----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.405287429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.405287429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.405287429999999 Atomic positions (fractional): *1 Cl 0.15787692874644 0.34212307125356 0.65787692874644 35.453 2 Cl 0.34212307125356 0.65787692874644 0.15787692874644 35.453 3 Cl 0.65787692874644 0.15787692874644 0.34212307125356 35.453 4 Cl 0.84212307125356 0.84212307125356 0.84212307125356 35.453 5 Cl 0.84212307125356 0.65787692874644 0.34212307125356 35.453 6 Cl 0.65787692874644 0.34212307125356 0.84212307125356 35.453 7 Cl 0.34212307125356 0.84212307125356 0.65787692874644 35.453 8 Cl 0.15787692874644 0.15787692874644 0.15787692874644 35.453 *9 Cu 0.61955550682068 0.88044449317932 0.11955550682068 63.546 10 Cu 0.88044449317932 0.11955550682068 0.61955550682068 63.546 11 Cu 0.11955550682068 0.61955550682068 0.88044449317932 63.546 12 Cu 0.38044449317932 0.38044449317932 0.38044449317932 63.546 13 Cu 0.38044449317932 0.11955550682068 0.88044449317932 63.546 14 Cu 0.11955550682068 0.88044449317932 0.38044449317932 63.546 15 Cu 0.88044449317932 0.38044449317932 0.11955550682068 63.546 16 Cu 0.61955550682068 0.61955550682068 0.61955550682068 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.405287429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.405287429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.405287429999999 Atomic positions (fractional): *1 Cl 0.15787692874644 0.34212307125356 0.65787692874644 35.453 > 1 2 Cl 0.34212307125356 0.65787692874644 0.15787692874644 35.453 > 2 3 Cl 0.65787692874644 0.15787692874644 0.34212307125356 35.453 > 3 4 Cl 0.84212307125356 0.84212307125356 0.84212307125356 35.453 > 4 5 Cl 0.84212307125356 0.65787692874644 0.34212307125356 35.453 > 5 6 Cl 0.65787692874644 0.34212307125356 0.84212307125356 35.453 > 6 7 Cl 0.34212307125356 0.84212307125356 0.65787692874644 35.453 > 7 8 Cl 0.15787692874644 0.15787692874644 0.15787692874644 35.453 > 8 *9 Cu 0.61955550682068 0.88044449317932 0.11955550682068 63.546 > 9 10 Cu 0.88044449317932 0.11955550682068 0.61955550682068 63.546 > 10 11 Cu 0.11955550682068 0.61955550682068 0.88044449317932 63.546 > 11 12 Cu 0.38044449317932 0.38044449317932 0.38044449317932 63.546 > 12 13 Cu 0.38044449317932 0.11955550682068 0.88044449317932 63.546 > 13 14 Cu 0.11955550682068 0.88044449317932 0.38044449317932 63.546 > 14 15 Cu 0.88044449317932 0.38044449317932 0.11955550682068 63.546 > 15 16 Cu 0.61955550682068 0.61955550682068 0.61955550682068 63.546 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.810574859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.810574859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.810574859999997 Atomic positions (fractional): *1 Cl 0.07893846437322 0.17106153562678 0.32893846437322 35.453 > 1 2 Cl 0.57893846437322 0.17106153562678 0.32893846437322 35.453 > 1 3 Cl 0.07893846437322 0.67106153562678 0.32893846437322 35.453 > 1 4 Cl 0.57893846437322 0.67106153562678 0.32893846437322 35.453 > 1 5 Cl 0.07893846437322 0.17106153562678 0.82893846437322 35.453 > 1 6 Cl 0.57893846437322 0.17106153562678 0.82893846437322 35.453 > 1 7 Cl 0.07893846437322 0.67106153562678 0.82893846437322 35.453 > 1 8 Cl 0.57893846437322 0.67106153562678 0.82893846437322 35.453 > 1 9 Cl 0.17106153562678 0.32893846437322 0.07893846437322 35.453 > 2 10 Cl 0.67106153562678 0.32893846437322 0.07893846437322 35.453 > 2 11 Cl 0.17106153562678 0.82893846437322 0.07893846437322 35.453 > 2 12 Cl 0.67106153562678 0.82893846437322 0.07893846437322 35.453 > 2 13 Cl 0.17106153562678 0.32893846437322 0.57893846437322 35.453 > 2 14 Cl 0.67106153562678 0.32893846437322 0.57893846437322 35.453 > 2 15 Cl 0.17106153562678 0.82893846437322 0.57893846437322 35.453 > 2 16 Cl 0.67106153562678 0.82893846437322 0.57893846437322 35.453 > 2 17 Cl 0.32893846437322 0.07893846437322 0.17106153562678 35.453 > 3 18 Cl 0.82893846437322 0.07893846437322 0.17106153562678 35.453 > 3 19 Cl 0.32893846437322 0.57893846437322 0.17106153562678 35.453 > 3 20 Cl 0.82893846437322 0.57893846437322 0.17106153562678 35.453 > 3 21 Cl 0.32893846437322 0.07893846437322 0.67106153562678 35.453 > 3 22 Cl 0.82893846437322 0.07893846437322 0.67106153562678 35.453 > 3 23 Cl 0.32893846437322 0.57893846437322 0.67106153562678 35.453 > 3 24 Cl 0.82893846437322 0.57893846437322 0.67106153562678 35.453 > 3 25 Cl 0.42106153562678 0.42106153562678 0.42106153562678 35.453 > 4 26 Cl 0.92106153562678 0.42106153562678 0.42106153562678 35.453 > 4 27 Cl 0.42106153562678 0.92106153562678 0.42106153562678 35.453 > 4 28 Cl 0.92106153562678 0.92106153562678 0.42106153562678 35.453 > 4 29 Cl 0.42106153562678 0.42106153562678 0.92106153562678 35.453 > 4 30 Cl 0.92106153562678 0.42106153562678 0.92106153562678 35.453 > 4 31 Cl 0.42106153562678 0.92106153562678 0.92106153562678 35.453 > 4 32 Cl 0.92106153562678 0.92106153562678 0.92106153562678 35.453 > 4 33 Cl 0.42106153562678 0.32893846437322 0.17106153562678 35.453 > 5 34 Cl 0.92106153562678 0.32893846437322 0.17106153562678 35.453 > 5 35 Cl 0.42106153562678 0.82893846437322 0.17106153562678 35.453 > 5 36 Cl 0.92106153562678 0.82893846437322 0.17106153562678 35.453 > 5 37 Cl 0.42106153562678 0.32893846437322 0.67106153562678 35.453 > 5 38 Cl 0.92106153562678 0.32893846437322 0.67106153562678 35.453 > 5 39 Cl 0.42106153562678 0.82893846437322 0.67106153562678 35.453 > 5 40 Cl 0.92106153562678 0.82893846437322 0.67106153562678 35.453 > 5 41 Cl 0.32893846437322 0.17106153562678 0.42106153562678 35.453 > 6 42 Cl 0.82893846437322 0.17106153562678 0.42106153562678 35.453 > 6 43 Cl 0.32893846437322 0.67106153562678 0.42106153562678 35.453 > 6 44 Cl 0.82893846437322 0.67106153562678 0.42106153562678 35.453 > 6 45 Cl 0.32893846437322 0.17106153562678 0.92106153562678 35.453 > 6 46 Cl 0.82893846437322 0.17106153562678 0.92106153562678 35.453 > 6 47 Cl 0.32893846437322 0.67106153562678 0.92106153562678 35.453 > 6 48 Cl 0.82893846437322 0.67106153562678 0.92106153562678 35.453 > 6 49 Cl 0.17106153562678 0.42106153562678 0.32893846437322 35.453 > 7 50 Cl 0.67106153562678 0.42106153562678 0.32893846437322 35.453 > 7 51 Cl 0.17106153562678 0.92106153562678 0.32893846437322 35.453 > 7 52 Cl 0.67106153562678 0.92106153562678 0.32893846437322 35.453 > 7 53 Cl 0.17106153562678 0.42106153562678 0.82893846437322 35.453 > 7 54 Cl 0.67106153562678 0.42106153562678 0.82893846437322 35.453 > 7 55 Cl 0.17106153562678 0.92106153562678 0.82893846437322 35.453 > 7 56 Cl 0.67106153562678 0.92106153562678 0.82893846437322 35.453 > 7 57 Cl 0.07893846437322 0.07893846437322 0.07893846437322 35.453 > 8 58 Cl 0.57893846437322 0.07893846437322 0.07893846437322 35.453 > 8 59 Cl 0.07893846437322 0.57893846437322 0.07893846437322 35.453 > 8 60 Cl 0.57893846437322 0.57893846437322 0.07893846437322 35.453 > 8 61 Cl 0.07893846437322 0.07893846437322 0.57893846437322 35.453 > 8 62 Cl 0.57893846437322 0.07893846437322 0.57893846437322 35.453 > 8 63 Cl 0.07893846437322 0.57893846437322 0.57893846437322 35.453 > 8 64 Cl 0.57893846437322 0.57893846437322 0.57893846437322 35.453 > 8 *65 Cu 0.30977775341034 0.44022224658966 0.05977775341034 63.546 > 9 66 Cu 0.80977775341034 0.44022224658966 0.05977775341034 63.546 > 9 67 Cu 0.30977775341034 0.94022224658966 0.05977775341034 63.546 > 9 68 Cu 0.80977775341034 0.94022224658966 0.05977775341034 63.546 > 9 69 Cu 0.30977775341034 0.44022224658966 0.55977775341034 63.546 > 9 70 Cu 0.80977775341034 0.44022224658966 0.55977775341034 63.546 > 9 71 Cu 0.30977775341034 0.94022224658966 0.55977775341034 63.546 > 9 72 Cu 0.80977775341034 0.94022224658966 0.55977775341034 63.546 > 9 73 Cu 0.44022224658966 0.05977775341034 0.30977775341034 63.546 > 10 74 Cu 0.94022224658966 0.05977775341034 0.30977775341034 63.546 > 10 75 Cu 0.44022224658966 0.55977775341034 0.30977775341034 63.546 > 10 76 Cu 0.94022224658966 0.55977775341034 0.30977775341034 63.546 > 10 77 Cu 0.44022224658966 0.05977775341034 0.80977775341034 63.546 > 10 78 Cu 0.94022224658966 0.05977775341034 0.80977775341034 63.546 > 10 79 Cu 0.44022224658966 0.55977775341034 0.80977775341034 63.546 > 10 80 Cu 0.94022224658966 0.55977775341034 0.80977775341034 63.546 > 10 81 Cu 0.05977775341034 0.30977775341034 0.44022224658966 63.546 > 11 82 Cu 0.55977775341034 0.30977775341034 0.44022224658966 63.546 > 11 83 Cu 0.05977775341034 0.80977775341034 0.44022224658966 63.546 > 11 84 Cu 0.55977775341034 0.80977775341034 0.44022224658966 63.546 > 11 85 Cu 0.05977775341034 0.30977775341034 0.94022224658966 63.546 > 11 86 Cu 0.55977775341034 0.30977775341034 0.94022224658966 63.546 > 11 87 Cu 0.05977775341034 0.80977775341034 0.94022224658966 63.546 > 11 88 Cu 0.55977775341034 0.80977775341034 0.94022224658966 63.546 > 11 89 Cu 0.19022224658966 0.19022224658966 0.19022224658966 63.546 > 12 90 Cu 0.69022224658966 0.19022224658966 0.19022224658966 63.546 > 12 91 Cu 0.19022224658966 0.69022224658966 0.19022224658966 63.546 > 12 92 Cu 0.69022224658966 0.69022224658966 0.19022224658966 63.546 > 12 93 Cu 0.19022224658966 0.19022224658966 0.69022224658966 63.546 > 12 94 Cu 0.69022224658966 0.19022224658966 0.69022224658966 63.546 > 12 95 Cu 0.19022224658966 0.69022224658966 0.69022224658966 63.546 > 12 96 Cu 0.69022224658966 0.69022224658966 0.69022224658966 63.546 > 12 97 Cu 0.19022224658966 0.05977775341034 0.44022224658966 63.546 > 13 98 Cu 0.69022224658966 0.05977775341034 0.44022224658966 63.546 > 13 99 Cu 0.19022224658966 0.55977775341034 0.44022224658966 63.546 > 13 100 Cu 0.69022224658966 0.55977775341034 0.44022224658966 63.546 > 13 101 Cu 0.19022224658966 0.05977775341034 0.94022224658966 63.546 > 13 102 Cu 0.69022224658966 0.05977775341034 0.94022224658966 63.546 > 13 103 Cu 0.19022224658966 0.55977775341034 0.94022224658966 63.546 > 13 104 Cu 0.69022224658966 0.55977775341034 0.94022224658966 63.546 > 13 105 Cu 0.05977775341034 0.44022224658966 0.19022224658966 63.546 > 14 106 Cu 0.55977775341034 0.44022224658966 0.19022224658966 63.546 > 14 107 Cu 0.05977775341034 0.94022224658966 0.19022224658966 63.546 > 14 108 Cu 0.55977775341034 0.94022224658966 0.19022224658966 63.546 > 14 109 Cu 0.05977775341034 0.44022224658966 0.69022224658966 63.546 > 14 110 Cu 0.55977775341034 0.44022224658966 0.69022224658966 63.546 > 14 111 Cu 0.05977775341034 0.94022224658966 0.69022224658966 63.546 > 14 112 Cu 0.55977775341034 0.94022224658966 0.69022224658966 63.546 > 14 113 Cu 0.44022224658966 0.19022224658966 0.05977775341034 63.546 > 15 114 Cu 0.94022224658966 0.19022224658966 0.05977775341034 63.546 > 15 115 Cu 0.44022224658966 0.69022224658966 0.05977775341034 63.546 > 15 116 Cu 0.94022224658966 0.69022224658966 0.05977775341034 63.546 > 15 117 Cu 0.44022224658966 0.19022224658966 0.55977775341034 63.546 > 15 118 Cu 0.94022224658966 0.19022224658966 0.55977775341034 63.546 > 15 119 Cu 0.44022224658966 0.69022224658966 0.55977775341034 63.546 > 15 120 Cu 0.94022224658966 0.69022224658966 0.55977775341034 63.546 > 15 121 Cu 0.30977775341034 0.30977775341034 0.30977775341034 63.546 > 16 122 Cu 0.80977775341034 0.30977775341034 0.30977775341034 63.546 > 16 123 Cu 0.30977775341034 0.80977775341034 0.30977775341034 63.546 > 16 124 Cu 0.80977775341034 0.80977775341034 0.30977775341034 63.546 > 16 125 Cu 0.30977775341034 0.30977775341034 0.80977775341034 63.546 > 16 126 Cu 0.80977775341034 0.30977775341034 0.80977775341034 63.546 > 16 127 Cu 0.30977775341034 0.80977775341034 0.80977775341034 63.546 > 16 128 Cu 0.80977775341034 0.80977775341034 0.80977775341034 63.546 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6597173 0.0000000 0.0000000 0.0000000 9.6597173 0.0000000 0.0000000 0.0000000 9.6597173 -------------------------- Born effective charges -------------------------- 1 Cl -1.2693015 -0.0419117 0.0823820 -0.0823820 -1.2693015 -0.0419117 0.0419117 -0.0823820 -1.2693015 2 Cl -1.2693015 -0.0419117 -0.0823820 -0.0823820 -1.2693015 0.0419117 -0.0419117 0.0823820 -1.2693015 3 Cl -1.2693015 0.0419117 -0.0823820 0.0823820 -1.2693015 -0.0419117 -0.0419117 -0.0823820 -1.2693015 4 Cl -1.2693015 0.0419117 0.0823820 0.0823820 -1.2693015 0.0419117 0.0419117 0.0823820 -1.2693015 5 Cl -1.2693015 -0.0419117 0.0823820 -0.0823820 -1.2693015 -0.0419117 0.0419117 -0.0823820 -1.2693015 6 Cl -1.2693015 -0.0419117 -0.0823820 -0.0823820 -1.2693015 0.0419117 -0.0419117 0.0823820 -1.2693015 7 Cl -1.2693015 0.0419117 -0.0823820 0.0823820 -1.2693015 -0.0419117 -0.0419117 -0.0823820 -1.2693015 8 Cl -1.2693015 0.0419117 0.0823820 0.0823820 -1.2693015 0.0419117 0.0419117 0.0823820 -1.2693015 9 Cu 1.2693015 0.1581504 -0.0471209 0.0471209 1.2693015 0.1581504 -0.1581504 0.0471209 1.2693015 10 Cu 1.2693015 0.1581504 0.0471209 0.0471209 1.2693015 -0.1581504 0.1581504 -0.0471209 1.2693015 11 Cu 1.2693015 -0.1581504 0.0471209 -0.0471209 1.2693015 0.1581504 0.1581504 0.0471209 1.2693015 12 Cu 1.2693015 -0.1581504 -0.0471209 -0.0471209 1.2693015 -0.1581504 -0.1581504 -0.0471209 1.2693015 13 Cu 1.2693015 0.1581504 -0.0471209 0.0471209 1.2693015 0.1581504 -0.1581504 0.0471209 1.2693015 14 Cu 1.2693015 0.1581504 0.0471209 0.0471209 1.2693015 -0.1581504 0.1581504 -0.0471209 1.2693015 15 Cu 1.2693015 -0.1581504 0.0471209 -0.0471209 1.2693015 0.1581504 0.1581504 0.0471209 1.2693015 16 Cu 1.2693015 -0.1581504 -0.0471209 -0.0471209 1.2693015 -0.1581504 -0.1581504 -0.0471209 1.2693015 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 400 Number of blocks in projector: 400 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (400, 394), data: False |-- (144, 142), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.330 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.336 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 400 Number of blocks in projector: 400 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (400, 394), data: False |-- (144, 142), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:22:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.405287429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.405287429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.405287429999999 Atomic positions (fractional): 1 Cl 0.15787692874644 0.34212307125356 0.65787692874644 35.453 2 Cl 0.34212307125356 0.65787692874644 0.15787692874644 35.453 3 Cl 0.65787692874644 0.15787692874644 0.34212307125356 35.453 4 Cl 0.84212307125356 0.84212307125356 0.84212307125356 35.453 5 Cl 0.84212307125356 0.65787692874644 0.34212307125356 35.453 6 Cl 0.65787692874644 0.34212307125356 0.84212307125356 35.453 7 Cl 0.34212307125356 0.84212307125356 0.65787692874644 35.453 8 Cl 0.15787692874644 0.15787692874644 0.15787692874644 35.453 9 Cu 0.61955550682068 0.88044449317932 0.11955550682068 63.546 10 Cu 0.88044449317932 0.11955550682068 0.61955550682068 63.546 11 Cu 0.11955550682068 0.61955550682068 0.88044449317932 63.546 12 Cu 0.38044449317932 0.38044449317932 0.38044449317932 63.546 13 Cu 0.38044449317932 0.11955550682068 0.88044449317932 63.546 14 Cu 0.11955550682068 0.88044449317932 0.38044449317932 63.546 15 Cu 0.88044449317932 0.38044449317932 0.11955550682068 63.546 16 Cu 0.61955550682068 0.61955550682068 0.61955550682068 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.810574859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.810574859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.810574859999997 Atomic positions (fractional): 1 Cl 0.07893846437322 0.17106153562678 0.32893846437322 35.453 > 1 2 Cl 0.57893846437322 0.17106153562678 0.32893846437322 35.453 > 1 3 Cl 0.07893846437322 0.67106153562678 0.32893846437322 35.453 > 1 4 Cl 0.57893846437322 0.67106153562678 0.32893846437322 35.453 > 1 5 Cl 0.07893846437322 0.17106153562678 0.82893846437322 35.453 > 1 6 Cl 0.57893846437322 0.17106153562678 0.82893846437322 35.453 > 1 7 Cl 0.07893846437322 0.67106153562678 0.82893846437322 35.453 > 1 8 Cl 0.57893846437322 0.67106153562678 0.82893846437322 35.453 > 1 9 Cl 0.17106153562678 0.32893846437322 0.07893846437322 35.453 > 9 10 Cl 0.67106153562678 0.32893846437322 0.07893846437322 35.453 > 9 11 Cl 0.17106153562678 0.82893846437322 0.07893846437322 35.453 > 9 12 Cl 0.67106153562678 0.82893846437322 0.07893846437322 35.453 > 9 13 Cl 0.17106153562678 0.32893846437322 0.57893846437322 35.453 > 9 14 Cl 0.67106153562678 0.32893846437322 0.57893846437322 35.453 > 9 15 Cl 0.17106153562678 0.82893846437322 0.57893846437322 35.453 > 9 16 Cl 0.67106153562678 0.82893846437322 0.57893846437322 35.453 > 9 17 Cl 0.32893846437322 0.07893846437322 0.17106153562678 35.453 > 17 18 Cl 0.82893846437322 0.07893846437322 0.17106153562678 35.453 > 17 19 Cl 0.32893846437322 0.57893846437322 0.17106153562678 35.453 > 17 20 Cl 0.82893846437322 0.57893846437322 0.17106153562678 35.453 > 17 21 Cl 0.32893846437322 0.07893846437322 0.67106153562678 35.453 > 17 22 Cl 0.82893846437322 0.07893846437322 0.67106153562678 35.453 > 17 23 Cl 0.32893846437322 0.57893846437322 0.67106153562678 35.453 > 17 24 Cl 0.82893846437322 0.57893846437322 0.67106153562678 35.453 > 17 25 Cl 0.42106153562678 0.42106153562678 0.42106153562678 35.453 > 25 26 Cl 0.92106153562678 0.42106153562678 0.42106153562678 35.453 > 25 27 Cl 0.42106153562678 0.92106153562678 0.42106153562678 35.453 > 25 28 Cl 0.92106153562678 0.92106153562678 0.42106153562678 35.453 > 25 29 Cl 0.42106153562678 0.42106153562678 0.92106153562678 35.453 > 25 30 Cl 0.92106153562678 0.42106153562678 0.92106153562678 35.453 > 25 31 Cl 0.42106153562678 0.92106153562678 0.92106153562678 35.453 > 25 32 Cl 0.92106153562678 0.92106153562678 0.92106153562678 35.453 > 25 33 Cl 0.42106153562678 0.32893846437322 0.17106153562678 35.453 > 33 34 Cl 0.92106153562678 0.32893846437322 0.17106153562678 35.453 > 33 35 Cl 0.42106153562678 0.82893846437322 0.17106153562678 35.453 > 33 36 Cl 0.92106153562678 0.82893846437322 0.17106153562678 35.453 > 33 37 Cl 0.42106153562678 0.32893846437322 0.67106153562678 35.453 > 33 38 Cl 0.92106153562678 0.32893846437322 0.67106153562678 35.453 > 33 39 Cl 0.42106153562678 0.82893846437322 0.67106153562678 35.453 > 33 40 Cl 0.92106153562678 0.82893846437322 0.67106153562678 35.453 > 33 41 Cl 0.32893846437322 0.17106153562678 0.42106153562678 35.453 > 41 42 Cl 0.82893846437322 0.17106153562678 0.42106153562678 35.453 > 41 43 Cl 0.32893846437322 0.67106153562678 0.42106153562678 35.453 > 41 44 Cl 0.82893846437322 0.67106153562678 0.42106153562678 35.453 > 41 45 Cl 0.32893846437322 0.17106153562678 0.92106153562678 35.453 > 41 46 Cl 0.82893846437322 0.17106153562678 0.92106153562678 35.453 > 41 47 Cl 0.32893846437322 0.67106153562678 0.92106153562678 35.453 > 41 48 Cl 0.82893846437322 0.67106153562678 0.92106153562678 35.453 > 41 49 Cl 0.17106153562678 0.42106153562678 0.32893846437322 35.453 > 49 50 Cl 0.67106153562678 0.42106153562678 0.32893846437322 35.453 > 49 51 Cl 0.17106153562678 0.92106153562678 0.32893846437322 35.453 > 49 52 Cl 0.67106153562678 0.92106153562678 0.32893846437322 35.453 > 49 53 Cl 0.17106153562678 0.42106153562678 0.82893846437322 35.453 > 49 54 Cl 0.67106153562678 0.42106153562678 0.82893846437322 35.453 > 49 55 Cl 0.17106153562678 0.92106153562678 0.82893846437322 35.453 > 49 56 Cl 0.67106153562678 0.92106153562678 0.82893846437322 35.453 > 49 57 Cl 0.07893846437322 0.07893846437322 0.07893846437322 35.453 > 57 58 Cl 0.57893846437322 0.07893846437322 0.07893846437322 35.453 > 57 59 Cl 0.07893846437322 0.57893846437322 0.07893846437322 35.453 > 57 60 Cl 0.57893846437322 0.57893846437322 0.07893846437322 35.453 > 57 61 Cl 0.07893846437322 0.07893846437322 0.57893846437322 35.453 > 57 62 Cl 0.57893846437322 0.07893846437322 0.57893846437322 35.453 > 57 63 Cl 0.07893846437322 0.57893846437322 0.57893846437322 35.453 > 57 64 Cl 0.57893846437322 0.57893846437322 0.57893846437322 35.453 > 57 65 Cu 0.30977775341034 0.44022224658966 0.05977775341034 63.546 > 65 66 Cu 0.80977775341034 0.44022224658966 0.05977775341034 63.546 > 65 67 Cu 0.30977775341034 0.94022224658966 0.05977775341034 63.546 > 65 68 Cu 0.80977775341034 0.94022224658966 0.05977775341034 63.546 > 65 69 Cu 0.30977775341034 0.44022224658966 0.55977775341034 63.546 > 65 70 Cu 0.80977775341034 0.44022224658966 0.55977775341034 63.546 > 65 71 Cu 0.30977775341034 0.94022224658966 0.55977775341034 63.546 > 65 72 Cu 0.80977775341034 0.94022224658966 0.55977775341034 63.546 > 65 73 Cu 0.44022224658966 0.05977775341034 0.30977775341034 63.546 > 73 74 Cu 0.94022224658966 0.05977775341034 0.30977775341034 63.546 > 73 75 Cu 0.44022224658966 0.55977775341034 0.30977775341034 63.546 > 73 76 Cu 0.94022224658966 0.55977775341034 0.30977775341034 63.546 > 73 77 Cu 0.44022224658966 0.05977775341034 0.80977775341034 63.546 > 73 78 Cu 0.94022224658966 0.05977775341034 0.80977775341034 63.546 > 73 79 Cu 0.44022224658966 0.55977775341034 0.80977775341034 63.546 > 73 80 Cu 0.94022224658966 0.55977775341034 0.80977775341034 63.546 > 73 81 Cu 0.05977775341034 0.30977775341034 0.44022224658966 63.546 > 81 82 Cu 0.55977775341034 0.30977775341034 0.44022224658966 63.546 > 81 83 Cu 0.05977775341034 0.80977775341034 0.44022224658966 63.546 > 81 84 Cu 0.55977775341034 0.80977775341034 0.44022224658966 63.546 > 81 85 Cu 0.05977775341034 0.30977775341034 0.94022224658966 63.546 > 81 86 Cu 0.55977775341034 0.30977775341034 0.94022224658966 63.546 > 81 87 Cu 0.05977775341034 0.80977775341034 0.94022224658966 63.546 > 81 88 Cu 0.55977775341034 0.80977775341034 0.94022224658966 63.546 > 81 89 Cu 0.19022224658966 0.19022224658966 0.19022224658966 63.546 > 89 90 Cu 0.69022224658966 0.19022224658966 0.19022224658966 63.546 > 89 91 Cu 0.19022224658966 0.69022224658966 0.19022224658966 63.546 > 89 92 Cu 0.69022224658966 0.69022224658966 0.19022224658966 63.546 > 89 93 Cu 0.19022224658966 0.19022224658966 0.69022224658966 63.546 > 89 94 Cu 0.69022224658966 0.19022224658966 0.69022224658966 63.546 > 89 95 Cu 0.19022224658966 0.69022224658966 0.69022224658966 63.546 > 89 96 Cu 0.69022224658966 0.69022224658966 0.69022224658966 63.546 > 89 97 Cu 0.19022224658966 0.05977775341034 0.44022224658966 63.546 > 97 98 Cu 0.69022224658966 0.05977775341034 0.44022224658966 63.546 > 97 99 Cu 0.19022224658966 0.55977775341034 0.44022224658966 63.546 > 97 100 Cu 0.69022224658966 0.55977775341034 0.44022224658966 63.546 > 97 101 Cu 0.19022224658966 0.05977775341034 0.94022224658966 63.546 > 97 102 Cu 0.69022224658966 0.05977775341034 0.94022224658966 63.546 > 97 103 Cu 0.19022224658966 0.55977775341034 0.94022224658966 63.546 > 97 104 Cu 0.69022224658966 0.55977775341034 0.94022224658966 63.546 > 97 105 Cu 0.05977775341034 0.44022224658966 0.19022224658966 63.546 > 105 106 Cu 0.55977775341034 0.44022224658966 0.19022224658966 63.546 > 105 107 Cu 0.05977775341034 0.94022224658966 0.19022224658966 63.546 > 105 108 Cu 0.55977775341034 0.94022224658966 0.19022224658966 63.546 > 105 109 Cu 0.05977775341034 0.44022224658966 0.69022224658966 63.546 > 105 110 Cu 0.55977775341034 0.44022224658966 0.69022224658966 63.546 > 105 111 Cu 0.05977775341034 0.94022224658966 0.69022224658966 63.546 > 105 112 Cu 0.55977775341034 0.94022224658966 0.69022224658966 63.546 > 105 113 Cu 0.44022224658966 0.19022224658966 0.05977775341034 63.546 > 113 114 Cu 0.94022224658966 0.19022224658966 0.05977775341034 63.546 > 113 115 Cu 0.44022224658966 0.69022224658966 0.05977775341034 63.546 > 113 116 Cu 0.94022224658966 0.69022224658966 0.05977775341034 63.546 > 113 117 Cu 0.44022224658966 0.19022224658966 0.55977775341034 63.546 > 113 118 Cu 0.94022224658966 0.19022224658966 0.55977775341034 63.546 > 113 119 Cu 0.44022224658966 0.69022224658966 0.55977775341034 63.546 > 113 120 Cu 0.94022224658966 0.69022224658966 0.55977775341034 63.546 > 113 121 Cu 0.30977775341034 0.30977775341034 0.30977775341034 63.546 > 121 122 Cu 0.80977775341034 0.30977775341034 0.30977775341034 63.546 > 121 123 Cu 0.30977775341034 0.80977775341034 0.30977775341034 63.546 > 121 124 Cu 0.80977775341034 0.80977775341034 0.30977775341034 63.546 > 121 125 Cu 0.30977775341034 0.30977775341034 0.80977775341034 63.546 > 121 126 Cu 0.80977775341034 0.30977775341034 0.80977775341034 63.546 > 121 127 Cu 0.30977775341034 0.80977775341034 0.80977775341034 63.546 > 121 128 Cu 0.80977775341034 0.80977775341034 0.80977775341034 63.546 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6597173 0.0000000 0.0000000 0.0000000 9.6597173 0.0000000 0.0000000 0.0000000 9.6597173 -------------------------- Born effective charges -------------------------- 1 Cl -1.2693015 -0.0419117 0.0823820 -0.0823820 -1.2693015 -0.0419117 0.0419117 -0.0823820 -1.2693015 2 Cl -1.2693015 -0.0419117 -0.0823820 -0.0823820 -1.2693015 0.0419117 -0.0419117 0.0823820 -1.2693015 3 Cl -1.2693015 0.0419117 -0.0823820 0.0823820 -1.2693015 -0.0419117 -0.0419117 -0.0823820 -1.2693015 4 Cl -1.2693015 0.0419117 0.0823820 0.0823820 -1.2693015 0.0419117 0.0419117 0.0823820 -1.2693015 5 Cl -1.2693015 -0.0419117 0.0823820 -0.0823820 -1.2693015 -0.0419117 0.0419117 -0.0823820 -1.2693015 6 Cl -1.2693015 -0.0419117 -0.0823820 -0.0823820 -1.2693015 0.0419117 -0.0419117 0.0823820 -1.2693015 7 Cl -1.2693015 0.0419117 -0.0823820 0.0823820 -1.2693015 -0.0419117 -0.0419117 -0.0823820 -1.2693015 8 Cl -1.2693015 0.0419117 0.0823820 0.0823820 -1.2693015 0.0419117 0.0419117 0.0823820 -1.2693015 9 Cu 1.2693015 0.1581504 -0.0471209 0.0471209 1.2693015 0.1581504 -0.1581504 0.0471209 1.2693015 10 Cu 1.2693015 0.1581504 0.0471209 0.0471209 1.2693015 -0.1581504 0.1581504 -0.0471209 1.2693015 11 Cu 1.2693015 -0.1581504 0.0471209 -0.0471209 1.2693015 0.1581504 0.1581504 0.0471209 1.2693015 12 Cu 1.2693015 -0.1581504 -0.0471209 -0.0471209 1.2693015 -0.1581504 -0.1581504 -0.0471209 1.2693015 13 Cu 1.2693015 0.1581504 -0.0471209 0.0471209 1.2693015 0.1581504 -0.1581504 0.0471209 1.2693015 14 Cu 1.2693015 0.1581504 0.0471209 0.0471209 1.2693015 -0.1581504 0.1581504 -0.0471209 1.2693015 15 Cu 1.2693015 -0.1581504 0.0471209 -0.0471209 1.2693015 0.1581504 0.1581504 0.0471209 1.2693015 16 Cu 1.2693015 -0.1581504 -0.0471209 -0.0471209 1.2693015 -0.1581504 -0.1581504 -0.0471209 1.2693015 ---------------------------------------------------------------------------- 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) 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 05:23:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.405287429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.405287429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.405287429999999 Atomic positions (fractional): 1 Cl 0.15787692874644 0.34212307125356 0.65787692874644 35.453 2 Cl 0.34212307125356 0.65787692874644 0.15787692874644 35.453 3 Cl 0.65787692874644 0.15787692874644 0.34212307125356 35.453 4 Cl 0.84212307125356 0.84212307125356 0.84212307125356 35.453 5 Cl 0.84212307125356 0.65787692874644 0.34212307125356 35.453 6 Cl 0.65787692874644 0.34212307125356 0.84212307125356 35.453 7 Cl 0.34212307125356 0.84212307125356 0.65787692874644 35.453 8 Cl 0.15787692874644 0.15787692874644 0.15787692874644 35.453 9 Cu 0.61955550682068 0.88044449317932 0.11955550682068 63.546 10 Cu 0.88044449317932 0.11955550682068 0.61955550682068 63.546 11 Cu 0.11955550682068 0.61955550682068 0.88044449317932 63.546 12 Cu 0.38044449317932 0.38044449317932 0.38044449317932 63.546 13 Cu 0.38044449317932 0.11955550682068 0.88044449317932 63.546 14 Cu 0.11955550682068 0.88044449317932 0.38044449317932 63.546 15 Cu 0.88044449317932 0.38044449317932 0.11955550682068 63.546 16 Cu 0.61955550682068 0.61955550682068 0.61955550682068 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.810574859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.810574859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.810574859999997 Atomic positions (fractional): 1 Cl 0.07893846437322 0.17106153562678 0.32893846437322 35.453 > 1 2 Cl 0.57893846437322 0.17106153562678 0.32893846437322 35.453 > 1 3 Cl 0.07893846437322 0.67106153562678 0.32893846437322 35.453 > 1 4 Cl 0.57893846437322 0.67106153562678 0.32893846437322 35.453 > 1 5 Cl 0.07893846437322 0.17106153562678 0.82893846437322 35.453 > 1 6 Cl 0.57893846437322 0.17106153562678 0.82893846437322 35.453 > 1 7 Cl 0.07893846437322 0.67106153562678 0.82893846437322 35.453 > 1 8 Cl 0.57893846437322 0.67106153562678 0.82893846437322 35.453 > 1 9 Cl 0.17106153562678 0.32893846437322 0.07893846437322 35.453 > 9 10 Cl 0.67106153562678 0.32893846437322 0.07893846437322 35.453 > 9 11 Cl 0.17106153562678 0.82893846437322 0.07893846437322 35.453 > 9 12 Cl 0.67106153562678 0.82893846437322 0.07893846437322 35.453 > 9 13 Cl 0.17106153562678 0.32893846437322 0.57893846437322 35.453 > 9 14 Cl 0.67106153562678 0.32893846437322 0.57893846437322 35.453 > 9 15 Cl 0.17106153562678 0.82893846437322 0.57893846437322 35.453 > 9 16 Cl 0.67106153562678 0.82893846437322 0.57893846437322 35.453 > 9 17 Cl 0.32893846437322 0.07893846437322 0.17106153562678 35.453 > 17 18 Cl 0.82893846437322 0.07893846437322 0.17106153562678 35.453 > 17 19 Cl 0.32893846437322 0.57893846437322 0.17106153562678 35.453 > 17 20 Cl 0.82893846437322 0.57893846437322 0.17106153562678 35.453 > 17 21 Cl 0.32893846437322 0.07893846437322 0.67106153562678 35.453 > 17 22 Cl 0.82893846437322 0.07893846437322 0.67106153562678 35.453 > 17 23 Cl 0.32893846437322 0.57893846437322 0.67106153562678 35.453 > 17 24 Cl 0.82893846437322 0.57893846437322 0.67106153562678 35.453 > 17 25 Cl 0.42106153562678 0.42106153562678 0.42106153562678 35.453 > 25 26 Cl 0.92106153562678 0.42106153562678 0.42106153562678 35.453 > 25 27 Cl 0.42106153562678 0.92106153562678 0.42106153562678 35.453 > 25 28 Cl 0.92106153562678 0.92106153562678 0.42106153562678 35.453 > 25 29 Cl 0.42106153562678 0.42106153562678 0.92106153562678 35.453 > 25 30 Cl 0.92106153562678 0.42106153562678 0.92106153562678 35.453 > 25 31 Cl 0.42106153562678 0.92106153562678 0.92106153562678 35.453 > 25 32 Cl 0.92106153562678 0.92106153562678 0.92106153562678 35.453 > 25 33 Cl 0.42106153562678 0.32893846437322 0.17106153562678 35.453 > 33 34 Cl 0.92106153562678 0.32893846437322 0.17106153562678 35.453 > 33 35 Cl 0.42106153562678 0.82893846437322 0.17106153562678 35.453 > 33 36 Cl 0.92106153562678 0.82893846437322 0.17106153562678 35.453 > 33 37 Cl 0.42106153562678 0.32893846437322 0.67106153562678 35.453 > 33 38 Cl 0.92106153562678 0.32893846437322 0.67106153562678 35.453 > 33 39 Cl 0.42106153562678 0.82893846437322 0.67106153562678 35.453 > 33 40 Cl 0.92106153562678 0.82893846437322 0.67106153562678 35.453 > 33 41 Cl 0.32893846437322 0.17106153562678 0.42106153562678 35.453 > 41 42 Cl 0.82893846437322 0.17106153562678 0.42106153562678 35.453 > 41 43 Cl 0.32893846437322 0.67106153562678 0.42106153562678 35.453 > 41 44 Cl 0.82893846437322 0.67106153562678 0.42106153562678 35.453 > 41 45 Cl 0.32893846437322 0.17106153562678 0.92106153562678 35.453 > 41 46 Cl 0.82893846437322 0.17106153562678 0.92106153562678 35.453 > 41 47 Cl 0.32893846437322 0.67106153562678 0.92106153562678 35.453 > 41 48 Cl 0.82893846437322 0.67106153562678 0.92106153562678 35.453 > 41 49 Cl 0.17106153562678 0.42106153562678 0.32893846437322 35.453 > 49 50 Cl 0.67106153562678 0.42106153562678 0.32893846437322 35.453 > 49 51 Cl 0.17106153562678 0.92106153562678 0.32893846437322 35.453 > 49 52 Cl 0.67106153562678 0.92106153562678 0.32893846437322 35.453 > 49 53 Cl 0.17106153562678 0.42106153562678 0.82893846437322 35.453 > 49 54 Cl 0.67106153562678 0.42106153562678 0.82893846437322 35.453 > 49 55 Cl 0.17106153562678 0.92106153562678 0.82893846437322 35.453 > 49 56 Cl 0.67106153562678 0.92106153562678 0.82893846437322 35.453 > 49 57 Cl 0.07893846437322 0.07893846437322 0.07893846437322 35.453 > 57 58 Cl 0.57893846437322 0.07893846437322 0.07893846437322 35.453 > 57 59 Cl 0.07893846437322 0.57893846437322 0.07893846437322 35.453 > 57 60 Cl 0.57893846437322 0.57893846437322 0.07893846437322 35.453 > 57 61 Cl 0.07893846437322 0.07893846437322 0.57893846437322 35.453 > 57 62 Cl 0.57893846437322 0.07893846437322 0.57893846437322 35.453 > 57 63 Cl 0.07893846437322 0.57893846437322 0.57893846437322 35.453 > 57 64 Cl 0.57893846437322 0.57893846437322 0.57893846437322 35.453 > 57 65 Cu 0.30977775341034 0.44022224658966 0.05977775341034 63.546 > 65 66 Cu 0.80977775341034 0.44022224658966 0.05977775341034 63.546 > 65 67 Cu 0.30977775341034 0.94022224658966 0.05977775341034 63.546 > 65 68 Cu 0.80977775341034 0.94022224658966 0.05977775341034 63.546 > 65 69 Cu 0.30977775341034 0.44022224658966 0.55977775341034 63.546 > 65 70 Cu 0.80977775341034 0.44022224658966 0.55977775341034 63.546 > 65 71 Cu 0.30977775341034 0.94022224658966 0.55977775341034 63.546 > 65 72 Cu 0.80977775341034 0.94022224658966 0.55977775341034 63.546 > 65 73 Cu 0.44022224658966 0.05977775341034 0.30977775341034 63.546 > 73 74 Cu 0.94022224658966 0.05977775341034 0.30977775341034 63.546 > 73 75 Cu 0.44022224658966 0.55977775341034 0.30977775341034 63.546 > 73 76 Cu 0.94022224658966 0.55977775341034 0.30977775341034 63.546 > 73 77 Cu 0.44022224658966 0.05977775341034 0.80977775341034 63.546 > 73 78 Cu 0.94022224658966 0.05977775341034 0.80977775341034 63.546 > 73 79 Cu 0.44022224658966 0.55977775341034 0.80977775341034 63.546 > 73 80 Cu 0.94022224658966 0.55977775341034 0.80977775341034 63.546 > 73 81 Cu 0.05977775341034 0.30977775341034 0.44022224658966 63.546 > 81 82 Cu 0.55977775341034 0.30977775341034 0.44022224658966 63.546 > 81 83 Cu 0.05977775341034 0.80977775341034 0.44022224658966 63.546 > 81 84 Cu 0.55977775341034 0.80977775341034 0.44022224658966 63.546 > 81 85 Cu 0.05977775341034 0.30977775341034 0.94022224658966 63.546 > 81 86 Cu 0.55977775341034 0.30977775341034 0.94022224658966 63.546 > 81 87 Cu 0.05977775341034 0.80977775341034 0.94022224658966 63.546 > 81 88 Cu 0.55977775341034 0.80977775341034 0.94022224658966 63.546 > 81 89 Cu 0.19022224658966 0.19022224658966 0.19022224658966 63.546 > 89 90 Cu 0.69022224658966 0.19022224658966 0.19022224658966 63.546 > 89 91 Cu 0.19022224658966 0.69022224658966 0.19022224658966 63.546 > 89 92 Cu 0.69022224658966 0.69022224658966 0.19022224658966 63.546 > 89 93 Cu 0.19022224658966 0.19022224658966 0.69022224658966 63.546 > 89 94 Cu 0.69022224658966 0.19022224658966 0.69022224658966 63.546 > 89 95 Cu 0.19022224658966 0.69022224658966 0.69022224658966 63.546 > 89 96 Cu 0.69022224658966 0.69022224658966 0.69022224658966 63.546 > 89 97 Cu 0.19022224658966 0.05977775341034 0.44022224658966 63.546 > 97 98 Cu 0.69022224658966 0.05977775341034 0.44022224658966 63.546 > 97 99 Cu 0.19022224658966 0.55977775341034 0.44022224658966 63.546 > 97 100 Cu 0.69022224658966 0.55977775341034 0.44022224658966 63.546 > 97 101 Cu 0.19022224658966 0.05977775341034 0.94022224658966 63.546 > 97 102 Cu 0.69022224658966 0.05977775341034 0.94022224658966 63.546 > 97 103 Cu 0.19022224658966 0.55977775341034 0.94022224658966 63.546 > 97 104 Cu 0.69022224658966 0.55977775341034 0.94022224658966 63.546 > 97 105 Cu 0.05977775341034 0.44022224658966 0.19022224658966 63.546 > 105 106 Cu 0.55977775341034 0.44022224658966 0.19022224658966 63.546 > 105 107 Cu 0.05977775341034 0.94022224658966 0.19022224658966 63.546 > 105 108 Cu 0.55977775341034 0.94022224658966 0.19022224658966 63.546 > 105 109 Cu 0.05977775341034 0.44022224658966 0.69022224658966 63.546 > 105 110 Cu 0.55977775341034 0.44022224658966 0.69022224658966 63.546 > 105 111 Cu 0.05977775341034 0.94022224658966 0.69022224658966 63.546 > 105 112 Cu 0.55977775341034 0.94022224658966 0.69022224658966 63.546 > 105 113 Cu 0.44022224658966 0.19022224658966 0.05977775341034 63.546 > 113 114 Cu 0.94022224658966 0.19022224658966 0.05977775341034 63.546 > 113 115 Cu 0.44022224658966 0.69022224658966 0.05977775341034 63.546 > 113 116 Cu 0.94022224658966 0.69022224658966 0.05977775341034 63.546 > 113 117 Cu 0.44022224658966 0.19022224658966 0.55977775341034 63.546 > 113 118 Cu 0.94022224658966 0.19022224658966 0.55977775341034 63.546 > 113 119 Cu 0.44022224658966 0.69022224658966 0.55977775341034 63.546 > 113 120 Cu 0.94022224658966 0.69022224658966 0.55977775341034 63.546 > 113 121 Cu 0.30977775341034 0.30977775341034 0.30977775341034 63.546 > 121 122 Cu 0.80977775341034 0.30977775341034 0.30977775341034 63.546 > 121 123 Cu 0.30977775341034 0.80977775341034 0.30977775341034 63.546 > 121 124 Cu 0.80977775341034 0.80977775341034 0.30977775341034 63.546 > 121 125 Cu 0.30977775341034 0.30977775341034 0.80977775341034 63.546 > 121 126 Cu 0.80977775341034 0.30977775341034 0.80977775341034 63.546 > 121 127 Cu 0.30977775341034 0.80977775341034 0.80977775341034 63.546 > 121 128 Cu 0.80977775341034 0.80977775341034 0.80977775341034 63.546 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6597173 0.0000000 0.0000000 0.0000000 9.6597173 0.0000000 0.0000000 0.0000000 9.6597173 -------------------------- Born effective charges -------------------------- 1 Cl -1.2693015 -0.0419117 0.0823820 -0.0823820 -1.2693015 -0.0419117 0.0419117 -0.0823820 -1.2693015 2 Cl -1.2693015 -0.0419117 -0.0823820 -0.0823820 -1.2693015 0.0419117 -0.0419117 0.0823820 -1.2693015 3 Cl -1.2693015 0.0419117 -0.0823820 0.0823820 -1.2693015 -0.0419117 -0.0419117 -0.0823820 -1.2693015 4 Cl -1.2693015 0.0419117 0.0823820 0.0823820 -1.2693015 0.0419117 0.0419117 0.0823820 -1.2693015 5 Cl -1.2693015 -0.0419117 0.0823820 -0.0823820 -1.2693015 -0.0419117 0.0419117 -0.0823820 -1.2693015 6 Cl -1.2693015 -0.0419117 -0.0823820 -0.0823820 -1.2693015 0.0419117 -0.0419117 0.0823820 -1.2693015 7 Cl -1.2693015 0.0419117 -0.0823820 0.0823820 -1.2693015 -0.0419117 -0.0419117 -0.0823820 -1.2693015 8 Cl -1.2693015 0.0419117 0.0823820 0.0823820 -1.2693015 0.0419117 0.0419117 0.0823820 -1.2693015 9 Cu 1.2693015 0.1581504 -0.0471209 0.0471209 1.2693015 0.1581504 -0.1581504 0.0471209 1.2693015 10 Cu 1.2693015 0.1581504 0.0471209 0.0471209 1.2693015 -0.1581504 0.1581504 -0.0471209 1.2693015 11 Cu 1.2693015 -0.1581504 0.0471209 -0.0471209 1.2693015 0.1581504 0.1581504 0.0471209 1.2693015 12 Cu 1.2693015 -0.1581504 -0.0471209 -0.0471209 1.2693015 -0.1581504 -0.1581504 -0.0471209 1.2693015 13 Cu 1.2693015 0.1581504 -0.0471209 0.0471209 1.2693015 0.1581504 -0.1581504 0.0471209 1.2693015 14 Cu 1.2693015 0.1581504 0.0471209 0.0471209 1.2693015 -0.1581504 0.1581504 -0.0471209 1.2693015 15 Cu 1.2693015 -0.1581504 0.0471209 -0.0471209 1.2693015 0.1581504 0.1581504 0.0471209 1.2693015 16 Cu 1.2693015 -0.1581504 -0.0471209 -0.0471209 1.2693015 -0.1581504 -0.1581504 -0.0471209 1.2693015 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.65, Number of G-points: 305, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 6.760 ( 0.000 0.000 0.000) 0.000 6.760 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.217 ( 0.000 0.000 0.000) 0.000 8.217 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 20.635 0.000 0.000) 20.635 0.412 ( 20.754 0.000 0.000) 20.754 0.869 ( 42.960 0.000 0.000) 42.960 1.885 ( -1.175 0.000 0.000) 1.175 1.916 ( -3.967 0.000 0.000) 3.967 1.993 ( 2.091 0.000 0.000) 2.091 2.037 ( -3.387 0.000 0.000) 3.387 2.046 ( -2.405 0.000 0.000) 2.405 2.074 ( -0.003 0.000 0.000) 0.003 2.075 ( 0.047 0.000 0.000) 0.047 2.127 ( 3.788 0.000 0.000) 3.788 2.160 ( 0.190 0.000 0.000) 0.190 2.163 ( 0.127 0.000 0.000) 0.127 2.188 ( 2.664 0.000 0.000) 2.664 2.719 ( -2.524 0.000 0.000) 2.524 2.967 ( -5.444 0.000 0.000) 5.444 2.985 ( -3.633 0.000 0.000) 3.633 3.056 ( 3.417 0.000 0.000) 3.417 3.838 ( 2.987 0.000 0.000) 2.987 3.859 ( 5.221 0.000 0.000) 5.221 3.998 ( -9.009 0.000 0.000) 9.009 4.008 ( -8.142 0.000 0.000) 8.142 4.059 ( 2.354 0.000 0.000) 2.354 4.183 ( -0.002 0.000 0.000) 0.002 4.268 ( 4.507 0.000 0.000) 4.507 4.268 ( 4.329 0.000 0.000) 4.329 4.280 ( 0.703 0.000 0.000) 0.703 4.434 ( 4.005 0.000 0.000) 4.005 5.284 ( -6.755 0.000 0.000) 6.755 5.326 ( -3.346 0.000 0.000) 3.346 5.363 ( 0.461 0.000 0.000) 0.461 5.566 ( 0.669 0.000 0.000) 0.669 6.710 ( 0.017 0.000 0.000) 0.017 6.728 ( 1.830 0.000 0.000) 1.830 6.755 ( -0.441 0.000 0.000) 0.441 6.802 ( 4.229 0.000 0.000) 4.229 7.074 ( 0.939 0.000 0.000) 0.939 7.134 ( -2.948 0.000 0.000) 2.948 7.176 ( 1.033 0.000 0.000) 1.033 7.208 ( 4.186 0.000 0.000) 4.186 7.763 ( -3.274 0.000 0.000) 3.274 7.812 ( 1.595 0.000 0.000) 1.595 7.855 ( -0.720 0.000 0.000) 0.720 8.004 ( -5.120 0.000 0.000) 5.120 8.033 ( -2.927 0.000 0.000) 2.927 8.072 ( 1.032 0.000 0.000) 1.032 8.210 ( -0.800 0.000 0.000) 0.800 8.240 ( 1.611 0.000 0.000) 1.611 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 18.914 0.000 0.000) 18.914 0.803 ( 19.144 0.000 0.000) 19.144 1.590 ( 22.200 0.000 0.000) 22.200 1.837 ( -4.778 0.000 0.000) 4.778 1.891 ( 8.274 0.000 0.000) 8.274 1.971 ( -2.224 0.000 0.000) 2.224 1.999 ( -2.086 0.000 0.000) 2.086 2.048 ( 4.275 0.000 0.000) 4.275 2.074 ( -0.093 0.000 0.000) 0.093 2.075 ( -0.014 0.000 0.000) 0.014 2.155 ( -0.973 0.000 0.000) 0.973 2.168 ( 0.699 0.000 0.000) 0.699 2.199 ( 3.404 0.000 0.000) 3.404 2.252 ( 3.828 0.000 0.000) 3.828 2.665 ( -2.485 0.000 0.000) 2.485 2.824 ( -8.732 0.000 0.000) 8.732 2.893 ( -5.496 0.000 0.000) 5.496 3.151 ( 6.205 0.000 0.000) 6.205 3.762 ( -12.818 0.000 0.000) 12.818 3.831 ( -9.145 0.000 0.000) 9.145 3.938 ( 4.388 0.000 0.000) 4.388 3.993 ( 7.128 0.000 0.000) 7.128 4.108 ( 2.235 0.000 0.000) 2.235 4.182 ( -0.060 0.000 0.000) 0.060 4.300 ( 1.330 0.000 0.000) 1.330 4.334 ( 2.373 0.000 0.000) 2.373 4.352 ( 4.691 0.000 0.000) 4.691 4.546 ( 7.345 0.000 0.000) 7.345 5.119 ( -9.806 0.000 0.000) 9.806 5.230 ( -6.365 0.000 0.000) 6.365 5.377 ( 0.987 0.000 0.000) 0.987 5.558 ( -1.578 0.000 0.000) 1.578 6.712 ( 0.222 0.000 0.000) 0.222 6.745 ( -0.554 0.000 0.000) 0.554 6.779 ( 3.236 0.000 0.000) 3.236 6.922 ( 7.924 0.000 0.000) 7.924 7.063 ( -4.004 0.000 0.000) 4.004 7.102 ( 1.929 0.000 0.000) 1.929 7.197 ( 0.819 0.000 0.000) 0.819 7.316 ( 6.538 0.000 0.000) 6.538 7.673 ( -5.945 0.000 0.000) 5.945 7.836 ( -1.116 0.000 0.000) 1.116 7.859 ( 3.213 0.000 0.000) 3.213 7.885 ( -6.854 0.000 0.000) 6.854 7.955 ( -4.786 0.000 0.000) 4.786 8.103 ( 2.095 0.000 0.000) 2.095 8.180 ( -2.392 0.000 0.000) 2.392 8.261 ( 0.319 0.000 0.000) 0.319 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 16.049 0.000 0.000) 16.049 1.154 ( 16.690 0.000 0.000) 16.690 1.612 ( -7.429 0.000 0.000) 7.429 1.685 ( -10.204 0.000 0.000) 10.204 1.962 ( 0.541 0.000 0.000) 0.541 1.972 ( -0.632 0.000 0.000) 0.632 2.044 ( 1.621 0.000 0.000) 1.621 2.070 ( -0.343 0.000 0.000) 0.343 2.076 ( 0.257 0.000 0.000) 0.257 2.128 ( -1.764 0.000 0.000) 1.764 2.190 ( 1.528 0.000 0.000) 1.528 2.230 ( 1.269 0.000 0.000) 1.269 2.341 ( 5.446 0.000 0.000) 5.446 2.458 ( 27.188 0.000 0.000) 27.188 2.643 ( -9.452 0.000 0.000) 9.452 2.656 ( 3.630 0.000 0.000) 3.630 2.780 ( -5.762 0.000 0.000) 5.762 3.293 ( 8.152 0.000 0.000) 8.152 3.456 ( -18.497 0.000 0.000) 18.497 3.648 ( -9.516 0.000 0.000) 9.516 4.030 ( 4.525 0.000 0.000) 4.525 4.112 ( 4.406 0.000 0.000) 4.406 4.132 ( -0.078 0.000 0.000) 0.078 4.179 ( -0.330 0.000 0.000) 0.330 4.329 ( 1.625 0.000 0.000) 1.625 4.362 ( 0.531 0.000 0.000) 0.531 4.477 ( 8.570 0.000 0.000) 8.570 4.712 ( 9.319 0.000 0.000) 9.319 4.909 ( -11.529 0.000 0.000) 11.529 5.082 ( -8.654 0.000 0.000) 8.654 5.404 ( 1.863 0.000 0.000) 1.863 5.511 ( -3.052 0.000 0.000) 3.052 6.719 ( 0.398 0.000 0.000) 0.398 6.735 ( -0.461 0.000 0.000) 0.461 6.847 ( 3.614 0.000 0.000) 3.614 6.986 ( -3.723 0.000 0.000) 3.723 7.087 ( 7.134 0.000 0.000) 7.134 7.164 ( 5.852 0.000 0.000) 5.852 7.199 ( -0.784 0.000 0.000) 0.784 7.453 ( 7.333 0.000 0.000) 7.333 7.532 ( -8.503 0.000 0.000) 8.503 7.744 ( -7.425 0.000 0.000) 7.425 7.816 ( -0.736 0.000 0.000) 0.736 7.865 ( -3.887 0.000 0.000) 3.887 7.935 ( 4.497 0.000 0.000) 4.497 8.117 ( -4.037 0.000 0.000) 4.037 8.152 ( 2.837 0.000 0.000) 2.837 8.250 ( -1.452 0.000 0.000) 1.452 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -12.183 0.000 0.000) 12.183 1.418 ( 12.183 0.000 0.000) 12.183 1.451 ( -13.690 0.000 0.000) 13.690 1.451 ( 13.690 0.000 0.000) 13.690 1.969 ( -0.039 0.000 0.000) 0.039 1.969 ( 0.039 0.000 0.000) 0.039 2.061 ( -0.539 0.000 0.000) 0.539 2.061 ( 0.539 0.000 0.000) 0.539 2.093 ( -1.521 0.000 0.000) 1.521 2.093 ( 1.521 0.000 0.000) 1.521 2.222 ( -1.465 0.000 0.000) 1.465 2.222 ( 1.465 0.000 0.000) 1.465 2.471 ( -7.881 0.000 0.000) 7.881 2.471 ( 7.881 0.000 0.000) 7.881 2.676 ( -4.821 0.000 0.000) 4.821 2.676 ( 4.821 0.000 0.000) 4.821 3.036 ( -24.454 0.000 0.000) 24.454 3.036 ( 24.454 0.000 0.000) 24.454 3.464 ( -9.210 0.000 0.000) 9.210 3.464 ( 9.210 0.000 0.000) 9.210 4.103 ( -2.746 0.000 0.000) 2.746 4.103 ( 2.746 0.000 0.000) 2.746 4.165 ( -1.374 0.000 0.000) 1.374 4.165 ( 1.374 0.000 0.000) 1.374 4.357 ( -0.965 0.000 0.000) 0.965 4.357 ( 0.965 0.000 0.000) 0.965 4.680 ( -11.606 0.000 0.000) 11.606 4.680 ( 11.606 0.000 0.000) 11.606 4.900 ( -9.741 0.000 0.000) 9.741 4.900 ( 9.741 0.000 0.000) 9.741 5.451 ( -2.868 0.000 0.000) 2.868 5.451 ( 2.868 0.000 0.000) 2.868 6.727 ( -0.423 0.000 0.000) 0.423 6.727 ( 0.423 0.000 0.000) 0.423 6.917 ( -3.499 0.000 0.000) 3.499 6.917 ( 3.499 0.000 0.000) 3.499 7.166 ( -2.495 0.000 0.000) 2.495 7.166 ( 2.495 0.000 0.000) 2.495 7.344 ( -10.441 0.000 0.000) 10.441 7.344 ( 10.441 0.000 0.000) 10.441 7.598 ( -7.512 0.000 0.000) 7.512 7.598 ( 7.512 0.000 0.000) 7.512 7.817 ( -1.046 0.000 0.000) 1.046 7.817 ( 1.046 0.000 0.000) 1.046 8.028 ( -4.851 0.000 0.000) 4.851 8.028 ( 4.851 0.000 0.000) 4.851 8.208 ( -2.680 0.000 0.000) 2.680 8.208 ( 2.680 0.000 0.000) 2.680 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 13.066 13.407 0.000) 18.721 0.575 ( 14.070 14.239 0.000) 20.018 1.228 ( 29.621 29.402 0.000) 41.736 1.874 ( -1.107 -1.098 0.000) 1.559 1.895 ( -3.299 -2.165 0.000) 3.946 1.964 ( 0.419 -0.278 0.000) 0.503 2.016 ( -2.647 -2.577 0.000) 3.694 2.046 ( 0.067 -2.474 0.000) 2.475 2.061 ( -0.685 -0.684 0.000) 0.968 2.099 ( -1.393 2.380 0.000) 2.758 2.121 ( 2.632 0.573 0.000) 2.694 2.171 ( 0.517 0.727 0.000) 0.892 2.178 ( 0.965 0.374 0.000) 1.035 2.198 ( 1.455 2.032 0.000) 2.499 2.701 ( -1.633 -1.624 0.000) 2.303 2.968 ( -3.507 -1.404 0.000) 3.777 2.988 ( 0.205 -3.514 0.000) 3.520 3.041 ( 0.445 2.390 0.000) 2.431 3.839 ( 2.651 0.370 0.000) 2.676 3.887 ( 2.318 4.757 0.000) 5.292 3.946 ( -4.856 -6.217 0.000) 7.889 3.957 ( -5.184 -4.558 0.000) 6.903 4.075 ( 0.636 1.392 0.000) 1.531 4.139 ( -2.187 -2.108 0.000) 3.038 4.286 ( 0.823 0.959 0.000) 1.264 4.307 ( 3.399 2.556 0.000) 4.253 4.317 ( 3.155 3.247 0.000) 4.527 4.497 ( 4.942 5.118 0.000) 7.114 5.227 ( -5.556 -5.518 0.000) 7.831 5.331 ( -3.122 0.591 0.000) 3.177 5.333 ( 0.720 -3.109 0.000) 3.191 5.569 ( -0.071 -0.041 0.000) 0.082 6.716 ( 1.022 -0.131 0.000) 1.030 6.729 ( 0.095 1.892 0.000) 1.895 6.782 ( 1.758 0.342 0.000) 1.791 6.822 ( 2.358 3.498 0.000) 4.218 7.060 ( 0.768 -0.062 0.000) 0.771 7.127 ( -1.385 -2.161 0.000) 2.567 7.192 ( -0.853 3.096 0.000) 3.211 7.232 ( 4.077 1.332 0.000) 4.289 7.752 ( -0.382 -4.290 0.000) 4.307 7.778 ( -3.409 1.465 0.000) 3.710 7.859 ( 0.711 -0.288 0.000) 0.767 7.960 ( -4.289 -4.543 0.000) 6.248 8.036 ( -3.344 0.799 0.000) 3.438 8.058 ( 1.631 -2.255 0.000) 2.783 8.221 ( 0.008 0.026 0.000) 0.027 8.240 ( 0.408 0.474 0.000) 0.625 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 16.353 5.086 0.000) 17.126 0.882 ( 16.253 8.033 0.000) 18.130 1.730 ( 5.712 10.153 0.000) 11.649 1.825 ( -4.854 -1.139 0.000) 4.986 1.880 ( 9.620 -0.797 0.000) 9.653 1.956 ( -2.117 -1.819 0.000) 2.791 2.019 ( 6.778 3.471 0.000) 7.616 2.048 ( 0.121 -2.408 0.000) 2.411 2.056 ( -0.099 -1.448 0.000) 1.451 2.087 ( 2.516 3.166 0.000) 4.044 2.146 ( 1.419 0.382 0.000) 1.469 2.194 ( 0.938 1.908 0.000) 2.126 2.208 ( 3.355 1.006 0.000) 3.502 2.248 ( 3.497 0.280 0.000) 3.508 2.669 ( -1.177 0.515 0.000) 1.285 2.845 ( -8.340 1.518 0.000) 8.477 2.924 ( -5.010 2.249 0.000) 5.491 3.126 ( 6.536 -1.666 0.000) 6.745 3.776 ( -11.448 1.002 0.000) 11.492 3.812 ( -8.252 -2.334 0.000) 8.576 3.936 ( 6.172 -3.744 0.000) 7.219 3.968 ( 4.017 2.943 0.000) 4.980 4.103 ( 1.825 -1.094 0.000) 2.127 4.117 ( -0.327 -5.274 0.000) 5.285 4.310 ( 1.547 1.216 0.000) 1.968 4.366 ( 1.718 2.398 0.000) 2.950 4.380 ( 4.136 2.057 0.000) 4.619 4.615 ( 7.163 5.975 0.000) 9.328 5.082 ( -8.989 -3.640 0.000) 9.698 5.245 ( -5.700 1.254 0.000) 5.837 5.353 ( 1.331 -2.489 0.000) 2.822 5.552 ( -1.839 -0.745 0.000) 1.984 6.733 ( 0.294 2.004 0.000) 2.026 6.745 ( 1.358 -0.190 0.000) 1.371 6.799 ( 1.021 2.288 0.000) 2.506 6.922 ( 7.301 0.280 0.000) 7.306 7.068 ( -4.069 0.116 0.000) 4.071 7.101 ( 2.926 0.170 0.000) 2.931 7.192 ( 0.446 0.104 0.000) 0.458 7.329 ( 5.920 0.987 0.000) 6.002 7.683 ( -6.147 1.162 0.000) 6.256 7.750 ( -0.046 -5.812 0.000) 5.813 7.853 ( -6.259 -3.602 0.000) 7.221 7.890 ( 2.542 0.865 0.000) 2.686 7.950 ( -5.297 0.153 0.000) 5.299 8.093 ( 2.073 -1.496 0.000) 2.556 8.195 ( -2.349 1.180 0.000) 2.629 8.250 ( 0.100 -1.041 0.000) 1.046 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 14.926 0.662 0.000) 14.941 1.184 ( 14.208 4.207 0.000) 14.817 1.647 ( -7.306 3.229 0.000) 7.987 1.678 ( -9.538 -0.522 0.000) 9.553 1.947 ( 0.595 -2.008 0.000) 2.095 1.955 ( 0.664 -1.707 0.000) 1.832 2.052 ( 0.191 -1.857 0.000) 1.867 2.053 ( -0.076 -1.557 0.000) 1.559 2.059 ( 0.085 0.524 0.000) 0.531 2.091 ( -1.977 -2.388 0.000) 3.101 2.217 ( 1.368 2.118 0.000) 2.521 2.243 ( 1.210 0.910 0.000) 1.514 2.337 ( 5.764 0.354 0.000) 5.774 2.546 ( 21.394 7.562 0.000) 22.691 2.652 ( -6.838 1.737 0.000) 7.055 2.709 ( 5.327 5.175 0.000) 7.427 2.818 ( -5.642 3.144 0.000) 6.459 3.267 ( 7.059 -1.631 0.000) 7.245 3.507 ( -15.531 4.309 0.000) 16.118 3.640 ( -9.119 -0.794 0.000) 9.154 4.040 ( 3.732 -5.433 0.000) 6.592 4.041 ( 3.093 0.641 0.000) 3.159 4.119 ( 0.476 -4.999 0.000) 5.022 4.131 ( 0.874 -1.319 0.000) 1.582 4.343 ( 1.686 1.418 0.000) 2.203 4.383 ( 0.068 1.768 0.000) 1.769 4.489 ( 7.577 1.132 0.000) 7.661 4.771 ( 8.720 5.329 0.000) 10.219 4.886 ( -10.806 -2.097 0.000) 11.008 5.111 ( -7.814 2.548 0.000) 8.219 5.387 ( 2.187 -1.791 0.000) 2.826 5.501 ( -3.136 -0.982 0.000) 3.287 6.740 ( 0.424 2.066 0.000) 2.110 6.754 ( -0.145 1.613 0.000) 1.619 6.843 ( 3.177 0.156 0.000) 3.181 6.986 ( -4.088 0.109 0.000) 4.089 7.073 ( 6.696 -1.274 0.000) 6.816 7.182 ( 6.335 1.719 0.000) 6.564 7.192 ( -0.774 -0.616 0.000) 0.989 7.457 ( 6.965 0.205 0.000) 6.968 7.540 ( -8.576 0.892 0.000) 8.623 7.727 ( -6.583 -2.384 0.000) 7.001 7.750 ( 0.275 -5.460 0.000) 5.467 7.843 ( -5.064 -1.332 0.000) 5.236 7.957 ( 4.223 1.386 0.000) 4.445 8.133 ( -3.955 1.337 0.000) 4.175 8.140 ( 2.726 -1.412 0.000) 3.070 8.236 ( -1.527 -1.334 0.000) 2.028 ======================= Grid point 13 (9/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -1.584 -1.903 0.000) 2.476 1.377 ( 1.584 -1.903 0.000) 2.476 1.515 ( -0.041 4.549 0.000) 4.549 1.515 ( 0.041 4.549 0.000) 4.549 1.959 ( -0.260 -1.584 0.000) 1.605 1.959 ( 0.260 -1.584 0.000) 1.605 2.056 ( -0.393 -1.893 0.000) 1.934 2.056 ( 0.393 -1.893 0.000) 1.934 2.059 ( -0.825 -1.219 0.000) 1.472 2.059 ( 0.825 -1.219 0.000) 1.472 2.242 ( -0.967 1.511 0.000) 1.794 2.242 ( 0.967 1.511 0.000) 1.794 2.476 ( -8.407 1.134 0.000) 8.483 2.476 ( 8.407 1.134 0.000) 8.483 2.713 ( -4.952 3.237 0.000) 5.917 2.713 ( 4.952 3.237 0.000) 5.917 3.098 ( -21.809 5.960 0.000) 22.609 3.098 ( 21.809 5.960 0.000) 22.609 3.464 ( -8.510 0.143 0.000) 8.511 3.464 ( 8.510 0.143 0.000) 8.511 4.074 ( -0.087 -4.059 0.000) 4.060 4.074 ( 0.087 -4.059 0.000) 4.060 4.133 ( -0.625 -1.803 0.000) 1.908 4.133 ( 0.625 -1.803 0.000) 1.908 4.371 ( -1.168 1.421 0.000) 1.840 4.371 ( 1.168 1.421 0.000) 1.840 4.672 ( -10.685 -0.520 0.000) 10.698 4.672 ( 10.685 -0.520 0.000) 10.698 4.946 ( -8.937 4.043 0.000) 9.809 4.946 ( 8.937 4.043 0.000) 9.809 5.439 ( -3.060 -1.249 0.000) 3.305 5.439 ( 3.060 -1.249 0.000) 3.305 6.748 ( -0.392 2.030 0.000) 2.067 6.748 ( 0.392 2.030 0.000) 2.067 6.911 ( -3.680 -0.238 0.000) 3.688 6.911 ( 3.680 -0.238 0.000) 3.688 7.158 ( -2.736 -0.890 0.000) 2.877 7.158 ( 2.736 -0.890 0.000) 2.877 7.354 ( -10.034 1.170 0.000) 10.102 7.354 ( 10.034 1.170 0.000) 10.102 7.595 ( -7.000 -0.739 0.000) 7.038 7.595 ( 7.000 -0.739 0.000) 7.038 7.771 ( -2.196 -3.794 0.000) 4.384 7.771 ( 2.196 -3.794 0.000) 4.384 8.047 ( -4.716 1.436 0.000) 4.930 8.047 ( 4.716 1.436 0.000) 4.930 8.194 ( -2.653 -1.431 0.000) 3.014 8.194 ( 2.653 -1.431 0.000) 3.014 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 5.765 16.959 0.000) 17.912 0.886 ( 7.931 16.570 0.000) 18.370 1.714 ( 8.750 5.899 0.000) 10.553 1.830 ( -0.737 -4.222 0.000) 4.285 1.945 ( 2.566 16.351 0.000) 16.551 1.947 ( -2.436 -3.404 0.000) 4.186 1.986 ( 0.362 2.382 0.000) 2.410 2.001 ( -0.074 -1.941 0.000) 1.942 2.054 ( -1.527 -0.061 0.000) 1.528 2.106 ( 1.980 2.532 0.000) 3.214 2.166 ( 1.019 -1.247 0.000) 1.610 2.179 ( 1.338 3.575 0.000) 3.818 2.192 ( -0.358 1.773 0.000) 1.809 2.265 ( 1.430 4.432 0.000) 4.657 2.670 ( 0.520 -1.156 0.000) 1.268 2.862 ( 3.228 -8.167 0.000) 8.782 2.906 ( 0.110 -4.526 0.000) 4.527 3.141 ( -0.662 6.798 0.000) 6.830 3.760 ( -0.497 -11.503 0.000) 11.514 3.826 ( -0.898 -8.213 0.000) 8.262 3.897 ( -2.102 3.759 0.000) 4.307 4.003 ( 1.069 6.289 0.000) 6.380 4.102 ( -1.607 1.043 0.000) 1.916 4.124 ( -4.879 0.260 0.000) 4.886 4.312 ( 1.230 1.665 0.000) 2.070 4.354 ( 2.438 2.009 0.000) 3.159 4.382 ( 2.219 3.834 0.000) 4.429 4.614 ( 5.844 6.921 0.000) 9.059 5.084 ( -3.597 -8.847 0.000) 9.550 5.243 ( 1.311 -6.016 0.000) 6.158 5.349 ( -2.755 1.242 0.000) 3.022 5.552 ( -0.742 -1.840 0.000) 1.984 6.722 ( 0.987 0.586 0.000) 1.148 6.773 ( 2.771 -0.707 0.000) 2.860 6.781 ( 0.165 3.259 0.000) 3.263 6.936 ( 1.040 7.822 0.000) 7.891 7.063 ( -0.129 -3.807 0.000) 3.809 7.078 ( -0.355 1.676 0.000) 1.713 7.248 ( 3.960 0.265 0.000) 3.969 7.286 ( -2.725 6.037 0.000) 6.623 7.653 ( -1.505 -5.938 0.000) 6.126 7.819 ( -3.817 1.880 0.000) 4.255 7.847 ( 1.439 -0.793 0.000) 1.643 7.850 ( -3.535 -5.459 0.000) 6.503 7.986 ( 2.522 -4.638 0.000) 5.279 8.059 ( -3.897 1.223 0.000) 4.085 8.199 ( 1.151 -1.729 0.000) 2.077 8.254 ( -0.792 0.326 0.000) 0.856 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 9.585 11.286 0.000) 14.807 1.081 ( 11.197 11.616 0.000) 16.134 1.792 ( -1.030 -3.140 0.000) 3.305 1.795 ( -3.768 -2.072 0.000) 4.300 1.884 ( -2.824 -5.132 0.000) 5.858 1.898 ( -1.427 2.051 0.000) 2.499 1.996 ( -0.065 -3.016 0.000) 3.016 2.040 ( -0.026 0.272 0.000) 0.274 2.044 ( -0.574 -1.504 0.000) 1.610 2.144 ( -1.807 2.526 0.000) 3.106 2.193 ( 1.704 -1.603 0.000) 2.340 2.217 ( 2.634 1.302 0.000) 2.938 2.310 ( 3.278 5.627 0.000) 6.512 2.371 ( 20.312 19.517 0.000) 28.169 2.689 ( 1.806 1.806 0.000) 2.554 2.861 ( -4.655 -0.159 0.000) 4.658 2.907 ( 0.174 -4.772 0.000) 4.775 3.158 ( 3.327 5.631 0.000) 6.541 3.723 ( -3.777 -7.013 0.000) 7.965 3.769 ( -5.731 -2.805 0.000) 6.381 3.893 ( 1.563 -0.451 0.000) 1.627 4.025 ( -2.323 -2.270 0.000) 3.248 4.040 ( 0.457 3.134 0.000) 3.167 4.070 ( -0.819 -2.039 0.000) 2.198 4.345 ( 2.070 2.291 0.000) 3.087 4.416 ( 3.797 1.533 0.000) 4.095 4.418 ( 1.213 3.236 0.000) 3.456 4.744 ( 7.139 6.885 0.000) 9.918 4.982 ( -6.657 -6.459 0.000) 9.275 5.275 ( -4.733 1.874 0.000) 5.090 5.279 ( 2.304 -5.046 0.000) 5.547 5.525 ( -2.162 -2.173 0.000) 3.065 6.750 ( 1.788 0.873 0.000) 1.989 6.785 ( 0.329 3.269 0.000) 3.286 6.835 ( 2.743 0.447 0.000) 2.779 6.965 ( 2.825 4.886 0.000) 5.644 7.047 ( -1.817 -2.304 0.000) 2.934 7.118 ( 4.114 1.857 0.000) 4.514 7.229 ( -2.662 3.809 0.000) 4.647 7.337 ( 5.069 -0.606 0.000) 5.105 7.631 ( -0.562 -6.264 0.000) 6.289 7.719 ( -6.311 1.868 0.000) 6.582 7.754 ( -5.904 -5.436 0.000) 8.026 7.896 ( 3.448 -0.059 0.000) 3.448 7.961 ( -6.012 0.526 0.000) 6.035 8.038 ( 2.742 -3.860 0.000) 4.735 8.205 ( -1.004 -0.748 0.000) 1.252 8.230 ( -1.373 -0.463 0.000) 1.449 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 10.079 5.123 0.000) 11.306 1.292 ( 9.439 6.453 0.000) 11.434 1.679 ( -6.795 1.017 0.000) 6.871 1.718 ( -5.376 3.396 0.000) 6.358 1.862 ( 0.099 -6.439 0.000) 6.440 1.890 ( -0.373 -5.074 0.000) 5.088 2.006 ( 0.967 -3.116 0.000) 3.262 2.026 ( -0.765 -1.961 0.000) 2.105 2.042 ( 0.116 0.784 0.000) 0.793 2.099 ( -2.399 1.721 0.000) 2.952 2.228 ( 1.727 -1.311 0.000) 2.169 2.254 ( 0.972 0.023 0.000) 0.973 2.398 ( 5.800 6.005 0.000) 8.348 2.670 ( 2.262 4.451 0.000) 4.993 2.706 ( -2.473 3.302 0.000) 4.125 2.864 ( -3.886 0.529 0.000) 3.922 2.892 ( 17.132 13.270 0.000) 21.671 3.266 ( 6.562 2.210 0.000) 6.924 3.595 ( -11.475 4.051 0.000) 12.169 3.614 ( -7.001 -2.064 0.000) 7.299 3.933 ( 1.888 -4.937 0.000) 5.286 3.978 ( -1.417 -6.045 0.000) 6.209 4.077 ( 1.120 -4.185 0.000) 4.333 4.077 ( 1.675 -0.149 0.000) 1.682 4.385 ( 1.792 2.795 0.000) 3.320 4.428 ( -0.180 3.050 0.000) 3.056 4.512 ( 6.309 0.962 0.000) 6.382 4.831 ( -8.560 -3.584 0.000) 9.280 4.888 ( 7.545 6.165 0.000) 9.743 5.167 ( -6.253 3.030 0.000) 6.948 5.332 ( 3.135 -3.831 0.000) 4.950 5.470 ( -3.367 -2.375 0.000) 4.121 6.784 ( 1.344 1.501 0.000) 2.015 6.792 ( 0.342 3.163 0.000) 3.181 6.873 ( 1.800 2.369 0.000) 2.975 6.992 ( -3.532 0.160 0.000) 3.536 7.053 ( 5.130 -0.095 0.000) 5.131 7.186 ( -1.982 0.649 0.000) 2.086 7.228 ( 7.194 3.117 0.000) 7.840 7.442 ( 5.477 -2.386 0.000) 5.974 7.573 ( -8.599 2.597 0.000) 8.983 7.639 ( -5.129 -6.099 0.000) 7.969 7.640 ( 1.370 -5.327 0.000) 5.500 7.832 ( -6.903 -0.288 0.000) 6.909 7.976 ( 4.663 0.581 0.000) 4.699 8.094 ( 3.033 -3.097 0.000) 4.335 8.155 ( -3.724 0.675 0.000) 3.785 8.202 ( -1.899 -1.985 0.000) 2.747 ======================= Grid point 22 (13/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -4.128 1.205 0.000) 4.301 1.367 ( 4.128 1.205 0.000) 4.301 1.617 ( -2.875 5.823 0.000) 6.494 1.617 ( 2.875 5.823 0.000) 6.494 1.875 ( -0.953 -6.735 0.000) 6.802 1.875 ( 0.953 -6.735 0.000) 6.802 2.019 ( -0.171 -1.960 0.000) 1.967 2.019 ( 0.171 -1.960 0.000) 1.967 2.057 ( -1.703 0.994 0.000) 1.972 2.057 ( 1.703 0.994 0.000) 1.972 2.254 ( -0.833 -0.647 0.000) 1.055 2.254 ( 0.833 -0.647 0.000) 1.055 2.535 ( -8.045 4.968 0.000) 9.455 2.535 ( 8.045 4.968 0.000) 9.455 2.777 ( -4.575 2.815 0.000) 5.372 2.777 ( 4.575 2.815 0.000) 5.372 3.245 ( -14.618 8.301 0.000) 16.811 3.245 ( 14.618 8.301 0.000) 16.811 3.477 ( -5.135 1.471 0.000) 5.342 3.477 ( 5.135 1.471 0.000) 5.342 3.959 ( -0.899 -6.645 0.000) 6.706 3.959 ( 0.899 -6.645 0.000) 6.706 4.093 ( -0.139 -3.096 0.000) 3.099 4.093 ( 0.139 -3.096 0.000) 3.099 4.414 ( -1.154 3.007 0.000) 3.221 4.414 ( 1.154 3.007 0.000) 3.221 4.661 ( -8.564 -0.871 0.000) 8.608 4.661 ( 8.564 -0.871 0.000) 8.608 5.034 ( -7.259 4.656 0.000) 8.624 5.034 ( 7.259 4.656 0.000) 8.624 5.399 ( -3.657 -2.854 0.000) 4.639 5.399 ( 3.657 -2.854 0.000) 4.639 6.796 ( -0.067 2.705 0.000) 2.706 6.796 ( 0.067 2.705 0.000) 2.706 6.923 ( -3.266 1.444 0.000) 3.571 6.923 ( 3.266 1.444 0.000) 3.571 7.137 ( -3.348 -0.766 0.000) 3.434 7.137 ( 3.348 -0.766 0.000) 3.434 7.394 ( -9.332 2.973 0.000) 9.794 7.394 ( 9.332 2.973 0.000) 9.794 7.542 ( -4.776 -5.113 0.000) 6.997 7.542 ( 4.776 -5.113 0.000) 6.997 7.708 ( -5.290 -2.238 0.000) 5.744 7.708 ( 5.290 -2.238 0.000) 5.744 8.070 ( -4.768 0.840 0.000) 4.842 8.070 ( 4.768 0.840 0.000) 4.842 8.154 ( -2.899 -2.531 0.000) 3.848 8.154 ( 2.899 -2.531 0.000) 3.848 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.136 15.339 0.000) 15.656 1.200 ( 4.467 15.255 0.000) 15.896 1.637 ( 2.236 -7.857 0.000) 8.169 1.692 ( 0.623 -9.481 0.000) 9.502 1.913 ( -3.754 -0.186 0.000) 3.759 1.966 ( -1.755 -1.869 0.000) 2.564 2.008 ( -3.265 1.059 0.000) 3.433 2.048 ( -1.935 -0.827 0.000) 2.104 2.063 ( -0.606 1.088 0.000) 1.245 2.134 ( 0.618 -1.932 0.000) 2.028 2.205 ( 1.262 1.614 0.000) 2.049 2.221 ( -0.930 1.292 0.000) 1.592 2.371 ( 2.901 6.428 0.000) 7.053 2.541 ( 7.844 23.039 0.000) 24.338 2.689 ( 4.143 -8.773 0.000) 9.702 2.689 ( 3.553 6.068 0.000) 7.031 2.807 ( 2.142 -5.185 0.000) 5.610 3.293 ( 0.121 8.563 0.000) 8.564 3.481 ( 2.361 -17.092 0.000) 17.254 3.653 ( 0.433 -9.320 0.000) 9.331 3.983 ( -3.747 4.597 0.000) 5.930 4.101 ( -1.273 3.320 0.000) 3.556 4.105 ( -3.095 -0.971 0.000) 3.244 4.137 ( -3.850 0.700 0.000) 3.914 4.348 ( 1.690 1.800 0.000) 2.469 4.380 ( 1.997 0.552 0.000) 2.072 4.491 ( 1.162 7.742 0.000) 7.829 4.765 ( 4.912 8.386 0.000) 9.719 4.891 ( -1.886 -10.693 0.000) 10.858 5.104 ( 2.165 -8.092 0.000) 8.376 5.382 ( -2.222 2.190 0.000) 3.120 5.500 ( -1.103 -3.286 0.000) 3.466 6.735 ( 1.588 0.695 0.000) 1.733 6.760 ( 2.472 -0.643 0.000) 2.554 6.849 ( 0.202 3.647 0.000) 3.653 6.989 ( 0.208 -3.670 0.000) 3.676 7.110 ( 2.040 8.160 0.000) 8.411 7.124 ( -2.058 3.934 0.000) 4.440 7.241 ( 2.870 -0.685 0.000) 2.951 7.416 ( -3.493 7.136 0.000) 7.945 7.517 ( -1.209 -8.108 0.000) 8.198 7.707 ( -3.673 -7.398 0.000) 8.260 7.834 ( 2.006 -0.351 0.000) 2.037 7.896 ( 2.756 -4.043 0.000) 4.893 7.898 ( -3.698 4.408 0.000) 5.754 8.059 ( -4.487 -1.955 0.000) 4.894 8.179 ( 1.259 0.450 0.000) 1.337 8.245 ( -0.585 -1.220 0.000) 1.352 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 4.606 12.810 0.000) 13.613 1.312 ( 6.508 11.685 0.000) 13.375 1.680 ( 1.772 -7.971 0.000) 8.165 1.704 ( 0.487 -7.674 0.000) 7.690 1.824 ( -5.142 -0.059 0.000) 5.142 1.928 ( -1.238 -3.816 0.000) 4.012 1.932 ( -4.293 1.727 0.000) 4.627 2.009 ( -1.727 -1.916 0.000) 2.579 2.062 ( 0.376 1.796 0.000) 1.835 2.153 ( 1.326 -2.374 0.000) 2.720 2.190 ( -2.039 2.157 0.000) 2.968 2.231 ( 1.026 0.179 0.000) 1.042 2.445 ( 4.525 7.901 0.000) 9.105 2.679 ( 4.548 5.899 0.000) 7.449 2.775 ( 3.899 -8.009 0.000) 8.908 2.786 ( 2.030 3.991 0.000) 4.478 2.891 ( 10.867 11.862 0.000) 16.088 3.306 ( 1.514 8.778 0.000) 8.908 3.533 ( 2.422 -12.482 0.000) 12.715 3.657 ( -0.349 -7.974 0.000) 7.982 3.914 ( -2.982 2.333 0.000) 3.786 4.023 ( -6.157 1.759 0.000) 6.404 4.026 ( -4.124 -2.504 0.000) 4.825 4.084 ( -1.725 0.571 0.000) 1.817 4.391 ( 2.673 2.218 0.000) 3.473 4.435 ( 3.504 0.253 0.000) 3.513 4.511 ( 0.626 6.525 0.000) 6.555 4.835 ( -3.809 -8.411 0.000) 9.233 4.880 ( 6.448 7.090 0.000) 9.583 5.161 ( 3.600 -6.808 0.000) 7.701 5.321 ( -3.898 2.934 0.000) 4.879 5.466 ( -2.441 -3.723 0.000) 4.452 6.775 ( 2.339 1.479 0.000) 2.768 6.825 ( 3.848 -1.040 0.000) 3.986 6.855 ( 0.295 3.678 0.000) 3.690 6.991 ( -0.198 -3.222 0.000) 3.228 7.086 ( -0.880 6.261 0.000) 6.322 7.185 ( 4.954 4.948 0.000) 7.002 7.301 ( 3.232 -2.531 0.000) 4.105 7.331 ( -4.882 6.333 0.000) 7.997 7.503 ( 0.343 -6.945 0.000) 6.954 7.613 ( -5.576 -7.390 0.000) 9.257 7.795 ( -6.736 4.321 0.000) 8.002 7.894 ( 4.003 0.098 0.000) 4.004 7.951 ( -6.562 -1.993 0.000) 6.858 7.959 ( 3.557 -3.688 0.000) 5.124 8.188 ( -0.497 -0.248 0.000) 0.555 8.222 ( -1.877 -0.795 0.000) 2.039 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 4.880 8.711 0.000) 9.985 1.424 ( 3.841 6.948 0.000) 7.939 1.701 ( 0.484 -6.975 0.000) 6.992 1.712 ( 0.620 -5.173 0.000) 5.210 1.735 ( -3.203 1.342 0.000) 3.473 1.844 ( -4.747 2.605 0.000) 5.415 1.929 ( 1.191 -4.706 0.000) 4.854 1.983 ( -1.054 -2.761 0.000) 2.955 2.074 ( 0.804 2.331 0.000) 2.465 2.143 ( -2.606 2.716 0.000) 3.764 2.185 ( 1.873 -2.783 0.000) 3.355 2.239 ( -0.309 -1.545 0.000) 1.575 2.542 ( 5.384 8.172 0.000) 9.786 2.739 ( -0.426 2.777 0.000) 2.810 2.761 ( -0.496 1.935 0.000) 1.998 2.821 ( 0.633 -4.643 0.000) 4.686 3.169 ( 14.751 13.978 0.000) 20.322 3.358 ( 3.677 6.764 0.000) 7.699 3.549 ( -1.182 -4.918 0.000) 5.058 3.620 ( -4.074 -2.798 0.000) 4.942 3.868 ( -1.807 -1.346 0.000) 2.253 3.906 ( -4.908 0.157 0.000) 4.910 3.978 ( -0.284 -5.463 0.000) 5.470 4.047 ( -2.142 -3.090 0.000) 3.760 4.444 ( 2.517 3.004 0.000) 3.919 4.511 ( -0.640 5.433 0.000) 5.471 4.519 ( 5.155 -0.429 0.000) 5.173 4.744 ( -5.423 -5.327 0.000) 7.602 5.007 ( 6.397 6.014 0.000) 8.780 5.233 ( -5.043 3.859 0.000) 6.350 5.240 ( 4.331 -5.496 0.000) 6.998 5.406 ( -3.670 -4.106 0.000) 5.507 6.821 ( 2.200 2.265 0.000) 3.158 6.859 ( 0.066 3.539 0.000) 3.539 6.893 ( 2.893 -0.581 0.000) 2.951 6.976 ( -1.338 -1.865 0.000) 2.295 7.097 ( 2.092 4.675 0.000) 5.122 7.238 ( -4.448 4.701 0.000) 6.472 7.303 ( 6.961 2.982 0.000) 7.573 7.362 ( 3.093 -3.788 0.000) 4.890 7.502 ( -5.413 -7.467 0.000) 9.223 7.547 ( 4.295 -4.717 0.000) 6.380 7.644 ( -8.540 4.425 0.000) 9.618 7.809 ( -7.690 -2.431 0.000) 8.065 7.983 ( 4.932 0.266 0.000) 4.939 8.033 ( 3.887 -2.820 0.000) 4.802 8.156 ( -2.873 -0.333 0.000) 2.892 8.172 ( -3.032 -0.926 0.000) 3.170 ======================= Grid point 31 (17/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -2.948 5.083 0.000) 5.876 1.429 ( 2.948 5.083 0.000) 5.876 1.706 ( -0.331 -4.385 0.000) 4.397 1.706 ( 0.331 -4.385 0.000) 4.397 1.754 ( -3.904 2.353 0.000) 4.558 1.754 ( 3.904 2.353 0.000) 4.558 1.959 ( -1.523 -4.095 0.000) 4.369 1.959 ( 1.523 -4.095 0.000) 4.369 2.098 ( -1.807 2.885 0.000) 3.404 2.098 ( 1.807 2.885 0.000) 3.404 2.220 ( -1.561 -2.636 0.000) 3.064 2.220 ( 1.561 -2.636 0.000) 3.064 2.651 ( -5.562 6.230 0.000) 8.352 2.651 ( 5.562 6.230 0.000) 8.352 2.804 ( -2.092 -0.443 0.000) 2.139 2.804 ( 2.092 -0.443 0.000) 2.139 3.395 ( -4.724 6.659 0.000) 8.164 3.395 ( 4.724 6.659 0.000) 8.164 3.520 ( -1.777 1.982 0.000) 2.662 3.520 ( 1.777 1.982 0.000) 2.662 3.853 ( -0.635 -2.924 0.000) 2.992 3.853 ( 0.635 -2.924 0.000) 2.992 4.003 ( -2.196 -5.928 0.000) 6.321 4.003 ( 2.196 -5.928 0.000) 6.321 4.486 ( -1.799 4.228 0.000) 4.594 4.486 ( 1.799 4.228 0.000) 4.594 4.630 ( -6.026 -2.370 0.000) 6.475 4.630 ( 6.026 -2.370 0.000) 6.475 5.126 ( -5.836 4.917 0.000) 7.631 5.126 ( 5.836 4.917 0.000) 7.631 5.326 ( -4.378 -4.594 0.000) 6.346 5.326 ( 4.378 -4.594 0.000) 6.346 6.852 ( -0.902 3.022 0.000) 3.153 6.852 ( 0.902 3.022 0.000) 3.153 6.941 ( -2.154 -0.363 0.000) 2.184 6.941 ( 2.154 -0.363 0.000) 2.184 7.158 ( -3.776 3.514 0.000) 5.158 7.158 ( 3.776 3.514 0.000) 5.158 7.410 ( -4.043 -7.308 0.000) 8.352 7.410 ( 4.043 -7.308 0.000) 8.352 7.473 ( -8.468 4.720 0.000) 9.695 7.473 ( 8.468 4.720 0.000) 9.695 7.662 ( -7.068 -3.178 0.000) 7.750 7.662 ( 7.068 -3.178 0.000) 7.750 8.079 ( -4.682 0.164 0.000) 4.685 8.079 ( 4.682 0.164 0.000) 4.685 8.107 ( -3.649 -1.899 0.000) 4.114 8.107 ( 3.649 -1.899 0.000) 4.114 ======================= Grid point 38 (18/45) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 2.232 -11.997 0.000) 12.203 1.442 ( 2.232 11.997 0.000) 12.203 1.474 ( 2.216 -12.726 0.000) 12.918 1.474 ( 2.216 12.726 0.000) 12.918 1.929 ( -3.533 -1.624 0.000) 3.889 1.929 ( -3.533 1.624 0.000) 3.889 2.028 ( -2.840 -1.035 0.000) 3.023 2.028 ( -2.840 1.035 0.000) 3.023 2.095 ( 0.240 -1.962 0.000) 1.977 2.095 ( 0.240 1.962 0.000) 1.977 2.227 ( 0.234 -0.579 0.000) 0.625 2.227 ( 0.234 0.579 0.000) 0.625 2.516 ( 4.124 -8.349 0.000) 9.312 2.516 ( 4.124 8.349 0.000) 9.312 2.705 ( 2.534 -4.578 0.000) 5.233 2.705 ( 2.534 4.578 0.000) 5.233 3.091 ( 5.505 -22.771 0.000) 23.427 3.091 ( 5.505 22.771 0.000) 23.427 3.469 ( 0.551 -9.355 0.000) 9.371 3.469 ( 0.551 9.355 0.000) 9.371 4.063 ( -3.853 -3.272 0.000) 5.054 4.063 ( -3.853 3.272 0.000) 5.054 4.138 ( -2.660 -0.768 0.000) 2.768 4.138 ( -2.660 0.768 0.000) 2.768 4.376 ( 1.872 -0.920 0.000) 2.086 4.376 ( 1.872 0.920 0.000) 2.086 4.678 ( -0.288 -10.778 0.000) 10.782 4.678 ( -0.288 10.778 0.000) 10.782 4.936 ( 3.418 -8.913 0.000) 9.546 4.936 ( 3.418 8.913 0.000) 9.546 5.435 ( -1.611 -3.191 0.000) 3.574 5.435 ( -1.611 3.191 0.000) 3.574 6.748 ( 2.088 -0.605 0.000) 2.174 6.748 ( 2.088 0.605 0.000) 2.174 6.920 ( 0.255 -3.525 0.000) 3.535 6.920 ( 0.255 3.525 0.000) 3.535 7.174 ( 0.777 -2.365 0.000) 2.489 7.174 ( 0.777 2.365 0.000) 2.489 7.339 ( -0.180 -9.725 0.000) 9.727 7.339 ( -0.180 9.725 0.000) 9.727 7.560 ( -3.685 -7.516 0.000) 8.371 7.560 ( -3.685 7.516 0.000) 8.371 7.842 ( 2.506 -1.442 0.000) 2.891 7.842 ( 2.506 1.442 0.000) 2.891 7.989 ( -3.870 -4.569 0.000) 5.987 7.989 ( -3.870 4.569 0.000) 5.987 8.210 ( 0.042 -2.091 0.000) 2.092 8.210 ( 0.042 2.091 0.000) 2.092 ======================= Grid point 40 (19/45) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 2.344 -11.245 0.000) 11.486 1.490 ( 2.344 11.245 0.000) 11.486 1.527 ( 2.802 -10.176 0.000) 10.555 1.527 ( 2.802 10.176 0.000) 10.555 1.857 ( -3.172 -3.053 0.000) 4.403 1.857 ( -3.172 3.053 0.000) 4.403 1.970 ( -2.879 -2.064 0.000) 3.543 1.970 ( -2.879 2.064 0.000) 3.543 2.105 ( 0.825 -2.417 0.000) 2.554 2.105 ( 0.825 2.417 0.000) 2.554 2.223 ( -0.756 -1.080 0.000) 1.318 2.223 ( -0.756 1.080 0.000) 1.318 2.609 ( 5.015 -8.695 0.000) 10.037 2.609 ( 5.015 8.695 0.000) 10.037 2.753 ( 1.925 -3.236 0.000) 3.765 2.753 ( 1.925 3.236 0.000) 3.765 3.238 ( 8.926 -17.581 0.000) 19.717 3.238 ( 8.926 17.581 0.000) 19.717 3.485 ( 0.995 -9.250 0.000) 9.304 3.485 ( 0.995 9.250 0.000) 9.304 3.971 ( -5.062 -3.086 0.000) 5.928 3.971 ( -5.062 3.086 0.000) 5.928 4.066 ( -4.605 -2.079 0.000) 5.053 4.066 ( -4.605 2.079 0.000) 5.053 4.426 ( 3.141 -1.164 0.000) 3.350 4.426 ( 3.141 1.164 0.000) 3.350 4.664 ( -1.172 -8.756 0.000) 8.834 4.664 ( -1.172 8.756 0.000) 8.834 5.021 ( 5.073 -7.348 0.000) 8.929 5.021 ( 5.073 7.348 0.000) 8.929 5.389 ( -3.056 -3.911 0.000) 4.964 5.389 ( -3.056 3.911 0.000) 4.964 6.802 ( 3.245 -1.274 0.000) 3.486 6.802 ( 3.245 1.274 0.000) 3.486 6.925 ( 0.239 -3.488 0.000) 3.496 6.925 ( 0.239 3.488 0.000) 3.496 7.191 ( 0.845 -4.476 0.000) 4.555 7.191 ( 0.845 4.476 0.000) 4.555 7.357 ( 2.453 -7.700 0.000) 8.081 7.357 ( 2.453 7.700 0.000) 8.081 7.467 ( -5.528 -7.411 0.000) 9.246 7.467 ( -5.528 7.411 0.000) 9.246 7.884 ( -6.692 -4.433 0.000) 8.027 7.884 ( -6.692 4.433 0.000) 8.027 7.908 ( 4.044 -1.530 0.000) 4.324 7.908 ( 4.044 1.530 0.000) 4.324 8.200 ( -1.269 -1.206 0.000) 1.751 8.200 ( -1.269 1.206 0.000) 1.751 ======================= Grid point 42 (20/45) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 1.677 -9.602 0.000) 9.747 1.529 ( 1.677 9.602 0.000) 9.747 1.564 ( 0.684 -7.534 0.000) 7.565 1.564 ( 0.684 7.534 0.000) 7.565 1.827 ( 0.394 -5.464 0.000) 5.478 1.827 ( 0.394 5.464 0.000) 5.478 1.916 ( -2.685 -3.927 0.000) 4.757 1.916 ( -2.685 3.927 0.000) 4.757 2.127 ( 1.445 -2.976 0.000) 3.308 2.127 ( 1.445 2.976 0.000) 3.308 2.197 ( -1.752 -2.619 0.000) 3.151 2.197 ( -1.752 2.619 0.000) 3.151 2.699 ( 3.938 -7.496 0.000) 8.468 2.699 ( 3.938 7.496 0.000) 8.468 2.774 ( 0.170 -0.642 0.000) 0.664 2.774 ( 0.170 0.642 0.000) 0.664 3.407 ( 7.481 -9.871 0.000) 12.386 3.407 ( 7.481 9.871 0.000) 12.386 3.505 ( 0.872 -7.599 0.000) 7.649 3.505 ( 0.872 7.599 0.000) 7.649 3.887 ( -2.839 -3.218 0.000) 4.291 3.887 ( -2.839 3.218 0.000) 4.291 3.967 ( -5.207 -4.573 0.000) 6.930 3.967 ( -5.207 4.573 0.000) 6.930 4.494 ( 3.798 -2.029 0.000) 4.306 4.494 ( 3.798 2.029 0.000) 4.306 4.629 ( -2.509 -6.280 0.000) 6.763 4.629 ( -2.509 6.280 0.000) 6.763 5.125 ( 5.385 -6.093 0.000) 8.132 5.125 ( 5.385 6.093 0.000) 8.132 5.317 ( -4.199 -4.661 0.000) 6.274 5.317 ( -4.199 4.661 0.000) 6.274 6.865 ( 2.911 -2.035 0.000) 3.552 6.865 ( 2.911 2.035 0.000) 3.552 6.925 ( -0.303 -3.146 0.000) 3.160 6.925 ( -0.303 3.146 0.000) 3.160 7.213 ( 1.714 -6.680 0.000) 6.897 7.213 ( 1.714 6.680 0.000) 6.897 7.357 ( -5.387 -7.120 0.000) 8.928 7.357 ( -5.387 7.120 0.000) 8.928 7.439 ( 5.877 -6.204 0.000) 8.546 7.439 ( 5.877 6.204 0.000) 8.546 7.736 ( -8.169 -4.686 0.000) 9.417 7.736 ( -8.169 4.686 0.000) 9.417 7.994 ( 4.678 -1.100 0.000) 4.805 7.994 ( 4.678 1.100 0.000) 4.805 8.158 ( -3.055 -0.544 0.000) 3.104 8.158 ( -3.055 0.544 0.000) 3.104 ======================= Grid point 44 (21/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -1.122 -7.681 0.000) 7.762 1.557 ( 1.122 -7.681 0.000) 7.762 1.557 ( -1.122 7.681 0.000) 7.762 1.557 ( 1.122 7.681 0.000) 7.762 1.863 ( -2.669 -5.662 0.000) 6.260 1.863 ( 2.669 -5.662 0.000) 6.260 1.863 ( -2.669 5.662 0.000) 6.260 1.863 ( 2.669 5.662 0.000) 6.260 2.160 ( -1.906 -3.297 0.000) 3.808 2.160 ( 1.906 -3.297 0.000) 3.808 2.160 ( -1.906 3.297 0.000) 3.808 2.160 ( 1.906 3.297 0.000) 3.808 2.757 ( -1.933 -4.207 0.000) 4.630 2.757 ( 1.933 -4.207 0.000) 4.630 2.757 ( -1.933 4.207 0.000) 4.630 2.757 ( 1.933 4.207 0.000) 4.630 3.501 ( -1.977 -3.954 0.000) 4.420 3.501 ( 1.977 -3.954 0.000) 4.420 3.501 ( -1.977 3.954 0.000) 4.420 3.501 ( 1.977 3.954 0.000) 4.420 3.883 ( -2.584 -5.308 0.000) 5.904 3.883 ( 2.584 -5.308 0.000) 5.904 3.883 ( -2.584 5.308 0.000) 5.904 3.883 ( 2.584 5.308 0.000) 5.904 4.568 ( -3.594 -3.881 0.000) 5.289 4.568 ( 3.594 -3.881 0.000) 5.289 4.568 ( -3.594 3.881 0.000) 5.289 4.568 ( 3.594 3.881 0.000) 5.289 5.227 ( -4.999 -5.309 0.000) 7.292 5.227 ( 4.999 -5.309 0.000) 7.292 5.227 ( -4.999 5.309 0.000) 7.292 5.227 ( 4.999 5.309 0.000) 7.292 6.909 ( -1.525 -2.540 0.000) 2.962 6.909 ( 1.525 -2.540 0.000) 2.962 6.909 ( -1.525 2.540 0.000) 2.962 6.909 ( 1.525 2.540 0.000) 2.962 7.266 ( -3.783 -6.972 0.000) 7.932 7.266 ( 3.783 -6.972 0.000) 7.932 7.266 ( -3.783 6.972 0.000) 7.932 7.266 ( 3.783 6.972 0.000) 7.932 7.577 ( -7.909 -5.306 0.000) 9.524 7.577 ( 7.909 -5.306 0.000) 9.524 7.577 ( -7.909 5.306 0.000) 9.524 7.577 ( 7.909 5.306 0.000) 9.524 8.084 ( -4.351 -0.569 0.000) 4.388 8.084 ( -4.351 0.569 0.000) 4.388 8.084 ( 4.351 -0.569 0.000) 4.388 8.084 ( 4.351 0.569 0.000) 4.388 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 10.762 10.762 10.762) 18.640 0.673 ( 10.762 10.762 10.762) 18.640 1.489 ( 22.935 22.935 22.935) 39.724 1.867 ( -0.875 -0.875 -0.875) 1.516 1.903 ( -1.658 -1.658 -1.658) 2.871 1.903 ( -1.658 -1.658 -1.658) 2.871 2.022 ( -1.458 -1.458 -1.458) 2.525 2.022 ( -1.458 -1.458 -1.458) 2.525 2.093 ( -0.045 -0.045 -0.045) 0.078 2.093 ( -0.045 -0.045 -0.045) 0.078 2.107 ( 1.290 1.290 1.290) 2.235 2.184 ( 0.602 0.602 0.602) 1.043 2.184 ( 0.602 0.602 0.602) 1.043 2.206 ( 1.408 1.408 1.408) 2.439 2.695 ( -0.660 -0.660 -0.660) 1.143 2.953 ( -1.969 -1.969 -1.969) 3.410 2.953 ( -1.969 -1.969 -1.969) 3.410 3.083 ( 2.324 2.324 2.324) 4.025 3.852 ( -0.711 -0.711 -0.711) 1.231 3.852 ( -0.711 -0.711 -0.711) 1.231 3.949 ( -0.967 -0.967 -0.967) 1.674 3.949 ( -0.967 -0.967 -0.967) 1.674 4.071 ( -0.027 -0.027 -0.027) 0.047 4.098 ( -2.148 -2.148 -2.148) 3.721 4.297 ( 0.949 0.949 0.949) 1.644 4.345 ( 2.374 2.374 2.374) 4.112 4.345 ( 2.374 2.374 2.374) 4.112 4.541 ( 4.406 4.406 4.406) 7.631 5.192 ( -4.166 -4.166 -4.166) 7.216 5.316 ( -1.276 -1.276 -1.276) 2.210 5.316 ( -1.276 -1.276 -1.276) 2.210 5.568 ( -0.370 -0.370 -0.370) 0.641 6.726 ( 0.622 0.622 0.622) 1.078 6.726 ( 0.622 0.622 0.622) 1.078 6.824 ( 1.963 1.963 1.963) 3.401 6.824 ( 1.963 1.963 1.963) 3.401 7.058 ( 0.434 0.434 0.434) 0.751 7.158 ( -0.135 -0.135 -0.135) 0.234 7.158 ( -0.135 -0.135 -0.135) 0.234 7.253 ( 1.851 1.851 1.851) 3.207 7.749 ( -1.569 -1.569 -1.569) 2.717 7.749 ( -1.569 -1.569 -1.569) 2.717 7.855 ( 0.068 0.068 0.068) 0.117 7.957 ( -2.997 -2.997 -2.997) 5.192 7.957 ( -2.997 -2.997 -2.997) 5.192 8.089 ( 0.657 0.657 0.657) 1.139 8.231 ( -0.092 -0.092 -0.092) 0.160 8.231 ( -0.092 -0.092 -0.092) 0.160 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 14.027 5.664 6.602) 16.505 0.945 ( 15.038 6.495 6.456) 17.607 1.775 ( -3.901 3.439 2.347) 5.705 1.830 ( -3.719 0.087 0.485) 3.751 1.911 ( 1.051 -3.146 -0.853) 3.425 1.947 ( -0.908 -0.731 -0.189) 1.181 1.988 ( 9.052 2.347 0.436) 9.362 2.030 ( 0.215 -1.966 -2.050) 2.848 2.063 ( -1.091 2.585 -0.187) 2.812 2.105 ( 2.796 -0.880 1.389) 3.244 2.176 ( 4.609 2.873 3.357) 6.385 2.199 ( 3.012 1.800 1.693) 3.896 2.207 ( 5.793 2.934 1.053) 6.578 2.271 ( 5.225 1.517 2.684) 6.067 2.682 ( -0.346 1.078 1.060) 1.551 2.849 ( -6.725 -0.139 0.922) 6.789 2.925 ( -3.344 0.254 -0.973) 3.492 3.150 ( 5.382 1.223 2.241) 5.957 3.757 ( -9.316 -0.482 -1.629) 9.470 3.796 ( -6.076 -2.736 -1.983) 6.953 3.930 ( 1.513 2.292 0.582) 2.807 3.997 ( 4.543 0.317 1.918) 4.942 4.058 ( -0.508 -4.257 -3.937) 5.821 4.108 ( 1.696 -1.250 -1.263) 2.456 4.323 ( 1.685 1.155 1.274) 2.407 4.382 ( 1.370 2.125 1.704) 3.049 4.399 ( 3.507 1.532 1.629) 4.159 4.653 ( 6.695 3.761 3.704) 8.526 5.068 ( -8.054 -1.911 -1.791) 8.469 5.244 ( -5.065 0.259 0.215) 5.076 5.329 ( 1.384 -2.047 -2.352) 3.411 5.546 ( -1.973 -0.705 -0.680) 2.203 6.736 ( 0.757 1.412 0.539) 1.690 6.757 ( 1.864 -0.588 1.032) 2.210 6.819 ( 0.065 3.108 2.176) 3.795 6.935 ( 7.109 -0.068 0.951) 7.173 7.076 ( -1.261 0.537 0.947) 1.666 7.093 ( -0.660 1.928 -0.283) 2.058 7.213 ( 1.995 -2.170 1.406) 3.265 7.311 ( 4.469 1.433 -1.240) 4.854 7.659 ( -5.876 0.564 -1.783) 6.166 7.753 ( 0.246 -4.819 -0.604) 4.863 7.839 ( -6.494 -1.624 -2.224) 7.054 7.873 ( 1.830 0.960 -0.959) 2.278 7.922 ( -3.164 -3.876 -2.034) 5.401 8.094 ( 0.322 1.264 -0.260) 1.330 8.199 ( -2.169 0.056 0.329) 2.194 8.242 ( 0.137 -1.135 -0.878) 1.442 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 13.516 1.596 3.560) 14.068 1.232 ( 13.822 3.524 4.493) 14.955 1.651 ( -7.913 1.172 0.520) 8.016 1.704 ( -8.533 1.330 2.163) 8.903 1.912 ( 0.321 -0.151 -3.441) 3.459 1.938 ( 0.019 -2.488 -1.561) 2.937 2.014 ( -0.912 -0.818 -3.039) 3.277 2.024 ( -0.668 -2.050 -2.122) 3.025 2.060 ( 0.410 -0.028 -0.140) 0.434 2.103 ( -1.513 -2.221 0.630) 2.760 2.217 ( 1.327 0.455 -0.292) 1.433 2.224 ( 1.093 0.453 -1.270) 1.736 2.378 ( 6.821 1.434 3.811) 7.944 2.621 ( 16.102 6.593 6.747) 18.662 2.679 ( -5.104 0.882 2.983) 5.977 2.747 ( 7.668 5.007 3.663) 9.863 2.838 ( -4.618 2.525 1.719) 5.537 3.283 ( 7.324 -0.465 1.552) 7.501 3.518 ( -14.510 3.269 1.111) 14.915 3.643 ( -8.725 -0.947 0.202) 8.779 3.984 ( 3.073 -0.637 -3.063) 4.385 4.050 ( -0.268 -4.288 -3.440) 5.503 4.083 ( 3.282 -1.696 -0.253) 3.703 4.133 ( 0.517 -0.993 -1.512) 1.881 4.359 ( 1.770 1.242 1.586) 2.682 4.397 ( 0.130 1.524 1.556) 2.183 4.500 ( 7.120 0.888 0.914) 7.234 4.783 ( 4.612 1.250 0.878) 4.858 4.902 ( -6.732 1.421 1.617) 7.067 5.123 ( -7.139 1.792 1.287) 7.472 5.367 ( 2.489 -1.544 -1.995) 3.544 5.493 ( -3.340 -0.813 -0.928) 3.560 6.752 ( 0.794 1.630 1.179) 2.162 6.775 ( -0.124 1.105 2.023) 2.308 6.849 ( 2.903 0.652 0.640) 3.043 6.988 ( -3.538 0.006 0.118) 3.540 7.099 ( 5.811 -1.032 2.675) 6.479 7.147 ( 4.880 2.116 -1.927) 5.658 7.230 ( 0.497 -0.948 2.387) 2.616 7.424 ( 6.727 0.582 -3.163) 7.456 7.522 ( -8.129 0.675 -1.413) 8.279 7.700 ( -6.797 -1.139 -2.863) 7.463 7.764 ( 0.175 -5.349 0.850) 5.419 7.842 ( -4.027 -3.921 0.173) 5.623 7.932 ( 3.899 1.779 -2.200) 4.817 8.089 ( -2.009 2.037 -2.833) 4.026 8.167 ( 0.026 -1.272 1.073) 1.665 8.231 ( -1.293 -1.399 -0.649) 2.013 ======================= Grid point 94 (25/45) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -4.410 -1.528 2.846) 5.466 1.407 ( 4.410 -1.528 2.846) 5.466 1.535 ( -4.540 4.344 1.861) 6.553 1.535 ( 4.540 4.344 1.861) 6.553 1.928 ( -1.000 -0.453 -3.056) 3.248 1.928 ( 1.000 -0.453 -3.056) 3.248 2.010 ( -0.482 -2.112 -2.660) 3.430 2.010 ( 0.482 -2.112 -2.660) 3.430 2.075 ( -1.154 -1.273 0.297) 1.744 2.075 ( 1.154 -1.273 0.297) 1.744 2.233 ( -0.256 0.339 -0.877) 0.975 2.233 ( 0.256 0.339 -0.877) 0.975 2.526 ( -8.150 1.447 4.475) 9.410 2.526 ( 8.150 1.447 4.475) 9.410 2.737 ( -4.431 2.770 2.123) 5.640 2.737 ( 4.431 2.770 2.123) 5.640 3.145 ( -20.367 5.218 4.695) 21.543 3.145 ( 20.367 5.218 4.695) 21.543 3.471 ( -8.508 0.253 0.668) 8.538 3.471 ( 8.508 0.253 0.668) 8.538 4.032 ( -1.673 -3.276 -3.705) 5.221 4.032 ( 1.673 -3.276 -3.705) 5.221 4.126 ( -1.193 -1.073 -1.247) 2.032 4.126 ( 1.193 -1.073 -1.247) 2.032 4.387 ( -1.052 1.223 1.654) 2.310 4.387 ( 1.052 1.223 1.654) 2.310 4.670 ( -9.700 -0.532 -0.259) 9.718 4.670 ( 9.700 -0.532 -0.259) 9.718 4.974 ( -7.810 3.442 2.733) 8.962 4.974 ( 7.810 3.442 2.733) 8.962 5.425 ( -3.378 -1.037 -1.407) 3.803 5.425 ( 3.378 -1.037 -1.407) 3.803 6.766 ( -0.621 1.686 1.764) 2.518 6.766 ( 0.621 1.686 1.764) 2.518 6.915 ( -3.668 -0.083 0.409) 3.692 6.915 ( 3.668 -0.083 0.409) 3.692 7.170 ( -2.349 -0.617 1.175) 2.698 7.170 ( 2.349 -0.617 1.175) 2.698 7.346 ( -9.503 0.957 -0.536) 9.566 7.346 ( 9.503 0.957 -0.536) 9.566 7.562 ( -7.216 -0.078 -3.292) 7.932 7.562 ( 7.216 -0.078 -3.292) 7.932 7.783 ( -1.896 -4.905 1.075) 5.368 7.783 ( 1.896 -4.905 1.075) 5.368 8.018 ( -4.498 2.005 -2.710) 5.622 8.018 ( 4.498 2.005 -2.710) 5.622 8.196 ( -2.081 -1.495 -0.017) 2.562 8.196 ( 2.081 -1.495 -0.017) 2.562 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 8.897 9.839 5.910) 14.522 1.121 ( 10.733 10.805 3.954) 15.734 1.790 ( -1.439 -4.146 0.158) 4.391 1.801 ( -3.886 -0.674 0.476) 3.973 1.880 ( 0.332 -1.906 -1.625) 2.526 1.905 ( -3.676 -2.072 0.951) 4.326 1.981 ( -1.456 -1.893 -0.400) 2.421 2.005 ( -0.409 -0.741 -2.728) 2.856 2.069 ( -0.293 -1.506 0.621) 1.655 2.109 ( -0.514 1.666 -3.082) 3.541 2.185 ( 0.037 -0.800 -0.239) 0.836 2.216 ( 1.115 0.474 -0.833) 1.470 2.332 ( 5.301 6.168 2.972) 8.659 2.480 ( 18.733 18.595 10.416) 28.376 2.707 ( 1.851 1.754 1.708) 3.069 2.849 ( -2.869 -0.871 -0.467) 3.035 2.896 ( -0.604 -2.676 -1.293) 3.033 3.205 ( 3.582 4.590 3.899) 7.007 3.709 ( -3.819 -5.772 -1.195) 7.023 3.736 ( -4.412 -2.886 -2.433) 5.807 3.946 ( 0.747 -1.420 3.783) 4.109 3.973 ( -3.587 -1.828 -3.772) 5.517 4.042 ( 1.950 2.802 -0.048) 3.414 4.080 ( -0.757 -1.249 0.025) 1.461 4.357 ( 2.091 2.184 1.179) 3.245 4.428 ( 1.322 2.700 1.018) 3.174 4.431 ( 3.088 1.663 1.391) 3.773 4.743 ( 4.958 4.826 0.208) 6.923 5.004 ( -4.472 -4.370 1.761) 6.495 5.255 ( -1.513 -0.873 -1.365) 2.217 5.274 ( -0.644 -1.650 -0.889) 1.982 5.520 ( -2.088 -2.115 -0.554) 3.023 6.758 ( 1.600 0.864 0.788) 1.982 6.777 ( 0.985 2.473 -0.419) 2.695 6.869 ( 1.889 0.646 3.179) 3.753 6.963 ( 2.565 3.765 -0.374) 4.571 7.080 ( -1.151 -0.518 2.750) 3.026 7.120 ( 3.435 1.049 0.771) 3.673 7.217 ( -0.827 3.273 -1.351) 3.636 7.329 ( 3.494 0.363 -0.470) 3.544 7.628 ( -1.560 -5.512 -0.171) 5.731 7.698 ( -4.632 0.741 -2.267) 5.210 7.758 ( -5.518 -5.680 0.200) 7.922 7.877 ( -3.173 -1.492 -6.045) 6.988 7.887 ( 2.492 0.702 -0.616) 2.662 8.086 ( 0.006 -1.706 2.440) 2.978 8.196 ( -1.385 -1.003 -0.885) 1.926 8.218 ( -1.230 -0.775 -1.299) 1.950 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 9.289 4.933 4.294) 11.361 1.328 ( 9.478 6.028 3.461) 11.754 1.678 ( -6.400 1.770 0.167) 6.642 1.742 ( -5.110 1.975 2.053) 5.850 1.860 ( -0.359 -5.269 -0.066) 5.282 1.888 ( -0.195 -3.508 -0.611) 3.566 1.960 ( -0.099 -2.651 -2.934) 3.955 1.999 ( -0.560 -0.886 -2.774) 2.966 2.056 ( -0.535 -0.857 0.249) 1.040 2.085 ( -1.653 0.829 -1.182) 2.195 2.203 ( 1.457 -1.679 -2.134) 3.082 2.232 ( 0.353 -0.216 -2.058) 2.100 2.449 ( 6.604 5.704 4.661) 9.893 2.714 ( -1.687 2.992 3.906) 5.202 2.725 ( -0.015 3.181 1.802) 3.656 2.864 ( -2.650 0.741 -0.040) 2.752 2.936 ( 17.721 12.271 4.626) 22.046 3.300 ( 5.739 2.637 3.157) 7.061 3.581 ( -9.576 2.003 -0.799) 9.816 3.619 ( -7.026 -1.162 0.014) 7.122 3.934 ( -0.234 -4.267 -2.450) 4.926 3.956 ( -0.152 -4.162 0.332) 4.178 4.066 ( 1.204 -1.085 -0.177) 1.630 4.091 ( 0.772 -2.818 -0.055) 2.923 4.398 ( 1.872 2.654 1.331) 3.510 4.438 ( -0.058 2.951 1.221) 3.194 4.521 ( 6.066 0.992 0.810) 6.199 4.786 ( -3.221 -1.322 -2.614) 4.354 4.954 ( 2.103 3.699 4.577) 6.249 5.167 ( -5.534 2.713 0.123) 6.165 5.320 ( 3.292 -3.300 -1.254) 4.827 5.465 ( -3.455 -2.160 -0.539) 4.110 6.791 ( 1.428 1.336 0.659) 2.064 6.795 ( 0.835 2.282 0.419) 2.465 6.889 ( 1.071 2.663 1.611) 3.292 6.988 ( -2.073 -0.185 -0.240) 2.095 7.086 ( 3.285 0.250 3.112) 4.532 7.189 ( -0.075 1.820 0.137) 1.827 7.228 ( 5.634 1.894 0.385) 5.957 7.423 ( 5.604 -1.215 -1.890) 6.038 7.548 ( -7.272 1.810 -1.998) 7.756 7.632 ( -3.374 -5.536 -0.379) 6.494 7.658 ( -2.011 -5.266 0.849) 5.701 7.789 ( -5.436 -1.446 -3.784) 6.780 7.957 ( 4.397 0.863 -1.726) 4.802 8.103 ( 1.193 -1.637 0.169) 2.033 8.142 ( -3.255 -0.347 -0.966) 3.413 8.194 ( -1.634 -2.198 -0.893) 2.881 ======================= Grid point 103 (28/45) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -4.280 1.298 3.417) 5.629 1.403 ( 4.280 1.298 3.417) 5.629 1.632 ( -4.025 5.502 1.359) 6.951 1.632 ( 4.025 5.502 1.359) 6.951 1.871 ( -1.114 -5.817 -0.314) 5.931 1.871 ( 1.114 -5.817 -0.314) 5.931 1.978 ( -1.445 -0.590 -3.376) 3.720 1.978 ( 1.445 -0.590 -3.376) 3.720 2.058 ( -0.829 -0.369 -0.235) 0.938 2.058 ( 0.829 -0.369 -0.235) 0.938 2.227 ( -0.839 -1.136 -2.444) 2.823 2.227 ( 0.839 -1.136 -2.444) 2.823 2.585 ( -7.205 4.550 4.456) 9.616 2.585 ( 7.205 4.550 4.456) 9.616 2.793 ( -3.950 2.473 1.411) 4.869 2.793 ( 3.950 2.473 1.411) 4.869 3.274 ( -13.903 7.356 2.983) 16.009 3.274 ( 13.903 7.356 2.983) 16.009 3.485 ( -5.293 1.324 0.674) 5.498 3.485 ( 5.293 1.324 0.674) 5.498 3.944 ( -0.826 -5.142 -1.466) 5.411 3.944 ( 0.826 -5.142 -1.466) 5.411 4.090 ( -0.845 -2.947 -0.505) 3.108 4.090 ( 0.845 -2.947 -0.505) 3.108 4.427 ( -1.076 2.898 1.414) 3.399 4.427 ( 1.076 2.898 1.414) 3.399 4.660 ( -7.701 -0.694 -0.091) 7.733 4.660 ( 7.701 -0.694 -0.091) 7.733 5.051 ( -6.125 4.212 1.734) 7.633 5.051 ( 6.125 4.212 1.734) 7.633 5.391 ( -3.894 -2.491 -0.845) 4.700 5.391 ( 3.894 -2.491 -0.845) 4.700 6.805 ( -0.132 2.155 0.849) 2.320 6.805 ( 0.132 2.155 0.849) 2.320 6.929 ( -2.971 1.439 0.597) 3.355 6.929 ( 2.971 1.439 0.597) 3.355 7.153 ( -2.879 -0.545 1.736) 3.406 7.153 ( 2.879 -0.545 1.736) 3.406 7.383 ( -8.843 2.836 -0.921) 9.332 7.383 ( 8.843 2.836 -0.921) 9.332 7.534 ( -5.397 -3.499 -1.143) 6.533 7.534 ( 5.397 -3.499 -1.143) 6.533 7.691 ( -3.867 -3.663 -1.269) 5.475 7.691 ( 3.867 -3.663 -1.269) 5.475 8.049 ( -4.698 1.086 -2.059) 5.243 8.049 ( 4.698 1.086 -2.059) 5.243 8.153 ( -2.308 -2.701 -0.195) 3.558 8.153 ( 2.308 -2.701 -0.195) 3.558 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 5.066 10.913 2.770) 12.346 1.343 ( 6.438 11.352 2.813) 13.350 1.667 ( 1.009 -7.669 -0.014) 7.735 1.743 ( 1.347 -7.218 2.638) 7.802 1.828 ( -4.906 0.317 0.441) 4.936 1.901 ( -1.604 -0.972 -1.645) 2.495 1.946 ( -3.872 -0.639 0.126) 3.927 1.989 ( -1.220 -1.191 -2.206) 2.788 2.058 ( -0.096 0.478 -0.427) 0.648 2.116 ( 0.798 -1.266 -3.074) 3.419 2.183 ( -2.174 1.134 -0.817) 2.585 2.221 ( -0.051 -0.108 -1.231) 1.237 2.471 ( 5.446 7.844 2.941) 9.992 2.713 ( 3.026 2.029 2.658) 4.510 2.777 ( 4.224 -5.159 0.486) 6.685 2.814 ( 0.636 1.858 2.668) 3.313 2.934 ( 11.185 14.883 4.509) 19.155 3.325 ( 2.681 7.313 1.779) 7.990 3.545 ( 1.315 -10.964 1.221) 11.110 3.640 ( -0.764 -6.910 -1.450) 7.102 3.923 ( -3.228 0.423 -0.884) 3.373 3.971 ( -3.779 -0.203 -1.305) 4.003 4.057 ( -3.091 0.138 0.352) 3.114 4.088 ( -2.107 0.506 0.137) 2.171 4.402 ( 2.678 2.170 1.113) 3.622 4.445 ( 3.355 0.155 1.095) 3.532 4.517 ( 0.659 6.208 0.761) 6.289 4.785 ( -1.226 -3.025 -2.647) 4.202 4.952 ( 3.583 1.704 4.763) 6.199 5.165 ( 3.038 -5.837 0.369) 6.590 5.312 ( -3.509 3.131 -0.904) 4.789 5.462 ( -2.239 -3.702 -0.430) 4.348 6.783 ( 1.932 1.557 0.817) 2.612 6.822 ( 2.256 1.073 -0.620) 2.574 6.871 ( 1.730 1.119 2.140) 2.970 6.987 ( -0.282 -2.507 -0.173) 2.529 7.118 ( -0.713 4.764 2.777) 5.560 7.175 ( 5.096 4.776 -0.612) 7.011 7.279 ( 2.047 0.648 -1.597) 2.676 7.352 ( -3.175 4.228 1.497) 5.495 7.502 ( -0.283 -7.076 0.044) 7.082 7.617 ( -5.247 -7.105 0.251) 8.835 7.747 ( -3.749 2.285 -4.207) 6.080 7.837 ( -1.620 -2.506 -6.450) 7.106 7.910 ( 1.174 1.948 0.999) 2.484 8.039 ( -1.585 -3.193 3.219) 4.803 8.174 ( -0.507 -0.403 -1.447) 1.585 8.206 ( -1.971 -0.854 -1.584) 2.669 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 4.984 7.650 3.162) 9.663 1.456 ( 4.068 6.913 2.958) 8.549 1.688 ( 1.161 -6.128 -0.118) 6.238 1.739 ( -2.138 2.737 0.995) 3.613 1.752 ( -1.294 -6.883 2.384) 7.398 1.849 ( -4.642 2.405 0.468) 5.249 1.912 ( 1.219 -3.376 -1.635) 3.944 1.970 ( -0.879 -2.160 -1.601) 2.828 2.059 ( 0.323 1.307 -1.253) 1.839 2.116 ( -1.795 1.980 -2.633) 3.752 2.160 ( 0.847 -2.315 -2.218) 3.316 2.213 ( -0.798 -1.612 -2.521) 3.097 2.582 ( 5.687 7.412 3.815) 10.091 2.764 ( 0.487 1.860 2.275) 2.979 2.777 ( -1.062 2.018 1.555) 2.760 2.831 ( 0.705 -3.492 0.949) 3.686 3.195 ( 13.520 12.998 2.751) 18.955 3.387 ( 3.558 5.878 2.603) 7.347 3.547 ( -1.617 -4.243 0.003) 4.541 3.603 ( -3.424 -2.860 -1.275) 4.640 3.869 ( -1.820 -1.166 -2.352) 3.194 3.906 ( -2.882 -0.939 2.545) 3.958 4.000 ( -1.588 -3.956 1.215) 4.433 4.047 ( -2.212 -2.727 -0.200) 3.517 4.455 ( 2.576 2.964 1.197) 4.105 4.517 ( 0.436 4.318 0.734) 4.401 4.530 ( 4.132 0.571 1.208) 4.343 4.731 ( -4.119 -4.192 -1.131) 5.985 5.038 ( 4.938 4.786 2.927) 7.474 5.229 ( -2.280 1.944 -0.337) 3.015 5.242 ( 1.997 -2.856 0.112) 3.487 5.405 ( -3.594 -3.954 -0.147) 5.345 6.824 ( 2.041 2.154 0.301) 2.983 6.851 ( 0.789 2.953 -0.627) 3.120 6.910 ( 1.898 -0.580 1.533) 2.508 6.974 ( -1.176 -1.646 -0.203) 2.033 7.127 ( 1.680 4.138 2.755) 5.248 7.246 ( -3.632 4.688 0.907) 6.000 7.295 ( 7.015 3.260 -0.573) 7.756 7.368 ( 3.080 -3.109 0.525) 4.408 7.506 ( -3.812 -7.036 0.136) 8.004 7.533 ( 1.603 -4.406 -1.049) 4.804 7.629 ( -7.306 3.099 -1.436) 8.065 7.759 ( -5.931 -2.088 -4.507) 7.736 7.971 ( 4.333 0.743 -1.163) 4.548 8.047 ( 2.127 -3.204 1.001) 3.974 8.141 ( -3.118 -0.208 -1.609) 3.515 8.158 ( -2.688 -1.258 -1.447) 3.302 ======================= Grid point 112 (31/45) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -3.079 4.703 3.198) 6.468 1.462 ( 3.079 4.703 3.198) 6.468 1.718 ( -1.207 -3.919 0.996) 4.220 1.718 ( 1.207 -3.919 0.996) 4.220 1.760 ( -3.397 2.107 0.758) 4.069 1.760 ( 3.397 2.107 0.758) 4.069 1.946 ( -1.720 -3.163 -1.387) 3.858 1.946 ( 1.720 -3.163 -1.387) 3.858 2.076 ( -1.604 2.243 -1.978) 3.394 2.076 ( 1.604 2.243 -1.978) 3.394 2.189 ( -1.590 -2.599 -2.879) 4.191 2.189 ( 1.590 -2.599 -2.879) 4.191 2.688 ( -5.025 5.463 3.356) 8.146 2.688 ( 5.025 5.463 3.356) 8.146 2.818 ( -1.883 -0.231 1.292) 2.295 2.818 ( 1.883 -0.231 1.292) 2.295 3.407 ( -5.855 5.902 1.395) 8.430 3.407 ( 5.855 5.902 1.395) 8.430 3.519 ( -2.593 1.465 0.062) 2.979 3.519 ( 2.593 1.465 0.062) 2.979 3.864 ( -1.246 -1.988 0.770) 2.469 3.864 ( 1.246 -1.988 0.770) 2.469 4.006 ( -1.709 -5.476 0.075) 5.737 4.006 ( 1.709 -5.476 0.075) 5.737 4.497 ( -1.703 4.118 1.195) 4.614 4.497 ( 1.703 4.118 1.195) 4.614 4.634 ( -5.484 -2.103 0.407) 5.888 4.634 ( 5.484 -2.103 0.407) 5.888 5.137 ( -5.098 4.653 1.066) 6.984 5.137 ( 5.098 4.653 1.066) 6.984 5.325 ( -4.412 -4.226 -0.110) 6.110 5.325 ( 4.412 -4.226 -0.110) 6.110 6.852 ( -0.702 2.779 0.084) 2.868 6.852 ( 0.702 2.779 0.084) 2.868 6.944 ( -1.707 -0.638 0.215) 1.835 6.944 ( 1.707 -0.638 0.215) 1.835 7.178 ( -3.258 3.552 2.046) 5.236 7.178 ( 3.258 3.552 2.046) 5.236 7.415 ( -3.825 -5.455 0.270) 6.668 7.415 ( 3.825 -5.455 0.270) 6.668 7.467 ( -7.055 3.162 -0.453) 7.744 7.467 ( 7.055 3.162 -0.453) 7.744 7.635 ( -6.152 -2.998 -2.551) 7.303 7.635 ( 6.152 -2.998 -2.551) 7.303 8.062 ( -4.616 0.366 -1.762) 4.955 8.062 ( 4.616 0.366 -1.762) 4.955 8.102 ( -3.070 -2.295 -0.674) 3.892 8.102 ( 3.070 -2.295 -0.674) 3.892 ======================= Grid point 121 (32/45) ======================= q-point: ( 0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 3.491 -7.165 -0.445) 7.983 1.473 ( 3.491 7.165 -0.445) 7.983 1.577 ( 2.162 -7.538 3.860) 8.740 1.577 ( 2.162 7.538 3.860) 8.740 1.859 ( -3.262 -2.416 0.249) 4.067 1.859 ( -3.262 2.416 0.249) 4.067 1.961 ( -2.372 -1.454 -1.242) 3.047 1.961 ( -2.372 1.454 -1.242) 3.047 2.082 ( 0.536 -1.759 -1.960) 2.688 2.082 ( 0.536 1.759 -1.960) 2.688 2.209 ( -1.573 -1.095 -1.379) 2.362 2.209 ( -1.573 1.095 -1.379) 2.362 2.626 ( 5.312 -7.644 1.882) 9.497 2.626 ( 5.312 7.644 1.882) 9.497 2.778 ( 1.749 -2.676 2.224) 3.894 2.778 ( 1.749 2.676 2.224) 3.894 3.271 ( 7.675 -15.952 3.258) 18.000 3.271 ( 7.675 15.952 3.258) 18.000 3.488 ( 1.030 -8.067 0.362) 8.140 3.488 ( 1.030 8.067 0.362) 8.140 3.949 ( -4.349 -1.716 -1.847) 5.027 3.949 ( -4.349 1.716 -1.847) 5.027 4.076 ( -3.799 -1.304 0.433) 4.040 4.076 ( -3.799 1.304 0.433) 4.040 4.435 ( 3.160 -1.172 1.070) 3.536 4.435 ( 3.160 1.172 1.070) 3.536 4.660 ( -0.911 -7.820 -0.314) 7.879 4.660 ( -0.911 7.820 -0.314) 7.879 5.045 ( 4.366 -6.141 2.236) 7.860 5.045 ( 4.366 6.141 2.236) 7.860 5.384 ( -2.770 -4.058 -0.530) 4.942 5.384 ( -2.770 4.058 -0.530) 4.942 6.812 ( 2.749 -1.273 0.820) 3.139 6.812 ( 2.749 1.273 0.820) 3.139 6.924 ( 0.389 -3.439 0.190) 3.466 6.924 ( 0.389 3.439 0.190) 3.466 7.199 ( 1.616 -3.245 0.525) 3.663 7.199 ( 1.616 3.245 0.525) 3.663 7.351 ( 1.584 -7.610 -0.094) 7.774 7.351 ( 1.584 7.610 -0.094) 7.774 7.476 ( -5.081 -7.084 0.783) 8.752 7.476 ( -5.081 7.084 0.783) 8.752 7.790 ( -1.513 -2.217 -5.980) 6.554 7.790 ( -1.513 2.217 -5.980) 6.554 7.967 ( -1.193 -3.700 2.628) 4.692 7.967 ( -1.193 3.700 2.628) 4.692 8.184 ( -1.322 -1.157 -1.610) 2.383 8.184 ( -1.322 1.157 -1.610) 2.383 ======================= Grid point 123 (33/45) ======================= q-point: ( 0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 2.691 -7.717 0.977) 8.231 1.534 ( 2.691 7.717 0.977) 8.231 1.602 ( -0.008 -7.178 3.276) 7.890 1.602 ( -0.008 7.178 3.276) 7.890 1.826 ( 0.287 -4.867 -0.051) 4.876 1.826 ( 0.287 4.867 -0.051) 4.876 1.914 ( -2.527 -3.419 -0.345) 4.266 1.914 ( -2.527 3.419 -0.345) 4.266 2.100 ( 1.315 -2.543 -2.576) 3.851 2.100 ( 1.315 2.543 -2.576) 3.851 2.173 ( -2.103 -2.406 -2.399) 3.996 2.173 ( -2.103 2.406 -2.399) 3.996 2.720 ( 4.081 -6.256 2.089) 7.756 2.720 ( 4.081 6.256 2.089) 7.756 2.797 ( 0.110 -0.232 2.063) 2.079 2.797 ( 0.110 0.232 2.063) 2.079 3.417 ( 6.495 -9.277 1.200) 11.388 3.417 ( 6.495 9.277 1.200) 11.388 3.507 ( 0.745 -5.999 0.299) 6.052 3.507 ( 0.745 5.999 0.299) 6.052 3.883 ( -1.855 -1.972 -0.274) 2.721 3.883 ( -1.855 1.972 -0.274) 2.721 3.986 ( -5.124 -2.719 1.207) 5.925 3.986 ( -5.124 2.719 1.207) 5.925 4.505 ( 3.800 -1.983 1.118) 4.429 4.505 ( 3.800 1.983 1.118) 4.429 4.631 ( -2.130 -5.764 0.287) 6.152 4.631 ( -2.130 5.764 0.287) 6.152 5.137 ( 4.934 -5.331 1.212) 7.365 5.137 ( 4.934 5.331 1.212) 7.365 5.318 ( -3.940 -4.672 0.019) 6.112 5.318 ( -3.940 4.672 0.019) 6.112 6.866 ( 2.615 -1.814 0.042) 3.183 6.866 ( 2.615 1.814 0.042) 3.183 6.926 ( -0.323 -2.793 0.187) 2.818 6.926 ( -0.323 2.793 0.187) 2.818 7.231 ( 1.909 -5.947 1.687) 6.470 7.231 ( 1.909 5.947 1.687) 6.470 7.365 ( -4.231 -6.889 0.706) 8.115 7.365 ( -4.231 6.889 0.706) 8.115 7.431 ( 4.664 -5.698 -0.585) 7.386 7.431 ( 4.664 5.698 -0.585) 7.386 7.702 ( -6.767 -3.680 -3.288) 8.375 7.702 ( -6.767 3.680 -3.288) 8.375 7.995 ( 3.345 -1.899 -0.056) 3.847 7.995 ( 3.345 1.899 -0.056) 3.847 8.142 ( -3.021 -0.461 -1.643) 3.470 8.142 ( -3.021 0.461 -1.643) 3.470 ======================= Grid point 125 (34/45) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -1.939 -7.079 2.251) 7.677 1.579 ( 1.911 -7.077 2.251) 7.669 1.579 ( -1.911 7.077 2.251) 7.669 1.579 ( 1.939 7.079 2.251) 7.677 1.862 ( -2.714 -5.218 -0.126) 5.883 1.862 ( 2.711 -5.218 -0.126) 5.881 1.862 ( -2.711 5.218 -0.126) 5.881 1.862 ( 2.714 5.218 -0.126) 5.883 2.132 ( -1.911 -3.115 -2.715) 4.552 2.132 ( 1.813 -3.100 -2.715) 4.502 2.132 ( -1.813 3.100 -2.715) 4.502 2.132 ( 1.911 3.115 -2.715) 4.552 2.780 ( -1.980 -3.577 2.074) 4.585 2.780 ( 1.968 -3.576 2.074) 4.578 2.780 ( -1.968 3.576 2.074) 4.578 2.780 ( 1.980 3.577 2.074) 4.585 3.501 ( -1.770 -3.402 0.224) 3.841 3.501 ( 1.354 -3.354 0.224) 3.624 3.501 ( -1.354 3.354 0.224) 3.624 3.501 ( 1.770 3.402 0.224) 3.841 3.896 ( -2.466 -4.703 0.978) 5.400 3.896 ( 0.986 -4.565 0.978) 4.772 3.896 ( -0.986 4.565 0.978) 4.772 3.896 ( 2.466 4.703 0.978) 5.400 4.576 ( -3.348 -3.701 0.892) 5.070 4.576 ( 3.287 -3.687 0.892) 5.020 4.576 ( -3.287 3.687 0.892) 5.020 4.576 ( 3.348 3.701 0.892) 5.070 5.233 ( -4.716 -5.038 0.538) 6.922 5.233 ( 4.700 -5.034 0.538) 6.908 5.233 ( -4.700 5.034 0.538) 6.908 5.233 ( 4.716 5.038 0.538) 6.922 6.908 ( -1.362 -2.616 -0.075) 2.950 6.908 ( 0.994 -2.574 -0.075) 2.760 6.908 ( -0.994 2.574 -0.075) 2.760 6.908 ( 1.362 2.616 -0.075) 2.950 7.283 ( -3.511 -6.651 1.667) 7.703 7.283 ( 3.506 -6.650 1.667) 7.700 7.283 ( -3.506 6.650 1.667) 7.700 7.283 ( 3.511 6.651 1.667) 7.703 7.558 ( -7.392 -4.744 -1.764) 8.959 7.558 ( 5.512 -4.055 -1.764) 7.066 7.558 ( -5.512 4.055 -1.764) 7.066 7.558 ( 7.392 4.744 -1.764) 8.959 8.071 ( -4.033 -0.851 -1.345) 4.336 8.071 ( -4.028 0.844 -1.345) 4.330 8.071 ( 4.028 -0.844 -1.345) 4.330 8.071 ( 4.033 0.851 -1.345) 4.336 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 7.871 7.871 7.871) 13.632 1.224 ( 7.871 7.871 7.871) 13.632 1.795 ( -1.358 -1.358 -1.358) 2.352 1.813 ( -1.170 -1.170 -1.170) 2.027 1.813 ( -1.170 -1.170 -1.170) 2.027 1.933 ( -1.331 -1.331 -1.331) 2.306 1.933 ( -1.331 -1.331 -1.331) 2.306 1.965 ( -2.451 -2.451 -2.451) 4.246 2.062 ( -0.853 -0.853 -0.853) 1.478 2.062 ( -0.853 -0.853 -0.853) 1.478 2.186 ( -0.871 -0.871 -0.871) 1.509 2.186 ( -0.871 -0.871 -0.871) 1.509 2.426 ( 6.255 6.255 6.255) 10.835 2.727 ( 7.215 7.215 7.215) 12.497 2.764 ( 10.349 10.349 10.349) 17.925 2.855 ( -0.910 -0.910 -0.910) 1.576 2.855 ( -0.910 -0.910 -0.910) 1.576 3.285 ( 4.202 4.202 4.202) 7.278 3.681 ( -2.822 -2.822 -2.822) 4.888 3.681 ( -2.822 -2.822 -2.822) 4.888 3.885 ( -3.710 -3.710 -3.710) 6.426 4.027 ( 0.706 0.706 0.706) 1.223 4.027 ( 0.706 0.706 0.706) 1.223 4.066 ( -1.012 -1.012 -1.012) 1.753 4.391 ( 2.247 2.247 2.247) 3.893 4.462 ( 2.080 2.080 2.080) 3.602 4.462 ( 2.080 2.080 2.080) 3.602 4.756 ( 0.762 0.762 0.762) 1.319 5.030 ( 0.601 0.601 0.601) 1.041 5.242 ( -0.963 -0.963 -0.963) 1.668 5.242 ( -0.963 -0.963 -0.963) 1.668 5.498 ( -1.877 -1.877 -1.877) 3.251 6.781 ( 1.190 1.190 1.190) 2.062 6.781 ( 1.190 1.190 1.190) 2.062 6.947 ( 1.487 1.487 1.487) 2.576 6.947 ( 1.487 1.487 1.487) 2.576 7.116 ( 1.516 1.516 1.516) 2.625 7.181 ( 1.474 1.474 1.474) 2.553 7.181 ( 1.474 1.474 1.474) 2.553 7.331 ( 0.815 0.815 0.815) 1.411 7.628 ( -2.375 -2.375 -2.375) 4.114 7.628 ( -2.375 -2.375 -2.375) 4.114 7.753 ( -3.737 -3.737 -3.737) 6.473 7.753 ( -3.737 -3.737 -3.737) 6.473 7.887 ( 0.884 0.884 0.884) 1.531 8.107 ( -0.300 -0.300 -0.300) 0.520 8.179 ( -1.682 -1.682 -1.682) 2.913 8.179 ( -1.682 -1.682 -1.682) 2.913 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 7.163 5.220 6.093) 10.755 1.414 ( 9.175 4.482 5.110) 11.418 1.690 ( -6.023 2.220 0.998) 6.496 1.784 ( -4.251 0.625 1.974) 4.728 1.839 ( 1.594 0.474 -3.787) 4.136 1.863 ( -1.659 -2.046 -0.423) 2.668 1.917 ( -1.530 -3.421 -1.768) 4.143 1.942 ( -0.668 -1.595 -2.283) 2.864 2.043 ( -0.519 -0.905 -0.842) 1.341 2.064 ( -0.222 -1.663 -1.074) 1.993 2.159 ( -0.310 -1.835 -2.318) 2.972 2.185 ( -0.342 -2.052 -2.340) 3.131 2.559 ( 6.944 5.672 6.196) 10.898 2.765 ( -0.594 2.679 2.309) 3.586 2.794 ( -1.647 1.136 3.417) 3.960 2.856 ( -0.754 0.923 -0.849) 1.463 3.077 ( 16.055 9.701 9.523) 21.037 3.373 ( 4.841 3.165 3.964) 7.012 3.574 ( -7.504 1.093 0.064) 7.584 3.612 ( -5.173 -1.076 -0.695) 5.330 3.857 ( 1.004 -4.079 -4.061) 5.843 3.976 ( -3.357 -0.088 0.467) 3.390 4.047 ( 0.249 -1.128 -2.074) 2.374 4.070 ( 0.401 -2.186 -1.942) 2.951 4.437 ( 2.223 2.510 2.649) 4.273 4.480 ( 0.280 2.581 3.041) 3.998 4.541 ( 5.355 1.431 1.082) 5.648 4.745 ( -2.571 -1.574 -1.656) 3.439 5.042 ( 1.519 4.172 4.169) 6.090 5.178 ( -3.866 1.247 1.336) 4.276 5.285 ( 3.530 -1.973 -2.315) 4.660 5.444 ( -3.567 -1.594 -1.717) 4.268 6.806 ( 1.520 1.508 1.080) 2.398 6.815 ( 1.709 0.310 1.396) 2.228 6.926 ( -0.633 2.715 1.699) 3.265 6.982 ( -1.143 -0.530 -0.456) 1.340 7.154 ( 2.424 0.711 2.820) 3.786 7.201 ( 3.159 3.608 2.299) 5.318 7.256 ( 3.221 -0.154 2.305) 3.964 7.376 ( 4.323 0.669 -2.439) 5.008 7.513 ( -6.729 1.093 -1.296) 6.939 7.603 ( -4.797 -2.665 -3.071) 6.288 7.657 ( -1.083 -4.346 -1.514) 4.727 7.716 ( -2.539 -5.245 -3.050) 6.577 7.926 ( 3.142 0.713 -0.794) 3.318 8.080 ( -2.884 1.018 -1.912) 3.607 8.131 ( -1.118 -2.776 -0.571) 3.046 8.163 ( -1.082 -2.668 -2.315) 3.694 ======================= Grid point 184 (37/45) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -4.403 1.817 4.672) 6.672 1.486 ( 4.403 1.817 4.672) 6.672 1.663 ( -5.724 4.684 1.532) 7.554 1.663 ( 5.724 4.684 1.532) 7.554 1.857 ( -0.080 -1.668 -1.499) 2.244 1.857 ( 0.080 -1.668 -1.499) 2.244 1.917 ( -1.350 -2.035 -2.040) 3.182 1.917 ( 1.350 -2.035 -2.040) 3.182 2.048 ( -0.887 -1.326 -0.671) 1.731 2.048 ( 0.887 -1.326 -0.671) 1.731 2.171 ( -1.021 -2.415 -3.094) 4.056 2.171 ( 1.021 -2.415 -3.094) 4.056 2.684 ( -5.626 3.819 5.161) 8.537 2.684 ( 5.626 3.819 5.161) 8.537 2.823 ( -2.281 2.001 1.384) 3.335 2.823 ( 2.281 2.001 1.384) 3.335 3.357 ( -11.630 5.171 5.224) 13.758 3.357 ( 11.630 5.171 5.224) 13.758 3.501 ( -5.088 1.105 1.008) 5.304 3.501 ( 5.088 1.105 1.008) 5.304 3.906 ( -3.467 -2.441 -2.206) 4.780 3.906 ( 3.467 -2.441 -2.206) 4.780 4.062 ( -0.930 -2.168 -2.631) 3.534 4.062 ( 0.930 -2.168 -2.631) 3.534 4.471 ( -1.149 2.663 3.084) 4.234 4.471 ( 1.149 2.663 3.084) 4.234 4.656 ( -5.919 -0.112 -0.316) 5.929 4.656 ( 5.919 -0.112 -0.316) 5.929 5.099 ( -3.929 3.130 3.093) 5.899 5.099 ( 3.929 3.130 3.093) 5.899 5.365 ( -4.358 -1.583 -1.951) 5.030 5.365 ( 4.358 -1.583 -1.951) 5.030 6.829 ( -0.499 1.028 1.629) 1.990 6.829 ( 0.499 1.028 1.629) 1.990 6.939 ( -2.112 1.119 0.247) 2.403 6.939 ( 2.112 1.119 0.247) 2.403 7.204 ( -2.166 0.306 3.291) 3.952 7.204 ( 2.166 0.306 3.291) 3.952 7.371 ( -7.546 2.182 0.068) 7.856 7.371 ( 7.546 2.182 0.068) 7.856 7.486 ( -6.284 -0.232 -3.632) 7.262 7.486 ( 6.284 -0.232 -3.632) 7.262 7.671 ( -1.733 -5.885 -1.151) 6.242 7.671 ( 1.733 -5.885 -1.151) 6.242 8.003 ( -4.364 1.080 -2.144) 4.981 8.003 ( 4.364 1.080 -2.144) 4.981 8.138 ( -1.199 -2.991 -1.482) 3.547 8.138 ( 1.199 -2.991 -1.482) 3.547 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 4.730 5.520 5.621) 9.189 1.521 ( 4.970 6.296 3.314) 8.679 1.706 ( 0.177 -4.239 2.027) 4.702 1.764 ( -1.891 2.340 1.742) 3.477 1.801 ( -1.377 -5.838 1.884) 6.288 1.858 ( -2.698 1.333 0.573) 3.063 1.868 ( 0.429 -0.349 -2.835) 2.888 1.923 ( -0.266 -1.107 -2.624) 2.860 2.033 ( -0.636 -0.269 -1.469) 1.623 2.051 ( -0.140 0.357 -3.564) 3.584 2.113 ( -1.649 -2.199 -2.283) 3.573 2.149 ( -1.535 -1.814 -3.821) 4.500 2.675 ( 5.377 5.791 5.215) 9.468 2.809 ( 2.156 0.864 2.059) 3.104 2.816 ( -1.725 1.397 2.169) 3.103 2.850 ( 0.682 -1.118 0.655) 1.464 3.280 ( 10.463 10.363 5.863) 15.850 3.446 ( 3.503 4.071 3.142) 6.223 3.561 ( -2.566 -2.271 1.565) 3.767 3.588 ( -1.778 -2.757 0.021) 3.281 3.813 ( 0.368 0.590 -3.064) 3.142 3.951 ( -3.280 -2.431 1.364) 4.305 4.000 ( -1.823 -3.031 -1.384) 3.798 4.026 ( -2.240 -2.035 -2.323) 3.815 4.493 ( 2.738 2.882 2.645) 4.775 4.544 ( 1.612 2.870 2.132) 3.922 4.564 ( 2.930 1.741 2.074) 3.990 4.710 ( -2.357 -2.457 -0.928) 3.529 5.109 ( 2.854 2.873 4.092) 5.757 5.221 ( -0.069 1.212 -0.369) 1.269 5.241 ( 0.914 -0.513 -0.315) 1.094 5.395 ( -3.312 -3.450 -1.026) 4.892 6.835 ( 1.727 1.741 0.890) 2.609 6.844 ( 1.430 2.114 0.126) 2.555 6.942 ( 0.016 -0.999 1.337) 1.669 6.967 ( -1.118 -1.199 -0.555) 1.731 7.190 ( 1.882 3.240 3.305) 4.996 7.277 ( -1.190 4.400 2.365) 5.135 7.295 ( 6.190 2.851 0.949) 6.881 7.372 ( 2.853 -0.413 -0.305) 2.899 7.500 ( -0.269 -4.803 -0.305) 4.821 7.522 ( -4.405 -4.201 -0.478) 6.105 7.594 ( -4.231 -0.201 -1.891) 4.639 7.657 ( -3.637 -1.730 -5.492) 6.811 7.945 ( 2.637 1.390 -1.279) 3.244 8.057 ( -0.095 -3.523 -0.154) 3.528 8.096 ( -3.518 -0.375 -2.746) 4.479 8.115 ( -1.985 -1.843 -2.898) 3.966 ======================= Grid point 193 (39/45) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -2.746 4.026 4.812) 6.849 1.543 ( 2.746 4.026 4.812) 6.849 1.735 ( -3.318 -0.854 0.647) 3.486 1.735 ( 3.318 -0.854 0.647) 3.486 1.791 ( -2.253 -0.250 2.317) 3.242 1.791 ( 2.253 -0.250 2.317) 3.242 1.907 ( -1.646 -0.733 -2.393) 2.996 1.907 ( 1.646 -0.733 -2.393) 2.996 2.033 ( -0.949 0.243 -2.212) 2.419 2.033 ( 0.949 0.243 -2.212) 2.419 2.119 ( -1.491 -2.837 -4.063) 5.175 2.119 ( 1.491 -2.837 -4.063) 5.175 2.762 ( -3.552 3.869 3.777) 6.469 2.762 ( 3.552 3.869 3.777) 6.469 2.846 ( -1.230 0.126 1.310) 1.801 2.846 ( 1.230 0.126 1.310) 1.801 3.454 ( -6.479 4.455 3.424) 8.576 3.454 ( 6.479 4.455 3.424) 8.576 3.530 ( -3.413 1.388 1.336) 3.919 3.530 ( 3.413 1.388 1.336) 3.919 3.868 ( -4.418 -0.748 -0.588) 4.519 3.868 ( 4.418 -0.748 -0.588) 4.519 3.992 ( -0.923 -4.648 -1.804) 5.071 3.992 ( 0.923 -4.648 -1.804) 5.071 4.536 ( -1.525 3.706 2.686) 4.824 4.536 ( 1.525 3.706 2.686) 4.824 4.646 ( -4.100 -1.217 0.745) 4.341 4.646 ( 4.100 -1.217 0.745) 4.341 5.166 ( -3.140 3.785 1.874) 5.263 5.166 ( 3.140 3.785 1.874) 5.263 5.318 ( -4.383 -3.177 -0.725) 5.461 5.318 ( 4.383 -3.177 -0.725) 5.461 6.859 ( -0.274 2.113 0.647) 2.227 6.859 ( 0.274 2.113 0.647) 2.227 6.945 ( -0.759 -0.973 -0.218) 1.253 6.945 ( 0.759 -0.973 -0.218) 1.253 7.235 ( -2.533 3.265 3.638) 5.506 7.235 ( 2.533 3.265 3.638) 5.506 7.412 ( -3.830 -0.751 -0.471) 3.931 7.412 ( 3.830 -0.751 -0.471) 3.931 7.462 ( -2.480 0.121 -0.309) 2.502 7.462 ( 2.480 0.121 -0.309) 2.502 7.580 ( -3.321 -3.307 -2.507) 5.315 7.580 ( 3.321 -3.307 -2.507) 5.315 8.016 ( -4.222 0.501 -2.657) 5.013 8.016 ( 4.222 0.501 -2.657) 5.013 8.077 ( -1.803 -2.987 -1.901) 3.973 8.077 ( 1.803 -2.987 -1.901) 3.973 ======================= Grid point 204 (40/45) ======================= q-point: ( 0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 3.943 -4.680 2.787) 6.724 1.572 ( 3.943 4.680 2.787) 6.724 1.677 ( -0.559 -5.681 4.079) 7.016 1.677 ( -0.559 5.681 4.079) 7.016 1.830 ( -0.123 -3.205 0.484) 3.244 1.830 ( -0.123 3.205 0.484) 3.244 1.895 ( -1.099 -1.722 -1.660) 2.632 1.895 ( -1.099 1.722 -1.660) 2.632 2.042 ( 0.315 -1.224 -2.931) 3.192 2.042 ( 0.315 1.224 -2.931) 3.192 2.112 ( -2.844 -1.770 -3.589) 4.910 2.112 ( -2.844 1.770 -3.589) 4.910 2.772 ( 3.684 -3.920 2.927) 6.124 2.772 ( 3.684 3.920 2.927) 6.124 2.839 ( 0.110 -0.496 1.840) 1.909 2.839 ( 0.110 0.496 1.840) 1.909 3.460 ( 4.768 -7.675 3.217) 9.591 3.460 ( 4.768 7.675 3.217) 9.591 3.523 ( 1.055 -3.504 1.612) 3.999 3.523 ( 1.055 3.504 1.612) 3.999 3.873 ( -0.655 -4.604 -1.001) 4.757 3.873 ( -0.655 4.604 -1.001) 4.757 3.988 ( -4.643 -1.365 -1.346) 5.024 3.988 ( -4.643 1.365 -1.346) 5.024 4.540 ( 3.665 -1.725 2.439) 4.728 4.540 ( 3.665 1.725 2.439) 4.728 4.643 ( -1.235 -4.291 0.894) 4.553 4.643 ( -1.235 4.291 0.894) 4.553 5.168 ( 3.863 -3.290 1.833) 5.395 5.168 ( 3.863 3.290 1.833) 5.395 5.315 ( -3.140 -4.538 -0.490) 5.540 5.315 ( -3.140 4.538 -0.490) 5.540 6.866 ( 2.121 -0.726 0.166) 2.248 6.866 ( 2.121 0.726 0.166) 2.248 6.934 ( -0.856 -1.270 0.463) 1.600 6.934 ( -0.856 1.270 0.463) 1.600 7.268 ( 2.991 -4.127 1.908) 5.443 7.268 ( 2.991 4.127 1.908) 5.443 7.384 ( -1.245 -6.200 1.271) 6.450 7.384 ( -1.245 6.200 1.271) 6.450 7.429 ( 1.001 -4.911 0.528) 5.040 7.429 ( 1.001 4.911 0.528) 5.040 7.622 ( -4.138 -1.899 -4.451) 6.367 7.622 ( -4.138 1.899 -4.451) 6.367 7.988 ( 0.958 -3.069 -0.685) 3.287 7.988 ( 0.958 3.069 -0.685) 3.287 8.095 ( -2.914 -0.384 -3.088) 4.263 8.095 ( -2.914 0.384 -3.088) 4.263 ======================= Grid point 206 (41/45) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -2.729 -5.549 3.587) 7.149 1.639 ( 2.359 -5.507 3.587) 6.983 1.639 ( -2.359 5.507 3.587) 6.983 1.639 ( 2.729 5.549 3.587) 7.149 1.859 ( -2.348 -3.844 -0.034) 4.505 1.859 ( 2.346 -3.844 -0.034) 4.504 1.859 ( -2.346 3.844 -0.034) 4.504 1.859 ( 2.348 3.844 -0.034) 4.505 2.065 ( -1.796 -2.546 -3.934) 5.018 2.065 ( 1.381 -2.480 -3.934) 4.851 2.065 ( -1.381 2.480 -3.934) 4.851 2.065 ( 1.796 2.546 -3.934) 5.018 2.824 ( -1.638 -2.284 2.123) 3.522 2.824 ( 1.574 -2.272 2.123) 3.486 2.824 ( -1.574 2.272 2.123) 3.486 2.824 ( 1.638 2.284 2.123) 3.522 3.524 ( -1.372 -2.317 2.387) 3.599 3.524 ( 1.044 -2.274 2.387) 3.458 3.524 ( -1.044 2.274 2.387) 3.458 3.524 ( 1.372 2.317 2.387) 3.599 3.901 ( -2.873 -3.806 -0.977) 4.868 3.901 ( 0.787 -3.546 -0.977) 3.762 3.901 ( -0.787 3.546 -0.977) 3.762 3.901 ( 2.873 3.806 -0.977) 4.868 4.604 ( -2.682 -3.009 1.894) 4.453 4.604 ( 2.383 -2.945 1.894) 4.236 4.604 ( -2.383 2.945 1.894) 4.236 4.604 ( 2.682 3.009 1.894) 4.453 5.245 ( -3.876 -4.117 0.619) 5.688 5.245 ( 3.809 -4.101 0.619) 5.631 5.245 ( -3.809 4.101 0.619) 5.631 5.245 ( 3.876 4.117 0.619) 5.688 6.907 ( -1.100 -2.413 -0.007) 2.652 6.907 ( -0.093 -2.350 -0.007) 2.352 6.907 ( 0.093 2.350 -0.007) 2.352 6.907 ( 1.100 2.413 -0.007) 2.652 7.325 ( -3.093 -5.464 2.380) 6.715 7.325 ( 3.092 -5.464 2.380) 6.714 7.325 ( -3.092 5.464 2.380) 6.714 7.325 ( 3.093 5.464 2.380) 6.715 7.519 ( -5.682 -3.337 -1.893) 6.856 7.519 ( 0.264 -1.755 -1.893) 2.595 7.519 ( -0.264 1.755 -1.893) 2.595 7.519 ( 5.682 3.337 -1.893) 6.856 8.032 ( -3.150 -1.465 -2.523) 4.293 8.032 ( -2.867 1.312 -2.523) 4.038 8.032 ( 2.867 -1.312 -2.523) 4.038 8.032 ( 3.150 1.465 -2.523) 4.293 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 4.382 4.382 4.382) 7.589 1.582 ( 4.382 4.382 4.382) 7.589 1.740 ( -0.404 -0.404 -0.404) 0.699 1.806 ( -2.305 -2.305 -2.305) 3.992 1.807 ( 1.194 1.194 1.194) 2.068 1.807 ( 1.194 1.194 1.194) 2.068 1.883 ( -0.363 -0.363 -0.363) 0.628 1.883 ( -0.363 -0.363 -0.363) 0.628 2.001 ( -1.230 -1.230 -1.230) 2.130 2.001 ( -1.230 -1.230 -1.230) 2.130 2.073 ( -2.765 -2.765 -2.765) 4.789 2.073 ( -2.765 -2.765 -2.765) 4.789 2.767 ( 3.849 3.849 3.849) 6.666 2.844 ( 1.245 1.245 1.245) 2.156 2.850 ( 0.351 0.351 0.351) 0.607 2.850 ( 0.351 0.351 0.351) 0.607 3.410 ( 6.964 6.964 6.964) 12.062 3.507 ( 3.365 3.365 3.365) 5.828 3.594 ( 0.169 0.169 0.169) 0.292 3.594 ( 0.169 0.169 0.169) 0.292 3.774 ( 0.381 0.381 0.381) 0.660 3.952 ( -2.919 -2.919 -2.919) 5.056 3.952 ( -2.919 -2.919 -2.919) 5.056 3.957 ( -2.721 -2.721 -2.721) 4.713 4.550 ( 2.940 2.940 2.940) 5.093 4.598 ( 2.099 2.099 2.099) 3.635 4.598 ( 2.099 2.099 2.099) 3.635 4.692 ( -1.135 -1.135 -1.135) 1.966 5.182 ( 2.529 2.529 2.529) 4.380 5.228 ( 0.490 0.490 0.490) 0.849 5.228 ( 0.490 0.490 0.490) 0.849 5.360 ( -2.643 -2.643 -2.643) 4.578 6.858 ( 1.359 1.359 1.359) 2.353 6.858 ( 1.359 1.359 1.359) 2.353 6.949 ( -0.931 -0.931 -0.931) 1.612 6.949 ( -0.931 -0.931 -0.931) 1.612 7.249 ( 2.916 2.916 2.916) 5.051 7.338 ( 2.824 2.824 2.824) 4.891 7.338 ( 2.824 2.824 2.824) 4.891 7.361 ( 0.295 0.295 0.295) 0.512 7.493 ( -1.815 -1.815 -1.815) 3.144 7.493 ( -1.815 -1.815 -1.815) 3.144 7.565 ( -2.226 -2.226 -2.226) 3.855 7.565 ( -2.226 -2.226 -2.226) 3.855 7.935 ( 0.628 0.628 0.628) 1.088 8.039 ( -1.911 -1.911 -1.911) 3.310 8.049 ( -2.470 -2.470 -2.470) 4.279 8.049 ( -2.470 -2.470 -2.470) 4.279 ======================= Grid point 274 (43/45) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -1.622 3.583 4.322) 5.843 1.636 ( 1.622 3.583 4.322) 5.843 1.740 ( -3.082 1.157 -0.498) 3.330 1.740 ( 3.082 1.157 -0.498) 3.330 1.837 ( -1.321 0.299 1.920) 2.350 1.837 ( 1.321 0.299 1.920) 2.350 1.873 ( -1.647 0.233 -0.458) 1.725 1.873 ( 1.647 0.233 -0.458) 1.725 1.994 ( -0.774 -1.868 -1.685) 2.632 1.994 ( 0.774 -1.868 -1.685) 2.632 2.040 ( -0.989 -3.559 -3.762) 5.272 2.040 ( 0.989 -3.559 -3.762) 5.272 2.823 ( -2.013 2.114 2.319) 3.728 2.823 ( 2.013 2.114 2.319) 3.728 2.861 ( -0.149 0.376 0.205) 0.453 2.861 ( 0.149 0.376 0.205) 0.453 3.532 ( -5.164 3.870 4.149) 7.672 3.532 ( 5.164 3.870 4.149) 7.672 3.575 ( -2.839 3.095 2.767) 5.030 3.575 ( 2.839 3.095 2.767) 5.030 3.844 ( -5.572 -1.482 -1.372) 5.926 3.844 ( 5.572 -1.482 -1.372) 5.926 3.932 ( -0.287 -4.094 -4.166) 5.848 3.932 ( 0.287 -4.094 -4.166) 5.848 4.595 ( -1.365 2.951 3.061) 4.466 4.595 ( 1.365 2.951 3.061) 4.466 4.657 ( -2.519 0.243 0.136) 2.535 4.657 ( 2.519 0.243 0.136) 2.535 5.208 ( -1.028 2.240 2.317) 3.383 5.208 ( 1.028 2.240 2.317) 3.383 5.295 ( -3.837 -1.611 -1.707) 4.498 5.295 ( 3.837 -1.611 -1.707) 4.498 6.879 ( -0.059 1.137 1.329) 1.750 6.879 ( 0.059 1.137 1.329) 1.750 6.933 ( -0.192 -0.747 -0.994) 1.258 6.933 ( 0.192 -0.747 -0.994) 1.258 7.308 ( -2.899 2.339 3.375) 5.027 7.308 ( 2.899 2.339 3.375) 5.027 7.400 ( -0.853 -0.420 -1.205) 1.535 7.400 ( 0.853 -0.420 -1.205) 1.535 7.454 ( -0.615 2.106 0.573) 2.267 7.454 ( 0.615 2.106 0.573) 2.267 7.544 ( -0.552 -3.167 -1.631) 3.604 7.544 ( 0.552 -3.167 -1.631) 3.604 7.974 ( -3.165 -0.493 -1.167) 3.409 7.974 ( 3.165 -0.493 -1.167) 3.409 8.029 ( -0.319 -3.274 -2.782) 4.308 8.029 ( 0.319 -3.274 -2.782) 4.308 ======================= Grid point 287 (44/45) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -2.240 -3.277 2.820) 4.869 1.706 ( 0.689 -3.099 2.820) 4.246 1.706 ( -0.689 3.099 2.820) 4.246 1.706 ( 2.240 3.277 2.820) 4.869 1.868 ( -1.155 -1.677 1.182) 2.354 1.868 ( 1.065 -1.662 1.182) 2.301 1.868 ( -1.065 1.662 1.182) 2.301 1.868 ( 1.155 1.677 1.182) 2.354 1.986 ( -1.127 -1.460 -4.010) 4.414 1.986 ( 0.322 -1.357 -4.010) 4.246 1.986 ( -0.322 1.357 -4.010) 4.246 1.986 ( 1.127 1.460 -4.010) 4.414 2.854 ( -0.927 -1.051 0.874) 1.652 2.854 ( 0.793 -1.023 0.874) 1.562 2.854 ( -0.793 1.023 0.874) 1.562 2.854 ( 0.927 1.051 0.874) 1.652 3.595 ( -1.520 -1.722 4.651) 5.188 3.595 ( 1.499 -1.718 4.651) 5.180 3.595 ( -1.499 1.718 4.651) 5.180 3.595 ( 1.520 1.722 4.651) 5.188 3.853 ( -2.710 -2.941 -3.708) 5.453 3.853 ( 1.574 -2.726 -3.708) 4.864 3.853 ( -1.574 2.726 -3.708) 4.864 3.853 ( 2.710 2.941 -3.708) 5.453 4.643 ( -1.579 -1.703 1.793) 2.934 4.643 ( 1.134 -1.612 1.793) 2.665 4.643 ( -1.134 1.612 1.793) 2.665 4.643 ( 1.579 1.703 1.793) 2.934 5.254 ( -2.324 -2.388 0.284) 3.344 5.254 ( 2.227 -2.364 0.284) 3.260 5.254 ( -2.227 2.364 0.284) 3.260 5.254 ( 2.324 2.388 0.284) 3.344 6.907 ( -0.709 -1.488 0.067) 1.650 6.907 ( -0.556 -1.472 0.067) 1.575 6.907 ( 0.556 1.472 0.067) 1.575 6.907 ( 0.709 1.488 0.067) 1.650 7.362 ( -2.328 -2.926 1.058) 3.886 7.362 ( 2.140 -2.890 1.058) 3.748 7.362 ( -2.140 2.890 1.058) 3.748 7.362 ( 2.328 2.926 1.058) 3.886 7.498 ( -2.306 -1.841 -0.057) 2.952 7.498 ( -1.034 -1.526 -0.057) 1.844 7.498 ( 1.034 1.526 -0.057) 1.844 7.498 ( 2.306 1.841 -0.057) 2.952 7.981 ( -1.786 -1.445 -2.430) 3.344 7.981 ( 1.786 -1.445 -2.430) 3.344 7.981 ( -1.786 1.445 -2.430) 3.344 7.981 ( 1.786 1.445 -2.430) 3.344 ======================= Grid point 412 (45/45) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.907 ( -0.000 -0.000 -0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( -0.000 -0.000 -0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 3.664 ( -0.000 -0.000 -0.000) 0.000 3.664 ( -0.000 -0.000 -0.000) 0.000 3.664 ( -0.000 -0.000 -0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24576 10.0 575.752 575.752 575.752 0.000 0.000 0.000 3/24576 20.0 90.089 90.089 90.089 0.000 0.000 0.000 3/24576 30.0 36.035 36.035 36.035 0.000 0.000 0.000 3/24576 40.0 19.620 19.620 19.620 0.000 0.000 0.000 3/24576 50.0 12.740 12.740 12.740 0.000 0.000 0.000 3/24576 60.0 9.214 9.214 9.214 0.000 0.000 0.000 3/24576 70.0 7.146 7.146 7.146 0.000 0.000 0.000 3/24576 80.0 5.814 5.814 5.814 0.000 0.000 0.000 3/24576 90.0 4.895 4.895 4.895 0.000 0.000 0.000 3/24576 100.0 4.227 4.227 4.227 0.000 0.000 0.000 3/24576 110.0 3.722 3.722 3.722 0.000 0.000 0.000 3/24576 120.0 3.327 3.327 3.327 0.000 0.000 0.000 3/24576 130.0 3.010 3.010 3.010 0.000 0.000 0.000 3/24576 140.0 2.750 2.750 2.750 0.000 0.000 0.000 3/24576 150.0 2.533 2.533 2.533 0.000 0.000 0.000 3/24576 160.0 2.348 2.348 2.348 0.000 0.000 0.000 3/24576 170.0 2.190 2.190 2.190 0.000 0.000 0.000 3/24576 180.0 2.053 2.053 2.053 0.000 0.000 0.000 3/24576 190.0 1.932 1.932 1.932 0.000 0.000 0.000 3/24576 200.0 1.825 1.825 1.825 0.000 0.000 0.000 3/24576 210.0 1.730 1.730 1.730 0.000 0.000 0.000 3/24576 220.0 1.644 1.644 1.644 0.000 0.000 0.000 3/24576 230.0 1.567 1.567 1.567 0.000 0.000 0.000 3/24576 240.0 1.497 1.497 1.497 0.000 0.000 0.000 3/24576 250.0 1.433 1.433 1.433 0.000 0.000 0.000 3/24576 260.0 1.375 1.375 1.375 0.000 0.000 0.000 3/24576 270.0 1.321 1.321 1.321 0.000 0.000 0.000 3/24576 280.0 1.271 1.271 1.271 0.000 0.000 0.000 3/24576 290.0 1.225 1.225 1.225 0.000 0.000 0.000 3/24576 300.0 1.182 1.182 1.182 0.000 0.000 0.000 3/24576 310.0 1.143 1.143 1.143 0.000 0.000 0.000 3/24576 320.0 1.106 1.106 1.106 0.000 0.000 0.000 3/24576 330.0 1.071 1.071 1.071 0.000 0.000 0.000 3/24576 340.0 1.038 1.038 1.038 0.000 0.000 0.000 3/24576 350.0 1.008 1.008 1.008 0.000 0.000 0.000 3/24576 360.0 0.979 0.979 0.979 0.000 0.000 0.000 3/24576 370.0 0.952 0.952 0.952 0.000 0.000 0.000 3/24576 380.0 0.926 0.926 0.926 0.000 0.000 0.000 3/24576 390.0 0.901 0.901 0.901 0.000 0.000 0.000 3/24576 400.0 0.878 0.878 0.878 0.000 0.000 0.000 3/24576 410.0 0.856 0.856 0.856 0.000 0.000 0.000 3/24576 420.0 0.836 0.836 0.836 0.000 0.000 0.000 3/24576 430.0 0.816 0.816 0.816 0.000 0.000 0.000 3/24576 440.0 0.797 0.797 0.797 0.000 0.000 0.000 3/24576 450.0 0.779 0.779 0.779 0.000 0.000 0.000 3/24576 460.0 0.762 0.762 0.762 0.000 0.000 0.000 3/24576 470.0 0.745 0.745 0.745 0.000 0.000 0.000 3/24576 480.0 0.729 0.729 0.729 0.000 0.000 0.000 3/24576 490.0 0.714 0.714 0.714 0.000 0.000 0.000 3/24576 500.0 0.700 0.700 0.700 0.000 0.000 0.000 3/24576 510.0 0.686 0.686 0.686 0.000 0.000 0.000 3/24576 520.0 0.672 0.672 0.672 0.000 0.000 0.000 3/24576 530.0 0.660 0.660 0.660 0.000 0.000 0.000 3/24576 540.0 0.647 0.647 0.647 0.000 0.000 0.000 3/24576 550.0 0.635 0.635 0.635 0.000 0.000 0.000 3/24576 560.0 0.624 0.624 0.624 0.000 0.000 0.000 3/24576 570.0 0.613 0.613 0.613 0.000 0.000 0.000 3/24576 580.0 0.602 0.602 0.602 0.000 0.000 0.000 3/24576 590.0 0.592 0.592 0.592 0.000 0.000 0.000 3/24576 600.0 0.582 0.582 0.582 0.000 0.000 0.000 3/24576 610.0 0.572 0.572 0.572 0.000 0.000 0.000 3/24576 620.0 0.563 0.563 0.563 0.000 0.000 0.000 3/24576 630.0 0.554 0.554 0.554 0.000 0.000 0.000 3/24576 640.0 0.545 0.545 0.545 0.000 0.000 0.000 3/24576 650.0 0.537 0.537 0.537 0.000 0.000 0.000 3/24576 660.0 0.529 0.529 0.529 0.000 0.000 0.000 3/24576 670.0 0.521 0.521 0.521 0.000 0.000 0.000 3/24576 680.0 0.513 0.513 0.513 0.000 0.000 0.000 3/24576 690.0 0.505 0.505 0.505 0.000 0.000 0.000 3/24576 700.0 0.498 0.498 0.498 0.000 0.000 0.000 3/24576 710.0 0.491 0.491 0.491 0.000 0.000 0.000 3/24576 720.0 0.484 0.484 0.484 0.000 0.000 0.000 3/24576 730.0 0.478 0.478 0.478 0.000 0.000 0.000 3/24576 740.0 0.471 0.471 0.471 0.000 0.000 0.000 3/24576 750.0 0.465 0.465 0.465 0.000 0.000 0.000 3/24576 760.0 0.459 0.459 0.459 0.000 0.000 0.000 3/24576 770.0 0.453 0.453 0.453 0.000 0.000 0.000 3/24576 780.0 0.447 0.447 0.447 0.000 0.000 0.000 3/24576 790.0 0.441 0.441 0.441 0.000 0.000 0.000 3/24576 800.0 0.436 0.436 0.436 0.000 0.000 0.000 3/24576 810.0 0.430 0.430 0.430 0.000 0.000 0.000 3/24576 820.0 0.425 0.425 0.425 0.000 0.000 0.000 3/24576 830.0 0.420 0.420 0.420 0.000 0.000 0.000 3/24576 840.0 0.415 0.415 0.415 0.000 0.000 0.000 3/24576 850.0 0.410 0.410 0.410 0.000 0.000 0.000 3/24576 860.0 0.405 0.405 0.405 0.000 0.000 0.000 3/24576 870.0 0.400 0.400 0.400 0.000 0.000 0.000 3/24576 880.0 0.396 0.396 0.396 0.000 0.000 0.000 3/24576 890.0 0.391 0.391 0.391 0.000 0.000 0.000 3/24576 900.0 0.387 0.387 0.387 0.000 0.000 0.000 3/24576 910.0 0.383 0.383 0.383 0.000 0.000 0.000 3/24576 920.0 0.378 0.378 0.378 0.000 0.000 0.000 3/24576 930.0 0.374 0.374 0.374 0.000 0.000 0.000 3/24576 940.0 0.370 0.370 0.370 0.000 0.000 0.000 3/24576 950.0 0.367 0.367 0.367 0.000 0.000 0.000 3/24576 960.0 0.363 0.363 0.363 0.000 0.000 0.000 3/24576 970.0 0.359 0.359 0.359 0.000 0.000 0.000 3/24576 980.0 0.355 0.355 0.355 0.000 0.000 0.000 3/24576 990.0 0.352 0.352 0.352 0.000 0.000 0.000 3/24576 1000.0 0.348 0.348 0.348 0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|