852 -2.481 6.902) 9.383 5.602 ( 2.427 -8.749 -3.401) 9.695 ======================= Grid point 87 (35/132) ======================= q-point: ( 0.43 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 1.492 6.079 6.186) 8.800 0.586 ( 4.096 -0.027 -0.231) 4.103 0.721 ( -0.428 8.657 9.188) 12.631 0.865 ( -1.419 0.652 -2.974) 3.359 1.140 ( -0.628 9.757 -2.171) 10.016 1.623 ( -2.117 -0.367 -6.033) 6.404 1.981 ( 0.546 3.041 -0.981) 3.241 2.057 ( -0.332 -0.566 -0.663) 0.933 2.151 ( 0.092 8.633 -2.317) 8.939 2.282 ( -0.346 -0.889 0.182) 0.971 2.466 ( 0.758 2.328 3.964) 4.659 2.555 ( 0.045 -0.751 -0.937) 1.202 2.616 ( -1.427 -1.319 5.151) 5.506 2.661 ( -0.636 -0.970 0.924) 1.483 3.042 ( 1.959 -5.635 5.515) 8.124 4.820 ( -0.521 12.802 -0.513) 12.823 5.403 ( -3.559 -1.632 3.582) 5.306 5.646 ( 2.048 -9.456 -2.022) 9.885 ======================= Grid point 88 (36/132) ======================= q-point: (-0.43 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -2.582 4.841 6.856) 8.781 0.580 ( -4.163 -1.121 -2.854) 5.170 0.725 ( 0.336 10.300 9.804) 14.224 0.839 ( -0.908 0.659 -3.416) 3.596 1.130 ( -0.193 10.291 -2.592) 10.614 1.586 ( -1.174 -0.215 -6.451) 6.560 1.995 ( 0.725 2.413 -0.665) 2.606 2.055 ( 0.197 0.443 -0.544) 0.729 2.160 ( 0.894 8.936 -2.517) 9.326 2.282 ( 0.375 -0.966 0.083) 1.040 2.483 ( 0.685 2.258 3.868) 4.531 2.564 ( 0.837 -0.717 -0.610) 1.259 2.587 ( -1.163 -0.881 6.225) 6.393 2.669 ( 0.754 -2.041 -0.425) 2.217 3.080 ( 1.849 -5.675 6.547) 8.859 4.824 ( 0.872 13.072 -0.494) 13.110 5.349 ( -1.868 -1.076 1.788) 2.801 5.691 ( 2.442 -10.648 -0.357) 10.930 ======================= Grid point 89 (37/132) ======================= q-point: (-0.29 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -6.197 3.078 6.693) 9.626 0.467 ( -6.344 1.649 1.794) 6.796 0.719 ( -0.828 10.305 8.651) 13.480 0.823 ( -0.574 1.673 -2.308) 2.908 1.132 ( 0.408 10.389 -2.991) 10.819 1.579 ( 0.568 -0.241 -5.567) 5.601 2.006 ( 0.309 2.017 -0.259) 2.057 2.067 ( 0.950 1.089 -1.561) 2.128 2.188 ( 1.709 10.052 -3.649) 10.829 2.294 ( 0.612 -0.455 -0.222) 0.794 2.489 ( -0.206 2.369 2.416) 3.390 2.574 ( -0.037 -1.748 6.771) 6.993 2.586 ( 1.105 -0.653 0.950) 1.597 2.682 ( 0.501 -2.274 -0.515) 2.385 3.126 ( 2.715 -6.957 7.467) 10.560 4.861 ( 2.999 15.147 -1.491) 15.513 5.324 ( -0.671 -0.958 1.851) 2.189 5.751 ( 3.552 -12.505 1.772) 13.120 ======================= Grid point 90 (38/132) ======================= q-point: (-0.14 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -7.038 2.251 2.621) 7.840 0.357 ( -1.939 4.324 12.646) 13.504 0.694 ( -1.644 13.177 11.577) 17.617 0.831 ( 1.508 -0.246 -3.532) 3.849 1.145 ( 0.746 9.777 -2.891) 10.222 1.605 ( 1.829 -0.689 -3.915) 4.376 2.007 ( -0.243 1.930 0.074) 1.947 2.084 ( 0.542 0.181 -2.906) 2.961 2.214 ( 0.372 10.336 -6.176) 12.046 2.300 ( -0.187 0.823 -0.854) 1.201 2.490 ( 0.539 4.274 0.837) 4.388 2.581 ( 0.345 -2.370 2.941) 3.793 2.616 ( 2.447 -1.724 5.572) 6.326 2.689 ( 0.188 -1.967 -0.820) 2.140 3.189 ( 2.693 -11.355 8.067) 14.186 4.947 ( 4.888 18.100 -6.053) 19.701 5.327 ( 1.476 -1.547 2.593) 3.361 5.834 ( 4.027 -15.717 4.934) 16.958 ======================= Grid point 91 (39/132) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 2.909 7.727 4.029) 9.187 0.571 ( 4.360 10.550 4.005) 12.097 0.839 ( 1.560 0.499 -1.908) 2.515 0.958 ( -1.372 12.374 8.252) 14.936 1.371 ( -0.256 11.265 -1.777) 11.407 1.612 ( 1.480 -1.879 -2.878) 3.742 2.033 ( -0.447 0.781 0.224) 0.927 2.064 ( -0.581 -0.721 -1.691) 1.927 2.255 ( -0.596 -1.291 0.388) 1.474 2.341 ( -1.080 2.741 -2.835) 4.089 2.538 ( -0.026 -1.685 0.217) 1.699 2.588 ( -0.382 1.237 3.961) 4.167 2.645 ( -0.227 -1.881 -0.753) 2.038 2.674 ( 2.423 1.110 -4.190) 4.965 2.954 ( -2.933 -7.232 4.058) 8.796 5.219 ( -2.261 4.238 -2.517) 5.422 5.299 ( 1.762 -8.937 -1.613) 9.251 5.591 ( 1.140 -5.324 3.405) 6.422 ======================= Grid point 92 (40/132) ======================= q-point: ( 0.14 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 4.909 7.517 2.557) 9.335 0.647 ( 2.489 9.186 4.596) 10.569 0.872 ( 1.622 0.618 -1.273) 2.153 0.932 ( -1.049 12.492 8.917) 15.384 1.367 ( -0.013 11.099 -1.894) 11.259 1.640 ( 0.994 -1.976 -2.952) 3.689 2.023 ( -0.432 0.697 -0.192) 0.842 2.051 ( -0.537 -0.565 -1.324) 1.536 2.249 ( 0.058 -1.252 -0.111) 1.258 2.323 ( -0.594 3.259 -1.831) 3.785 2.534 ( -0.274 -1.330 -0.470) 1.437 2.567 ( -1.432 3.095 2.114) 4.012 2.626 ( -1.357 -1.150 -1.035) 2.057 2.724 ( 1.998 -1.399 -3.143) 3.978 2.880 ( -3.535 -5.697 5.666) 8.778 5.169 ( -2.415 7.413 -2.462) 8.176 5.326 ( 0.897 -13.396 -0.371) 13.431 5.560 ( -3.544 -0.857 3.045) 4.751 ======================= Grid point 93 (41/132) ======================= q-point: ( 0.29 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 1.853 3.850 1.577) 4.554 0.674 ( 0.473 8.005 4.040) 8.979 0.889 ( -0.231 1.292 -0.849) 1.564 0.936 ( 1.270 11.400 7.515) 13.713 1.370 ( 0.210 11.424 -2.191) 11.634 1.643 ( -0.778 -1.283 -4.243) 4.501 2.017 ( -0.112 0.040 -0.568) 0.580 2.045 ( -0.146 0.231 0.037) 0.276 2.249 ( -0.269 -1.505 -0.416) 1.584 2.315 ( -0.227 3.524 -0.919) 3.649 2.529 ( -0.168 -1.339 -0.582) 1.470 2.542 ( -0.745 3.877 0.931) 4.056 2.605 ( -0.440 -0.718 -0.218) 0.870 2.725 ( -1.979 2.787 -0.666) 3.483 2.852 ( 0.988 -8.059 4.852) 9.459 5.128 ( -1.387 11.440 -1.861) 11.674 5.337 ( 0.212 -14.154 1.597) 14.245 5.481 ( -3.650 -0.529 0.971) 3.814 ======================= Grid point 94 (42/132) ======================= q-point: ( 0.43 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -0.208 -1.308 0.191) 1.338 0.681 ( 0.063 6.816 4.092) 7.950 0.883 ( -0.147 2.964 -1.885) 3.516 0.947 ( -0.330 9.738 6.265) 11.584 1.373 ( 0.146 12.061 -2.382) 12.295 1.613 ( -1.775 -0.590 -5.626) 5.929 2.020 ( 0.342 -0.284 -0.335) 0.557 2.044 ( 0.083 0.681 0.827) 1.074 2.240 ( -0.496 -1.723 -0.406) 1.838 2.314 ( 0.216 3.708 -0.574) 3.759 2.527 ( 0.055 -0.486 0.587) 0.765 2.545 ( 0.822 2.386 0.177) 2.530 2.606 ( 0.266 0.130 0.606) 0.675 2.675 ( -2.436 4.262 0.006) 4.909 2.891 ( 2.187 -8.408 4.220) 9.658 5.114 ( 0.078 14.211 -1.356) 14.276 5.335 ( -0.545 -9.025 3.489) 9.691 5.424 ( -1.721 -7.147 -1.883) 7.588 ======================= Grid point 95 (43/132) ======================= q-point: (-0.43 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -2.503 -2.427 -1.112) 3.660 0.659 ( -2.696 6.108 4.148) 7.860 0.864 ( -1.988 2.733 -2.819) 4.401 0.955 ( 1.432 9.874 6.171) 11.731 1.376 ( 0.131 12.563 -2.486) 12.808 1.582 ( -0.963 -0.074 -5.871) 5.950 2.028 ( 0.421 -0.228 -0.427) 0.642 2.051 ( 0.572 0.586 1.270) 1.511 2.235 ( 0.240 -2.037 -0.327) 2.077 2.327 ( 1.079 3.737 -0.697) 3.952 2.532 ( 0.258 -0.701 0.308) 0.808 2.564 ( 0.717 1.113 1.632) 2.102 2.610 ( 0.095 1.894 0.939) 2.116 2.635 ( -1.264 2.737 -1.172) 3.235 2.934 ( 1.911 -7.661 4.680) 9.179 5.130 ( 1.492 15.288 -1.269) 15.413 5.318 ( -0.966 -2.353 2.736) 3.736 5.412 ( 0.502 -15.075 -1.514) 15.159 ======================= Grid point 96 (44/132) ======================= q-point: (-0.29 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -4.129 0.527 -1.236) 4.342 0.575 ( -4.726 7.179 3.852) 9.419 0.824 ( -1.406 2.641 -2.241) 3.738 0.982 ( 0.633 10.006 6.070) 11.720 1.378 ( 0.050 12.444 -2.354) 12.665 1.575 ( 0.234 -0.009 -5.019) 5.025 2.035 ( 0.289 0.106 -0.318) 0.443 2.065 ( 0.658 -0.025 0.819) 1.050 2.250 ( 1.023 -2.106 -0.168) 2.347 2.353 ( 1.208 2.998 -1.382) 3.515 2.531 ( -0.332 -0.861 0.196) 0.943 2.572 ( 0.382 0.148 3.229) 3.255 2.615 ( 0.647 5.381 -0.081) 5.420 2.628 ( 0.306 -1.598 -1.714) 2.364 2.968 ( 1.336 -7.116 4.719) 8.642 5.176 ( 2.947 13.131 -1.902) 13.591 5.298 ( -1.116 -1.634 0.925) 2.184 5.444 ( 2.687 -15.241 1.106) 15.515 ======================= Grid point 97 (45/132) ======================= q-point: (-0.14 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -2.847 3.757 2.068) 5.148 0.516 ( -0.135 10.250 3.082) 10.705 0.815 ( 0.562 1.367 -2.196) 2.647 0.980 ( -0.761 11.457 7.089) 13.495 1.376 ( -0.185 11.878 -2.005) 12.048 1.587 ( 0.973 -0.865 -3.787) 4.005 2.038 ( -0.049 0.452 -0.001) 0.455 2.072 ( -0.049 -0.486 -0.493) 0.694 2.264 ( 0.044 -1.666 0.303) 1.694 2.361 ( -0.548 2.246 -2.718) 3.568 2.531 ( 0.488 -1.364 0.996) 1.758 2.583 ( 0.552 -0.274 3.803) 3.853 2.636 ( 1.146 4.088 -3.332) 5.397 2.639 ( 0.864 -1.482 -0.323) 1.746 2.984 ( -0.094 -7.501 4.027) 8.514 5.237 ( 2.105 7.675 -3.309) 8.619 5.273 ( -0.759 -4.734 -0.144) 4.796 5.522 ( 4.539 -10.347 3.309) 11.773 ======================= Grid point 98 (46/132) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 4.379 5.271 4.767) 8.347 0.793 ( 2.930 10.549 -0.918) 10.987 0.866 ( 0.965 2.734 -0.662) 2.974 1.166 ( -0.235 7.266 4.501) 8.550 1.552 ( 0.925 1.554 -3.341) 3.799 1.608 ( -0.622 6.282 -0.203) 6.316 2.021 ( -0.225 -1.227 -1.028) 1.617 2.058 ( -0.601 -0.668 1.452) 1.707 2.208 ( -0.161 -3.272 0.712) 3.352 2.378 ( -0.707 1.249 -1.442) 2.035 2.517 ( 0.061 -0.560 -0.077) 0.569 2.575 ( -0.463 -3.452 0.769) 3.566 2.607 ( 1.200 -0.804 -0.335) 1.483 2.632 ( -0.048 -3.312 2.672) 4.256 2.930 ( -1.732 2.995 -4.029) 5.310 5.011 ( -0.551 -14.700 -0.079) 14.711 5.257 ( -0.019 -1.040 2.642) 2.839 5.626 ( 1.359 5.324 -2.147) 5.899 ======================= Grid point 99 (47/132) ======================= q-point: ( 0.14 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 2.936 4.509 3.958) 6.679 0.836 ( 1.055 8.992 0.400) 9.062 0.895 ( 1.697 2.590 -0.816) 3.202 1.153 ( -0.926 8.172 5.556) 9.925 1.570 ( 0.617 5.134 -3.055) 6.006 1.608 ( 0.654 2.359 -1.059) 2.667 2.011 ( -0.703 -0.919 -1.375) 1.797 2.051 ( -0.000 -0.569 1.900) 1.983 2.206 ( -0.111 -3.043 0.578) 3.099 2.363 ( -0.676 1.012 -1.057) 1.612 2.515 ( -0.257 -0.589 -0.154) 0.661 2.562 ( -0.535 -2.511 0.995) 2.753 2.623 ( -0.632 -3.750 2.101) 4.344 2.641 ( 1.728 -0.870 -0.360) 1.968 2.888 ( -2.100 3.986 -4.282) 6.215 5.009 ( 0.414 -14.705 -0.227) 14.712 5.257 ( 0.129 0.498 1.954) 2.020 5.615 ( -2.274 5.075 -1.058) 5.661 ======================= Grid point 100 (48/132) ======================= q-point: ( 0.29 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -1.687 2.829 2.913) 4.397 0.838 ( -0.553 7.941 0.080) 7.961 0.928 ( 1.367 2.753 -0.998) 3.232 1.136 ( -0.815 7.776 5.749) 9.705 1.577 ( 0.193 6.495 -3.578) 7.418 1.620 ( 0.231 1.289 -2.311) 2.657 1.999 ( -0.251 -0.806 -0.534) 0.999 2.054 ( 0.110 -0.378 2.089) 2.125 2.199 ( -0.513 -3.203 0.594) 3.298 2.353 ( -0.282 0.747 -0.402) 0.894 2.510 ( -0.099 -0.506 -0.022) 0.516 2.556 ( -0.228 -1.809 1.230) 2.199 2.607 ( -0.513 -1.274 1.417) 1.974 2.683 ( 2.228 -3.234 -0.842) 4.017 2.851 ( -1.447 5.294 -3.526) 6.523 5.024 ( 0.955 -14.964 -0.139) 14.995 5.266 ( 0.724 1.798 0.778) 2.088 5.545 ( -4.139 6.312 -0.166) 7.550 ======================= Grid point 101 (49/132) ======================= q-point: ( 0.43 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -3.658 0.678 2.823) 4.670 0.824 ( -0.856 7.078 -0.294) 7.135 0.946 ( 0.238 3.260 -1.939) 3.801 1.119 ( -0.843 6.774 5.231) 8.600 1.575 ( -0.552 3.631 -5.292) 6.441 1.620 ( 0.145 5.002 -2.173) 5.456 2.002 ( 0.388 -0.732 0.428) 0.932 2.054 ( -0.060 -0.453 2.112) 2.161 2.187 ( -0.575 -3.246 0.462) 3.328 2.353 ( 0.321 0.890 -0.017) 0.946 2.511 ( 0.069 -0.479 0.520) 0.711 2.552 ( -0.059 -1.915 1.235) 2.279 2.603 ( -0.218 -0.804 0.761) 1.128 2.721 ( 0.935 -3.092 -1.470) 3.549 2.835 ( 0.374 5.541 -2.231) 5.985 5.044 ( 0.904 -15.329 0.239) 15.358 5.286 ( 1.034 1.117 -0.391) 1.572 5.463 ( -3.461 8.728 0.088) 9.390 ======================= Grid point 102 (50/132) ======================= q-point: (-0.43 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -1.208 -0.276 1.177) 1.709 0.793 ( -2.367 6.931 -1.127) 7.410 0.932 ( -1.616 3.623 -2.169) 4.521 1.113 ( 0.492 5.781 4.521) 7.356 1.557 ( -0.867 1.819 -5.725) 6.069 1.630 ( 0.643 7.693 -1.484) 7.861 2.011 ( 0.457 -0.791 0.406) 1.000 2.055 ( 0.185 -0.700 2.360) 2.468 2.180 ( 0.010 -3.273 0.388) 3.296 2.367 ( 0.977 1.068 0.117) 1.452 2.512 ( 0.077 -0.849 0.408) 0.945 2.555 ( 0.299 -2.153 1.552) 2.671 2.591 ( -0.807 -0.876 0.241) 1.216 2.709 ( -1.727 -0.800 -1.496) 2.421 2.872 ( 2.748 3.267 -1.384) 4.488 5.058 ( 0.327 -15.823 0.592) 15.838 5.289 ( -0.993 -1.653 -0.494) 1.990 5.431 ( 0.881 11.989 -0.527) 12.033 ======================= Grid point 103 (51/132) ======================= q-point: (-0.29 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -0.981 1.587 -0.803) 2.031 0.739 ( -2.018 8.759 -2.300) 9.278 0.890 ( -2.055 3.665 -1.349) 4.413 1.136 ( 1.381 5.105 3.886) 6.563 1.544 ( -0.361 1.570 -4.817) 5.079 1.638 ( -0.060 7.967 -0.776) 8.005 2.018 ( 0.208 -1.240 -0.173) 1.269 2.062 ( 0.385 -0.756 2.324) 2.474 2.191 ( 0.949 -3.493 0.686) 3.684 2.386 ( 0.739 1.101 -0.198) 1.340 2.512 ( -0.082 -0.896 -0.176) 0.917 2.564 ( 0.555 -2.045 2.071) 2.963 2.579 ( -0.178 -1.370 -0.103) 1.385 2.668 ( -1.906 -1.148 -0.426) 2.266 2.925 ( 2.103 2.680 -1.762) 3.836 5.053 ( -0.809 -15.869 0.483) 15.897 5.264 ( -0.884 -1.660 0.948) 2.106 5.484 ( 3.746 10.663 -1.773) 11.440 ======================= Grid point 104 (52/132) ======================= q-point: (-0.14 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.137 3.979 1.553) 4.273 0.737 ( 1.844 10.995 -2.466) 11.418 0.861 ( -0.557 3.166 -0.691) 3.288 1.160 ( 0.767 5.874 3.833) 7.056 1.541 ( 0.193 1.272 -3.862) 4.070 1.626 ( -0.932 7.450 -0.227) 7.512 2.022 ( 0.139 -1.467 -0.636) 1.605 2.066 ( -0.093 -0.677 1.777) 1.904 2.208 ( 0.378 -3.631 0.882) 3.755 2.390 ( -0.349 1.114 -1.099) 1.603 2.514 ( 0.227 -0.648 -0.220) 0.721 2.576 ( 0.364 -2.957 1.247) 3.230 2.586 ( 0.831 -0.483 0.477) 1.073 2.639 ( -0.870 -2.970 1.046) 3.267 2.949 ( 0.141 2.669 -2.887) 3.934 5.030 ( -1.247 -15.129 0.144) 15.181 5.257 ( -0.062 -1.836 2.338) 2.973 5.567 ( 3.960 7.819 -2.454) 9.102 ======================= Grid point 105 (53/132) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 3.715 2.989 4.584) 6.614 0.929 ( 1.030 3.926 1.666) 4.388 0.991 ( 1.503 7.596 -3.834) 8.640 1.242 ( 0.891 0.488 -0.196) 1.035 1.550 ( 0.527 0.459 -0.663) 0.964 1.753 ( -0.399 5.824 0.344) 5.848 1.985 ( 0.069 -2.747 0.994) 2.922 2.036 ( -0.565 -1.009 0.757) 1.382 2.129 ( 0.139 -3.976 0.467) 4.005 2.397 ( -0.948 0.743 -1.433) 1.872 2.483 ( -0.295 -3.360 0.875) 3.485 2.512 ( -0.225 -0.290 0.103) 0.381 2.592 ( -0.539 -0.409 1.016) 1.221 2.620 ( 1.563 0.296 -0.397) 1.640 2.990 ( -1.143 2.258 -4.987) 5.593 4.751 ( -0.294 -10.120 0.051) 10.125 5.231 ( 0.718 -1.189 2.859) 3.179 5.732 ( 0.330 4.518 -1.567) 4.793 ======================= Grid point 106 (54/132) ======================= q-point: ( 0.14 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 1.981 1.940 4.241) 5.067 0.960 ( 1.668 3.622 1.323) 4.201 1.003 ( -0.145 6.953 -3.099) 7.614 1.254 ( 0.113 1.587 0.944) 1.850 1.568 ( 1.157 0.389 -0.895) 1.514 1.747 ( -0.257 5.844 -0.009) 5.850 1.989 ( 0.245 -1.941 0.546) 2.031 2.022 ( -0.544 -1.509 1.406) 2.133 2.132 ( 0.012 -3.628 0.565) 3.672 2.374 ( -1.093 0.392 -1.289) 1.735 2.479 ( -0.030 -3.715 0.689) 3.779 2.507 ( -0.163 -0.299 0.155) 0.374 2.584 ( -0.187 -0.317 1.263) 1.316 2.653 ( 1.540 0.549 -0.888) 1.861 2.960 ( -1.490 2.714 -5.342) 6.175 4.750 ( 0.227 -10.140 -0.089) 10.143 5.249 ( 0.962 -0.773 2.687) 2.957 5.719 ( -1.587 4.464 -1.152) 4.876 ======================= Grid point 107 (55/132) ======================= q-point: ( 0.29 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -1.954 2.221 3.453) 4.547 0.977 ( -0.447 3.660 -2.410) 4.405 1.000 ( 0.443 6.009 -0.845) 6.084 1.246 ( -0.850 2.737 1.717) 3.341 1.586 ( 0.343 0.280 -2.199) 2.243 1.744 ( 0.018 5.259 -0.560) 5.289 1.990 ( 0.009 -0.266 -0.053) 0.272 2.021 ( 0.221 -2.608 2.993) 3.976 2.124 ( -0.750 -3.772 0.670) 3.904 2.360 ( -0.181 0.306 -0.852) 0.923 2.481 ( 0.127 -3.616 1.108) 3.784 2.507 ( 0.173 0.022 0.563) 0.589 2.585 ( 0.227 -0.585 1.106) 1.272 2.683 ( 1.403 1.063 -2.341) 2.929 2.934 ( -0.984 2.643 -4.888) 5.643 4.759 ( 0.555 -10.529 -0.121) 10.544 5.267 ( 0.670 -0.689 1.768) 2.012 5.675 ( -2.384 5.490 -0.629) 6.018 ======================= Grid point 108 (56/132) ======================= q-point: ( 0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -3.786 3.712 3.524) 6.367 0.958 ( -1.042 5.375 -3.756) 6.640 1.009 ( 0.074 3.548 -1.453) 3.834 1.223 ( -1.317 3.174 1.736) 3.850 1.581 ( -0.660 0.198 -3.670) 3.734 1.749 ( 0.509 4.576 -0.798) 4.673 1.995 ( 0.390 0.014 0.594) 0.711 2.024 ( -0.004 -2.236 3.166) 3.876 2.108 ( -0.641 -4.323 0.663) 4.420 2.366 ( 0.695 0.689 -0.523) 1.110 2.482 ( -0.048 -3.258 1.681) 3.666 2.510 ( 0.023 0.235 1.290) 1.311 2.590 ( 0.106 -0.552 0.244) 0.612 2.707 ( 0.806 0.812 -3.462) 3.646 2.922 ( 0.006 2.455 -4.061) 4.745 4.770 ( 0.473 -10.990 -0.011) 11.000 5.273 ( -0.241 -1.135 0.735) 1.374 5.634 ( -1.274 6.875 -0.331) 7.000 ======================= Grid point 109 (57/132) ======================= q-point: (-0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -1.028 4.632 1.981) 5.142 0.934 ( -1.254 6.366 -4.846) 8.098 0.996 ( -1.391 2.927 -1.867) 3.740 1.201 ( -0.566 2.919 1.323) 3.254 1.565 ( -0.681 0.154 -3.810) 3.873 1.763 ( 0.710 4.156 -0.446) 4.240 2.000 ( -0.143 -0.512 0.708) 0.885 2.025 ( 0.272 -1.806 2.879) 3.410 2.102 ( 0.133 -4.232 0.921) 4.333 2.386 ( 1.128 0.947 -0.353) 1.514 2.481 ( -0.092 -2.746 1.829) 3.301 2.511 ( 0.192 -0.217 1.523) 1.550 2.583 ( -0.801 -0.248 -0.354) 0.910 2.704 ( -1.170 0.577 -3.271) 3.522 2.938 ( 1.641 1.963 -3.683) 4.485 4.776 ( 0.058 -11.238 0.143) 11.239 5.257 ( -1.167 -1.379 0.322) 1.835 5.630 ( 0.875 7.389 -0.433) 7.453 ======================= Grid point 110 (58/132) ======================= q-point: (-0.29 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.105 3.994 0.108) 3.997 0.919 ( 0.335 8.325 -5.809) 10.157 0.958 ( -2.027 3.028 -0.837) 3.738 1.203 ( 0.614 1.776 0.486) 1.941 1.554 ( -0.428 0.212 -2.723) 2.764 1.771 ( -0.015 4.312 0.170) 4.315 1.991 ( -0.481 -1.429 0.746) 1.682 2.035 ( 0.509 -1.601 1.989) 2.604 2.113 ( 0.761 -3.999 1.177) 4.237 2.407 ( 0.763 0.945 -0.651) 1.378 2.480 ( 0.127 -2.428 2.028) 3.166 2.518 ( 0.216 -0.670 1.140) 1.340 2.567 ( -0.364 -0.053 -0.419) 0.557 2.666 ( -2.246 0.480 -2.184) 3.169 2.977 ( 1.799 1.482 -3.818) 4.474 4.772 ( -0.423 -11.067 0.218) 11.077 5.233 ( -0.970 -1.329 0.921) 1.886 5.664 ( 2.161 6.740 -0.939) 7.140 ======================= Grid point 111 (59/132) ======================= q-point: (-0.14 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 1.070 3.796 1.858) 4.360 0.925 ( -0.748 4.091 0.257) 4.167 0.950 ( 2.166 8.172 -4.739) 9.692 1.221 ( 1.085 0.624 -0.321) 1.292 1.547 ( -0.176 0.347 -1.391) 1.444 1.764 ( -0.562 5.039 0.437) 5.089 1.985 ( -0.103 -2.233 0.720) 2.349 2.041 ( 0.022 -1.393 1.399) 1.974 2.125 ( 0.317 -4.120 0.798) 4.209 2.411 ( -0.328 0.863 -1.274) 1.573 2.486 ( 0.158 -2.656 1.717) 3.167 2.515 ( -0.235 -0.473 0.283) 0.599 2.579 ( 1.341 -0.261 0.693) 1.532 2.624 ( -1.640 0.293 -1.183) 2.043 3.000 ( 0.341 1.640 -4.314) 4.628 4.761 ( -0.598 -10.543 0.179) 10.561 5.223 ( -0.034 -1.372 2.081) 2.493 5.708 ( 1.913 5.543 -1.475) 6.047 ======================= Grid point 112 (60/132) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 2.499 1.021 4.761) 5.473 0.994 ( 1.222 2.012 2.435) 3.387 1.105 ( 1.064 3.555 -4.165) 5.579 1.215 ( 0.522 -2.117 -3.678) 4.276 1.570 ( 1.141 0.979 1.612) 2.204 1.831 ( -0.292 1.804 0.575) 1.916 1.923 ( -0.113 -2.248 2.708) 3.522 2.028 ( -0.534 0.106 -0.229) 0.590 2.069 ( 0.765 -1.710 -0.233) 1.887 2.413 ( -0.876 0.913 -0.816) 1.505 2.439 ( -0.973 -1.363 -0.603) 1.780 2.509 ( -0.391 -0.052 0.581) 0.702 2.589 ( -0.284 -0.087 1.235) 1.270 2.623 ( 1.330 0.067 -1.218) 1.805 3.019 ( -0.529 0.664 -5.428) 5.494 4.614 ( -0.156 -3.367 0.096) 3.372 5.214 ( 0.920 -0.439 2.934) 3.106 5.796 ( -0.060 1.642 -0.951) 1.898 ======================= Grid point 113 (61/132) ======================= q-point: ( 0.14 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 1.762 0.546 4.284) 4.665 1.015 ( 0.565 1.496 1.769) 2.384 1.124 ( 0.733 4.837 -3.634) 6.094 1.230 ( 0.789 -3.002 -2.928) 4.267 1.599 ( 1.418 1.633 1.860) 2.852 1.818 ( -0.873 1.166 0.558) 1.560 1.937 ( 1.229 -1.762 2.537) 3.325 2.011 ( -0.957 -0.090 -0.422) 1.050 2.081 ( 0.184 -1.247 0.351) 1.308 2.387 ( -1.292 0.901 -1.657) 2.287 2.425 ( -0.309 -1.802 -0.032) 1.829 2.505 ( 0.060 0.046 0.542) 0.547 2.578 ( -0.615 -0.329 1.020) 1.236 2.661 ( 2.116 0.231 -1.425) 2.562 2.996 ( -1.505 0.852 -5.329) 5.602 4.612 ( -0.001 -3.414 0.027) 3.414 5.237 ( 1.129 -0.356 2.932) 3.162 5.782 ( -1.235 1.632 -0.827) 2.208 ======================= Grid point 114 (62/132) ======================= q-point: ( 0.29 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.682 0.988 2.955) 3.189 1.016 ( -0.394 0.868 -0.333) 1.010 1.131 ( -0.073 5.810 -3.721) 6.899 1.238 ( -0.044 -3.005 -2.846) 4.139 1.617 ( 0.083 1.820 1.472) 2.342 1.801 ( -0.656 0.655 0.269) 0.966 1.963 ( 1.156 -1.329 2.827) 3.331 1.999 ( -0.050 0.074 0.078) 0.118 2.067 ( -1.525 -1.552 0.649) 2.271 2.374 ( 0.144 1.037 -1.175) 1.574 2.426 ( 0.341 -1.933 0.019) 1.963 2.510 ( 0.383 0.143 0.921) 1.008 2.570 ( -0.044 -0.626 0.446) 0.770 2.703 ( 1.794 0.647 -2.426) 3.086 2.964 ( -1.402 0.567 -4.737) 4.972 4.613 ( 0.142 -3.636 0.037) 3.639 5.255 ( 0.497 -0.374 2.120) 2.209 5.752 ( -1.513 1.949 -0.495) 2.517 ======================= Grid point 115 (63/132) ======================= q-point: ( 0.43 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -1.753 2.415 2.266) 3.747 1.003 ( -0.691 0.418 -1.676) 1.860 1.121 ( -0.781 5.906 -4.788) 7.642 1.230 ( -0.623 -2.427 -3.420) 4.239 1.602 ( -1.354 1.332 0.704) 2.026 1.794 ( 0.017 0.393 0.118) 0.410 1.980 ( 0.448 -1.085 3.154) 3.366 2.005 ( 0.220 0.557 0.747) 0.957 2.034 ( -1.060 -2.548 0.684) 2.843 2.388 ( 0.945 1.316 -0.459) 1.684 2.435 ( 0.440 -1.609 0.323) 1.699 2.517 ( 0.169 0.270 1.430) 1.465 2.574 ( 0.257 -0.749 -0.516) 0.945 2.727 ( 0.463 0.741 -3.449) 3.558 2.945 ( -0.247 0.267 -4.088) 4.104 4.617 ( 0.174 -3.872 0.116) 3.878 5.255 ( -0.503 -0.493 1.112) 1.317 5.728 ( -0.623 2.327 -0.186) 2.416 ======================= Grid point 116 (64/132) ======================= q-point: (-0.43 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -1.129 3.313 1.459) 3.792 0.989 ( -0.614 0.264 -1.783) 1.904 1.100 ( -1.126 5.729 -6.087) 8.434 1.218 ( -0.444 -1.481 -3.833) 4.133 1.573 ( -1.208 0.525 0.259) 1.342 1.802 ( 0.688 0.368 0.278) 0.828 1.982 ( -0.390 -0.818 3.163) 3.290 1.999 ( -0.103 -1.072 0.198) 1.095 2.037 ( 0.633 -1.395 1.382) 2.063 2.408 ( 1.008 1.141 0.001) 1.522 2.442 ( 0.237 -1.180 0.711) 1.398 2.517 ( -0.056 0.424 1.520) 1.579 2.574 ( -0.272 -0.492 -0.933) 1.090 2.716 ( -1.487 0.386 -3.642) 3.953 2.955 ( 1.239 0.118 -3.860) 4.056 4.620 ( 0.089 -3.934 0.198) 3.940 5.237 ( -1.155 -0.541 0.629) 1.423 5.730 ( 0.766 2.441 -0.143) 2.563 ======================= Grid point 117 (65/132) ======================= q-point: (-0.29 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -1.152 2.617 0.884) 2.993 0.979 ( -0.390 0.460 -0.638) 0.878 1.082 ( -0.346 5.568 -6.395) 8.487 1.211 ( -0.154 -0.876 -4.001) 4.099 1.556 ( -0.418 0.082 0.403) 0.586 1.817 ( 0.706 0.747 0.567) 1.174 1.966 ( -1.158 -0.780 3.058) 3.362 2.009 ( 0.931 -0.791 -0.337) 1.267 2.048 ( 0.440 -1.873 1.154) 2.243 2.426 ( 0.498 0.949 -0.213) 1.092 2.446 ( 0.279 -1.087 1.301) 1.719 2.517 ( 0.023 0.197 1.170) 1.186 2.569 ( 0.006 0.103 -0.671) 0.679 2.672 ( -2.541 0.080 -2.778) 3.766 2.987 ( 1.736 -0.024 -4.225) 4.568 4.620 ( -0.066 -3.775 0.225) 3.782 5.214 ( -0.947 -0.514 1.046) 1.502 5.755 ( 1.536 2.260 -0.410) 2.763 ======================= Grid point 118 (66/132) ======================= q-point: (-0.14 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.350 1.865 2.615) 3.231 0.976 ( 0.296 1.313 1.135) 1.761 1.086 ( 0.715 4.139 -5.329) 6.785 1.210 ( 0.089 -1.056 -4.046) 4.182 1.555 ( 0.299 0.309 0.998) 1.086 1.829 ( 0.395 1.516 0.591) 1.675 1.939 ( -1.286 -1.615 3.005) 3.645 2.027 ( 0.604 0.254 -0.204) 0.686 2.056 ( 0.434 -2.484 0.032) 2.521 2.425 ( -0.371 0.512 -0.084) 0.638 2.452 ( -0.056 -0.771 0.032) 0.774 2.516 ( -0.224 0.117 0.830) 0.868 2.579 ( 0.895 0.127 0.272) 0.944 2.626 ( -1.535 -0.018 -1.533) 2.170 3.016 ( 0.885 0.191 -4.932) 5.015 4.617 ( -0.185 -3.524 0.182) 3.533 5.204 ( -0.011 -0.494 2.084) 2.142 5.784 ( 1.150 1.928 -0.772) 2.374 ======================= Grid point 154 (67/132) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -1.814 0.000 8.516) 8.707 0.561 ( -2.375 0.000 11.132) 11.382 0.793 ( 2.599 0.000 -5.900) 6.448 0.918 ( 1.057 0.000 18.310) 18.341 0.969 ( 1.729 0.000 -5.346) 5.618 1.559 ( 1.344 0.000 -7.144) 7.270 1.968 ( -0.646 0.000 -0.439) 0.781 1.991 ( 0.529 0.000 -0.108) 0.540 2.014 ( -0.427 0.000 -3.362) 3.389 2.298 ( 0.018 0.000 0.376) 0.376 2.482 ( -0.040 0.000 2.024) 2.024 2.577 ( -0.880 0.000 -0.601) 1.065 2.666 ( -0.522 0.000 -1.453) 1.544 2.852 ( 2.254 0.000 2.682) 3.503 3.468 ( -2.180 0.000 0.648) 2.274 4.678 ( -0.058 0.000 -0.109) 0.123 5.395 ( 2.034 0.000 -2.205) 3.000 6.087 ( -2.694 0.000 0.064) 2.694 ======================= Grid point 155 (68/132) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 3.342 0.000 6.540) 7.345 0.520 ( -0.942 0.000 10.834) 10.875 0.836 ( 1.095 0.000 -5.766) 5.869 0.939 ( 0.609 0.000 17.028) 17.039 0.991 ( 0.335 0.000 -4.937) 4.948 1.559 ( -1.172 0.000 -8.587) 8.667 1.942 ( -1.692 0.000 -0.097) 1.694 2.011 ( 0.112 0.000 -2.946) 2.948 2.013 ( 1.408 0.000 -0.324) 1.445 2.305 ( 0.453 0.000 0.349) 0.572 2.493 ( 0.968 0.000 2.928) 3.084 2.555 ( -1.005 0.000 -0.461) 1.106 2.650 ( -0.978 0.000 -1.178) 1.531 2.908 ( 2.394 0.000 0.696) 2.493 3.339 ( -8.671 0.000 5.531) 10.285 4.677 ( -0.085 0.000 -0.057) 0.103 5.457 ( 3.455 0.000 -4.487) 5.663 5.947 ( -9.363 0.000 5.004) 10.616 ======================= Grid point 156 (69/132) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 4.845 0.000 0.844) 4.918 0.542 ( 2.711 0.000 8.769) 9.178 0.821 ( -2.342 0.000 -4.851) 5.387 0.945 ( -0.196 0.000 14.762) 14.763 0.983 ( -0.879 0.000 -4.551) 4.635 1.519 ( -2.388 0.000 -8.682) 9.005 1.912 ( -0.928 0.000 -0.127) 0.936 2.015 ( 0.318 0.000 -2.768) 2.787 2.040 ( 1.068 0.000 -0.096) 1.072 2.307 ( -0.298 0.000 0.313) 0.432 2.515 ( 0.805 0.000 2.916) 3.025 2.545 ( 0.176 0.000 -0.217) 0.280 2.634 ( -0.346 0.000 -0.605) 0.697 2.902 ( -3.568 0.000 2.569) 4.396 3.217 ( -1.701 0.000 7.300) 7.495 4.675 ( -0.038 0.000 -0.004) 0.038 5.501 ( -0.117 0.000 -4.283) 4.285 5.782 ( -5.294 0.000 6.121) 8.092 ======================= Grid point 157 (70/132) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -0.494 0.000 -5.071) 5.095 0.601 ( 2.167 0.000 6.774) 7.112 0.774 ( -1.214 0.000 -3.418) 3.627 0.936 ( -0.584 0.000 13.627) 13.639 0.962 ( -1.106 0.000 -4.138) 4.283 1.469 ( -2.087 0.000 -7.908) 8.179 1.908 ( 0.454 0.000 -0.621) 0.769 2.022 ( 0.304 0.000 -2.564) 2.582 2.050 ( -0.134 0.000 0.504) 0.521 2.298 ( -0.362 0.000 0.255) 0.443 2.526 ( 0.547 0.000 1.800) 1.881 2.551 ( 0.090 0.000 0.582) 0.589 2.643 ( 1.034 0.000 -0.697) 1.247 2.817 ( -3.283 0.000 5.515) 6.418 3.235 ( 1.951 0.000 5.633) 5.961 4.675 ( 0.032 0.000 0.013) 0.034 5.449 ( -3.570 0.000 -0.911) 3.684 5.751 ( 1.315 0.000 2.264) 2.618 ======================= Grid point 158 (71/132) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -2.723 0.000 -5.221) 5.889 0.618 ( -0.427 0.000 6.858) 6.871 0.756 ( -1.137 0.000 -2.423) 2.677 0.937 ( 0.261 0.000 13.496) 13.499 0.939 ( -1.000 0.000 -4.079) 4.199 1.441 ( -0.359 0.000 -6.903) 6.912 1.925 ( 1.078 0.000 -1.325) 1.708 2.027 ( 0.282 0.000 -2.671) 2.686 2.037 ( -1.073 0.000 1.107) 1.542 2.299 ( 0.444 0.000 0.219) 0.495 2.532 ( -0.262 0.000 2.052) 2.069 2.557 ( 0.733 0.000 -0.626) 0.964 2.663 ( 0.779 0.000 -1.275) 1.495 2.787 ( 0.035 0.000 6.764) 6.764 3.274 ( 1.843 0.000 4.382) 4.754 4.676 ( 0.069 0.000 -0.018) 0.072 5.396 ( -1.367 0.000 1.242) 1.847 5.803 ( 3.575 0.000 0.213) 3.581 ======================= Grid point 159 (72/132) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -1.067 0.000 -0.280) 1.103 0.603 ( -0.723 0.000 8.612) 8.642 0.739 ( -0.162 0.000 -1.501) 1.510 0.925 ( -0.207 0.000 -4.644) 4.649 0.927 ( -1.428 0.000 14.500) 14.570 1.458 ( 1.987 0.000 -5.956) 6.279 1.947 ( 1.057 0.000 -1.574) 1.896 2.013 ( -1.168 0.000 1.135) 1.629 2.031 ( 0.081 0.000 -3.312) 3.313 2.308 ( 0.218 0.000 0.281) 0.356 2.518 ( -1.068 0.000 1.654) 1.969 2.573 ( 0.741 0.000 -1.143) 1.362 2.673 ( 0.261 0.000 -1.621) 1.642 2.805 ( 1.169 0.000 7.254) 7.348 3.326 ( 3.663 0.000 2.570) 4.475 4.678 ( 0.066 0.000 -0.075) 0.100 5.385 ( -0.172 0.000 2.091) 2.099 5.902 ( 6.236 0.000 -0.273) 6.242 ======================= Grid point 160 (73/132) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -2.175 0.000 5.356) 5.780 0.592 ( -0.757 0.000 10.329) 10.356 0.751 ( 1.343 0.000 -3.925) 4.148 0.905 ( -0.312 0.000 17.298) 17.301 0.935 ( 1.309 0.000 -5.320) 5.478 1.512 ( 2.954 0.000 -5.843) 6.548 1.966 ( 0.705 0.000 -1.156) 1.354 1.993 ( -0.647 0.000 0.589) 0.875 2.026 ( -0.555 0.000 -3.702) 3.744 2.304 ( -0.485 0.000 0.360) 0.603 2.494 ( -1.064 0.000 1.735) 2.035 2.584 ( 0.197 0.000 -1.186) 1.202 2.673 ( -0.183 0.000 -1.607) 1.618 2.824 ( 0.760 0.000 5.661) 5.712 3.424 ( 5.020 0.000 0.723) 5.072 4.679 ( 0.016 0.000 -0.116) 0.117 5.380 ( -0.181 0.000 0.580) 0.608 6.041 ( 6.116 0.000 -0.663) 6.152 ======================= Grid point 161 (74/132) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -0.654 1.690 7.221) 7.445 0.637 ( 0.323 5.015 10.032) 11.221 0.776 ( 2.028 -0.403 -4.036) 4.534 0.970 ( 0.848 5.378 10.877) 12.163 1.093 ( 0.669 10.212 -1.637) 10.364 1.547 ( 1.263 -0.983 -6.622) 6.813 1.998 ( -0.282 1.816 -0.465) 1.895 2.014 ( -0.655 0.682 -2.394) 2.574 2.113 ( -0.321 9.838 -1.693) 9.988 2.295 ( -0.043 -0.339 0.202) 0.397 2.511 ( 0.072 2.910 1.171) 3.138 2.566 ( -0.892 -1.011 -0.459) 1.425 2.648 ( -0.447 -1.650 -1.478) 2.260 2.791 ( 1.773 -5.185 3.048) 6.270 3.294 ( -1.924 -13.364 2.766) 13.782 4.887 ( -0.310 16.052 -2.184) 16.203 5.361 ( 1.844 -3.364 -2.219) 4.432 5.933 ( -1.725 -13.526 1.646) 13.734 ======================= Grid point 162 (75/132) ======================= q-point: ( 0.14 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 4.790 3.890 4.737) 7.780 0.639 ( 0.020 8.370 8.828) 12.165 0.819 ( 1.577 -0.900 -4.961) 5.283 0.979 ( -0.040 4.347 12.486) 13.221 1.099 ( -0.097 9.324 -2.660) 9.696 1.549 ( -0.957 -0.826 -8.165) 8.263 1.985 ( -0.938 3.146 0.275) 3.294 2.007 ( 0.074 -0.176 -2.661) 2.668 2.114 ( 0.331 8.782 -1.010) 8.846 2.297 ( 0.182 -0.704 0.307) 0.789 2.514 ( 0.319 2.200 2.133) 3.081 2.545 ( -0.842 -0.840 -0.371) 1.246 2.633 ( -0.931 -1.569 -1.174) 2.170 2.836 ( 1.813 -6.073 1.362) 6.482 3.210 ( -5.258 -10.362 5.622) 12.908 4.861 ( -1.805 14.669 -1.265) 14.834 5.419 ( 3.341 -3.710 -4.054) 6.432 5.828 ( -7.542 -10.652 4.523) 13.814 ======================= Grid point 163 (76/132) ======================= q-point: ( 0.29 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 3.333 2.611 0.508) 4.264 0.659 ( 1.967 8.658 7.853) 11.853 0.819 ( -1.528 0.059 -4.328) 4.590 0.976 ( -0.291 3.606 11.383) 11.944 1.090 ( -0.618 9.463 -3.057) 9.963 1.513 ( -2.225 -0.451 -8.544) 8.841 1.968 ( -0.559 4.063 0.104) 4.102 2.013 ( 0.432 -0.092 -2.416) 2.456 2.122 ( 0.350 7.570 -0.487) 7.594 2.297 ( -0.281 -0.883 0.299) 0.974 2.520 ( 0.153 0.196 1.091) 1.119 2.543 ( 0.582 0.225 1.177) 1.332 2.619 ( -0.208 -1.288 -0.614) 1.442 2.829 ( -2.761 -5.855 2.357) 6.889 3.142 ( -0.621 -6.993 6.294) 9.429 4.828 ( -1.226 13.020 -0.475) 13.086 5.468 ( 0.606 -3.201 -4.254) 5.359 5.683 ( -5.165 -8.999 5.508) 11.747 ======================= Grid point 164 (77/132) ======================= q-point: ( 0.43 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -0.574 0.549 -3.940) 4.019 0.700 ( 1.351 7.218 6.604) 9.876 0.785 ( -0.992 1.118 -2.837) 3.207 0.966 ( -0.755 3.511 10.185) 10.800 1.076 ( -0.700 10.065 -2.983) 10.521 1.467 ( -1.978 -0.177 -7.810) 8.059 1.966 ( 0.368 4.310 -0.303) 4.336 2.020 ( 0.276 0.027 -2.128) 2.146 2.127 ( 0.106 7.156 -0.195) 7.160 2.288 ( -0.400 -0.857 0.298) 0.991 2.530 ( 0.890 -0.027 0.218) 0.917 2.550 ( -0.099 0.339 1.725) 1.761 2.627 ( 0.812 -1.216 -0.468) 1.535 2.762 ( -2.710 -4.537 4.220) 6.763 3.165 ( 1.856 -6.740 5.086) 8.645 4.812 ( -0.319 12.178 -0.202) 12.184 5.429 ( -3.217 -1.833 -1.237) 3.904 5.650 ( 1.061 -9.614 2.253) 9.931 ======================= Grid point 165 (78/132) ======================= q-point: (-0.43 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -2.495 0.937 -4.078) 4.871 0.711 ( -0.477 6.576 7.114) 9.700 0.766 ( -1.248 1.188 -2.022) 2.656 0.960 ( -0.054 3.237 8.944) 9.511 1.064 ( -0.291 10.669 -2.096) 10.877 1.441 ( -0.285 0.064 -6.736) 6.743 1.979 ( 0.735 3.854 -0.725) 3.990 2.025 ( 0.218 0.232 -1.992) 2.018 2.127 ( -0.029 8.042 -0.421) 8.053 2.287 ( 0.294 -1.101 0.314) 1.182 2.541 ( -0.627 0.369 0.820) 1.097 2.552 ( 0.987 0.184 0.227) 1.029 2.640 ( 0.435 -1.975 -0.825) 2.184 2.737 ( 0.108 -4.141 5.331) 6.751 3.200 ( 1.501 -7.005 3.898) 8.156 4.814 ( 0.522 12.326 -0.297) 12.340 5.379 ( -1.413 -1.583 0.801) 2.269 5.693 ( 2.968 -10.379 0.518) 10.807 ======================= Grid point 166 (79/132) ======================= q-point: (-0.29 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -1.709 0.735 0.270) 1.880 0.678 ( -2.492 4.962 9.647) 11.131 0.747 ( -0.340 1.045 -0.793) 1.355 0.953 ( -0.579 4.370 6.845) 8.141 1.065 ( 0.317 11.222 -0.732) 11.250 1.457 ( 1.818 0.007 -5.782) 6.061 1.992 ( 0.523 2.942 -0.906) 3.122 2.029 ( 0.117 0.838 -2.164) 2.323 2.128 ( 0.077 9.443 -1.416) 9.549 2.296 ( 0.372 -1.174 0.252) 1.257 2.527 ( -0.847 0.752 0.946) 1.476 2.567 ( 0.574 -0.352 -0.597) 0.899 2.648 ( 0.321 -2.283 -1.300) 2.647 2.753 ( 1.024 -4.280 6.080) 7.506 3.234 ( 2.026 -8.256 2.424) 8.839 4.834 ( 1.463 13.543 -0.828) 13.647 5.364 ( -0.537 -2.084 1.481) 2.612 5.776 ( 5.192 -11.700 0.474) 12.809 ======================= Grid point 167 (80/132) ======================= q-point: (-0.14 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -2.763 0.200 4.736) 5.486 0.637 ( -1.030 2.883 10.760) 11.187 0.750 ( 0.632 0.667 -1.307) 1.598 0.951 ( 0.502 5.627 7.972) 9.770 1.077 ( 0.794 11.240 -0.736) 11.292 1.505 ( 2.632 -0.537 -5.553) 6.169 1.999 ( 0.173 2.020 -0.898) 2.218 2.026 ( -0.379 1.157 -2.326) 2.625 2.124 ( -0.475 10.224 -2.099) 10.447 2.298 ( -0.134 -0.660 0.145) 0.689 2.512 ( -0.381 1.840 1.129) 2.192 2.575 ( 0.069 -0.781 -0.903) 1.196 2.652 ( 0.056 -1.974 -1.526) 2.495 2.770 ( 0.578 -4.537 5.285) 6.989 3.283 ( 2.292 -11.455 1.719) 11.808 4.870 ( 1.712 15.414 -1.819) 15.616 5.351 ( -0.509 -2.865 0.162) 2.914 5.890 ( 5.060 -13.450 0.865) 14.396 ======================= Grid point 168 (81/132) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 2.200 7.145 3.265) 8.158 0.720 ( 2.498 3.618 4.391) 6.214 0.805 ( 1.267 3.097 2.976) 4.478 1.104 ( 0.418 6.502 2.485) 6.974 1.330 ( -0.168 12.070 -0.332) 12.076 1.530 ( 0.915 -0.255 -4.476) 4.576 2.001 ( -0.513 -0.389 -1.984) 2.086 2.067 ( -0.556 2.840 0.782) 2.998 2.260 ( -0.551 0.315 0.476) 0.793 2.304 ( -0.264 4.077 -0.988) 4.204 2.535 ( -0.212 -1.334 -0.179) 1.362 2.599 ( -0.228 1.273 -1.117) 1.709 2.620 ( 0.086 2.363 -1.211) 2.656 2.687 ( 0.399 -3.935 2.548) 4.705 3.018 ( -1.350 -13.044 2.043) 13.272 5.188 ( -2.065 9.261 -0.218) 9.491 5.259 ( 2.018 -4.654 -2.115) 5.496 5.637 ( 0.525 -12.705 0.952) 12.752 ======================= Grid point 169 (82/132) ======================= q-point: ( 0.14 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 3.642 6.861 1.689) 7.949 0.769 ( 1.950 3.909 2.808) 5.193 0.832 ( 1.056 2.859 1.758) 3.519 1.103 ( -0.545 6.564 3.782) 7.596 1.324 ( -0.351 11.881 -0.851) 11.917 1.533 ( -0.586 -0.385 -6.097) 6.137 1.996 ( 0.100 -0.462 -1.425) 1.501 2.058 ( -0.270 3.224 1.013) 3.391 2.254 ( -0.102 0.552 0.733) 0.924 2.303 ( 0.029 3.916 -0.542) 3.954 2.524 ( -0.721 -0.889 -0.310) 1.186 2.581 ( -1.174 1.875 -0.234) 2.224 2.607 ( -0.766 1.530 -0.552) 1.798 2.716 ( 1.635 -4.864 0.968) 5.222 2.979 ( -2.104 -11.684 3.523) 12.384 5.142 ( -2.119 9.682 -0.093) 9.912 5.303 ( 2.068 -7.125 -1.700) 7.612 5.599 ( -3.913 -8.945 0.743) 9.791 ======================= Grid point 170 (83/132) ======================= q-point: ( 0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.520 4.110 0.012) 4.143 0.798 ( 1.045 4.367 5.738) 7.286 0.840 ( -0.407 2.551 -1.129) 2.819 1.090 ( -0.605 6.390 3.787) 7.452 1.317 ( -0.300 11.736 -1.729) 11.867 1.507 ( -1.764 0.154 -7.106) 7.323 2.002 ( 0.428 -0.205 -0.718) 0.860 2.056 ( 0.077 3.577 0.812) 3.669 2.251 ( -0.287 0.398 0.771) 0.914 2.303 ( -0.067 4.212 -0.484) 4.240 2.512 ( -0.318 -0.601 -0.658) 0.946 2.565 ( -0.295 0.843 0.728) 1.152 2.604 ( 0.517 0.896 0.324) 1.085 2.724 ( -1.108 -3.347 0.112) 3.528 2.955 ( 0.106 -10.743 4.165) 11.523 5.108 ( -1.085 12.237 -0.015) 12.285 5.340 ( 1.598 -10.837 -1.302) 11.031 5.500 ( -5.141 -5.423 0.909) 7.528 ======================= Grid point 171 (84/132) ======================= q-point: ( 0.43 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -1.817 1.847 -1.425) 2.957 0.816 ( 0.227 4.012 7.446) 8.461 0.822 ( -0.671 2.606 -2.336) 3.564 1.076 ( -0.828 6.144 3.376) 7.059 1.312 ( -0.166 11.732 -2.360) 11.968 1.470 ( -1.450 0.997 -6.577) 6.808 2.010 ( 0.343 0.129 -0.531) 0.645 2.060 ( 0.337 3.534 0.572) 3.596 2.244 ( -0.319 -0.228 0.923) 1.002 2.301 ( -0.004 4.707 -0.649) 4.752 2.516 ( 0.609 -0.931 -0.682) 1.305 2.566 ( 0.327 0.322 0.757) 0.885 2.621 ( 0.918 1.074 0.841) 1.644 2.682 ( -2.396 -1.800 0.279) 3.010 2.978 ( 1.673 -10.975 3.473) 11.632 5.098 ( 0.073 14.229 -0.126) 14.230 5.363 ( 0.050 -10.018 -2.482) 10.321 5.413 ( -2.431 -6.988 2.477) 7.802 ======================= Grid point 172 (85/132) ======================= q-point: (-0.43 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -2.060 1.252 -0.917) 2.579 0.802 ( -0.781 3.557 0.691) 3.707 0.809 ( -1.895 2.020 6.017) 6.624 1.066 ( 0.057 5.922 2.348) 6.371 1.312 ( 0.267 11.991 -2.188) 12.192 1.455 ( 0.077 1.963 -5.458) 5.801 2.016 ( 0.189 0.225 -0.695) 0.754 2.070 ( 0.567 3.398 0.384) 3.467 2.242 ( 0.237 -1.220 1.021) 1.608 2.306 ( 0.519 5.540 -1.037) 5.660 2.524 ( 0.012 -1.243 -0.703) 1.428 2.578 ( 0.804 -0.169 -0.168) 0.839 2.625 ( -1.028 3.114 0.269) 3.290 2.654 ( 0.260 -3.480 2.108) 4.077 3.011 ( 1.263 -10.938 2.240) 11.237 5.110 ( 1.045 15.294 -0.516) 15.338 5.331 ( -1.888 -4.407 -1.251) 4.955 5.422 ( 2.135 -13.875 2.009) 14.181 ======================= Grid point 173 (86/132) ======================= q-point: (-0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -1.642 1.790 1.797) 3.022 0.743 ( -3.893 1.826 9.622) 10.539 0.790 ( -0.440 3.328 0.494) 3.393 1.076 ( 0.706 6.092 0.907) 6.200 1.322 ( 0.555 12.287 -1.347) 12.373 1.470 ( 1.361 2.074 -4.533) 5.168 2.018 ( -0.028 0.143 -1.141) 1.151 2.080 ( 0.230 3.109 0.236) 3.127 2.254 ( 0.769 -1.641 0.605) 1.911 2.318 ( 0.424 5.928 -1.499) 6.129 2.523 ( 0.092 -1.201 -0.762) 1.426 2.590 ( 0.194 -0.038 -1.016) 1.035 2.606 ( -0.343 0.934 0.310) 1.042 2.673 ( 1.127 -2.200 3.241) 4.076 3.028 ( 0.442 -11.152 1.007) 11.206 5.141 ( 2.017 14.799 -1.163) 14.981 5.296 ( -1.729 -5.377 -0.453) 5.667 5.488 ( 4.196 -14.067 2.061) 14.823 ======================= Grid point 174 (87/132) ======================= q-point: (-0.14 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -0.888 3.828 3.509) 5.268 0.691 ( -0.513 2.887 8.982) 9.448 0.788 ( 0.290 3.085 2.056) 3.719 1.091 ( 0.702 6.515 1.110) 6.646 1.330 ( 0.214 12.308 -0.593) 12.324 1.502 ( 1.655 0.943 -3.990) 4.421 2.012 ( -0.474 -0.119 -1.755) 1.822 2.077 ( -0.409 2.784 0.391) 2.841 2.266 ( 0.229 -1.029 0.164) 1.067 2.315 ( -0.602 5.313 -1.484) 5.549 2.530 ( 0.560 -1.149 -0.390) 1.337 2.592 ( 0.355 1.496 -1.039) 1.856 2.611 ( 0.505 -0.527 -0.652) 0.979 2.688 ( 0.151 -1.781 3.281) 3.736 3.031 ( -0.119 -12.398 0.841) 12.427 5.187 ( 2.143 13.680 -1.491) 13.927 5.257 ( -1.816 -6.603 -0.718) 6.886 5.581 ( 4.335 -14.146 1.837) 14.909 ======================= Grid point 175 (88/132) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 3.133 6.009 2.233) 7.135 0.814 ( 2.286 5.907 1.468) 6.502 0.883 ( 1.294 4.303 3.941) 5.977 1.188 ( 0.730 1.357 -3.832) 4.130 1.505 ( 0.627 3.520 -0.047) 3.576 1.600 ( -0.600 8.426 -0.451) 8.459 1.992 ( -0.472 -0.440 -1.202) 1.365 2.105 ( -0.344 0.692 2.180) 2.313 2.218 ( -0.225 -3.238 0.234) 3.254 2.367 ( -0.367 1.481 0.174) 1.536 2.515 ( 0.056 -0.524 -0.127) 0.542 2.573 ( 0.126 -1.971 0.124) 1.979 2.608 ( 0.726 -2.067 0.391) 2.225 2.698 ( -0.575 -2.813 2.378) 3.728 2.829 ( -1.453 -1.513 -4.808) 5.246 5.004 ( -0.434 -13.807 -0.396) 13.820 5.336 ( -0.489 -0.729 4.585) 4.669 5.557 ( 1.621 5.380 -4.165) 6.994 ======================= Grid point 176 (89/132) ======================= q-point: ( 0.14 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 1.455 4.810 0.182) 5.029 0.849 ( 1.301 4.905 -0.421) 5.092 0.910 ( 0.803 4.131 3.920) 5.751 1.194 ( -0.224 1.853 -3.809) 4.242 1.508 ( -0.379 3.695 -1.200) 3.903 1.589 ( -0.474 8.142 -0.573) 8.176 1.989 ( 0.205 -0.192 -0.540) 0.609 2.103 ( 0.164 0.939 2.436) 2.616 2.216 ( -0.038 -2.978 0.350) 2.999 2.362 ( -0.092 1.178 0.729) 1.388 2.511 ( -0.362 -0.443 -0.182) 0.600 2.572 ( 0.010 -0.738 0.352) 0.818 2.629 ( 0.740 -2.963 -0.620) 3.117 2.673 ( -1.174 -2.008 2.139) 3.160 2.802 ( -1.102 -1.851 -3.335) 3.970 5.006 ( 0.563 -14.014 -0.078) 14.026 5.319 ( -1.105 0.964 3.641) 3.925 5.560 ( -1.302 4.827 -3.918) 6.351 ======================= Grid point 177 (90/132) ======================= q-point: ( 0.29 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -1.220 3.507 -0.117) 3.715 0.867 ( 0.400 3.357 1.063) 3.544 0.914 ( -0.372 4.028 1.830) 4.440 1.181 ( -0.832 1.977 -3.751) 4.321 1.489 ( -1.362 3.587 -2.563) 4.614 1.579 ( -0.434 8.377 -1.252) 8.481 1.999 ( 0.722 0.014 0.351) 0.803 2.109 ( 0.258 1.300 2.548) 2.872 2.213 ( -0.349 -2.959 0.588) 3.037 2.362 ( -0.060 0.851 1.121) 1.408 2.506 ( 0.015 0.033 -0.356) 0.358 2.573 ( -0.130 0.439 0.394) 0.604 2.618 ( -0.814 -0.670 -1.237) 1.625 2.682 ( 1.272 -5.661 1.676) 6.039 2.784 ( -0.547 -0.920 -2.519) 2.737 5.024 ( 1.166 -14.690 0.139) 14.736 5.300 ( -0.621 2.112 2.332) 3.207 5.510 ( -3.276 6.076 -2.998) 7.526 ======================= Grid point 178 (91/132) ======================= q-point: ( 0.43 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -3.044 3.055 1.379) 4.527 0.867 ( -0.535 2.124 3.074) 3.774 0.900 ( -0.756 4.096 -0.502) 4.195 1.162 ( -0.927 1.810 -3.120) 3.724 1.462 ( -1.005 3.310 -2.936) 4.538 1.576 ( 0.250 8.948 -1.816) 9.133 2.013 ( 0.521 0.229 0.480) 0.745 2.112 ( 0.136 1.286 2.687) 2.982 2.203 ( -0.537 -2.958 0.926) 3.146 2.362 ( 0.181 0.943 1.028) 1.407 2.509 ( 0.090 0.358 -0.802) 0.883 2.570 ( 0.099 0.277 0.471) 0.555 2.608 ( -0.457 -1.437 -0.836) 1.724 2.701 ( 0.335 -3.647 0.412) 3.685 2.786 ( 0.964 -2.165 -2.185) 3.224 5.048 ( 0.995 -15.554 0.084) 15.586 5.297 ( 0.199 1.579 1.365) 2.097 5.442 ( -2.864 8.623 -1.902) 9.283 ======================= Grid point 179 (92/132) ======================= q-point: (-0.43 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -2.396 2.304 2.601) 4.221 0.837 ( -2.498 1.310 4.989) 5.731 0.888 ( -0.505 4.457 -1.232) 4.651 1.147 ( -0.317 1.692 -2.785) 3.275 1.453 ( 0.238 3.323 -2.322) 4.061 1.589 ( 0.957 9.468 -2.084) 9.741 2.019 ( 0.052 0.152 0.248) 0.295 2.117 ( 0.232 0.887 2.712) 2.863 2.197 ( 0.044 -2.781 1.048) 2.972 2.372 ( 0.735 1.163 0.641) 1.518 2.507 ( -0.266 -0.153 -1.012) 1.058 2.574 ( -0.028 0.212 0.382) 0.438 2.595 ( -0.514 -2.335 -0.390) 2.422 2.697 ( -0.503 -1.104 0.712) 1.406 2.819 ( 1.938 -3.830 -3.185) 5.345 5.060 ( 0.050 -16.005 -0.360) 16.009 5.300 ( 0.083 -1.098 1.523) 1.880 5.413 ( 0.317 11.736 -1.203) 11.801 ======================= Grid point 180 (93/132) ======================= q-point: (-0.29 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -0.193 2.755 3.378) 4.363 0.780 ( -2.415 2.380 5.941) 6.840 0.876 ( -0.565 4.688 0.492) 4.748 1.152 ( 0.744 1.230 -3.329) 3.627 1.468 ( 0.996 3.405 -1.239) 3.758 1.607 ( 0.645 9.540 -1.803) 9.731 2.015 ( -0.383 -0.317 -0.133) 0.515 2.118 ( -0.181 0.383 2.442) 2.478 2.207 ( 0.843 -2.597 0.628) 2.802 2.384 ( 0.190 1.169 0.148) 1.193 2.502 ( 0.016 -0.417 -0.641) 0.765 2.567 ( -0.323 -1.053 -0.167) 1.113 2.596 ( 0.352 -1.292 0.246) 1.361 2.689 ( -0.110 -2.130 2.013) 2.933 2.850 ( 0.947 -2.918 -4.707) 5.619 5.048 ( -1.112 -15.244 -0.764) 15.304 5.310 ( 1.012 -2.594 3.050) 4.130 5.446 ( 2.504 11.262 -1.845) 11.683 ======================= Grid point 181 (94/132) ======================= q-point: (-0.14 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 2.192 4.755 3.905) 6.532 0.768 ( 1.341 4.866 5.058) 7.145 0.870 ( 0.047 4.659 2.141) 5.127 1.170 ( 0.958 1.066 -3.741) 4.006 1.488 ( 0.944 3.484 -0.222) 3.616 1.611 ( -0.295 9.015 -1.074) 9.083 2.004 ( -0.636 -0.624 -0.796) 1.194 2.112 ( -0.358 0.457 2.050) 2.131 2.220 ( 0.241 -3.023 0.178) 3.037 2.378 ( -0.607 1.231 -0.068) 1.374 2.509 ( 0.466 -0.509 -0.120) 0.701 2.567 ( 0.259 -1.891 -0.021) 1.909 2.602 ( 0.150 -0.719 0.117) 0.743 2.695 ( 0.493 -3.729 2.858) 4.724 2.853 ( -0.603 -1.629 -5.448) 5.718 5.022 ( -1.216 -14.194 -0.692) 14.263 5.333 ( 0.799 -2.470 4.452) 5.154 5.505 ( 3.112 8.340 -3.304) 9.495 ======================= Grid point 182 (95/132) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 2.624 3.386 3.203) 5.349 0.939 ( 2.112 5.525 -0.456) 5.932 0.972 ( 0.732 4.281 2.069) 4.811 1.173 ( 1.111 -2.112 -5.446) 5.946 1.563 ( 0.536 2.684 1.412) 3.080 1.759 ( -0.357 6.263 0.154) 6.276 1.983 ( -0.033 -0.467 -0.549) 0.722 2.092 ( -0.557 -1.919 3.468) 4.003 2.136 ( 0.126 -4.418 0.175) 4.423 2.379 ( -0.584 0.053 -0.500) 0.771 2.497 ( -0.353 -4.114 0.957) 4.238 2.513 ( -0.160 0.295 0.046) 0.339 2.599 ( 0.566 0.065 -0.260) 0.626 2.618 ( 0.202 -1.975 -0.090) 1.987 2.868 ( -1.114 1.937 -5.550) 5.983 4.752 ( -0.277 -10.012 0.006) 10.016 5.300 ( 0.619 -1.581 3.112) 3.545 5.691 ( 0.352 5.906 -1.983) 6.240 ======================= Grid point 183 (96/132) ======================= q-point: ( 0.14 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.353 2.668 0.835) 2.818 0.953 ( -0.411 4.662 -0.746) 4.739 0.991 ( 0.680 3.680 0.842) 3.836 1.189 ( 0.253 -1.673 -6.276) 6.500 1.570 ( 0.024 3.203 0.659) 3.271 1.750 ( -0.609 6.331 0.271) 6.366 1.988 ( 0.511 0.009 -0.024) 0.511 2.087 ( 0.213 -2.810 3.314) 4.350 2.144 ( 0.320 -3.372 0.687) 3.456 2.365 ( -0.621 -0.510 0.149) 0.817 2.492 ( -0.232 -4.033 0.884) 4.135 2.513 ( 0.372 -0.483 0.461) 0.764 2.610 ( 0.002 -0.303 0.600) 0.672 2.619 ( 0.141 -0.859 -1.945) 2.130 2.842 ( -1.088 2.446 -4.845) 5.535 4.751 ( 0.237 -10.060 0.160) 10.065 5.306 ( -0.039 -0.991 2.271) 2.478 5.684 ( -1.043 5.625 -1.854) 6.014 ======================= Grid point 184 (97/132) ======================= q-point: ( 0.29 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -1.334 2.420 0.301) 2.780 0.935 ( -1.104 3.185 -0.537) 3.413 0.992 ( -0.499 3.435 -0.393) 3.493 1.180 ( -0.949 -1.481 -7.301) 7.510 1.560 ( -0.929 4.034 -0.161) 4.142 1.736 ( -0.603 6.022 -0.045) 6.052 2.003 ( 0.892 0.281 0.998) 1.367 2.099 ( 0.699 -2.753 3.398) 4.429 2.141 ( -0.647 -3.246 1.181) 3.514 2.359 ( 0.023 -0.627 0.618) 0.881 2.494 ( 0.639 -3.609 0.115) 3.667 2.525 ( 0.485 -1.228 1.186) 1.774 2.593 ( -1.004 -1.732 -1.931) 2.781 2.629 ( 0.429 1.492 -1.017) 1.856 2.828 ( -0.262 2.255 -4.220) 4.792 4.760 ( 0.574 -10.468 0.217) 10.486 5.301 ( -0.498 -0.681 1.143) 1.420 5.653 ( -1.755 6.295 -1.268) 6.657 ======================= Grid point 185 (98/132) ======================= q-point: ( 0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -2.766 3.034 2.236) 4.675 0.911 ( -1.338 2.303 -0.266) 2.677 0.976 ( -0.851 3.088 -1.283) 3.451 1.158 ( -0.894 -1.687 -7.217) 7.465 1.538 ( -1.034 4.401 -0.116) 4.522 1.731 ( 0.225 5.697 -0.692) 5.743 2.019 ( 0.514 0.279 1.296) 1.422 2.110 ( 0.258 -1.524 4.211) 4.486 2.125 ( -0.578 -4.257 0.979) 4.407 2.365 ( 0.543 -0.120 0.631) 0.841 2.514 ( 1.016 -4.163 0.280) 4.294 2.525 ( -0.439 -0.237 0.347) 0.608 2.578 ( -0.544 -1.778 -2.053) 2.770 2.635 ( 0.322 1.163 -1.749) 2.125 2.828 ( 0.302 1.990 -3.986) 4.465 4.772 ( 0.479 -10.945 0.142) 10.956 5.288 ( -0.766 -0.891 0.551) 1.298 5.623 ( -0.965 7.389 -0.685) 7.483 ======================= Grid point 186 (99/132) ======================= q-point: (-0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -2.312 4.114 3.503) 5.877 0.877 ( -1.886 2.760 0.266) 3.353 0.963 ( -0.368 2.640 -1.043) 2.862 1.145 ( -0.312 -1.536 -6.090) 6.289 1.526 ( -0.078 3.943 0.214) 3.950 1.745 ( 0.995 5.391 -1.050) 5.581 2.021 ( -0.381 -0.074 1.134) 1.199 2.105 ( -0.527 -1.979 3.509) 4.063 2.130 ( 0.768 -3.426 1.807) 3.949 2.380 ( 0.822 0.123 0.223) 0.861 2.513 ( -0.527 -0.412 -0.512) 0.843 2.530 ( 0.487 -3.370 0.406) 3.429 2.562 ( -1.028 -1.545 -0.998) 2.107 2.642 ( 0.186 0.312 -1.777) 1.814 2.841 ( 1.071 1.651 -4.590) 4.995 4.777 ( 0.024 -11.151 -0.028) 11.151 5.273 ( -0.580 -1.131 0.995) 1.614 5.619 ( 0.603 7.853 -0.559) 7.896 ======================= Grid point 187 (100/132) ======================= q-point: (-0.29 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.427 4.380 3.890) 5.874 0.852 ( -0.025 4.699 0.421) 4.718 0.958 ( -0.117 2.952 0.791) 3.059 1.144 ( 0.252 -1.604 -5.363) 5.603 1.533 ( 0.709 3.205 0.676) 3.351 1.763 ( 0.573 5.342 -0.816) 5.434 2.006 ( -0.898 -0.515 0.797) 1.307 2.097 ( -0.165 -2.107 2.967) 3.643 2.145 ( 0.444 -3.468 1.654) 3.868 2.391 ( 0.169 0.063 -0.550) 0.579 2.507 ( 0.046 0.624 -1.021) 1.197 2.530 ( -0.838 -3.863 0.933) 4.062 2.553 ( 0.773 -1.598 -0.200) 1.786 2.637 ( -0.644 0.077 -0.634) 0.907 2.866 ( 1.196 1.233 -5.626) 5.883 4.772 ( -0.453 -10.901 -0.164) 10.912 5.269 ( 0.288 -1.400 2.120) 2.557 5.642 ( 1.500 7.500 -0.932) 7.705 ======================= Grid point 188 (101/132) ======================= q-point: (-0.14 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 2.908 3.993 4.744) 6.849 0.883 ( 2.713 5.988 -0.042) 6.574 0.961 ( 0.353 3.900 2.119) 4.452 1.153 ( 0.772 -2.054 -5.200) 5.645 1.549 ( 0.751 2.715 1.239) 3.077 1.766 ( -0.210 5.712 -0.236) 5.721 1.990 ( -0.624 -0.718 0.035) 0.952 2.098 ( 0.026 -1.643 2.930) 3.360 2.143 ( -0.548 -4.477 0.791) 4.579 2.388 ( -0.351 0.210 -0.887) 0.976 2.509 ( -0.543 -2.547 -0.025) 2.604 2.513 ( -0.101 -0.380 0.544) 0.671 2.580 ( 1.419 -2.051 -0.243) 2.506 2.621 ( -0.628 -0.142 0.223) 0.681 2.880 ( 0.084 1.321 -5.965) 6.110 4.761 ( -0.585 -10.379 -0.143) 10.396 5.283 ( 0.904 -1.733 3.048) 3.621 5.673 ( 1.357 6.739 -1.551) 7.047 ======================= Grid point 189 (102/132) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 1.873 1.187 3.583) 4.213 1.020 ( 1.666 2.493 -2.920) 4.186 1.044 ( 0.298 2.187 0.963) 2.408 1.126 ( 1.363 -1.986 -3.156) 3.970 1.606 ( 0.995 1.307 1.478) 2.210 1.845 ( -0.087 2.178 0.558) 2.250 1.973 ( -0.245 -0.423 1.033) 1.143 2.034 ( -1.196 -2.340 0.727) 2.727 2.078 ( 1.217 -1.308 1.816) 2.548 2.379 ( -1.176 0.070 -1.794) 2.146 2.442 ( -0.441 -1.275 0.753) 1.545 2.522 ( -0.375 0.419 0.574) 0.804 2.579 ( 1.133 -0.866 -2.380) 2.774 2.619 ( -0.330 0.408 0.993) 1.123 2.889 ( -0.403 0.354 -5.726) 5.751 4.616 ( -0.156 -3.318 0.092) 3.323 5.280 ( 0.861 -0.469 2.707) 2.879 5.774 ( -0.051 2.112 -0.932) 2.309 ======================= Grid point 190 (103/132) ======================= q-point: ( 0.14 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.096 0.915 1.817) 2.036 1.025 ( -1.476 2.143 -1.251) 2.887 1.049 ( 0.505 1.751 -3.166) 3.653 1.150 ( 0.614 -1.598 -3.414) 3.819 1.628 ( 0.920 1.946 0.686) 2.259 1.834 ( -0.974 1.999 0.754) 2.348 1.982 ( 1.074 -0.735 0.906) 1.586 2.018 ( -0.263 -2.099 1.181) 2.423 2.102 ( 0.777 -0.999 2.037) 2.398 2.354 ( -1.028 -0.405 -1.216) 1.643 2.434 ( -0.414 -1.276 0.899) 1.615 2.521 ( 0.290 0.473 0.779) 0.956 2.580 ( -0.804 -1.079 -2.282) 2.649 2.631 ( 1.280 0.450 0.137) 1.364 2.874 ( -0.860 0.763 -5.142) 5.268 4.614 ( 0.021 -3.358 0.180) 3.363 5.292 ( 0.267 -0.345 1.859) 1.910 5.764 ( -0.921 2.038 -0.759) 2.362 ======================= Grid point 191 (104/132) ======================= q-point: ( 0.29 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -1.252 0.889 0.900) 1.780 0.987 ( -1.882 1.593 -1.733) 3.014 1.045 ( -0.785 1.649 -4.521) 4.876 1.144 ( -1.057 -1.484 -4.825) 5.157 1.636 ( -0.215 2.622 0.265) 2.644 1.812 ( -1.014 1.542 0.629) 1.950 2.007 ( 1.132 0.074 0.999) 1.511 2.027 ( 0.975 -2.439 1.647) 3.100 2.101 ( -0.850 -1.054 3.146) 3.425 2.348 ( 0.562 -0.322 -1.121) 1.294 2.429 ( 0.091 -1.642 0.516) 1.724 2.532 ( 0.615 0.656 0.732) 1.160 2.560 ( -0.964 -1.286 -2.375) 2.868 2.656 ( 0.958 0.771 -0.704) 1.417 2.857 ( -0.710 0.651 -4.474) 4.576 4.617 ( 0.179 -3.558 0.227) 3.569 5.290 ( -0.504 -0.286 0.918) 1.085 5.741 ( -1.110 2.238 -0.422) 2.533 ======================= Grid point 192 (105/132) ======================= q-point: ( 0.43 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -1.578 1.289 1.360) 2.450 0.955 ( -1.146 1.601 -2.275) 3.008 1.020 ( -1.438 1.283 -4.492) 4.887 1.116 ( -1.275 -1.785 -5.706) 6.114 1.621 ( -1.125 2.858 0.833) 3.182 1.799 ( -0.167 1.211 0.304) 1.260 2.021 ( -0.124 -0.196 1.046) 1.072 2.047 ( 0.926 -1.844 1.237) 2.406 2.084 ( -0.419 -1.161 4.722) 4.880 2.369 ( 1.243 0.541 -1.073) 1.729 2.438 ( 0.638 -2.318 0.004) 2.404 2.531 ( -0.719 -0.192 -3.074) 3.163 2.551 ( 0.117 -0.426 0.610) 0.754 2.666 ( 0.134 1.122 -1.159) 1.619 2.848 ( 0.010 0.282 -4.195) 4.205 4.621 ( 0.194 -3.771 0.203) 3.781 5.275 ( -0.922 -0.337 0.576) 1.138 5.724 ( -0.434 2.538 -0.171) 2.580 ======================= Grid point 193 (106/132) ======================= q-point: (-0.43 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -1.273 2.338 2.143) 3.418 0.942 ( -0.067 2.898 -2.472) 3.809 0.994 ( -0.847 0.668 -3.012) 3.199 1.099 ( -0.342 -2.387 -5.701) 6.190 1.599 ( -0.884 2.511 1.647) 3.130 1.806 ( 0.788 1.023 0.083) 1.294 2.008 ( -0.785 -1.129 1.137) 1.784 2.060 ( 0.190 -0.965 1.133) 1.501 2.085 ( 0.231 -1.161 4.781) 4.926 2.392 ( 0.899 1.149 -1.243) 1.916 2.451 ( 0.604 -2.651 -0.025) 2.719 2.516 ( -0.580 -0.602 -4.355) 4.434 2.550 ( -0.319 0.243 1.209) 1.273 2.663 ( -0.467 0.843 -0.736) 1.213 2.857 ( 0.826 0.161 -4.522) 4.600 4.624 ( 0.069 -3.833 0.122) 3.836 5.257 ( -0.673 -0.382 1.096) 1.342 5.726 ( 0.574 2.645 -0.216) 2.715 ======================= Grid point 194 (107/132) ======================= q-point: (-0.29 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.055 2.481 3.267) 4.103 0.954 ( 1.287 4.486 -3.021) 5.559 0.991 ( 0.603 0.421 0.028) 0.736 1.098 ( 0.277 -2.447 -5.114) 5.676 1.588 ( -0.177 1.756 2.027) 2.688 1.826 ( 0.967 1.223 0.170) 1.568 1.994 ( -0.538 -0.666 0.577) 1.033 2.058 ( -0.265 -0.866 1.392) 1.660 2.084 ( -0.541 -2.109 3.955) 4.515 2.402 ( 0.113 1.112 -2.078) 2.360 2.459 ( 0.004 -2.542 -0.028) 2.542 2.516 ( 0.723 0.037 -3.103) 3.186 2.543 ( -0.283 0.063 0.681) 0.740 2.649 ( -0.841 0.487 0.367) 1.039 2.876 ( 0.966 0.029 -5.244) 5.332 4.623 ( -0.103 -3.697 0.039) 3.698 5.251 ( 0.102 -0.427 2.097) 2.142 5.744 ( 1.123 2.537 -0.518) 2.822 ======================= Grid point 195 (108/132) ======================= q-point: (-0.14 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 2.095 1.881 4.400) 5.224 0.985 ( 1.633 3.446 -3.167) 4.957 1.018 ( 1.798 1.601 2.078) 3.180 1.107 ( 0.603 -2.054 -4.323) 4.824 1.591 ( 0.438 1.189 1.942) 2.319 1.841 ( 0.470 1.789 0.432) 1.900 1.984 ( -0.578 0.269 0.426) 0.767 2.056 ( -0.108 -2.590 -0.165) 2.597 2.066 ( -0.815 -1.674 4.034) 4.443 2.397 ( -0.554 0.687 -2.382) 2.540 2.452 ( -0.501 -1.778 0.351) 1.880 2.529 ( -0.017 0.795 -0.030) 0.795 2.550 ( 1.302 -0.979 -1.711) 2.362 2.632 ( -0.764 0.478 0.977) 1.329 2.890 ( 0.363 -0.015 -5.781) 5.792 4.620 ( -0.208 -3.467 0.025) 3.473 5.261 ( 0.803 -0.492 2.819) 2.972 5.766 ( 0.841 2.331 -0.831) 2.614 ======================= Grid point 231 (109/132) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 -0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 1.186 ( -0.000 0.000 -0.000) 0.000 1.412 ( -0.000 0.000 0.000) 0.000 1.963 ( -0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 0.000) 0.000 1.991 ( -0.000 0.000 0.000) 0.000 2.302 ( -0.000 0.000 0.000) 0.000 2.510 ( -0.000 0.000 0.000) 0.000 2.568 ( -0.000 0.000 0.000) 0.000 2.650 ( -0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 4.677 ( -0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 6.088 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 233 (110/132) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.543 0.000 1.249) 1.362 0.701 ( -1.443 0.000 3.914) 4.172 0.722 ( 1.740 0.000 -2.891) 3.375 0.878 ( 0.457 0.000 -3.575) 3.604 1.170 ( -1.340 0.000 -1.685) 2.152 1.398 ( -1.309 0.000 -0.394) 1.367 1.947 ( -1.310 0.000 0.595) 1.439 1.980 ( 0.321 0.000 0.337) 0.466 2.004 ( 1.202 0.000 -0.456) 1.286 2.309 ( 0.446 0.000 -0.008) 0.446 2.522 ( 0.911 0.000 -0.488) 1.034 2.559 ( -0.562 0.000 0.971) 1.122 2.647 ( -0.308 0.000 0.748) 0.809 2.899 ( 1.278 0.000 -1.686) 2.116 3.412 ( -5.155 0.000 1.814) 5.464 4.677 ( -0.028 0.000 0.059) 0.065 5.396 ( 2.121 0.000 -1.452) 2.571 6.014 ( -6.449 0.000 1.885) 6.718 ======================= Grid point 234 (111/132) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -1.138 0.000 -1.644) 2.000 0.689 ( 0.385 0.000 3.113) 3.136 0.740 ( -0.050 0.000 -1.964) 1.964 0.882 ( 0.134 0.000 -3.120) 3.123 1.143 ( -1.124 0.000 -0.823) 1.393 1.365 ( -1.678 0.000 -1.341) 2.148 1.920 ( -1.084 0.000 0.869) 1.389 1.988 ( 0.395 0.000 0.458) 0.605 2.032 ( 1.315 0.000 -0.656) 1.470 2.311 ( -0.292 0.000 0.029) 0.293 2.531 ( 0.056 0.000 0.200) 0.208 2.561 ( 0.610 0.000 0.272) 0.668 2.641 ( -0.190 0.000 1.154) 1.170 2.903 ( -1.236 0.000 -2.142) 2.473 3.324 ( -2.385 0.000 2.584) 3.517 4.676 ( -0.024 0.000 0.071) 0.075 5.429 ( 0.586 0.000 -2.410) 2.480 5.874 ( -6.038 0.000 2.605) 6.576 ======================= Grid point 235 (112/132) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -1.134 0.000 -1.931) 2.239 0.705 ( 0.649 0.000 0.940) 1.143 0.732 ( -0.382 0.000 -0.393) 0.547 0.886 ( 0.166 0.000 -1.099) 1.112 1.125 ( -0.499 0.000 0.138) 0.518 1.337 ( -0.817 0.000 -0.869) 1.193 1.906 ( -0.344 0.000 0.431) 0.551 1.995 ( 0.211 0.000 0.181) 0.278 2.052 ( 0.561 0.000 -0.329) 0.651 2.301 ( -0.428 0.000 0.033) 0.430 2.540 ( 0.849 0.000 0.565) 1.020 2.562 ( -0.665 0.000 -0.444) 0.800 2.640 ( 0.077 0.000 0.579) 0.584 2.869 ( -1.289 0.000 -0.722) 1.477 3.310 ( 0.184 0.000 1.049) 1.065 4.676 ( -0.007 0.000 0.031) 0.032 5.420 ( -0.779 0.000 -1.277) 1.496 5.797 ( -1.652 0.000 1.259) 2.077 ======================= Grid point 239 (113/132) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.000 -0.667 0.000) 0.667 0.664 ( -0.000 -0.087 -0.000) 0.087 0.833 ( -0.000 7.284 0.000) 7.284 0.957 ( -0.000 6.077 -0.000) 6.077 1.218 ( -0.000 3.995 0.000) 3.995 1.419 ( -0.000 0.833 0.000) 0.833 1.976 ( 0.000 0.014 0.000) 0.014 2.003 ( 0.000 3.174 0.000) 3.174 2.099 ( 0.000 9.557 0.000) 9.557 2.297 ( 0.000 -0.589 0.000) 0.589 2.529 ( 0.000 1.996 -0.000) 1.996 2.558 ( 0.000 -0.935 0.000) 0.935 2.631 ( -0.000 -1.719 0.000) 1.719 2.824 ( 0.000 -4.945 0.000) 4.945 3.322 ( 0.000 -12.575 0.000) 12.575 4.867 ( 0.000 15.523 0.000) 15.523 5.334 ( 0.000 -3.407 0.000) 3.407 5.948 ( -0.000 -12.738 0.000) 12.738 ======================= Grid point 241 (114/132) ======================= q-point: ( 0.14 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.856 0.534 0.026) 1.009 0.698 ( 2.635 0.483 -1.958) 3.318 0.818 ( -1.171 7.690 2.380) 8.135 0.963 ( 0.493 5.860 -3.642) 6.917 1.197 ( -1.697 3.889 -0.939) 4.346 1.403 ( -1.385 0.742 -0.414) 1.625 1.979 ( 0.178 0.510 0.165) 0.564 1.996 ( -0.544 3.329 0.787) 3.464 2.106 ( 0.570 9.125 0.072) 9.143 2.300 ( 0.197 -0.878 -0.014) 0.900 2.531 ( -0.062 0.614 -0.450) 0.764 2.555 ( 0.084 -0.001 0.954) 0.958 2.627 ( -0.354 -1.772 0.604) 1.905 2.838 ( 0.871 -5.284 -1.301) 5.511 3.284 ( -3.075 -10.856 1.579) 11.393 4.851 ( -1.313 14.549 0.176) 14.609 5.362 ( 2.185 -3.316 -1.358) 4.197 5.885 ( -5.561 -11.836 1.295) 13.141 ======================= Grid point 242 (115/132) ======================= q-point: ( 0.29 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.635 1.724 -2.149) 2.827 0.743 ( 1.254 1.231 -1.557) 2.348 0.797 ( -0.487 8.179 2.249) 8.496 0.974 ( 0.623 6.357 -3.150) 7.122 1.162 ( -1.496 3.405 -0.426) 3.744 1.370 ( -1.681 0.666 -1.119) 2.127 1.977 ( -0.503 4.024 0.429) 4.078 1.991 ( 0.199 0.766 0.792) 1.120 2.117 ( 0.519 7.950 -0.022) 7.967 2.300 ( -0.288 -1.087 -0.062) 1.127 2.525 ( -0.141 -0.639 0.422) 0.779 2.567 ( 0.702 0.761 0.073) 1.038 2.621 ( -0.081 -1.691 0.877) 1.907 2.836 ( -1.332 -5.776 -1.634) 6.149 3.235 ( -1.129 -8.203 2.219) 8.572 4.825 ( -1.035 12.980 0.141) 13.022 5.398 ( 0.905 -2.939 -2.210) 3.787 5.762 ( -5.378 -10.380 1.973) 11.856 ======================= Grid point 243 (116/132) ======================= q-point: ( 0.43 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -1.045 2.009 -1.612) 2.780 0.740 ( -0.678 1.410 -0.305) 1.594 0.809 ( 0.807 8.081 0.703) 8.152 0.985 ( 0.336 7.101 -1.086) 7.191 1.139 ( -0.648 2.881 0.066) 2.953 1.343 ( -0.791 0.697 -0.684) 1.256 1.967 ( -0.268 4.936 0.338) 4.955 1.997 ( 0.196 0.229 0.195) 0.359 2.126 ( 0.259 6.980 -0.055) 6.985 2.292 ( -0.338 -0.941 -0.040) 1.000 2.533 ( 0.754 -0.733 0.469) 1.151 2.568 ( -0.583 0.687 -0.285) 0.945 2.624 ( 0.247 -1.233 0.358) 1.307 2.803 ( -1.163 -5.658 -0.542) 5.801 3.232 ( 0.298 -7.444 0.942) 7.509 4.811 ( -0.329 12.100 0.043) 12.104 5.396 ( -0.548 -2.249 -1.195) 2.605 5.693 ( -1.484 -9.796 1.033) 9.962 ======================= Grid point 247 (117/132) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.000 4.555 0.000) 4.555 0.707 ( -0.000 4.224 0.000) 4.224 0.971 ( -0.000 5.518 0.000) 5.518 1.029 ( -0.000 1.004 -0.000) 1.004 1.376 ( -0.000 10.655 0.000) 10.655 1.453 ( -0.000 2.614 -0.000) 2.614 1.977 ( 0.000 0.058 0.000) 0.058 2.076 ( 0.000 3.552 0.000) 3.552 2.272 ( -0.000 -1.910 0.000) 1.910 2.289 ( 0.000 7.335 0.000) 7.335 2.533 ( -0.000 -1.291 0.000) 1.291 2.587 ( -0.000 0.181 0.000) 0.181 2.607 ( 0.000 3.390 0.000) 3.390 2.714 ( 0.000 -5.269 0.000) 5.269 3.041 ( 0.000 -14.323 0.000) 14.323 5.197 ( 0.000 15.629 0.000) 15.629 5.225 ( -0.000 -7.941 0.000) 7.941 5.644 ( -0.000 -14.881 0.000) 14.881 ======================= Grid point 249 (118/132) ======================= q-point: ( 0.14 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 1.292 3.876 -2.508) 4.794 0.737 ( 2.590 3.576 -0.957) 4.518 0.965 ( -0.571 5.642 -0.363) 5.682 1.025 ( -0.233 0.548 -2.379) 2.452 1.363 ( -1.095 11.240 0.258) 11.296 1.436 ( -1.463 2.625 -0.419) 3.035 1.985 ( 0.630 0.276 0.515) 0.859 2.076 ( -0.039 3.840 0.536) 3.877 2.271 ( -0.128 -1.843 0.261) 1.866 2.295 ( 0.290 7.295 0.200) 7.303 2.523 ( -0.868 -0.893 0.194) 1.260 2.579 ( -0.464 -0.165 0.247) 0.551 2.603 ( -0.084 2.129 0.079) 2.132 2.726 ( 0.548 -4.787 -0.373) 4.833 3.029 ( -0.884 -13.537 1.136) 13.614 5.158 ( -2.214 11.709 1.308) 11.988 5.265 ( 2.292 -4.332 -1.436) 5.107 5.602 ( -3.811 -13.721 -0.317) 14.244 ======================= Grid point 250 (119/132) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -0.334 3.275 -3.168) 4.569 0.783 ( 1.231 3.018 -1.009) 3.412 0.954 ( -0.204 5.739 0.240) 5.747 1.027 ( 0.535 -0.319 -2.889) 2.955 1.338 ( -1.245 12.037 0.457) 12.109 1.402 ( -1.710 2.629 -0.592) 3.192 1.998 ( 0.522 0.545 0.464) 0.886 2.073 ( -0.190 4.416 0.688) 4.473 2.267 ( -0.203 -1.916 0.002) 1.927 2.295 ( -0.279 7.468 0.295) 7.479 2.508 ( -0.331 -0.807 0.368) 0.947 2.575 ( -0.019 -0.992 0.477) 1.101 2.610 ( 0.788 1.742 0.000) 1.912 2.717 ( -1.437 -4.579 -0.969) 4.896 3.019 ( 0.071 -12.447 1.742) 12.568 5.121 ( -1.369 13.864 0.904) 13.960 5.304 ( 1.444 -6.688 -1.407) 6.985 5.511 ( -4.402 -11.759 -0.125) 12.557 ======================= Grid point 251 (120/132) ======================= q-point: ( 0.43 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -0.860 3.673 -1.426) 4.033 0.785 ( -0.432 3.154 -0.422) 3.211 0.961 ( 0.498 5.445 0.714) 5.514 1.039 ( 0.371 -0.614 -1.570) 1.726 1.318 ( -0.563 12.368 0.182) 12.383 1.375 ( -0.762 2.630 -0.274) 2.752 2.005 ( 0.163 0.594 0.157) 0.636 2.070 ( -0.127 4.690 0.294) 4.701 2.263 ( -0.143 -1.817 -0.025) 1.823 2.288 ( -0.236 7.299 0.071) 7.303 2.512 ( 0.394 -1.242 0.289) 1.335 2.574 ( -0.088 -0.472 0.183) 0.514 2.629 ( 0.780 2.272 -0.090) 2.404 2.682 ( -1.388 -5.030 -0.470) 5.239 3.026 ( 0.318 -12.327 0.821) 12.358 5.103 ( -0.394 15.205 0.321) 15.213 5.321 ( 0.245 -6.850 -0.828) 6.904 5.446 ( -1.678 -11.633 0.202) 11.755 ======================= Grid point 255 (121/132) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 6.032 0.000) 6.032 0.821 ( -0.000 6.534 0.000) 6.534 1.027 ( 0.000 -0.752 0.000) 0.752 1.047 ( 0.000 2.259 -0.000) 2.259 1.518 ( 0.000 3.441 -0.000) 3.441 1.593 ( 0.000 9.904 0.000) 9.904 1.978 ( -0.000 0.009 0.000) 0.009 2.131 ( -0.000 1.607 0.000) 1.607 2.220 ( 0.000 -3.279 0.000) 3.279 2.371 ( -0.000 1.316 0.000) 1.316 2.513 ( -0.000 -0.521 0.000) 0.521 2.580 ( 0.000 0.541 0.000) 0.541 2.618 ( 0.000 -4.463 0.000) 4.463 2.720 ( -0.000 5.454 0.000) 5.454 2.767 ( -0.000 -11.835 -0.000) 11.835 4.999 ( -0.000 -13.313 0.000) 13.313 5.422 ( -0.000 -6.718 0.000) 6.718 5.476 ( 0.000 11.610 -0.000) 11.610 ======================= Grid point 257 (122/132) ======================= q-point: ( 0.14 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.489 4.834 -3.027) 5.725 0.834 ( 1.220 5.391 -0.963) 5.610 1.015 ( -0.932 -0.435 -7.705) 7.773 1.042 ( -0.547 1.740 4.606) 4.954 1.503 ( -1.329 3.599 -0.542) 3.874 1.590 ( -0.444 10.146 0.673) 10.178 1.989 ( 0.944 0.156 0.522) 1.090 2.134 ( 0.359 1.637 0.247) 1.694 2.220 ( -0.037 -3.010 0.072) 3.011 2.376 ( 0.444 1.155 0.305) 1.274 2.509 ( -0.427 -0.360 -0.045) 0.560 2.578 ( -0.256 0.946 -0.336) 1.036 2.607 ( -0.778 -3.265 -0.864) 3.466 2.725 ( 0.288 4.234 1.770) 4.599 2.761 ( -0.403 -12.021 0.604) 12.043 5.009 ( 0.905 -13.621 0.421) 13.658 5.394 ( -2.329 -3.954 1.931) 4.979 5.470 ( -0.823 9.836 -3.019) 10.322 ======================= Grid point 258 (123/132) ======================= q-point: ( 0.29 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.489 3.454 -3.907) 5.238 0.861 ( 0.916 4.029 -0.786) 4.206 1.000 ( -0.129 -0.778 -9.862) 9.893 1.028 ( -0.741 1.056 6.318) 6.448 1.471 ( -1.585 3.918 -0.501) 4.256 1.575 ( -0.950 10.429 0.902) 10.511 2.009 ( 0.809 0.533 0.462) 1.074 2.143 ( 0.318 2.060 0.358) 2.115 2.217 ( -0.173 -2.906 -0.247) 2.922 2.384 ( 0.225 1.452 0.516) 1.558 2.497 ( -0.632 -0.333 -0.293) 0.772 2.571 ( -0.158 0.503 -0.481) 0.714 2.596 ( -0.302 -2.019 -0.143) 2.046 2.725 ( -0.321 3.573 -0.138) 3.590 2.758 ( 0.156 -12.177 2.254) 12.385 5.032 ( 1.195 -14.494 0.594) 14.555 5.347 ( -1.890 -1.952 1.105) 2.933 5.439 ( -1.963 10.125 -2.528) 10.618 ======================= Grid point 259 (124/132) ======================= q-point: ( 0.43 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.025 4.113 -1.882) 4.523 0.861 ( -0.472 3.911 -0.120) 3.941 1.009 ( 0.731 -1.362 -8.478) 8.618 1.019 ( -0.278 0.222 7.027) 7.036 1.446 ( -0.694 4.183 -0.207) 4.245 1.558 ( -0.542 10.442 0.439) 10.465 2.020 ( 0.253 0.858 0.158) 0.909 2.145 ( -0.025 2.495 0.179) 2.501 2.214 ( -0.091 -3.077 -0.208) 3.086 2.385 ( -0.060 2.266 0.271) 2.283 2.488 ( -0.251 -1.046 -0.206) 1.095 2.576 ( 0.500 0.394 0.167) 0.658 2.590 ( -0.344 -2.071 -0.337) 2.127 2.718 ( -0.200 4.217 -0.300) 4.233 2.762 ( 0.094 -12.698 1.134) 12.749 5.051 ( 0.541 -15.402 0.301) 15.415 5.325 ( -0.363 -2.093 0.340) 2.151 5.401 ( -1.313 12.210 -1.009) 12.322 ======================= Grid point 263 (125/132) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 3.975 0.000) 3.975 0.949 ( 0.000 5.482 0.000) 5.482 1.008 ( -0.000 -0.973 0.000) 0.973 1.083 ( 0.000 1.616 -0.000) 1.616 1.582 ( 0.000 2.729 0.000) 2.729 1.760 ( 0.000 6.420 0.000) 6.420 1.976 ( -0.000 -0.175 0.000) 0.175 2.136 ( 0.000 -4.939 -0.000) 4.939 2.138 ( -0.000 -0.729 0.000) 0.729 2.372 ( 0.000 -0.669 0.000) 0.669 2.513 ( -0.000 -0.797 0.000) 0.797 2.518 ( -0.000 -3.706 0.000) 3.706 2.603 ( -0.000 -4.362 -0.000) 4.362 2.604 ( 0.000 1.524 0.000) 1.524 2.799 ( -0.000 2.195 -0.000) 2.195 4.752 ( -0.000 -9.918 0.000) 9.918 5.338 ( -0.000 -2.325 0.000) 2.325 5.666 ( -0.000 7.128 -0.000) 7.128 ======================= Grid point 265 (126/132) ======================= q-point: ( 0.14 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -1.593 3.912 -2.227) 4.776 0.933 ( -1.044 3.930 -2.611) 4.832 1.005 ( -0.481 -0.342 -0.683) 0.903 1.072 ( -0.972 1.469 -0.844) 1.953 1.573 ( -0.793 3.183 -0.575) 3.330 1.757 ( -0.353 6.290 0.428) 6.315 1.990 ( 1.202 -0.125 0.083) 1.211 2.125 ( -0.154 -3.455 0.289) 3.471 2.159 ( 0.955 -1.923 -0.002) 2.147 2.372 ( 0.063 -1.009 0.532) 1.142 2.507 ( -0.889 -1.222 0.091) 1.514 2.525 ( 0.933 -3.114 0.137) 3.254 2.587 ( -1.254 -4.258 -0.771) 4.505 2.612 ( 0.558 1.681 0.313) 1.799 2.795 ( -0.351 2.104 1.066) 2.385 4.756 ( 0.417 -10.122 0.274) 10.134 5.327 ( -0.973 -1.981 -0.631) 2.295 5.657 ( -0.878 7.218 -0.319) 7.278 ======================= Grid point 266 (127/132) ======================= q-point: ( 0.29 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.876 3.614 -3.321) 4.986 0.921 ( -0.062 1.770 -3.309) 3.753 0.989 ( -0.977 -0.295 -1.352) 1.694 1.047 ( -1.355 1.113 0.235) 1.769 1.554 ( -0.953 4.123 -0.750) 4.298 1.744 ( -0.897 6.142 0.751) 6.252 2.017 ( 1.244 0.178 0.058) 1.258 2.129 ( 0.393 -3.934 -0.102) 3.955 2.170 ( 0.098 -1.003 0.216) 1.031 2.379 ( 0.636 -1.369 0.949) 1.783 2.485 ( -1.164 -1.541 -0.371) 1.967 2.546 ( 0.993 -1.592 -0.063) 1.877 2.560 ( -1.161 -5.420 -0.152) 5.545 2.621 ( 0.159 2.224 0.258) 2.245 2.787 ( -0.316 1.925 0.925) 2.159 4.767 ( 0.531 -10.588 0.342) 10.607 5.305 ( -1.032 -1.404 -0.873) 1.949 5.633 ( -1.246 7.589 -0.297) 7.696 ======================= Grid point 267 (128/132) ======================= q-point: ( 0.43 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.406 3.254 -1.774) 3.728 0.919 ( -0.226 1.376 -0.940) 1.682 0.975 ( -0.171 -1.552 -1.687) 2.299 1.024 ( -0.720 0.709 1.034) 1.446 1.539 ( -0.410 4.834 -0.366) 4.865 1.727 ( -0.557 6.153 0.409) 6.191 2.035 ( 0.474 0.483 0.013) 0.677 2.134 ( 0.079 -4.427 -0.088) 4.428 2.169 ( -0.095 -0.262 0.089) 0.293 2.394 ( 0.546 -1.032 0.679) 1.350 2.465 ( -0.628 -1.442 -0.619) 1.690 2.542 ( -0.434 -5.059 0.152) 5.080 2.565 ( 0.607 -2.325 -0.027) 2.403 2.619 ( -0.212 2.346 0.165) 2.361 2.783 ( -0.103 1.850 0.272) 1.873 4.775 ( 0.240 -10.968 0.153) 10.971 5.290 ( -0.391 -1.150 -0.420) 1.285 5.613 ( -0.613 8.062 -0.095) 8.086 ======================= Grid point 271 (129/132) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.000 1.250 0.000) 1.250 0.992 ( 0.000 -0.502 0.000) 0.502 1.027 ( -0.000 1.992 -0.000) 1.992 1.113 ( 0.000 1.044 0.000) 1.044 1.623 ( 0.000 1.186 0.000) 1.186 1.851 ( 0.000 2.380 0.000) 2.380 1.978 ( 0.000 0.694 -0.000) 0.694 2.040 ( -0.000 -3.765 0.000) 3.765 2.116 ( 0.000 -0.896 0.000) 0.896 2.358 ( -0.000 -0.529 0.000) 0.529 2.454 ( -0.000 -1.249 0.000) 1.249 2.527 ( 0.000 0.693 0.000) 0.693 2.547 ( 0.000 -1.593 0.000) 1.593 2.630 ( 0.000 0.798 0.000) 0.798 2.819 ( -0.000 0.231 0.000) 0.231 4.617 ( -0.000 -3.293 0.000) 3.293 5.311 ( 0.000 -0.578 0.000) 0.578 5.763 ( -0.000 2.430 0.000) 2.430 ======================= Grid point 273 (130/132) ======================= q-point: ( 0.14 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -1.323 1.465 -1.631) 2.560 0.977 ( -1.281 0.381 -2.371) 2.722 1.013 ( -1.298 1.054 0.913) 1.905 1.098 ( -1.288 0.804 -2.056) 2.556 1.624 ( 0.085 1.565 -0.978) 1.848 1.844 ( -0.725 2.224 0.148) 2.344 1.987 ( 0.867 -0.014 -0.083) 0.871 2.042 ( 0.347 -3.084 0.996) 3.260 2.132 ( 1.211 -0.863 -0.744) 1.663 2.352 ( -0.410 -0.674 1.273) 1.497 2.453 ( -0.206 -1.344 0.545) 1.465 2.521 ( -0.831 -0.070 -0.745) 1.119 2.540 ( -0.118 -0.731 -0.029) 0.741 2.641 ( 0.846 0.807 0.154) 1.180 2.816 ( -0.310 0.317 0.372) 0.579 4.618 ( 0.127 -3.386 0.155) 3.392 5.304 ( -0.650 -0.501 -0.862) 1.190 5.755 ( -0.734 2.462 0.057) 2.570 ======================= Grid point 274 (131/132) ======================= q-point: ( 0.29 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.126 1.671 -2.078) 2.894 0.949 ( -1.203 1.157 -2.886) 3.334 0.979 ( -1.878 -0.646 0.982) 2.216 1.067 ( -1.504 0.623 -2.125) 2.677 1.626 ( 0.015 2.346 -1.248) 2.657 1.824 ( -1.143 1.793 0.371) 2.159 2.010 ( 1.239 -0.847 -0.631) 1.628 2.054 ( 0.737 -2.015 1.007) 2.370 2.151 ( 0.434 -0.688 -0.327) 0.877 2.350 ( 0.398 -1.000 1.838) 2.130 2.445 ( -0.522 -1.199 0.772) 1.519 2.494 ( -1.520 -1.196 -1.446) 2.415 2.550 ( 0.797 0.336 0.131) 0.875 2.656 ( 0.482 0.941 -0.034) 1.058 2.808 ( -0.470 0.339 0.475) 0.749 4.621 ( 0.161 -3.595 0.188) 3.604 5.288 ( -0.789 -0.375 -1.084) 1.392 5.737 ( -0.919 2.583 0.086) 2.743 ======================= Grid point 275 (132/132) ======================= q-point: ( 0.43 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.193 1.217 -0.882) 1.515 0.932 ( -0.474 0.397 -1.408) 1.537 0.948 ( -0.877 -1.044 0.486) 1.447 1.043 ( -0.699 0.690 -0.782) 1.255 1.625 ( -0.030 2.854 -0.574) 2.911 1.805 ( -0.538 1.618 0.194) 1.716 2.029 ( 0.487 -1.019 -0.450) 1.216 2.067 ( 0.369 -1.272 0.445) 1.397 2.152 ( -0.114 -0.845 0.064) 0.855 2.365 ( 0.679 -1.152 1.041) 1.695 2.436 ( -0.273 -0.760 0.213) 0.835 2.468 ( -0.807 -1.574 -0.780) 1.933 2.565 ( 0.468 0.334 0.005) 0.575 2.660 ( 0.027 1.284 -0.042) 1.285 2.800 ( -0.240 0.131 0.211) 0.346 4.624 ( 0.073 -3.765 0.082) 3.766 5.276 ( -0.343 -0.322 -0.486) 0.676 5.723 ( -0.411 2.731 0.044) 2.762 =================== 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 3/8316 10.0 4.678 23.009 18.717 0.000 0.125 0.000 3/8316 20.0 2.086 14.436 10.314 0.000 -0.005 0.000 3/8316 30.0 1.304 9.941 6.754 0.000 -0.012 0.000 3/8316 40.0 0.953 7.539 4.983 0.000 -0.011 0.000 3/8316 50.0 0.756 6.090 3.942 0.000 -0.011 0.000 3/8316 60.0 0.631 5.127 3.261 0.000 -0.012 0.000 3/8316 70.0 0.543 4.441 2.781 0.000 -0.012 0.000 3/8316 80.0 0.478 3.925 2.425 0.000 -0.012 0.000 3/8316 90.0 0.428 3.521 2.151 0.000 -0.013 0.000 3/8316 100.0 0.387 3.194 1.933 0.000 -0.013 0.000 3/8316 110.0 0.354 2.924 1.755 0.000 -0.012 0.000 3/8316 120.0 0.326 2.697 1.608 0.000 -0.012 0.000 3/8316 130.0 0.303 2.503 1.483 0.000 -0.012 0.000 3/8316 140.0 0.282 2.335 1.377 0.000 -0.012 0.000 3/8316 150.0 0.264 2.189 1.285 0.000 -0.011 0.000 3/8316 160.0 0.249 2.059 1.204 0.000 -0.011 0.000 3/8316 170.0 0.235 1.944 1.134 0.000 -0.011 0.000 3/8316 180.0 0.222 1.841 1.071 0.000 -0.010 0.000 3/8316 190.0 0.211 1.749 1.014 0.000 -0.010 0.000 3/8316 200.0 0.201 1.665 0.963 0.000 -0.010 0.000 3/8316 210.0 0.192 1.589 0.918 0.000 -0.010 0.000 3/8316 220.0 0.183 1.520 0.876 0.000 -0.009 0.000 3/8316 230.0 0.176 1.456 0.838 0.000 -0.009 0.000 3/8316 240.0 0.168 1.397 0.803 0.000 -0.009 0.000 3/8316 250.0 0.162 1.343 0.771 0.000 -0.008 0.000 3/8316 260.0 0.156 1.293 0.741 0.000 -0.008 0.000 3/8316 270.0 0.150 1.247 0.714 0.000 -0.008 0.000 3/8316 280.0 0.145 1.203 0.688 0.000 -0.008 0.000 3/8316 290.0 0.140 1.163 0.665 0.000 -0.008 0.000 3/8316 300.0 0.136 1.125 0.643 0.000 -0.007 0.000 3/8316 310.0 0.131 1.090 0.622 0.000 -0.007 0.000 3/8316 320.0 0.127 1.057 0.603 0.000 -0.007 0.000 3/8316 330.0 0.124 1.025 0.584 0.000 -0.007 0.000 3/8316 340.0 0.120 0.996 0.567 0.000 -0.007 0.000 3/8316 350.0 0.117 0.968 0.551 0.000 -0.006 0.000 3/8316 360.0 0.113 0.942 0.536 0.000 -0.006 0.000 3/8316 370.0 0.110 0.917 0.521 0.000 -0.006 0.000 3/8316 380.0 0.108 0.893 0.508 0.000 -0.006 0.000 3/8316 390.0 0.105 0.871 0.495 0.000 -0.006 0.000 3/8316 400.0 0.102 0.849 0.482 0.000 -0.006 0.000 3/8316 410.0 0.100 0.829 0.471 0.000 -0.006 0.000 3/8316 420.0 0.098 0.810 0.459 0.000 -0.006 0.000 3/8316 430.0 0.095 0.791 0.449 0.000 -0.005 0.000 3/8316 440.0 0.093 0.773 0.438 0.000 -0.005 0.000 3/8316 450.0 0.091 0.756 0.429 0.000 -0.005 0.000 3/8316 460.0 0.089 0.740 0.419 0.000 -0.005 0.000 3/8316 470.0 0.087 0.725 0.411 0.000 -0.005 0.000 3/8316 480.0 0.085 0.710 0.402 0.000 -0.005 0.000 3/8316 490.0 0.084 0.696 0.394 0.000 -0.005 0.000 3/8316 500.0 0.082 0.682 0.386 0.000 -0.005 0.000 3/8316 510.0 0.081 0.669 0.378 0.000 -0.005 0.000 3/8316 520.0 0.079 0.656 0.371 0.000 -0.005 0.000 3/8316 530.0 0.078 0.644 0.364 0.000 -0.005 0.000 3/8316 540.0 0.076 0.632 0.357 0.000 -0.004 0.000 3/8316 550.0 0.075 0.621 0.351 0.000 -0.004 0.000 3/8316 560.0 0.073 0.610 0.345 0.000 -0.004 0.000 3/8316 570.0 0.072 0.599 0.339 0.000 -0.004 0.000 3/8316 580.0 0.071 0.589 0.333 0.000 -0.004 0.000 3/8316 590.0 0.070 0.579 0.327 0.000 -0.004 0.000 3/8316 600.0 0.069 0.569 0.322 0.000 -0.004 0.000 3/8316 610.0 0.067 0.560 0.316 0.000 -0.004 0.000 3/8316 620.0 0.066 0.551 0.311 0.000 -0.004 0.000 3/8316 630.0 0.065 0.543 0.306 0.000 -0.004 0.000 3/8316 640.0 0.064 0.534 0.302 0.000 -0.004 0.000 3/8316 650.0 0.063 0.526 0.297 0.000 -0.004 0.000 3/8316 660.0 0.062 0.518 0.293 0.000 -0.004 0.000 3/8316 670.0 0.061 0.511 0.288 0.000 -0.004 0.000 3/8316 680.0 0.061 0.503 0.284 0.000 -0.004 0.000 3/8316 690.0 0.060 0.496 0.280 0.000 -0.004 0.000 3/8316 700.0 0.059 0.489 0.276 0.000 -0.004 0.000 3/8316 710.0 0.058 0.482 0.272 0.000 -0.003 0.000 3/8316 720.0 0.057 0.475 0.268 0.000 -0.003 0.000 3/8316 730.0 0.056 0.469 0.265 0.000 -0.003 0.000 3/8316 740.0 0.056 0.463 0.261 0.000 -0.003 0.000 3/8316 750.0 0.055 0.457 0.257 0.000 -0.003 0.000 3/8316 760.0 0.054 0.451 0.254 0.000 -0.003 0.000 3/8316 770.0 0.054 0.445 0.251 0.000 -0.003 0.000 3/8316 780.0 0.053 0.439 0.248 0.000 -0.003 0.000 3/8316 790.0 0.052 0.434 0.244 0.000 -0.003 0.000 3/8316 800.0 0.052 0.428 0.241 0.000 -0.003 0.000 3/8316 810.0 0.051 0.423 0.238 0.000 -0.003 0.000 3/8316 820.0 0.050 0.418 0.236 0.000 -0.003 0.000 3/8316 830.0 0.050 0.413 0.233 0.000 -0.003 0.000 3/8316 840.0 0.049 0.408 0.230 0.000 -0.003 0.000 3/8316 850.0 0.049 0.403 0.227 0.000 -0.003 0.000 3/8316 860.0 0.048 0.399 0.225 0.000 -0.003 0.000 3/8316 870.0 0.047 0.394 0.222 0.000 -0.003 0.000 3/8316 880.0 0.047 0.390 0.219 0.000 -0.003 0.000 3/8316 890.0 0.046 0.385 0.217 0.000 -0.003 0.000 3/8316 900.0 0.046 0.381 0.215 0.000 -0.003 0.000 3/8316 910.0 0.045 0.377 0.212 0.000 -0.003 0.000 3/8316 920.0 0.045 0.373 0.210 0.000 -0.003 0.000 3/8316 930.0 0.044 0.369 0.208 0.000 -0.003 0.000 3/8316 940.0 0.044 0.365 0.205 0.000 -0.003 0.000 3/8316 950.0 0.043 0.361 0.203 0.000 -0.003 0.000 3/8316 960.0 0.043 0.357 0.201 0.000 -0.003 0.000 3/8316 970.0 0.043 0.354 0.199 0.000 -0.003 0.000 3/8316 980.0 0.042 0.350 0.197 0.000 -0.003 0.000 3/8316 990.0 0.042 0.347 0.195 0.000 -0.003 0.000 3/8316 1000.0 0.041 0.343 0.193 0.000 -0.002 0.000 3/8316 Thermal conductivity related properties were written into "kappa-m7116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:28:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|