----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:49:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.806132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.783851029999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14992485093761 15.999 2 O 0.50000000000000 0.00000000000000 0.14992485093761 15.999 3 O 0.00000000000000 0.50000000000000 0.85007514906239 15.999 4 O 0.50000000000000 0.00000000000000 0.85007514906239 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.71968397187153 208.980 6 Bi 0.50000000000000 0.50000000000000 0.28031602812847 208.980 *7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.806132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.783851029999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14992485093761 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.14992485093761 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.85007514906239 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.85007514906239 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.71968397187153 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.28031602812847 208.980 > 6 *7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.418396030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.418396030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.567702059999998 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07496242546880 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07496242546880 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07496242546880 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07496242546880 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07496242546880 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07496242546880 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07496242546880 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07496242546880 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07496242546880 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57496242546880 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57496242546880 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57496242546880 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57496242546880 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57496242546880 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57496242546880 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57496242546880 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57496242546880 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57496242546880 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07496242546880 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.07496242546880 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.07496242546880 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.07496242546880 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.07496242546880 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.07496242546880 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.07496242546880 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.07496242546880 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.07496242546880 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.57496242546880 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.57496242546880 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.57496242546880 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.57496242546880 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.57496242546880 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.57496242546880 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.57496242546880 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.57496242546880 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.57496242546880 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.42503757453120 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.42503757453120 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.42503757453120 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.42503757453120 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.42503757453120 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.42503757453120 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.42503757453120 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.42503757453120 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.42503757453120 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.92503757453120 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.92503757453120 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.92503757453120 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.92503757453120 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.92503757453120 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.92503757453120 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.92503757453120 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.92503757453120 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.92503757453120 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.42503757453120 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.42503757453120 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.42503757453120 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.42503757453120 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.42503757453120 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.42503757453120 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.42503757453120 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.42503757453120 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.42503757453120 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.92503757453120 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.92503757453120 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.92503757453120 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.92503757453120 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.92503757453120 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.92503757453120 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.92503757453120 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.92503757453120 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.92503757453120 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.35984198593576 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.35984198593576 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.35984198593576 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.35984198593576 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.35984198593576 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.35984198593576 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.35984198593576 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.35984198593576 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.35984198593576 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.85984198593576 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.85984198593576 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.85984198593576 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.85984198593576 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.85984198593576 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.85984198593576 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.85984198593576 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.85984198593576 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.85984198593576 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.14015801406424 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.14015801406424 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.14015801406424 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.14015801406424 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.14015801406424 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.14015801406424 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.14015801406424 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.14015801406424 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.14015801406424 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.64015801406424 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.64015801406424 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.64015801406424 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.64015801406424 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.64015801406424 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.64015801406424 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.64015801406424 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.64015801406424 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.64015801406424 208.980 > 6 *109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 7 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 7 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 7 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 7 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 7 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 7 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 7 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 7 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 7 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 7 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 7 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 7 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 7 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 7 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 7 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 7 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 7 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9444025 0.0000000 0.0000000 0.0000000 5.9444025 0.0000000 0.0000000 0.0000000 5.6274398 -------------------------- Born effective charges -------------------------- 1 O -3.6711082 0.0000000 0.0000000 0.0000000 -2.1066280 0.0000000 0.0000000 0.0000000 -2.1495542 2 O -2.1066280 0.0000000 0.0000000 0.0000000 -3.6711082 0.0000000 0.0000000 0.0000000 -2.1495542 3 O -3.6711082 0.0000000 0.0000000 0.0000000 -2.1066280 0.0000000 0.0000000 0.0000000 -2.1495542 4 O -2.1066280 0.0000000 0.0000000 0.0000000 -3.6711082 0.0000000 0.0000000 0.0000000 -2.1495542 5 Bi 4.9293465 0.0000000 0.0000000 0.0000000 4.9293465 0.0000000 0.0000000 0.0000000 2.5928267 6 Bi 4.9293465 0.0000000 0.0000000 0.0000000 4.9293465 0.0000000 0.0000000 0.0000000 2.5928267 7 Lu 3.6500969 0.0000000 0.0000000 0.0000000 3.6500969 0.0000000 0.0000000 0.0000000 5.2051933 8 Cl -1.9533177 0.0000000 0.0000000 0.0000000 -1.9533177 0.0000000 0.0000000 0.0000000 -1.7926299 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.359 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.370 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:49:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:49:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.806132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.783851029999999 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14992485093761 15.999 2 O 0.50000000000000 0.00000000000000 0.14992485093761 15.999 3 O 0.00000000000000 0.50000000000000 0.85007514906239 15.999 4 O 0.50000000000000 0.00000000000000 0.85007514906239 15.999 5 Bi 0.50000000000000 0.50000000000000 0.71968397187153 208.980 6 Bi 0.50000000000000 0.50000000000000 0.28031602812847 208.980 7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.418396030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.418396030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.567702059999998 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07496242546880 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07496242546880 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07496242546880 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07496242546880 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07496242546880 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07496242546880 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07496242546880 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07496242546880 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07496242546880 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57496242546880 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57496242546880 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57496242546880 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57496242546880 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57496242546880 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57496242546880 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57496242546880 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57496242546880 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57496242546880 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07496242546880 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07496242546880 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07496242546880 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07496242546880 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07496242546880 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07496242546880 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07496242546880 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07496242546880 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07496242546880 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57496242546880 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57496242546880 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57496242546880 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57496242546880 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57496242546880 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57496242546880 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57496242546880 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57496242546880 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57496242546880 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42503757453120 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42503757453120 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42503757453120 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42503757453120 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42503757453120 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42503757453120 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42503757453120 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42503757453120 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42503757453120 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92503757453120 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92503757453120 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92503757453120 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92503757453120 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92503757453120 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92503757453120 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92503757453120 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92503757453120 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92503757453120 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42503757453120 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42503757453120 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42503757453120 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42503757453120 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42503757453120 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42503757453120 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42503757453120 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42503757453120 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42503757453120 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92503757453120 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92503757453120 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92503757453120 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92503757453120 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92503757453120 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92503757453120 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92503757453120 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92503757453120 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92503757453120 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.35984198593576 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.35984198593576 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.35984198593576 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.35984198593576 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.35984198593576 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.35984198593576 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.35984198593576 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.35984198593576 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.35984198593576 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.85984198593576 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.85984198593576 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.85984198593576 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.85984198593576 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.85984198593576 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.85984198593576 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.85984198593576 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.85984198593576 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.85984198593576 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14015801406424 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14015801406424 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14015801406424 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14015801406424 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14015801406424 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14015801406424 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14015801406424 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14015801406424 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14015801406424 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64015801406424 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64015801406424 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64015801406424 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64015801406424 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64015801406424 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64015801406424 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64015801406424 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64015801406424 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64015801406424 208.980 > 91 109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 109 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 109 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 109 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 109 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 109 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 109 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 109 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 109 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 109 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 109 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 109 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 109 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 109 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 109 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 109 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 109 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 109 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9444025 0.0000000 0.0000000 0.0000000 5.9444025 0.0000000 0.0000000 0.0000000 5.6274398 -------------------------- Born effective charges -------------------------- 1 O -3.6711082 0.0000000 0.0000000 0.0000000 -2.1066280 0.0000000 0.0000000 0.0000000 -2.1495542 2 O -2.1066280 0.0000000 0.0000000 0.0000000 -3.6711082 0.0000000 0.0000000 0.0000000 -2.1495542 3 O -3.6711082 0.0000000 0.0000000 0.0000000 -2.1066280 0.0000000 0.0000000 0.0000000 -2.1495542 4 O -2.1066280 0.0000000 0.0000000 0.0000000 -3.6711082 0.0000000 0.0000000 0.0000000 -2.1495542 5 Bi 4.9293465 0.0000000 0.0000000 0.0000000 4.9293465 0.0000000 0.0000000 0.0000000 2.5928267 6 Bi 4.9293465 0.0000000 0.0000000 0.0000000 4.9293465 0.0000000 0.0000000 0.0000000 2.5928267 7 Lu 3.6500969 0.0000000 0.0000000 0.0000000 3.6500969 0.0000000 0.0000000 0.0000000 5.2051933 8 Cl -1.9533177 0.0000000 0.0000000 0.0000000 -1.9533177 0.0000000 0.0000000 0.0000000 -1.7926299 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 10:49:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.806132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.783851029999999 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14992485093761 15.999 2 O 0.50000000000000 0.00000000000000 0.14992485093761 15.999 3 O 0.00000000000000 0.50000000000000 0.85007514906239 15.999 4 O 0.50000000000000 0.00000000000000 0.85007514906239 15.999 5 Bi 0.50000000000000 0.50000000000000 0.71968397187153 208.980 6 Bi 0.50000000000000 0.50000000000000 0.28031602812847 208.980 7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.418396030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.418396030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.567702059999998 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07496242546880 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07496242546880 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07496242546880 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07496242546880 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07496242546880 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07496242546880 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07496242546880 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07496242546880 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07496242546880 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57496242546880 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57496242546880 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57496242546880 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57496242546880 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57496242546880 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57496242546880 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57496242546880 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57496242546880 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57496242546880 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07496242546880 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07496242546880 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07496242546880 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07496242546880 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07496242546880 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07496242546880 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07496242546880 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07496242546880 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07496242546880 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57496242546880 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57496242546880 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57496242546880 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57496242546880 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57496242546880 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57496242546880 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57496242546880 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57496242546880 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57496242546880 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42503757453120 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42503757453120 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42503757453120 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42503757453120 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42503757453120 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42503757453120 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42503757453120 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42503757453120 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42503757453120 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92503757453120 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92503757453120 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92503757453120 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92503757453120 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92503757453120 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92503757453120 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92503757453120 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92503757453120 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92503757453120 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42503757453120 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42503757453120 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42503757453120 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42503757453120 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42503757453120 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42503757453120 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42503757453120 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42503757453120 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42503757453120 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92503757453120 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92503757453120 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92503757453120 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92503757453120 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92503757453120 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92503757453120 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92503757453120 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92503757453120 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92503757453120 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.35984198593576 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.35984198593576 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.35984198593576 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.35984198593576 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.35984198593576 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.35984198593576 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.35984198593576 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.35984198593576 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.35984198593576 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.85984198593576 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.85984198593576 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.85984198593576 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.85984198593576 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.85984198593576 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.85984198593576 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.85984198593576 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.85984198593576 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.85984198593576 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14015801406424 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14015801406424 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14015801406424 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14015801406424 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14015801406424 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14015801406424 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14015801406424 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14015801406424 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14015801406424 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64015801406424 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64015801406424 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64015801406424 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64015801406424 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64015801406424 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64015801406424 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64015801406424 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64015801406424 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64015801406424 208.980 > 91 109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 109 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 109 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 109 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 109 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 109 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 109 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 109 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 109 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 109 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 109 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 109 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 109 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 109 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 109 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 109 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 109 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 109 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9444025 0.0000000 0.0000000 0.0000000 5.9444025 0.0000000 0.0000000 0.0000000 5.6274398 -------------------------- Born effective charges -------------------------- 1 O -3.6711082 0.0000000 0.0000000 0.0000000 -2.1066280 0.0000000 0.0000000 0.0000000 -2.1495542 2 O -2.1066280 0.0000000 0.0000000 0.0000000 -3.6711082 0.0000000 0.0000000 0.0000000 -2.1495542 3 O -3.6711082 0.0000000 0.0000000 0.0000000 -2.1066280 0.0000000 0.0000000 0.0000000 -2.1495542 4 O -2.1066280 0.0000000 0.0000000 0.0000000 -3.6711082 0.0000000 0.0000000 0.0000000 -2.1495542 5 Bi 4.9293465 0.0000000 0.0000000 0.0000000 4.9293465 0.0000000 0.0000000 0.0000000 2.5928267 6 Bi 4.9293465 0.0000000 0.0000000 0.0000000 4.9293465 0.0000000 0.0000000 0.0000000 2.5928267 7 Lu 3.6500969 0.0000000 0.0000000 0.0000000 3.6500969 0.0000000 0.0000000 0.0000000 5.2051933 8 Cl -1.9533177 0.0000000 0.0000000 0.0000000 -1.9533177 0.0000000 0.0000000 0.0000000 -1.7926299 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 112 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 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 9.611 ( 0.000 0.000 0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 13.605 ( 0.000 0.000 0.000) 0.000 14.478 ( 0.000 0.000 0.000) 0.000 14.478 ( 0.000 0.000 0.000) 0.000 14.708 ( 0.000 0.000 0.000) 0.000 14.708 ( 0.000 0.000 0.000) 0.000 16.766 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 16.820 0.000 0.000) 16.820 0.642 ( 30.376 0.000 0.000) 30.376 0.913 ( 43.947 0.000 0.000) 43.947 1.791 ( 4.287 0.000 0.000) 4.287 1.893 ( 13.783 0.000 0.000) 13.783 3.108 ( -0.306 0.000 0.000) 0.306 3.154 ( 1.582 0.000 0.000) 1.582 3.191 ( 5.323 0.000 0.000) 5.323 3.257 ( 0.660 0.000 0.000) 0.660 3.834 ( 2.542 0.000 0.000) 2.542 3.919 ( 3.120 0.000 0.000) 3.120 5.652 ( -13.830 0.000 0.000) 13.830 8.653 ( 12.928 0.000 0.000) 12.928 9.118 ( 13.381 0.000 0.000) 13.381 9.168 ( 15.740 0.000 0.000) 15.740 9.585 ( -1.529 0.000 0.000) 1.529 12.248 ( 4.213 0.000 0.000) 4.213 12.711 ( -6.514 0.000 0.000) 6.514 13.594 ( -0.899 0.000 0.000) 0.899 14.437 ( -4.107 0.000 0.000) 4.107 14.545 ( 6.301 0.000 0.000) 6.301 14.683 ( -2.427 0.000 0.000) 2.427 16.658 ( -9.590 0.000 0.000) 9.590 17.039 ( -1.364 0.000 0.000) 1.364 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 19.547 0.000 0.000) 19.547 1.206 ( 25.090 0.000 0.000) 25.090 1.749 ( 37.934 0.000 0.000) 37.934 1.901 ( 6.047 0.000 0.000) 6.047 2.252 ( 20.419 0.000 0.000) 20.419 3.087 ( -1.632 0.000 0.000) 1.632 3.210 ( 3.756 0.000 0.000) 3.756 3.276 ( 1.179 0.000 0.000) 1.179 3.314 ( 6.280 0.000 0.000) 6.280 3.899 ( 3.672 0.000 0.000) 3.672 4.037 ( 8.893 0.000 0.000) 8.893 5.310 ( -18.448 0.000 0.000) 18.448 9.024 ( 23.074 0.000 0.000) 23.074 9.309 ( -6.588 0.000 0.000) 6.588 9.504 ( 24.260 0.000 0.000) 24.260 9.758 ( 21.205 0.000 0.000) 21.205 12.360 ( 6.440 0.000 0.000) 6.440 12.546 ( -9.166 0.000 0.000) 9.166 13.580 ( -0.112 0.000 0.000) 0.112 14.312 ( -8.200 0.000 0.000) 8.200 14.611 ( -4.703 0.000 0.000) 4.703 14.713 ( 9.757 0.000 0.000) 9.757 16.414 ( -13.931 0.000 0.000) 13.931 16.965 ( -6.118 0.000 0.000) 6.118 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 20.289 0.000 0.000) 20.289 1.649 ( 18.749 0.000 0.000) 18.749 2.020 ( 5.454 0.000 0.000) 5.454 2.398 ( 24.748 0.000 0.000) 24.748 2.666 ( 19.264 0.000 0.000) 19.264 3.046 ( -2.353 0.000 0.000) 2.353 3.297 ( 4.621 0.000 0.000) 4.621 3.297 ( 0.595 0.000 0.000) 0.595 3.457 ( 9.048 0.000 0.000) 9.048 3.975 ( 3.828 0.000 0.000) 3.828 4.269 ( 13.369 0.000 0.000) 13.369 4.960 ( -14.853 0.000 0.000) 14.853 9.061 ( -16.082 0.000 0.000) 16.082 9.552 ( 28.255 0.000 0.000) 28.255 10.070 ( 30.970 0.000 0.000) 30.970 10.223 ( 22.350 0.000 0.000) 22.350 12.360 ( -8.909 0.000 0.000) 8.909 12.486 ( 5.492 0.000 0.000) 5.492 13.609 ( 3.421 0.000 0.000) 3.421 14.106 ( -12.223 0.000 0.000) 12.223 14.496 ( -6.585 0.000 0.000) 6.585 14.921 ( 10.416 0.000 0.000) 10.416 16.109 ( -16.061 0.000 0.000) 16.061 16.800 ( -9.783 0.000 0.000) 9.783 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 19.904 0.000 0.000) 19.904 1.968 ( 12.905 0.000 0.000) 12.905 2.115 ( 3.873 0.000 0.000) 3.873 2.714 ( 7.474 0.000 0.000) 7.474 2.977 ( 10.215 0.000 0.000) 10.215 2.994 ( -2.666 0.000 0.000) 2.666 3.290 ( -1.279 0.000 0.000) 1.279 3.389 ( 4.344 0.000 0.000) 4.344 3.695 ( 12.565 0.000 0.000) 12.565 4.071 ( 6.719 0.000 0.000) 6.719 4.542 ( 12.877 0.000 0.000) 12.877 4.756 ( -4.695 0.000 0.000) 4.695 8.700 ( -18.716 0.000 0.000) 18.716 10.125 ( 27.410 0.000 0.000) 27.410 10.623 ( 16.926 0.000 0.000) 16.926 10.724 ( 32.945 0.000 0.000) 32.945 12.191 ( -7.707 0.000 0.000) 7.707 12.569 ( 2.631 0.000 0.000) 2.631 13.727 ( 8.196 0.000 0.000) 8.196 13.820 ( -15.897 0.000 0.000) 15.897 14.351 ( -7.558 0.000 0.000) 7.558 15.119 ( 8.865 0.000 0.000) 8.865 15.775 ( -16.731 0.000 0.000) 16.731 16.590 ( -10.489 0.000 0.000) 10.489 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 17.281 0.000 0.000) 17.281 2.176 ( 2.204 0.000 0.000) 2.204 2.176 ( 7.800 0.000 0.000) 7.800 2.776 ( 0.369 0.000 0.000) 0.369 2.942 ( -2.351 0.000 0.000) 2.351 3.042 ( -3.062 0.000 0.000) 3.062 3.279 ( 0.655 0.000 0.000) 0.655 3.465 ( 3.063 0.000 0.000) 3.063 3.862 ( 3.849 0.000 0.000) 3.849 4.275 ( 11.972 0.000 0.000) 11.972 4.756 ( 3.366 0.000 0.000) 3.366 4.765 ( 8.729 0.000 0.000) 8.729 8.346 ( -15.245 0.000 0.000) 15.245 10.618 ( 20.360 0.000 0.000) 20.360 10.902 ( 10.626 0.000 0.000) 10.626 11.367 ( 29.661 0.000 0.000) 29.661 12.053 ( -5.770 0.000 0.000) 5.770 12.599 ( 0.658 0.000 0.000) 0.658 13.473 ( -17.913 0.000 0.000) 17.913 13.921 ( 10.241 0.000 0.000) 10.241 14.203 ( -6.622 0.000 0.000) 6.622 15.269 ( 5.788 0.000 0.000) 5.788 15.450 ( -14.812 0.000 0.000) 14.812 16.398 ( -8.013 0.000 0.000) 8.013 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 8.102 0.000 0.000) 8.102 2.205 ( 0.705 0.000 0.000) 0.705 2.283 ( 2.707 0.000 0.000) 2.707 2.771 ( -0.389 0.000 0.000) 0.389 2.906 ( -1.014 0.000 0.000) 1.014 2.951 ( -3.680 0.000 0.000) 3.680 3.289 ( 0.125 0.000 0.000) 0.125 3.508 ( 1.100 0.000 0.000) 1.100 3.898 ( 0.567 0.000 0.000) 0.567 4.464 ( 5.321 0.000 0.000) 5.321 4.827 ( 2.397 0.000 0.000) 2.397 4.884 ( 2.982 0.000 0.000) 2.982 8.124 ( -5.931 0.000 0.000) 5.931 10.910 ( 7.663 0.000 0.000) 7.663 11.049 ( 3.741 0.000 0.000) 3.741 11.854 ( 15.518 0.000 0.000) 15.518 11.969 ( -2.294 0.000 0.000) 2.294 12.605 ( 0.066 0.000 0.000) 0.066 13.150 ( -11.346 0.000 0.000) 11.346 14.096 ( 5.519 0.000 0.000) 5.519 14.103 ( -2.775 0.000 0.000) 2.775 15.216 ( -6.943 0.000 0.000) 6.943 15.348 ( 1.988 0.000 0.000) 1.988 16.283 ( -3.013 0.000 0.000) 3.013 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 12.295 12.295 0.000) 17.388 0.559 ( 13.338 13.338 0.000) 18.862 1.441 ( 32.922 32.922 0.000) 46.558 1.880 ( 6.351 6.351 0.000) 8.982 1.983 ( 10.307 10.307 0.000) 14.577 3.090 ( -1.919 -1.919 0.000) 2.714 3.172 ( 2.843 2.843 0.000) 4.020 3.263 ( 0.597 0.597 0.000) 0.844 3.281 ( 7.035 7.035 0.000) 9.949 3.885 ( 3.226 3.226 0.000) 4.562 3.940 ( 2.555 2.555 0.000) 3.614 5.539 ( -10.646 -10.646 0.000) 15.056 8.507 ( -0.742 -0.742 0.000) 1.049 8.882 ( -5.022 -5.022 0.000) 7.102 9.544 ( -3.463 -3.463 0.000) 4.897 9.650 ( 27.574 27.574 0.000) 38.995 12.402 ( 9.457 9.457 0.000) 13.375 12.653 ( -5.260 -5.260 0.000) 7.438 13.553 ( -2.950 -2.950 0.000) 4.172 14.306 ( -8.512 -8.512 0.000) 12.038 14.544 ( -7.935 -7.935 0.000) 11.221 14.696 ( 10.282 10.282 0.000) 14.541 16.579 ( -7.769 -7.769 0.000) 10.987 17.173 ( 5.015 5.015 0.000) 7.092 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 17.787 7.763 0.000) 19.407 1.027 ( 26.644 -7.288 0.000) 27.623 2.006 ( 6.366 9.517 0.000) 11.450 2.088 ( 29.910 24.260 0.000) 38.512 2.294 ( 18.648 4.268 0.000) 19.131 3.051 ( -1.767 -2.611 0.000) 3.153 3.245 ( 4.183 3.421 0.000) 5.404 3.281 ( 1.086 0.432 0.000) 1.169 3.432 ( 7.060 10.140 0.000) 12.356 3.948 ( 3.372 3.514 0.000) 4.870 4.040 ( 7.777 1.152 0.000) 7.862 5.256 ( -16.178 -5.345 0.000) 17.038 8.713 ( 18.825 -21.521 0.000) 28.592 8.926 ( 7.933 -23.666 0.000) 24.960 9.423 ( -7.530 -3.426 0.000) 8.273 10.223 ( 27.619 26.891 0.000) 38.548 12.524 ( -6.830 -1.549 0.000) 7.003 12.574 ( 7.555 16.764 0.000) 18.388 13.500 ( -1.892 -7.693 0.000) 7.923 14.113 ( -10.816 -14.763 0.000) 18.302 14.400 ( -7.029 -15.546 0.000) 17.062 14.924 ( 11.958 15.705 0.000) 19.740 16.365 ( -12.802 -5.430 0.000) 13.906 17.178 ( -3.648 15.077 0.000) 15.512 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 19.466 5.426 0.000) 20.208 1.530 ( 22.180 -7.554 0.000) 23.431 2.133 ( 5.943 10.399 0.000) 11.978 2.597 ( 18.807 15.307 0.000) 24.249 2.680 ( 18.224 1.297 0.000) 18.270 3.027 ( -0.350 -1.018 0.000) 1.076 3.301 ( 0.685 0.399 0.000) 0.793 3.336 ( 4.654 3.811 0.000) 6.015 3.565 ( 7.180 9.771 0.000) 12.125 4.021 ( 3.853 4.106 0.000) 5.630 4.257 ( 13.027 -0.842 0.000) 13.054 4.937 ( -14.094 -2.344 0.000) 14.287 9.003 ( -8.016 -9.246 0.000) 12.238 9.189 ( 26.805 -30.058 0.000) 40.274 9.398 ( 11.871 -32.167 0.000) 34.288 10.735 ( 22.756 19.403 0.000) 29.905 12.398 ( -5.398 4.832 0.000) 7.245 12.696 ( 4.132 16.973 0.000) 17.469 13.497 ( 1.908 -11.367 0.000) 11.526 13.863 ( -14.008 -19.476 0.000) 23.991 14.249 ( -7.775 -18.713 0.000) 20.264 15.168 ( 11.871 19.598 0.000) 22.913 16.079 ( -15.156 -3.476 0.000) 15.549 17.055 ( -7.885 20.211 0.000) 21.695 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 19.529 4.309 0.000) 19.998 1.909 ( 15.260 -3.891 0.000) 15.748 2.241 ( 4.678 11.614 0.000) 12.521 2.813 ( 4.073 6.167 0.000) 7.390 2.976 ( 9.707 -0.185 0.000) 9.709 3.034 ( 0.127 5.352 0.000) 5.353 3.300 ( -0.740 1.035 0.000) 1.273 3.424 ( 3.959 3.706 0.000) 5.423 3.748 ( 9.596 4.787 0.000) 10.724 4.125 ( 7.484 5.308 0.000) 9.175 4.528 ( 12.904 -1.166 0.000) 12.957 4.737 ( -4.894 -1.846 0.000) 5.231 8.705 ( -17.660 0.214 0.000) 17.661 9.748 ( 27.362 -32.898 0.000) 42.789 9.775 ( 21.278 -49.062 0.000) 53.477 11.141 ( 17.496 5.787 0.000) 18.428 12.312 ( -2.978 13.537 0.000) 13.860 12.738 ( 0.488 12.105 0.000) 12.115 13.548 ( -16.993 -22.553 0.000) 28.238 13.556 ( 2.198 -17.768 0.000) 17.903 14.110 ( -4.622 -16.024 0.000) 16.677 15.390 ( 9.859 22.201 0.000) 24.292 15.766 ( -15.533 -1.275 0.000) 15.585 16.882 ( -8.737 23.595 0.000) 25.160 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 17.257 3.958 0.000) 17.705 2.149 ( 8.633 -1.349 0.000) 8.738 2.320 ( 3.043 13.186 0.000) 13.533 2.853 ( 1.205 4.034 0.000) 4.210 3.006 ( -2.681 7.963 0.000) 8.403 3.037 ( -2.955 -0.473 0.000) 2.993 3.296 ( 0.596 1.614 0.000) 1.720 3.492 ( 2.695 2.883 0.000) 3.946 3.881 ( 3.463 1.760 0.000) 3.884 4.331 ( 11.276 5.282 0.000) 12.452 4.731 ( 3.114 -2.443 0.000) 3.958 4.753 ( 8.837 -1.038 0.000) 8.898 8.363 ( -14.935 1.331 0.000) 14.994 10.177 ( 17.201 -49.980 0.000) 52.857 10.251 ( 21.365 -32.408 0.000) 38.817 11.445 ( 12.390 -13.244 0.000) 18.137 12.287 ( 0.932 22.795 0.000) 22.814 12.739 ( 0.099 8.764 0.000) 8.765 13.188 ( -18.085 -23.230 0.000) 29.440 13.514 ( -6.209 -35.159 0.000) 35.704 14.116 ( 4.821 -5.515 0.000) 7.324 15.469 ( -13.224 1.718 0.000) 13.335 15.556 ( 6.374 23.767 0.000) 24.607 16.722 ( -6.645 26.054 0.000) 26.888 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 8.760 4.508 0.000) 9.852 2.263 ( 2.752 -0.595 0.000) 2.816 2.358 ( 0.570 14.090 0.000) 14.102 2.886 ( 2.225 5.455 0.000) 5.891 2.943 ( -3.234 7.529 0.000) 8.194 2.945 ( -3.803 -0.498 0.000) 3.835 3.304 ( 0.071 1.421 0.000) 1.423 3.530 ( 0.977 2.343 0.000) 2.539 3.917 ( 0.655 1.711 0.000) 1.832 4.507 ( 4.941 4.097 0.000) 6.419 4.800 ( 2.354 -2.729 0.000) 3.604 4.874 ( 3.050 -0.861 0.000) 3.169 8.145 ( -5.847 1.592 0.000) 6.060 10.425 ( 6.567 -45.693 0.000) 46.163 10.563 ( 8.403 -30.502 0.000) 31.638 11.623 ( 4.676 -28.853 0.000) 29.230 12.357 ( 4.927 28.273 0.000) 28.699 12.749 ( 0.597 10.187 0.000) 10.205 12.861 ( -11.920 -22.744 0.000) 25.678 13.382 ( -4.694 -48.141 0.000) 48.370 14.226 ( 4.019 -2.718 0.000) 4.851 15.265 ( -5.908 4.855 0.000) 7.647 15.643 ( 2.182 24.494 0.000) 24.591 16.627 ( -2.476 27.449 0.000) 27.560 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 14.068 14.068 0.000) 19.895 1.092 ( 13.382 13.382 0.000) 18.925 2.223 ( 10.178 10.178 0.000) 14.395 2.443 ( 11.116 11.116 0.000) 15.721 2.565 ( 21.067 21.067 0.000) 29.794 3.010 ( -0.782 -0.782 0.000) 1.105 3.294 ( 0.928 0.928 0.000) 1.312 3.330 ( 4.658 4.658 0.000) 6.587 3.669 ( 11.555 11.555 0.000) 16.341 3.989 ( 1.846 1.846 0.000) 2.611 4.120 ( 5.977 5.977 0.000) 8.452 5.095 ( -10.364 -10.364 0.000) 14.658 8.446 ( -2.559 -2.559 0.000) 3.619 8.565 ( -10.683 -10.683 0.000) 15.108 9.312 ( -8.240 -8.240 0.000) 11.654 10.674 ( 16.781 16.781 0.000) 23.732 12.516 ( 1.451 1.451 0.000) 2.053 12.905 ( 14.234 14.234 0.000) 20.130 13.294 ( -11.337 -11.337 0.000) 16.033 13.787 ( -17.284 -17.284 0.000) 24.443 14.116 ( -11.962 -11.962 0.000) 16.917 15.261 ( 17.031 17.031 0.000) 24.086 16.202 ( -10.202 -10.202 0.000) 14.428 17.401 ( 5.948 5.948 0.000) 8.412 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 17.313 10.920 0.000) 20.470 1.470 ( 21.346 3.060 0.000) 21.564 2.396 ( 7.422 14.494 0.000) 16.284 2.721 ( 14.690 2.887 0.000) 14.971 2.838 ( 4.434 4.904 0.000) 6.611 3.085 ( 8.810 9.227 0.000) 12.757 3.316 ( 1.079 1.131 0.000) 1.564 3.428 ( 5.124 4.665 0.000) 6.929 3.818 ( 3.246 14.498 0.000) 14.857 4.096 ( 8.186 1.689 0.000) 8.358 4.274 ( 10.031 4.015 0.000) 10.805 4.864 ( -11.380 -4.854 0.000) 12.372 8.508 ( 4.630 -30.368 0.000) 30.719 8.591 ( 15.277 -24.695 0.000) 29.038 9.077 ( -14.824 -7.715 0.000) 16.711 10.904 ( 6.735 -1.446 0.000) 6.889 12.586 ( 4.849 13.172 0.000) 14.036 12.952 ( -11.340 -4.018 0.000) 12.031 13.238 ( 7.109 -2.395 0.000) 7.502 13.417 ( -19.129 -23.990 0.000) 30.683 13.915 ( -7.585 -13.468 0.000) 15.457 15.594 ( 15.486 21.268 0.000) 26.309 15.972 ( -12.129 -6.670 0.000) 13.842 17.432 ( -2.020 14.812 0.000) 14.949 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 18.498 9.011 0.000) 20.576 1.878 ( 17.890 1.819 0.000) 17.982 2.536 ( 6.476 16.331 0.000) 17.568 2.867 ( 0.621 0.268 0.000) 0.676 2.972 ( 8.667 -0.057 0.000) 8.667 3.223 ( 3.197 10.967 0.000) 11.423 3.333 ( 0.535 2.215 0.000) 2.279 3.529 ( 4.151 5.625 0.000) 6.991 3.871 ( 2.788 7.139 0.000) 7.664 4.272 ( 9.510 8.545 0.000) 12.785 4.516 ( 12.538 0.832 0.000) 12.566 4.685 ( -5.337 -3.198 0.000) 6.222 8.673 ( -2.960 -11.191 0.000) 11.576 8.783 ( 0.306 -40.153 0.000) 40.154 8.995 ( 23.180 -37.570 0.000) 44.145 10.976 ( 0.730 -17.611 0.000) 17.626 12.661 ( 0.310 14.712 0.000) 14.716 12.692 ( -12.989 -25.210 0.000) 28.359 13.045 ( -15.442 -23.145 0.000) 27.823 13.286 ( -4.582 1.445 0.000) 4.804 13.860 ( 2.968 -9.961 0.000) 10.394 15.730 ( -11.393 -1.752 0.000) 11.527 15.874 ( 12.025 23.888 0.000) 26.744 17.353 ( -5.131 20.436 0.000) 21.070 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 17.175 8.151 0.000) 19.011 2.166 ( 10.315 3.501 0.000) 10.893 2.654 ( 5.076 18.421 0.000) 19.108 2.887 ( 1.384 0.399 0.000) 1.440 3.033 ( -2.324 0.628 0.000) 2.407 3.235 ( -1.098 12.142 0.000) 12.192 3.342 ( 0.426 2.874 0.000) 2.905 3.585 ( 1.679 5.855 0.000) 6.091 3.925 ( 2.230 2.448 0.000) 3.312 4.475 ( 9.709 8.643 0.000) 12.998 4.661 ( 2.207 -4.430 0.000) 4.950 4.739 ( 8.961 0.320 0.000) 8.967 8.362 ( -15.322 -4.043 0.000) 15.847 9.115 ( 19.856 -51.499 0.000) 55.195 9.470 ( 22.267 -41.803 0.000) 47.363 10.934 ( -4.958 -32.677 0.000) 33.051 12.444 ( -11.265 -42.112 0.000) 43.593 12.500 ( -13.234 -20.692 0.000) 24.562 12.912 ( 0.248 13.038 0.000) 13.040 13.110 ( -10.246 1.247 0.000) 10.321 13.975 ( 6.469 -8.983 0.000) 11.069 15.529 ( -8.138 4.569 0.000) 9.333 16.072 ( 7.442 25.160 0.000) 26.237 17.250 ( -4.565 23.601 0.000) 24.038 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 3.132 4.526 0.000) 5.504 2.324 ( 9.324 8.267 0.000) 12.461 2.727 ( 1.703 20.921 0.000) 20.990 2.914 ( 0.892 0.144 0.000) 0.904 2.941 ( -4.407 0.614 0.000) 4.449 3.208 ( -1.006 14.412 0.000) 14.447 3.345 ( -0.084 2.576 0.000) 2.578 3.607 ( 0.545 5.009 0.000) 5.038 3.955 ( 0.728 1.663 0.000) 1.815 4.623 ( 4.092 7.210 0.000) 8.290 4.719 ( 2.174 -5.234 0.000) 5.667 4.864 ( 3.161 0.331 0.000) 3.178 8.137 ( -6.028 -5.358 0.000) 8.065 9.461 ( 11.308 -45.582 0.000) 46.964 9.819 ( 10.157 -40.690 0.000) 41.939 10.805 ( -5.574 -48.704 0.000) 49.022 12.262 ( -5.582 -55.621 0.000) 55.900 12.291 ( -5.726 -28.508 0.000) 29.078 12.933 ( 0.798 22.972 0.000) 22.986 12.949 ( -4.550 4.204 0.000) 6.194 14.074 ( 2.695 -11.731 0.000) 12.037 15.414 ( -2.954 9.826 0.000) 10.260 16.173 ( 2.494 25.618 0.000) 25.740 17.183 ( -1.773 25.030 0.000) 25.092 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 14.796 14.796 0.000) 20.925 1.658 ( 14.599 14.599 0.000) 20.646 2.675 ( 11.986 11.986 0.000) 16.951 2.810 ( 6.652 6.652 0.000) 9.407 2.862 ( -0.034 -0.034 0.000) 0.048 3.305 ( 9.399 9.399 0.000) 13.292 3.347 ( 1.851 1.851 0.000) 2.618 3.513 ( 3.972 3.972 0.000) 5.618 4.043 ( 0.954 0.954 0.000) 1.349 4.168 ( 12.631 12.631 0.000) 17.863 4.413 ( 8.544 8.544 0.000) 12.084 4.743 ( -6.859 -6.859 0.000) 9.700 8.020 ( -16.269 -16.269 0.000) 23.008 8.280 ( -5.599 -5.599 0.000) 7.918 8.879 ( -12.726 -12.726 0.000) 17.998 10.777 ( -8.957 -8.957 0.000) 12.667 12.542 ( -25.616 -25.616 0.000) 36.226 12.870 ( 13.175 13.175 0.000) 18.632 12.901 ( -26.552 -26.552 0.000) 37.551 13.416 ( 8.798 8.798 0.000) 12.443 13.684 ( -9.242 -9.242 0.000) 13.070 15.830 ( -6.812 -6.812 0.000) 9.633 15.997 ( 18.191 18.191 0.000) 25.725 17.630 ( 5.147 5.147 0.000) 7.278 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 16.872 12.664 0.000) 21.096 1.997 ( 17.199 9.811 0.000) 19.800 2.855 ( 6.782 13.912 0.000) 15.477 2.870 ( 0.948 0.484 0.000) 1.064 2.991 ( 9.381 3.065 0.000) 9.869 3.385 ( 1.679 2.725 0.000) 3.200 3.416 ( 2.169 7.717 0.000) 8.016 3.608 ( 5.040 1.842 0.000) 5.366 4.013 ( -1.962 5.652 0.000) 5.983 4.446 ( 12.659 8.945 0.000) 15.501 4.602 ( 9.950 7.693 0.000) 12.577 4.612 ( -5.288 -3.948 0.000) 6.600 7.858 ( -1.133 -38.536 0.000) 38.552 8.345 ( 10.891 -24.885 0.000) 27.164 8.587 ( -14.028 -9.075 0.000) 16.708 10.577 ( -11.307 -19.479 0.000) 22.522 12.024 ( -25.137 -35.335 0.000) 43.364 12.347 ( -26.888 -31.897 0.000) 41.718 13.107 ( 9.639 14.718 0.000) 17.594 13.372 ( -11.110 2.405 0.000) 11.368 13.660 ( 4.685 -10.390 0.000) 11.397 15.715 ( -4.294 0.668 0.000) 4.346 16.317 ( 13.243 19.383 0.000) 23.475 17.668 ( -0.632 10.768 0.000) 10.787 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 16.419 11.142 0.000) 19.842 2.295 ( 11.407 9.169 0.000) 14.636 2.896 ( 1.345 0.777 0.000) 1.554 2.960 ( 2.872 7.988 0.000) 8.488 3.132 ( 4.412 12.452 0.000) 13.210 3.407 ( 0.449 3.412 0.000) 3.441 3.441 ( 1.065 7.916 0.000) 7.988 3.686 ( 2.431 2.879 0.000) 3.768 3.983 ( -0.883 3.339 0.000) 3.454 4.560 ( 0.282 -5.322 0.000) 5.330 4.663 ( 8.792 9.610 0.000) 13.025 4.792 ( 8.129 5.349 0.000) 9.731 7.833 ( -5.284 -47.400 0.000) 47.694 8.482 ( 7.973 -11.749 0.000) 14.199 8.661 ( 18.534 -36.245 0.000) 40.708 10.272 ( -19.983 -29.595 0.000) 35.709 11.540 ( -22.190 -43.558 0.000) 48.884 11.874 ( -18.306 -36.132 0.000) 40.505 13.129 ( -11.470 -1.623 0.000) 11.584 13.259 ( 5.454 15.786 0.000) 16.702 13.735 ( 2.445 -15.005 0.000) 15.203 15.659 ( -1.445 8.103 0.000) 8.231 16.529 ( 7.802 19.607 0.000) 21.102 17.633 ( -2.214 14.203 0.000) 14.374 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 3.609 9.771 0.000) 10.416 2.517 ( 9.638 10.564 0.000) 14.300 2.914 ( 0.452 0.208 0.000) 0.498 2.949 ( -2.899 2.940 0.000) 4.129 3.191 ( 1.721 21.686 0.000) 21.755 3.405 ( -0.359 3.339 0.000) 3.358 3.463 ( 0.745 9.929 0.000) 9.957 3.712 ( 0.472 4.749 0.000) 4.772 3.975 ( -0.042 0.436 0.000) 0.438 4.592 ( 1.639 -7.150 0.000) 7.335 4.791 ( 3.402 9.160 0.000) 9.771 4.908 ( 2.999 4.339 0.000) 5.274 7.696 ( -4.931 -40.868 0.000) 41.164 8.827 ( 19.187 -15.262 0.000) 24.516 8.991 ( 10.784 -39.879 0.000) 41.311 9.805 ( -21.493 -46.061 0.000) 50.829 11.181 ( -11.005 -49.157 0.000) 50.374 11.637 ( -5.436 -36.289 0.000) 36.694 12.955 ( -4.809 -3.580 0.000) 5.995 13.331 ( 1.748 16.150 0.000) 16.244 13.764 ( 0.594 -18.678 0.000) 18.687 15.645 ( -0.173 12.445 0.000) 12.446 16.633 ( 2.546 19.525 0.000) 19.691 17.597 ( -1.050 15.759 0.000) 15.794 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 14.932 14.932 0.000) 21.116 2.251 ( 14.222 14.222 0.000) 20.113 2.893 ( 1.729 1.729 0.000) 2.445 3.010 ( 4.068 4.068 0.000) 5.753 3.182 ( 12.984 12.984 0.000) 18.362 3.435 ( 2.095 2.095 0.000) 2.962 3.521 ( 2.477 2.477 0.000) 3.502 3.635 ( 2.223 2.223 0.000) 3.144 4.070 ( 0.240 0.240 0.000) 0.340 4.528 ( -4.215 -4.215 0.000) 5.960 4.653 ( 10.986 10.986 0.000) 15.536 4.781 ( 9.008 9.008 0.000) 12.739 7.237 ( -22.789 -22.789 0.000) 32.229 8.030 ( -6.154 -6.154 0.000) 8.703 8.356 ( -11.882 -11.882 0.000) 16.804 10.224 ( -16.261 -16.261 0.000) 22.997 11.336 ( -32.156 -32.156 0.000) 45.476 11.667 ( -33.690 -33.690 0.000) 47.646 13.320 ( -9.357 -9.357 0.000) 13.233 13.361 ( 10.129 10.129 0.000) 14.325 13.459 ( -7.000 -7.000 0.000) 9.900 15.759 ( 3.447 3.447 0.000) 4.874 16.648 ( 13.364 13.364 0.000) 18.900 17.805 ( 3.468 3.468 0.000) 4.904 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 14.899 13.008 0.000) 19.779 2.518 ( 11.074 12.120 0.000) 16.417 2.926 ( 1.055 2.148 0.000) 2.393 3.070 ( 1.184 5.336 0.000) 5.465 3.421 ( 7.881 11.963 0.000) 14.326 3.480 ( 4.420 5.055 0.000) 6.715 3.555 ( 1.950 3.505 0.000) 4.011 3.702 ( 3.847 -0.014 0.000) 3.847 4.043 ( -2.441 1.941 0.000) 3.119 4.456 ( -2.391 -4.770 0.000) 5.335 4.857 ( 8.576 9.502 0.000) 12.800 4.942 ( 6.577 8.501 0.000) 10.748 6.897 ( -12.275 -41.940 0.000) 43.700 8.066 ( 8.110 -21.776 0.000) 23.237 8.229 ( 2.404 -14.050 0.000) 14.254 9.824 ( -25.978 -14.647 0.000) 29.822 10.741 ( -26.094 -34.810 0.000) 43.504 11.083 ( -21.316 -41.204 0.000) 46.392 13.049 ( -14.180 -5.567 0.000) 15.234 13.375 ( -2.810 -20.001 0.000) 20.197 13.518 ( 5.553 10.009 0.000) 11.446 15.836 ( 3.671 8.857 0.000) 9.587 16.858 ( 7.540 12.991 0.000) 15.021 17.835 ( 0.098 6.304 0.000) 6.304 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 4.015 11.852 0.000) 12.514 2.742 ( 9.365 11.512 0.000) 14.840 2.930 ( -0.320 1.373 0.000) 1.410 3.043 ( -3.144 6.523 0.000) 7.241 3.467 ( 0.499 3.511 0.000) 3.546 3.594 ( 1.298 3.539 0.000) 3.769 3.609 ( 3.923 18.068 0.000) 18.489 3.781 ( 3.247 2.188 0.000) 3.915 3.987 ( -2.424 0.828 0.000) 2.562 4.438 ( 0.194 -7.732 0.000) 7.734 4.982 ( 3.387 9.399 0.000) 9.991 5.034 ( 2.299 7.598 0.000) 7.938 6.718 ( -5.028 -50.438 0.000) 50.688 8.256 ( 7.327 -31.905 0.000) 32.736 8.506 ( 23.657 -23.099 0.000) 33.064 9.182 ( -33.971 -11.475 0.000) 35.857 10.333 ( -12.061 -33.809 0.000) 35.896 10.831 ( -5.118 -42.907 0.000) 43.211 12.829 ( -6.227 -8.060 0.000) 10.185 13.335 ( -1.047 -23.093 0.000) 23.117 13.591 ( 1.753 9.869 0.000) 10.023 15.892 ( 1.503 11.343 0.000) 11.442 16.958 ( 2.401 12.664 0.000) 12.890 17.829 ( -0.322 7.688 0.000) 7.694 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 9.180 9.180 0.000) 12.983 2.747 ( 12.843 12.843 0.000) 18.163 2.967 ( 1.356 1.356 0.000) 1.918 3.173 ( 3.837 3.837 0.000) 5.426 3.506 ( 1.676 1.676 0.000) 2.371 3.610 ( 2.855 2.855 0.000) 4.037 3.706 ( 12.442 12.442 0.000) 17.595 3.727 ( 2.766 2.766 0.000) 3.912 4.048 ( -1.481 -1.481 0.000) 2.095 4.368 ( -3.953 -3.953 0.000) 5.590 5.037 ( 7.860 7.860 0.000) 11.116 5.099 ( 6.409 6.409 0.000) 9.064 6.184 ( -28.213 -28.213 0.000) 39.899 7.783 ( -6.992 -6.992 0.000) 9.889 8.014 ( -4.340 -4.340 0.000) 6.137 9.578 ( -14.508 -14.508 0.000) 20.518 10.152 ( -23.117 -23.117 0.000) 32.692 10.296 ( -32.143 -32.143 0.000) 45.457 12.911 ( -10.582 -10.582 0.000) 14.965 12.990 ( -13.562 -13.562 0.000) 19.180 13.671 ( 5.316 5.316 0.000) 7.517 15.996 ( 6.481 6.481 0.000) 9.166 17.060 ( 7.099 7.099 0.000) 10.040 17.912 ( 1.852 1.852 0.000) 2.618 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 4.112 7.225 0.000) 8.313 2.966 ( -1.214 1.912 0.000) 2.265 2.968 ( 7.659 10.303 0.000) 12.838 3.195 ( -1.310 7.510 0.000) 7.623 3.531 ( 0.781 2.906 0.000) 3.009 3.659 ( 1.278 4.340 0.000) 4.524 3.815 ( 4.987 1.394 0.000) 5.178 3.921 ( 7.133 12.615 0.000) 14.492 3.992 ( -3.429 -0.872 0.000) 3.538 4.297 ( -2.647 -5.710 0.000) 6.293 5.157 ( 3.552 7.537 0.000) 8.332 5.185 ( 1.887 6.631 0.000) 6.894 5.783 ( -10.578 -39.941 0.000) 41.318 7.727 ( -0.263 -20.088 0.000) 20.089 8.084 ( 8.291 -13.406 0.000) 15.763 9.136 ( -21.725 1.674 0.000) 21.790 9.826 ( -8.483 -16.656 0.000) 18.692 9.948 ( -5.218 -42.601 0.000) 42.919 12.662 ( -7.875 -7.639 0.000) 10.972 12.873 ( -2.287 -21.199 0.000) 21.322 13.740 ( 1.647 5.122 0.000) 5.380 16.087 ( 2.338 7.649 0.000) 7.998 17.152 ( 2.219 6.804 0.000) 7.156 17.929 ( 0.258 2.764 0.000) 2.776 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 2.263 2.263 0.000) 3.201 2.988 ( -0.042 -0.042 0.000) 0.060 3.127 ( 4.565 4.565 0.000) 6.456 3.304 ( 2.728 2.728 0.000) 3.858 3.580 ( 1.532 1.532 0.000) 2.167 3.770 ( 4.624 4.624 0.000) 6.539 3.845 ( 2.172 2.172 0.000) 3.071 3.944 ( -3.608 -3.608 0.000) 5.103 4.115 ( 6.527 6.527 0.000) 9.230 4.217 ( -2.855 -2.855 0.000) 4.038 5.189 ( -16.432 -16.432 0.000) 23.238 5.270 ( 3.254 3.254 0.000) 4.602 5.279 ( 2.334 2.334 0.000) 3.301 7.453 ( -6.880 -6.880 0.000) 9.730 8.000 ( 2.380 2.380 0.000) 3.366 9.144 ( -5.976 -5.976 0.000) 8.451 9.257 ( -16.297 -16.297 0.000) 23.047 9.627 ( -4.192 -4.192 0.000) 5.929 12.546 ( -5.820 -5.820 0.000) 8.231 12.551 ( -6.400 -6.400 0.000) 9.051 13.806 ( 1.562 1.562 0.000) 2.209 16.192 ( 2.674 2.674 0.000) 3.782 17.241 ( 2.106 2.106 0.000) 2.978 17.960 ( 0.571 0.571 0.000) 0.807 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -0.000 0.000 15.690) 15.690 0.314 ( 0.000 0.000 15.690) 15.690 0.603 ( 0.000 0.000 29.879) 29.879 1.713 ( 0.000 0.000 -3.246) 3.246 1.713 ( 0.000 0.000 -3.246) 3.246 3.104 ( 0.000 0.000 -0.152) 0.152 3.104 ( -0.000 0.000 -0.152) 0.152 3.138 ( 0.000 0.000 -0.425) 0.425 3.138 ( 0.000 -0.000 -0.425) 0.425 3.744 ( 0.000 0.000 -13.167) 13.167 4.848 ( -0.000 0.000 9.178) 9.178 5.798 ( 0.000 0.000 -0.995) 0.995 8.521 ( 0.000 0.000 0.060) 0.060 8.521 ( -0.000 0.000 0.060) 0.060 8.980 ( -0.000 0.000 -0.083) 0.083 8.980 ( 0.000 0.000 -0.083) 0.083 9.613 ( -0.000 0.000 0.196) 0.196 13.603 ( 0.000 0.000 -0.154) 0.154 14.476 ( 0.000 0.000 -0.201) 0.201 14.476 ( -0.000 -0.000 -0.201) 0.201 14.711 ( 0.000 0.000 0.259) 0.259 14.711 ( 0.000 -0.000 0.259) 0.259 15.615 ( 0.000 0.000 6.039) 6.039 16.759 ( 0.000 0.000 -0.754) 0.754 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 7.538 0.000 17.734) 19.270 0.709 ( 26.917 0.000 6.324) 27.649 0.989 ( 36.758 0.000 7.212) 37.459 1.763 ( 4.672 0.000 -2.819) 5.456 1.884 ( 15.736 0.000 -0.609) 15.748 3.108 ( -0.238 0.000 0.087) 0.254 3.143 ( 2.615 0.000 -2.120) 3.366 3.147 ( 1.499 0.000 -0.683) 1.647 3.250 ( 8.176 0.000 -0.642) 8.201 3.773 ( 3.063 0.000 -10.611) 11.044 4.198 ( -18.919 0.000 23.342) 30.046 5.653 ( -13.058 0.000 -0.001) 13.058 8.654 ( 12.942 0.000 0.075) 12.942 9.117 ( 13.380 0.000 -0.085) 13.380 9.181 ( 17.210 0.000 1.191) 17.251 9.590 ( -1.524 0.000 0.435) 1.584 10.605 ( 86.048 0.000 -72.973) 112.824 13.574 ( -3.811 0.000 0.888) 3.913 13.873 ( -38.009 0.000 40.590) 55.608 14.435 ( -4.057 0.000 -0.153) 4.060 14.590 ( 6.963 0.000 5.703) 9.000 14.686 ( -2.480 0.000 0.207) 2.489 16.283 ( 21.226 0.000 -40.326) 45.571 16.707 ( -3.104 0.000 -3.130) 4.408 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 14.799 0.000 8.556) 17.094 1.233 ( 23.976 0.000 2.680) 24.126 1.737 ( 34.616 0.000 -1.394) 34.644 1.882 ( 6.558 0.000 -1.858) 6.816 2.290 ( 23.061 0.000 3.936) 23.395 3.087 ( -1.665 0.000 0.049) 1.666 3.203 ( 3.787 0.000 -0.669) 3.845 3.209 ( 3.901 0.000 -2.959) 4.897 3.397 ( 5.554 0.000 3.927) 6.802 3.851 ( 3.595 0.000 -5.958) 6.958 4.062 ( 2.675 0.000 3.904) 4.732 5.331 ( -17.399 0.000 1.872) 17.499 9.025 ( 23.090 0.000 0.108) 23.091 9.352 ( -6.131 0.000 3.991) 7.315 9.504 ( 24.266 0.000 -0.081) 24.267 9.764 ( 22.091 0.000 0.671) 22.101 11.672 ( 31.844 0.000 -36.371) 48.341 13.183 ( -25.687 0.000 31.242) 40.446 13.575 ( -1.909 0.000 0.073) 1.911 14.312 ( -8.116 0.000 -0.021) 8.116 14.612 ( -4.794 0.000 0.067) 4.794 14.776 ( 10.628 0.000 6.933) 12.689 16.335 ( -8.974 0.000 -12.073) 15.043 16.699 ( -0.269 0.000 -19.007) 19.009 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 18.751 0.000 3.449) 19.065 1.660 ( 18.183 0.000 1.106) 18.217 2.011 ( 5.887 0.000 -0.878) 5.952 2.324 ( 22.385 0.000 -5.705) 23.100 2.759 ( 21.451 0.000 7.655) 22.776 3.046 ( -2.368 0.000 -0.001) 2.368 3.288 ( 2.899 0.000 -0.790) 3.005 3.291 ( 4.669 0.000 -0.594) 4.706 3.490 ( 5.906 0.000 2.957) 6.605 3.906 ( 2.619 0.000 -6.475) 6.985 4.241 ( 12.836 0.000 -2.634) 13.103 4.999 ( -14.263 0.000 3.459) 14.676 9.106 ( -16.508 0.000 4.236) 17.043 9.554 ( 28.263 0.000 0.132) 28.263 10.070 ( 30.987 0.000 -0.058) 30.987 10.238 ( 22.306 0.000 1.425) 22.351 12.124 ( 14.443 0.000 -12.971) 19.413 12.748 ( -16.718 0.000 15.556) 22.836 13.576 ( 2.294 0.000 -3.241) 3.970 14.107 ( -12.124 0.000 0.159) 12.125 14.495 ( -6.694 0.000 -0.129) 6.695 15.000 ( 11.129 0.000 8.153) 13.796 16.087 ( -14.462 0.000 -2.736) 14.718 16.634 ( -5.837 0.000 -15.625) 16.680 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 19.771 0.000 2.054) 19.878 1.970 ( 12.564 0.000 0.232) 12.567 2.113 ( 4.176 0.000 -0.141) 4.179 2.623 ( 7.780 0.000 -6.822) 10.347 2.994 ( -2.659 0.000 -0.010) 2.659 3.073 ( 8.558 0.000 7.268) 11.228 3.296 ( -1.659 0.000 0.538) 1.744 3.384 ( 4.402 0.000 -0.489) 4.429 3.693 ( 12.051 0.000 -0.078) 12.051 3.992 ( 7.146 0.000 -7.219) 10.158 4.514 ( 13.098 0.000 -2.700) 13.373 4.796 ( -5.191 0.000 3.426) 6.220 8.720 ( -20.646 0.000 1.908) 20.734 10.127 ( 27.413 0.000 0.141) 27.413 10.633 ( 16.578 0.000 0.898) 16.603 10.724 ( 32.960 0.000 -0.023) 32.960 12.226 ( -4.676 0.000 3.616) 5.911 12.570 ( -0.277 0.000 -0.092) 0.291 13.679 ( 7.887 0.000 -4.659) 9.160 13.824 ( -15.796 0.000 0.355) 15.800 14.347 ( -7.665 0.000 -0.342) 7.672 15.210 ( 9.379 0.000 9.220) 13.152 15.772 ( -16.287 0.000 -0.304) 16.290 16.488 ( -7.933 0.000 -10.224) 12.941 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 17.939 0.000 2.564) 18.122 2.169 ( 5.967 0.000 -0.306) 5.975 2.183 ( 4.003 0.000 0.333) 4.017 2.694 ( 0.667 0.000 -6.451) 6.486 2.942 ( -2.322 0.000 0.027) 2.322 3.099 ( -4.960 0.000 3.687) 6.180 3.272 ( -0.003 0.000 -0.770) 0.770 3.461 ( 3.108 0.000 -0.386) 3.132 3.859 ( 4.134 0.000 -0.032) 4.135 4.210 ( 12.323 0.000 -5.864) 13.647 4.742 ( 8.957 0.000 -2.216) 9.227 4.783 ( 2.761 0.000 2.085) 3.459 8.321 ( -17.478 0.000 -2.379) 17.639 10.620 ( 20.365 0.000 0.148) 20.365 10.906 ( 10.448 0.000 0.366) 10.455 11.367 ( 29.640 0.000 -0.020) 29.640 12.080 ( -7.114 0.000 2.711) 7.613 12.607 ( 1.939 0.000 0.736) 2.074 13.479 ( -17.807 0.000 0.553) 17.816 13.876 ( 10.692 0.000 -4.311) 11.528 14.198 ( -6.706 0.000 -0.531) 6.727 15.364 ( 5.021 0.000 9.002) 10.308 15.452 ( -14.117 0.000 0.664) 14.133 16.338 ( -6.348 0.000 -6.211) 8.881 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 8.986 0.000 4.325) 9.973 2.209 ( 0.769 0.000 0.431) 0.882 2.278 ( 2.622 0.000 -0.463) 2.662 2.690 ( -0.470 0.000 -6.168) 6.186 2.907 ( -0.993 0.000 0.084) 0.996 2.978 ( -4.644 0.000 0.766) 4.707 3.272 ( -0.120 0.000 -1.741) 1.745 3.505 ( 1.117 0.000 -0.324) 1.163 3.900 ( 0.673 0.000 0.442) 0.805 4.400 ( 5.230 0.000 -5.763) 7.783 4.846 ( 2.235 0.000 1.271) 2.571 4.864 ( 3.067 0.000 -1.948) 3.633 8.065 ( -6.880 0.000 -5.592) 8.866 10.911 ( 7.668 0.000 0.159) 7.670 11.051 ( 3.722 0.000 0.239) 3.730 11.853 ( 15.445 0.000 -0.122) 15.446 11.977 ( -2.773 0.000 0.761) 2.876 12.631 ( 0.515 0.000 2.476) 2.529 13.158 ( -11.242 0.000 0.772) 11.268 14.060 ( 5.865 0.000 -3.331) 6.745 14.097 ( -2.809 0.000 -0.649) 2.883 15.208 ( -7.101 0.000 -0.732) 7.138 15.447 ( 1.817 0.000 9.696) 9.865 16.248 ( -2.337 0.000 -3.785) 4.448 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 6.196 6.196 14.991) 17.364 0.632 ( 11.414 11.414 6.864) 17.541 1.461 ( 30.432 30.432 1.619) 43.068 1.844 ( 6.221 6.221 -3.563) 9.492 2.002 ( 12.314 12.314 2.238) 17.558 3.055 ( -2.333 -2.333 -2.057) 3.887 3.167 ( 2.787 2.787 -0.502) 3.974 3.277 ( 3.533 3.533 0.497) 5.021 3.281 ( 7.121 7.121 0.023) 10.071 3.800 ( 2.744 2.744 -9.693) 10.440 4.105 ( -5.565 -5.565 15.148) 17.071 5.547 ( -10.009 -10.009 0.658) 14.170 8.512 ( -0.573 -0.573 0.513) 0.959 8.887 ( -4.755 -4.755 0.482) 6.742 9.553 ( -3.165 -3.165 0.897) 4.564 9.664 ( 28.147 28.147 1.363) 39.830 11.299 ( 42.628 42.628 -54.423) 81.217 13.543 ( -3.347 -3.347 -0.980) 4.833 13.591 ( -21.965 -21.965 41.854) 52.121 14.308 ( -8.355 -8.355 0.123) 11.816 14.547 ( -7.895 -7.895 0.267) 11.168 14.746 ( 10.834 10.834 5.925) 16.427 16.463 ( 2.052 2.052 -21.614) 21.808 16.751 ( 8.249 8.249 -20.420) 23.517 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 14.262 6.217 6.916) 17.026 1.062 ( 25.047 -6.963 3.396) 26.218 1.980 ( 7.384 9.014 -2.610) 11.941 2.056 ( 26.662 21.784 -2.715) 34.537 2.355 ( 21.231 7.036 5.658) 23.071 3.021 ( -1.204 -3.636 -2.199) 4.417 3.238 ( 4.152 3.421 -0.604) 5.413 3.313 ( 1.473 4.769 2.031) 5.389 3.452 ( 7.186 7.179 1.747) 10.307 3.876 ( 4.237 2.010 -7.266) 8.648 4.064 ( 2.714 0.525 2.776) 3.918 5.281 ( -15.285 -4.999 2.195) 16.230 8.716 ( 18.579 -21.060 0.328) 28.086 8.943 ( 8.971 -24.164 1.513) 25.820 9.439 ( -7.532 -3.130 1.595) 8.311 10.244 ( 27.709 27.651 2.007) 39.197 11.968 ( 24.302 22.539 -26.891) 42.682 13.135 ( -20.273 -3.985 27.042) 34.032 13.486 ( -2.760 -8.469 -1.021) 8.966 14.120 ( -10.549 -14.648 0.617) 18.061 14.402 ( -7.071 -15.155 0.210) 16.725 14.986 ( 12.581 15.818 6.842) 21.338 16.331 ( -11.116 -3.553 -4.542) 12.523 16.901 ( 3.369 16.607 -24.276) 29.605 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 18.256 5.010 2.983) 19.165 1.542 ( 21.425 -7.324 1.217) 22.675 2.122 ( 6.610 10.167 -1.095) 12.176 2.510 ( 17.391 13.372 -5.160) 22.536 2.790 ( 19.325 3.447 7.529) 21.024 3.005 ( -0.030 -2.262 -1.820) 2.903 3.328 ( 3.998 3.200 -0.215) 5.126 3.335 ( 1.062 2.888 2.325) 3.857 3.572 ( 6.162 8.488 0.659) 10.510 3.947 ( 3.200 3.725 -6.946) 8.506 4.232 ( 12.547 -0.585 -2.330) 12.774 4.977 ( -13.581 -2.235 3.539) 14.211 9.045 ( -7.464 -10.010 4.057) 13.129 9.193 ( 26.161 -29.496 0.357) 39.428 9.397 ( 11.848 -32.145 -0.120) 34.260 10.752 ( 22.323 20.106 1.618) 30.087 12.314 ( 9.634 14.762 -6.079) 18.646 12.813 ( -10.513 7.130 9.343) 15.768 13.458 ( 0.475 -11.849 -3.805) 12.454 13.874 ( -13.773 -19.069 1.001) 23.544 14.251 ( -7.763 -18.201 0.182) 19.788 15.243 ( 12.467 19.414 7.767) 24.344 16.069 ( -14.377 -2.885 -1.153) 14.709 16.889 ( -3.712 20.804 -16.074) 26.551 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 19.420 4.156 1.877) 19.949 1.909 ( 14.789 -3.908 0.056) 15.297 2.241 ( 5.068 11.718 0.008) 12.767 2.740 ( 5.786 8.415 -5.384) 11.545 2.975 ( 0.189 -1.033 -0.956) 1.420 3.099 ( 6.908 2.765 5.536) 9.274 3.321 ( -1.498 2.119 1.932) 3.235 3.420 ( 4.075 3.712 -0.376) 5.525 3.737 ( 9.039 3.998 -1.051) 9.939 4.050 ( 8.236 5.733 -6.812) 12.129 4.504 ( 13.116 -0.818 -2.323) 13.345 4.777 ( -5.371 -1.785 3.451) 6.629 8.725 ( -19.528 0.191 1.879) 19.619 9.749 ( 27.389 -32.833 0.100) 42.757 9.780 ( 21.447 -49.170 0.542) 53.646 11.149 ( 17.131 6.426 0.738) 18.312 12.358 ( -2.873 13.515 4.652) 14.579 12.727 ( 0.163 11.710 -1.213) 11.773 13.489 ( -0.718 -19.018 -4.889) 19.650 13.573 ( -13.939 -20.995 0.765) 25.212 14.110 ( -4.946 -15.858 0.004) 16.611 15.476 ( 10.319 21.782 8.689) 25.621 15.765 ( -15.336 -1.166 -0.055) 15.381 16.781 ( -6.285 23.842 -10.114) 26.650 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 17.742 3.672 2.265) 18.259 2.141 ( 8.268 -1.584 -0.756) 8.453 2.325 ( 3.222 13.352 0.552) 13.747 2.800 ( 1.421 7.384 -4.622) 8.827 2.946 ( -2.529 1.285 -2.359) 3.690 3.121 ( -4.318 2.430 3.905) 6.309 3.298 ( -0.219 2.511 0.215) 2.530 3.490 ( 2.740 2.934 -0.240) 4.022 3.869 ( 3.805 0.964 -0.935) 4.035 4.271 ( 11.626 5.777 -5.333) 14.035 4.732 ( 8.919 -0.817 -1.775) 9.130 4.759 ( 2.632 -2.261 2.030) 4.020 8.340 ( -17.033 1.518 -2.187) 17.240 10.182 ( 17.004 -49.867 0.473) 52.688 10.254 ( 21.479 -32.371 0.250) 38.849 11.450 ( 12.545 -12.743 0.533) 17.890 12.310 ( -0.393 22.334 2.237) 22.449 12.744 ( 1.089 8.369 0.456) 8.451 13.198 ( -17.928 -23.059 0.943) 29.224 13.480 ( -5.369 -34.146 -3.350) 34.728 14.104 ( 4.304 -5.824 -1.106) 7.326 15.466 ( -13.335 1.763 -0.305) 13.455 15.651 ( 6.474 23.204 9.481) 25.889 16.660 ( -5.236 25.950 -6.452) 27.248 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 9.104 3.469 3.047) 10.207 2.250 ( 2.901 -0.490 -0.788) 3.045 2.366 ( 0.653 14.096 0.812) 14.134 2.814 ( -0.182 9.226 -5.109) 10.548 2.903 ( -0.791 -0.309 -1.222) 1.488 3.008 ( -4.598 3.847 1.428) 6.163 3.296 ( -0.137 2.296 -0.733) 2.414 3.528 ( 0.989 2.405 -0.190) 2.607 3.910 ( 0.764 0.948 -0.405) 1.283 4.448 ( 4.877 4.632 -5.187) 8.494 4.819 ( 2.200 -2.667 1.319) 3.700 4.857 ( 3.125 -0.546 -1.621) 3.563 8.090 ( -6.741 1.995 -5.211) 8.751 10.426 ( 6.402 -45.668 0.069) 46.114 10.568 ( 8.471 -30.400 0.430) 31.561 11.633 ( 4.857 -28.482 0.964) 28.909 12.362 ( 4.493 28.467 0.463) 28.823 12.768 ( 1.021 9.452 1.833) 9.682 12.872 ( -11.921 -22.613 1.020) 25.583 13.357 ( -4.536 -47.720 -2.315) 47.991 14.211 ( 4.053 -2.644 -1.440) 5.048 15.257 ( -6.071 4.873 -0.699) 7.816 15.739 ( 2.155 24.102 9.500) 25.996 16.585 ( -1.960 27.037 -4.528) 27.484 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 12.579 12.579 4.156) 18.269 1.122 ( 12.825 12.825 3.039) 18.391 2.184 ( 10.181 10.181 -3.850) 14.904 2.431 ( 14.763 14.763 -0.672) 20.888 2.618 ( 17.565 17.565 4.733) 25.288 2.971 ( -0.807 -0.807 -3.007) 3.217 3.323 ( 4.639 4.639 -0.651) 6.592 3.355 ( 0.720 0.720 5.070) 5.171 3.671 ( 11.579 11.579 0.228) 16.377 3.915 ( 2.321 2.321 -7.416) 8.110 4.104 ( 3.907 3.907 -1.124) 5.639 5.129 ( -9.831 -9.831 3.021) 14.228 8.455 ( -2.556 -2.556 0.977) 3.744 8.579 ( -10.619 -10.619 1.224) 15.068 9.332 ( -8.032 -8.032 1.998) 11.533 10.708 ( 17.248 17.248 3.241) 24.606 12.385 ( 16.590 16.590 -9.547) 25.330 13.071 ( -1.422 -1.422 12.771) 12.928 13.265 ( -11.715 -11.715 -2.717) 16.789 13.795 ( -17.162 -17.162 0.696) 24.280 14.125 ( -11.732 -11.732 0.894) 16.615 15.328 ( 17.298 17.298 7.100) 25.473 16.190 ( -9.541 -9.541 -1.336) 13.559 17.188 ( 9.841 9.841 -20.316) 24.626 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 16.677 10.575 2.213) 19.871 1.487 ( 20.621 3.145 1.675) 20.926 2.374 ( 8.678 13.636 -2.253) 16.319 2.713 ( 12.399 6.493 -0.343) 14.000 2.861 ( 4.390 0.666 1.888) 4.825 3.060 ( 10.101 9.710 -1.808) 14.127 3.364 ( 0.397 1.247 4.164) 4.365 3.421 ( 5.022 4.655 -0.671) 6.880 3.807 ( 2.102 13.299 -1.468) 13.544 4.030 ( 8.381 3.697 -6.096) 11.004 4.245 ( 10.638 3.001 -2.390) 11.309 4.907 ( -11.087 -4.670 3.744) 12.600 8.525 ( 4.862 -31.043 1.535) 31.459 8.596 ( 14.881 -24.488 0.537) 28.660 9.099 ( -15.048 -7.354 2.086) 16.878 10.938 ( 6.230 -0.788 3.266) 7.078 12.618 ( 7.140 14.949 3.035) 16.842 12.937 ( -12.809 -7.343 -1.297) 14.822 13.200 ( 4.824 -1.734 -3.737) 6.343 13.431 ( -18.481 -23.987 1.141) 30.302 13.925 ( -7.788 -13.305 0.971) 15.447 15.666 ( 15.721 21.136 7.422) 27.368 15.970 ( -11.799 -6.373 -0.194) 13.411 17.292 ( 1.049 16.531 -13.864) 21.601 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 18.401 8.889 1.604) 20.498 1.881 ( 17.240 2.011 0.286) 17.359 2.536 ( 7.251 16.184 -0.054) 17.735 2.838 ( 1.530 1.003 -2.430) 3.041 2.978 ( 6.183 0.888 0.294) 6.253 3.212 ( 3.700 8.016 -0.338) 8.835 3.373 ( 0.200 3.095 3.163) 4.430 3.520 ( 4.214 5.234 -0.855) 6.773 3.840 ( 2.231 6.057 -3.096) 7.159 4.215 ( 10.203 9.952 -4.929) 15.081 4.499 ( 12.879 1.051 -1.459) 13.004 4.727 ( -5.710 -3.058 3.481) 7.354 8.699 ( -6.496 -8.795 2.508) 11.218 8.776 ( 3.173 -43.148 -0.562) 43.268 9.001 ( 22.503 -37.026 0.512) 43.331 10.995 ( -0.052 -17.342 1.841) 17.440 12.667 ( -11.255 -21.903 -1.829) 24.693 12.697 ( -2.570 9.555 3.028) 10.347 13.058 ( -14.549 -21.893 1.157) 26.312 13.259 ( -3.328 2.497 -2.810) 5.021 13.855 ( 1.960 -10.372 -0.373) 10.562 15.728 ( -11.353 -1.728 -0.214) 11.486 15.955 ( 12.186 23.453 8.119) 27.649 17.262 ( -3.216 21.148 -9.114) 23.252 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 17.210 7.762 1.616) 18.948 2.157 ( 9.892 3.663 -0.820) 10.580 2.664 ( 5.267 18.658 0.948) 19.411 2.865 ( 1.427 0.189 -2.153) 2.590 3.020 ( -1.900 3.789 -1.147) 4.391 3.228 ( -1.554 8.249 -0.640) 8.418 3.366 ( -0.540 4.137 1.975) 4.616 3.579 ( 1.835 5.420 -0.604) 5.754 3.896 ( 2.629 1.672 -2.725) 4.139 4.428 ( 9.923 9.281 -3.923) 14.142 4.688 ( 2.163 -4.006 2.005) 4.975 4.730 ( 8.628 0.665 -0.779) 8.689 8.343 ( -16.844 -3.945 -1.815) 17.395 9.124 ( 19.616 -51.153 0.824) 54.791 9.474 ( 22.317 -41.784 0.328) 47.372 10.943 ( -5.112 -32.767 0.876) 33.175 12.426 ( -11.111 -41.882 -1.639) 43.362 12.513 ( -13.422 -21.135 1.239) 25.068 12.930 ( -0.217 13.017 1.687) 13.128 13.108 ( -9.331 1.937 -0.238) 9.533 13.960 ( 6.359 -9.042 -1.430) 11.146 15.524 ( -8.305 4.462 -0.441) 9.438 16.156 ( 7.546 24.586 8.411) 27.058 17.189 ( -3.514 23.818 -6.282) 24.882 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 3.155 4.450 -1.856) 5.762 2.349 ( 9.294 7.541 2.344) 12.196 2.738 ( 1.711 21.105 1.073) 21.202 2.890 ( 0.769 -0.327 -2.369) 2.512 2.941 ( -4.033 3.124 0.213) 5.106 3.189 ( -1.303 12.689 -2.112) 12.929 3.356 ( -0.386 3.430 1.006) 3.596 3.603 ( 0.607 4.761 -0.361) 4.813 3.931 ( 0.853 0.918 -2.125) 2.467 4.576 ( 4.027 7.530 -3.696) 9.305 4.742 ( 2.080 -4.648 1.404) 5.283 4.855 ( 3.206 0.778 -0.808) 3.396 8.095 ( -6.673 -4.422 -3.999) 8.948 9.463 ( 10.973 -45.589 0.137) 46.891 9.824 ( 10.218 -40.771 0.472) 42.035 10.817 ( -5.327 -49.008 1.090) 49.309 12.245 ( -5.540 -53.794 -1.367) 54.096 12.304 ( -5.729 -29.667 1.057) 30.233 12.942 ( 0.500 23.130 0.844) 23.150 12.959 ( -4.226 3.862 0.936) 5.801 14.059 ( 2.724 -11.741 -1.434) 12.138 15.407 ( -3.027 9.798 -0.695) 10.279 16.257 ( 2.493 24.980 8.470) 26.495 17.136 ( -1.418 25.000 -4.915) 25.518 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 14.614 14.614 1.739) 20.740 1.673 ( 14.296 14.296 1.433) 20.268 2.638 ( 11.976 11.976 -3.648) 17.325 2.822 ( 3.088 3.088 -0.832) 4.445 2.867 ( 3.208 3.208 2.732) 5.296 3.268 ( 7.964 7.964 -2.533) 11.545 3.399 ( 2.598 2.598 3.862) 5.331 3.509 ( 4.234 4.234 -0.303) 5.996 3.978 ( 1.040 1.040 -6.536) 6.699 4.170 ( 12.572 12.572 0.164) 17.781 4.371 ( 8.787 8.787 -3.305) 12.859 4.789 ( -6.765 -6.765 3.820) 10.302 8.029 ( -16.535 -16.535 0.774) 23.397 8.286 ( -5.727 -5.727 0.655) 8.126 8.902 ( -12.846 -12.846 2.157) 18.294 10.812 ( -9.489 -9.489 3.327) 13.826 12.515 ( -25.196 -25.196 -2.549) 35.724 12.907 ( 12.673 12.673 3.844) 18.330 12.909 ( -26.655 -26.655 0.752) 37.703 13.378 ( 8.996 8.996 -3.869) 13.298 13.694 ( -9.408 -9.408 0.993) 13.342 15.828 ( -6.712 -6.712 -0.244) 9.495 16.071 ( 18.032 18.032 7.504) 26.583 17.526 ( 6.873 6.873 -10.401) 14.236 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 16.746 12.662 1.484) 21.047 2.003 ( 16.693 9.854 0.576) 19.393 2.842 ( 0.958 0.331 -2.591) 2.782 2.853 ( 9.159 14.474 -0.848) 17.149 2.999 ( 7.327 1.659 1.610) 7.683 3.354 ( 1.823 5.063 -2.195) 5.811 3.455 ( 1.895 4.883 2.787) 5.933 3.601 ( 4.611 2.770 -0.532) 5.405 3.960 ( -1.340 4.841 -5.160) 7.201 4.427 ( 11.464 10.748 -1.564) 15.792 4.571 ( 9.388 5.315 -1.203) 10.855 4.664 ( -3.686 -2.131 3.015) 5.217 7.860 ( -1.547 -38.738 0.210) 38.769 8.347 ( 10.607 -24.684 0.257) 26.868 8.606 ( -14.280 -9.384 1.673) 17.169 10.597 ( -12.083 -19.536 1.926) 23.051 12.006 ( -24.617 -34.809 -1.623) 42.664 12.354 ( -26.897 -32.214 0.678) 41.972 13.131 ( 8.888 14.227 2.433) 16.951 13.364 ( -9.933 3.275 -0.851) 10.493 13.647 ( 4.112 -10.785 -1.186) 11.603 15.711 ( -4.454 0.510 -0.400) 4.501 16.389 ( 13.201 19.020 7.319) 24.281 17.594 ( 0.602 11.624 -7.472) 13.832 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 15.621 10.912 0.893) 19.076 2.293 ( 11.481 9.505 -0.183) 14.906 2.869 ( 1.406 0.699 -2.558) 3.001 2.986 ( 3.288 9.110 2.636) 10.037 3.128 ( 5.037 10.886 -0.362) 12.000 3.381 ( 1.279 5.725 -2.368) 6.326 3.467 ( -0.459 5.577 2.008) 5.946 3.674 ( 2.370 3.258 -1.097) 4.175 3.943 ( -0.299 3.079 -3.775) 4.881 4.566 ( 1.310 -2.441 0.612) 2.837 4.658 ( 7.285 7.645 -0.549) 10.574 4.788 ( 8.277 5.369 -0.350) 9.872 7.825 ( -5.778 -46.705 -0.752) 47.067 8.488 ( 7.580 -12.138 0.614) 14.324 8.664 ( 18.368 -36.291 0.265) 40.676 10.278 ( -20.520 -29.619 0.612) 36.038 11.533 ( -21.723 -42.965 -0.660) 48.149 11.883 ( -18.143 -36.320 0.866) 40.609 13.126 ( -10.893 -1.505 -0.198) 10.998 13.278 ( 4.744 15.516 1.810) 16.326 13.721 ( 2.474 -14.905 -1.425) 15.175 15.652 ( -1.567 7.947 -0.698) 8.130 16.601 ( 7.753 19.016 7.205) 21.763 17.579 ( -1.505 14.598 -5.582) 15.701 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 3.501 9.927 -1.768) 10.674 2.530 ( 9.201 10.169 1.230) 13.769 2.889 ( 0.533 0.517 -2.390) 2.503 2.978 ( -2.746 3.394 2.946) 5.267 3.199 ( 2.005 21.352 0.740) 21.459 3.412 ( 1.556 6.152 -0.754) 6.390 3.446 ( -1.313 7.467 -0.443) 7.595 3.702 ( 0.584 4.490 -0.989) 4.634 3.943 ( 0.127 0.391 -3.023) 3.051 4.599 ( 1.520 -6.554 0.750) 6.769 4.777 ( 3.344 9.268 -1.377) 9.948 4.906 ( 3.040 4.500 -0.157) 5.432 7.681 ( -5.153 -39.565 -1.468) 39.926 8.824 ( 18.782 -15.417 -0.298) 24.301 8.993 ( 10.763 -40.088 0.170) 41.508 9.806 ( -21.522 -46.700 0.029) 51.421 11.181 ( -10.765 -48.440 0.075) 49.621 11.649 ( -5.355 -36.210 1.141) 36.622 12.957 ( -4.712 -3.893 0.246) 6.117 13.343 ( 1.598 16.295 1.169) 16.415 13.749 ( 0.583 -18.620 -1.412) 18.683 15.637 ( -0.205 12.319 -0.843) 12.349 16.704 ( 2.514 18.836 7.107) 20.288 17.552 ( -0.815 15.946 -4.665) 16.634 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 14.898 14.898 1.492) 21.121 2.255 ( 13.999 13.999 0.376) 19.801 2.863 ( 1.695 1.695 -2.845) 3.721 3.042 ( 3.824 3.824 3.405) 6.391 3.133 ( 12.258 12.258 -4.568) 17.927 3.425 ( 2.382 2.382 -1.443) 3.664 3.533 ( 2.222 2.222 1.400) 3.441 3.656 ( 3.259 3.259 1.815) 4.954 4.015 ( 0.730 0.730 -5.208) 5.309 4.550 ( -4.192 -4.192 2.127) 6.298 4.651 ( 10.871 10.871 -0.195) 15.375 4.772 ( 8.976 8.976 -0.934) 12.729 7.237 ( -22.868 -22.868 -0.018) 32.340 8.031 ( -6.269 -6.269 0.135) 8.867 8.368 ( -12.276 -12.276 1.125) 17.397 10.244 ( -16.340 -16.340 1.832) 23.181 11.329 ( -31.643 -31.643 -0.619) 44.755 11.668 ( -33.864 -33.864 0.179) 47.892 13.322 ( -9.559 -9.559 0.198) 13.521 13.369 ( 7.209 7.209 0.563) 10.210 13.453 ( -3.951 -3.951 -0.463) 5.607 15.752 ( 3.272 3.272 -0.743) 4.686 16.714 ( 13.055 13.055 6.601) 19.607 17.747 ( 4.171 4.171 -5.877) 8.327 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 13.857 13.164 0.843) 19.132 2.519 ( 11.472 12.110 0.127) 16.682 2.899 ( 1.464 2.242 -2.495) 3.660 3.098 ( 0.990 5.137 2.878) 5.971 3.384 ( 11.183 10.988 -3.693) 16.107 3.471 ( 3.423 3.686 -1.006) 5.130 3.557 ( 0.613 2.875 0.628) 3.006 3.727 ( 3.322 3.331 2.139) 5.167 4.003 ( -1.711 2.142 -3.886) 4.756 4.472 ( -2.806 -4.927 1.523) 5.871 4.851 ( 8.429 9.634 -0.545) 12.813 4.937 ( 6.814 8.497 -0.474) 10.902 6.897 ( -12.204 -41.688 -0.028) 43.438 8.065 ( 7.971 -21.995 -0.124) 23.395 8.231 ( 1.844 -14.446 0.186) 14.565 9.836 ( -26.616 -14.038 1.185) 30.114 10.745 ( -25.592 -34.349 0.351) 42.836 11.087 ( -20.879 -41.492 0.409) 46.451 13.046 ( -14.174 -5.651 -0.317) 15.262 13.360 ( -2.486 -19.583 -1.329) 19.785 13.538 ( 5.130 9.674 1.777) 11.093 15.826 ( 3.566 8.689 -1.021) 9.448 16.919 ( 7.331 12.482 6.062) 15.693 17.789 ( 0.533 6.689 -4.738) 8.214 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 3.764 12.117 -1.390) 12.764 2.751 ( 8.710 11.480 0.796) 14.432 2.914 ( 0.117 1.894 -1.484) 2.409 3.072 ( -2.726 6.344 2.946) 7.507 3.484 ( 1.666 4.049 1.124) 4.521 3.553 ( -0.003 5.620 -2.255) 6.055 3.625 ( 5.988 13.969 0.034) 15.198 3.777 ( 1.359 3.710 -0.324) 3.964 3.958 ( -2.047 1.071 -2.774) 3.610 4.448 ( 0.003 -7.785 0.928) 7.841 4.975 ( 3.363 9.639 -0.681) 10.231 5.032 ( 2.374 7.481 -0.174) 7.850 6.719 ( -4.954 -49.892 0.156) 50.137 8.252 ( 7.200 -32.242 -0.411) 33.039 8.497 ( 23.162 -23.973 -0.827) 33.345 9.183 ( -34.172 -10.553 0.083) 35.764 10.346 ( -11.731 -33.317 1.231) 35.344 10.844 ( -4.845 -42.862 1.264) 43.153 12.827 ( -6.186 -8.233 -0.222) 10.301 13.323 ( -1.039 -22.917 -1.213) 22.973 13.606 ( 1.655 9.946 1.413) 10.181 15.880 ( 1.471 11.165 -1.153) 11.320 17.015 ( 2.324 12.057 5.768) 13.566 17.789 ( -0.176 7.925 -4.163) 8.954 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 9.198 9.198 -0.151) 13.009 2.760 ( 12.769 12.769 1.243) 18.101 2.946 ( 1.884 1.884 -1.961) 3.308 3.201 ( 3.923 3.923 2.794) 6.212 3.520 ( 2.319 2.319 0.760) 3.366 3.584 ( 8.857 8.857 -6.802) 14.254 3.601 ( 2.055 2.055 -0.493) 2.947 3.831 ( 6.496 6.496 5.010) 10.464 4.015 ( -1.047 -1.047 -3.213) 3.538 4.380 ( -4.199 -4.199 1.042) 6.029 5.031 ( 7.813 7.813 -0.544) 11.062 5.095 ( 6.460 6.460 -0.379) 9.144 6.189 ( -27.934 -27.934 0.474) 39.508 7.776 ( -7.272 -7.272 -0.633) 10.304 8.004 ( -5.090 -5.090 -0.919) 7.257 9.603 ( -14.266 -14.266 2.356) 20.313 10.163 ( -22.892 -22.892 1.103) 32.393 10.297 ( -31.736 -31.736 0.121) 44.882 12.907 ( -10.666 -10.666 -0.384) 15.088 12.979 ( -13.365 -13.365 -1.047) 18.930 13.688 ( 5.246 5.246 1.613) 7.593 15.982 ( 6.357 6.357 -1.314) 9.086 17.111 ( 6.760 6.760 5.188) 10.877 17.872 ( 2.111 2.111 -4.060) 5.039 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 3.655 7.944 -0.561) 8.763 2.958 ( 0.337 2.713 -0.589) 2.797 2.980 ( 6.643 10.108 1.030) 12.139 3.225 ( -1.005 7.811 3.014) 8.432 3.552 ( 0.940 2.893 1.829) 3.549 3.627 ( 0.704 4.379 -2.798) 5.244 3.775 ( 8.170 2.011 -3.232) 9.014 3.940 ( -0.559 6.506 -0.503) 6.550 3.981 ( 1.523 4.055 0.456) 4.356 4.306 ( -2.662 -5.703 0.802) 6.345 5.151 ( 3.620 7.506 -0.518) 8.349 5.181 ( 1.838 6.564 -0.372) 6.827 5.793 ( -10.402 -39.638 0.968) 40.991 7.716 ( -0.412 -20.416 -1.087) 20.449 8.056 ( 7.305 -14.467 -2.696) 16.430 9.156 ( -21.662 2.493 1.931) 21.891 9.845 ( -8.086 -17.002 1.873) 18.920 9.965 ( -4.743 -41.722 1.560) 42.020 12.658 ( -7.824 -7.700 -0.444) 10.986 12.864 ( -2.290 -20.991 -0.830) 21.132 13.756 ( 1.621 5.156 1.529) 5.617 16.071 ( 2.293 7.502 -1.482) 7.984 17.199 ( 2.100 6.394 4.721) 8.221 17.893 ( 0.348 2.942 -3.699) 4.738 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 2.462 2.462 0.519) 3.520 2.990 ( 0.451 0.451 0.245) 0.683 3.145 ( 4.823 4.823 1.639) 7.015 3.339 ( 2.748 2.748 3.528) 5.248 3.597 ( 1.353 1.353 1.634) 2.516 3.739 ( 4.361 4.361 -3.033) 6.873 3.810 ( 2.858 2.858 -3.123) 5.108 3.916 ( -3.774 -3.774 -2.725) 5.993 4.134 ( 5.937 5.937 1.652) 8.557 4.228 ( -2.634 -2.634 1.029) 3.865 5.203 ( -16.318 -16.318 1.302) 23.114 5.264 ( 3.225 3.225 -0.533) 4.592 5.275 ( 2.282 2.282 -0.469) 3.262 7.436 ( -7.023 -7.023 -1.576) 10.057 7.947 ( 1.163 1.163 -5.044) 5.305 9.177 ( -5.857 -5.857 3.130) 8.854 9.278 ( -15.337 -15.337 2.156) 21.797 9.655 ( -4.075 -4.075 2.612) 6.328 12.541 ( -5.808 -5.808 -0.481) 8.228 12.545 ( -6.325 -6.325 -0.538) 8.961 13.823 ( 1.569 1.569 1.569) 2.718 16.175 ( 2.619 2.619 -1.685) 4.069 17.282 ( 1.962 1.962 4.154) 4.995 17.926 ( 0.635 0.635 -3.434) 3.549 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 10.689) 10.689 0.573 ( 0.000 0.000 10.689) 10.689 1.089 ( -0.000 -0.000 19.801) 19.801 1.636 ( 0.000 -0.000 -4.156) 4.156 1.636 ( 0.000 0.000 -4.156) 4.156 3.100 ( 0.000 0.000 -0.258) 0.258 3.100 ( -0.000 0.000 -0.258) 0.258 3.130 ( -0.000 0.000 -0.304) 0.304 3.130 ( -0.000 0.000 -0.304) 0.304 3.482 ( -0.000 0.000 -12.346) 12.346 5.017 ( 0.000 0.000 7.251) 7.251 5.774 ( 0.000 0.000 -1.277) 1.277 8.522 ( 0.000 0.000 0.062) 0.062 8.522 ( 0.000 0.000 0.062) 0.062 8.978 ( 0.000 0.000 -0.084) 0.084 8.978 ( -0.000 -0.000 -0.084) 0.084 9.617 ( -0.000 0.000 0.196) 0.196 13.600 ( 0.000 0.000 -0.154) 0.154 14.472 ( -0.000 0.000 -0.192) 0.192 14.472 ( 0.000 0.000 -0.192) 0.192 14.716 ( -0.000 -0.000 0.249) 0.249 14.716 ( 0.000 0.000 0.249) 0.249 15.746 ( -0.000 0.000 6.500) 6.500 16.738 ( -0.000 0.000 -1.243) 1.243 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 21.428 0.000 6.568) 22.412 0.857 ( 8.103 0.000 13.690) 15.908 1.112 ( 18.237 0.000 3.222) 18.519 1.697 ( 5.612 0.000 -3.578) 6.656 1.892 ( 21.076 0.000 1.775) 21.151 3.111 ( -0.029 0.000 0.234) 0.236 3.130 ( 1.344 0.000 0.441) 1.415 3.131 ( 1.255 0.000 -0.816) 1.497 3.239 ( 9.983 0.000 -0.291) 9.987 3.539 ( 6.077 0.000 -12.048) 13.494 4.549 ( -27.315 0.000 12.579) 30.072 5.649 ( -11.384 0.000 -0.338) 11.389 8.656 ( 12.971 0.000 0.077) 12.971 9.115 ( 13.378 0.000 -0.086) 13.378 9.206 ( 20.102 0.000 1.265) 20.142 9.599 ( -1.290 0.000 0.484) 1.378 9.747 ( 83.169 0.000 -23.692) 86.477 13.568 ( -2.868 0.000 -0.508) 2.913 14.291 ( -20.982 0.000 8.109) 22.494 14.432 ( -3.963 0.000 -0.147) 3.965 14.690 ( -2.581 0.000 0.202) 2.588 14.789 ( 8.230 0.000 12.776) 15.198 15.745 ( 3.018 0.000 -16.960) 17.227 16.677 ( -5.713 0.000 -1.054) 5.809 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 7.868 0.000 7.747) 11.042 1.293 ( 21.601 0.000 3.105) 21.823 1.695 ( 30.369 0.000 -2.669) 30.487 1.839 ( 7.781 0.000 -2.305) 8.115 2.388 ( 26.539 0.000 5.455) 27.094 3.088 ( -1.754 0.000 0.065) 1.755 3.174 ( 3.597 0.000 -0.927) 3.715 3.189 ( 3.864 0.000 -0.677) 3.923 3.443 ( 8.407 0.000 1.428) 8.527 3.698 ( 7.855 0.000 -8.585) 11.637 4.164 ( -10.293 0.000 5.307) 11.581 5.366 ( -15.472 0.000 1.513) 15.546 9.027 ( 23.123 0.000 0.109) 23.123 9.434 ( -5.539 0.000 3.848) 6.744 9.502 ( 24.279 0.000 -0.083) 24.279 9.780 ( 24.093 0.000 0.885) 24.109 11.134 ( 52.115 0.000 -19.338) 55.588 13.490 ( -6.510 0.000 1.522) 6.685 13.707 ( -30.785 0.000 13.157) 33.479 14.312 ( -7.950 0.000 -0.021) 7.950 14.613 ( -4.973 0.000 0.066) 4.974 14.992 ( 10.869 0.000 16.090) 19.417 15.885 ( 8.134 0.000 -28.839) 29.964 16.522 ( -9.188 0.000 -2.905) 9.636 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 16.081 0.000 3.580) 16.475 1.685 ( 16.912 0.000 1.281) 16.961 1.991 ( 6.896 0.000 -1.054) 6.977 2.226 ( 20.829 0.000 -4.072) 21.224 2.904 ( 22.589 0.000 6.754) 23.576 3.046 ( -2.402 0.000 0.001) 2.402 3.272 ( 4.983 0.000 -0.881) 5.060 3.278 ( 4.764 0.000 -0.595) 4.801 3.548 ( 3.406 0.000 2.828) 4.427 3.769 ( 0.474 0.000 -6.956) 6.972 4.188 ( 10.960 0.000 -2.372) 11.214 5.064 ( -13.492 0.000 2.769) 13.774 9.193 ( -17.266 0.000 4.105) 17.747 9.557 ( 28.279 0.000 0.133) 28.279 10.068 ( 31.021 0.000 -0.059) 31.021 10.268 ( 22.044 0.000 1.477) 22.094 11.933 ( 29.050 0.000 -6.817) 29.839 13.001 ( -28.948 0.000 10.414) 30.764 13.501 ( 0.231 0.000 -4.157) 4.164 14.111 ( -11.921 0.000 0.161) 11.922 14.492 ( -6.915 0.000 -0.132) 6.916 15.220 ( 11.516 0.000 14.535) 18.544 15.957 ( -3.123 0.000 -12.773) 13.150 16.342 ( -7.301 0.000 -10.851) 13.078 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 19.453 0.000 2.337) 19.593 1.975 ( 11.826 0.000 0.255) 11.829 2.110 ( 4.839 0.000 -0.164) 4.842 2.510 ( 7.671 0.000 -4.518) 8.902 2.994 ( -2.645 0.000 -0.009) 2.645 3.194 ( 4.698 0.000 4.896) 6.786 3.303 ( -2.091 0.000 0.021) 2.091 3.374 ( 4.517 0.000 -0.491) 4.543 3.699 ( 11.119 0.000 0.783) 11.147 3.848 ( 8.936 0.000 -6.777) 11.215 4.456 ( 13.496 0.000 -2.832) 13.790 4.857 ( -6.225 0.000 2.538) 6.723 8.760 ( -24.507 0.000 1.833) 24.576 10.130 ( 27.418 0.000 0.142) 27.419 10.651 ( 15.843 0.000 0.801) 15.863 10.724 ( 32.991 0.000 -0.024) 32.991 12.319 ( 4.560 0.000 5.532) 7.170 12.557 ( -9.427 0.000 -1.326) 9.519 13.579 ( 7.587 0.000 -4.950) 9.060 13.832 ( -15.588 0.000 0.365) 15.592 14.340 ( -7.884 0.000 -0.352) 7.892 15.442 ( 9.780 0.000 14.152) 17.202 15.761 ( -14.060 0.000 -0.996) 14.095 16.239 ( -3.895 0.000 -14.560) 15.072 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 19.136 0.000 2.703) 19.325 2.165 ( 6.696 0.000 -0.169) 6.698 2.188 ( 3.208 0.000 0.196) 3.214 2.585 ( 1.096 0.000 -4.390) 4.525 2.943 ( -2.263 0.000 0.028) 2.263 3.138 ( -8.325 0.000 0.551) 8.344 3.254 ( -1.525 0.000 -0.921) 1.782 3.453 ( 3.199 0.000 -0.389) 3.223 3.870 ( 4.932 0.000 1.076) 5.048 4.097 ( 12.873 0.000 -5.014) 13.815 4.693 ( 9.366 0.000 -2.446) 9.680 4.817 ( 1.386 0.000 1.241) 1.861 8.272 ( -21.805 0.000 -2.388) 21.935 10.623 ( 20.376 0.000 0.149) 20.376 10.913 ( 10.176 0.000 0.301) 10.181 11.367 ( 29.599 0.000 -0.022) 29.599 12.142 ( -10.615 0.000 3.222) 11.093 12.621 ( 4.953 0.000 0.522) 4.980 13.491 ( -17.590 0.000 0.573) 17.599 13.787 ( 11.873 0.000 -4.181) 12.587 14.186 ( -6.878 0.000 -0.550) 6.900 15.435 ( -14.287 0.000 0.023) 14.287 15.618 ( 4.666 0.000 14.461) 15.195 16.169 ( -2.744 0.000 -11.358) 11.685 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 0.904 0.000 0.644) 1.110 2.267 ( 2.445 0.000 -0.676) 2.536 2.286 ( 11.186 0.000 4.577) 12.086 2.590 ( -0.243 0.000 -3.815) 3.823 2.909 ( -0.950 0.000 0.086) 0.954 2.957 ( -7.218 0.000 -2.304) 7.577 3.232 ( -0.645 0.000 -2.099) 2.196 3.498 ( 1.151 0.000 -0.327) 1.196 3.920 ( 0.811 0.000 1.435) 1.648 4.289 ( 5.163 0.000 -4.970) 7.166 4.822 ( 3.261 0.000 -2.116) 3.887 4.858 ( 1.563 0.000 0.000) 1.563 7.951 ( -8.623 0.000 -5.357) 10.151 10.915 ( 7.677 0.000 0.161) 7.679 11.057 ( 3.772 0.000 0.300) 3.784 11.851 ( 15.300 0.000 -0.124) 15.301 11.993 ( -3.895 0.000 0.748) 3.966 12.682 ( 1.347 0.000 2.353) 2.712 13.174 ( -11.032 0.000 0.797) 11.060 13.994 ( 6.661 0.000 -2.953) 7.286 14.083 ( -2.878 0.000 -0.673) 2.955 15.193 ( -7.518 0.000 -0.749) 7.555 15.677 ( 1.144 0.000 13.524) 13.572 16.136 ( -0.592 0.000 -8.002) 8.024 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 8.645 8.645 7.102) 14.139 0.897 ( -0.033 -0.033 11.458) 11.458 1.475 ( 26.320 26.320 -0.551) 37.226 1.761 ( 5.981 5.981 -4.442) 9.553 2.071 ( 16.061 16.061 4.523) 23.159 3.033 ( -3.190 -3.190 -0.359) 4.525 3.156 ( 2.705 2.705 -0.500) 3.858 3.282 ( 7.272 7.272 0.046) 10.285 3.289 ( 5.864 5.864 1.484) 8.425 3.578 ( 4.361 4.361 -12.138) 13.616 4.368 ( -13.831 -13.831 10.488) 22.194 5.557 ( -8.722 -8.722 0.343) 12.340 8.524 ( -0.148 -0.148 0.647) 0.680 8.895 ( -4.343 -4.343 0.292) 6.149 9.572 ( -2.523 -2.523 0.971) 3.698 9.694 ( 29.252 29.252 1.518) 41.396 10.563 ( 56.483 56.483 -23.865) 83.368 13.523 ( -4.147 -4.147 -1.001) 5.949 14.120 ( -19.847 -19.847 15.026) 31.836 14.310 ( -8.095 -8.095 0.054) 11.448 14.553 ( -7.767 -7.767 0.340) 10.990 14.957 ( 11.174 11.174 16.308) 22.708 15.878 ( 11.407 11.407 -28.916) 33.112 16.630 ( -4.258 -4.258 -1.661) 6.247 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 9.095 3.618 6.318) 11.650 1.135 ( 21.822 -6.026 3.587) 22.921 1.917 ( 8.862 7.088 -3.437) 11.857 2.007 ( 24.811 21.706 -2.055) 33.030 2.474 ( 22.540 8.472 5.936) 24.801 2.989 ( -1.290 -4.770 -1.020) 5.046 3.226 ( 4.071 3.394 -0.590) 5.333 3.339 ( 2.268 10.002 1.044) 10.309 3.483 ( 8.128 4.579 1.528) 9.453 3.709 ( 7.362 1.067 -9.169) 11.807 4.133 ( -6.855 -2.678 3.662) 8.220 5.322 ( -13.700 -4.406 1.790) 14.502 8.726 ( 18.213 -20.005 0.571) 27.060 8.970 ( 10.626 -24.988 1.058) 27.174 9.475 ( -7.276 -2.724 1.798) 7.975 10.286 ( 27.832 28.958 2.063) 40.217 11.570 ( 40.905 33.653 -14.431) 54.900 13.411 ( -8.123 -7.436 0.420) 11.021 13.586 ( -27.197 -11.690 12.683) 32.206 14.132 ( -10.135 -14.588 0.598) 17.773 14.407 ( -7.159 -14.342 0.298) 16.032 15.195 ( 12.295 15.346 15.258) 24.889 16.085 ( 5.455 12.182 -22.797) 26.418 16.541 ( -3.019 4.186 -8.764) 10.170 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 16.144 4.226 3.128) 16.978 1.569 ( 19.798 -6.771 1.365) 20.968 2.095 ( 8.267 9.345 -1.511) 12.568 2.434 ( 16.409 15.593 -2.721) 22.799 2.924 ( 19.112 1.604 5.852) 20.053 2.974 ( 0.419 -3.837 -1.216) 4.047 3.316 ( 4.755 3.523 -0.604) 5.949 3.378 ( 0.803 6.384 1.537) 6.615 3.590 ( 4.095 5.168 1.274) 6.715 3.801 ( 2.402 3.283 -7.257) 8.319 4.186 ( 11.149 -0.067 -2.120) 11.349 5.042 ( -12.965 -2.131 2.803) 13.435 9.131 ( -4.686 -12.200 4.305) 13.760 9.200 ( 23.222 -27.464 0.257) 35.967 9.393 ( 11.773 -32.244 -0.298) 34.327 10.786 ( 21.454 21.417 1.616) 30.357 12.220 ( 23.722 23.080 -3.453) 33.276 12.984 ( -23.435 -0.953 7.749) 24.701 13.371 ( -2.166 -12.682 -4.719) 13.704 13.892 ( -13.626 -18.567 0.720) 23.042 14.255 ( -7.779 -17.186 0.253) 18.866 15.450 ( 12.732 18.608 13.401) 26.229 16.025 ( -9.926 0.786 -4.219) 10.814 16.537 ( 1.133 19.551 -17.766) 26.441 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 19.191 3.873 2.160) 19.697 1.911 ( 13.761 -3.922 0.046) 14.309 2.241 ( 6.035 11.870 -0.020) 13.316 2.653 ( 5.837 10.894 -3.392) 12.816 2.953 ( -1.330 -2.501 -1.104) 3.040 3.195 ( 4.884 0.239 4.042) 6.344 3.353 ( -2.572 3.653 1.002) 4.578 3.413 ( 4.295 3.671 -0.302) 5.658 3.717 ( 8.159 1.620 -0.847) 8.361 3.919 ( 10.480 7.252 -5.796) 14.001 4.455 ( 13.519 0.035 -2.343) 13.720 4.838 ( -6.394 -1.802 2.517) 7.104 8.764 ( -23.304 0.162 1.819) 23.376 9.751 ( 27.456 -32.730 0.108) 42.721 9.792 ( 21.765 -49.300 0.519) 53.893 11.164 ( 16.436 7.696 0.760) 18.165 12.476 ( -2.397 13.284 7.210) 15.304 12.689 ( -0.957 11.453 -2.973) 11.871 13.384 ( 2.316 -18.773 -5.325) 19.651 13.585 ( -16.394 -21.230 0.521) 26.828 14.111 ( -5.581 -15.478 0.016) 16.453 15.686 ( 7.451 17.828 11.044) 22.256 15.772 ( -11.149 2.081 2.014) 11.519 16.534 ( -1.654 24.509 -14.536) 28.543 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 18.641 3.236 2.509) 19.085 2.125 ( 7.581 -2.050 -0.838) 7.898 2.338 ( 3.579 13.789 0.667) 14.261 2.718 ( 1.749 10.206 -3.355) 10.885 2.913 ( -2.301 -1.499 -1.212) 3.002 3.157 ( -7.131 1.628 0.209) 7.317 3.302 ( -1.634 4.175 0.182) 4.487 3.485 ( 2.807 3.028 -0.213) 4.134 3.860 ( 4.803 -0.895 0.040) 4.885 4.169 ( 12.131 6.904 -4.454) 14.651 4.692 ( 9.415 0.074 -1.977) 9.621 4.793 ( 1.161 -2.323 1.249) 2.882 8.294 ( -21.107 1.891 -2.199) 21.305 10.192 ( 16.660 -49.660 0.456) 52.382 10.259 ( 21.661 -32.252 0.235) 38.851 11.462 ( 12.822 -11.725 0.567) 17.384 12.360 ( -3.556 21.276 2.559) 21.722 12.753 ( 3.237 7.774 0.430) 8.432 13.219 ( -17.725 -22.658 1.179) 28.792 13.406 ( -3.238 -32.440 -3.790) 32.821 14.082 ( 3.273 -6.468 -1.008) 7.319 15.459 ( -13.715 1.667 -0.312) 13.820 15.885 ( 6.702 22.154 14.091) 27.097 16.487 ( -2.354 26.023 -11.227) 28.439 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 2.423 -1.761 -1.216) 3.233 2.308 ( 10.808 3.360 3.689) 11.904 2.385 ( 0.901 13.932 1.062) 14.001 2.739 ( 0.151 11.695 -2.550) 11.970 2.877 ( -0.711 -2.195 -1.302) 2.649 2.993 ( -6.710 3.455 -2.361) 7.908 3.281 ( -0.583 4.194 -0.711) 4.294 3.524 ( 1.011 2.541 -0.172) 2.740 3.912 ( 0.935 -0.760 0.515) 1.310 4.350 ( 4.853 5.832 -4.371) 8.756 4.822 ( 3.298 0.149 -1.710) 3.718 4.833 ( 1.584 -2.506 0.118) 2.967 7.983 ( -8.396 2.754 -5.014) 10.160 10.428 ( 6.135 -45.728 0.139) 46.138 10.576 ( 8.567 -30.135 0.358) 31.331 11.653 ( 5.133 -27.746 0.902) 28.232 12.372 ( 3.592 28.839 0.505) 29.066 12.806 ( 1.791 8.215 1.794) 8.597 12.894 ( -11.907 -22.495 1.089) 25.475 13.309 ( -4.115 -46.970 -2.275) 47.205 14.182 ( 4.113 -2.622 -1.372) 5.067 15.243 ( -6.397 4.912 -0.724) 8.098 15.971 ( 1.936 23.539 13.949) 27.430 16.454 ( -0.779 26.193 -9.170) 27.763 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 10.202 10.202 3.808) 14.921 1.193 ( 11.638 11.638 3.752) 16.881 2.097 ( 10.268 10.268 -4.558) 15.220 2.427 ( 18.386 18.386 0.119) 26.002 2.714 ( 14.209 14.209 4.575) 20.609 2.923 ( -1.545 -1.545 -1.820) 2.843 3.310 ( 4.615 4.615 -0.609) 6.555 3.452 ( 1.510 1.510 4.952) 5.393 3.676 ( 11.624 11.624 0.231) 16.440 3.742 ( 2.950 2.950 -9.641) 10.504 4.091 ( 0.037 0.037 -0.172) 0.180 5.185 ( -9.033 -9.033 2.436) 13.005 8.479 ( -2.504 -2.504 1.314) 3.777 8.600 ( -10.494 -10.494 0.824) 14.864 9.375 ( -7.656 -7.656 2.105) 11.030 10.774 ( 18.123 18.123 3.082) 25.815 12.232 ( 29.200 29.200 -5.835) 41.705 13.210 ( -12.371 -12.371 -2.642) 17.694 13.288 ( -14.786 -14.786 8.767) 22.674 13.807 ( -16.968 -16.968 0.486) 24.002 14.144 ( -11.331 -11.331 0.972) 16.054 15.527 ( 16.803 16.803 13.276) 27.220 16.139 ( -5.425 -5.425 -4.779) 9.039 16.756 ( 13.668 13.668 -21.188) 28.680 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 15.602 9.920 2.397) 18.643 1.525 ( 18.916 3.426 2.006) 19.328 2.319 ( 11.260 11.806 -3.049) 16.597 2.714 ( 8.950 9.647 0.320) 13.163 2.895 ( 3.348 -0.821 1.576) 3.791 3.038 ( 12.416 7.843 -0.533) 14.696 3.405 ( 4.591 4.856 -0.589) 6.709 3.450 ( -0.913 1.537 4.214) 4.577 3.745 ( 0.432 7.127 -5.188) 8.826 3.925 ( 9.490 10.009 -3.532) 14.238 4.203 ( 11.291 2.428 -1.799) 11.689 4.975 ( -10.906 -4.588 2.852) 12.171 8.552 ( 5.237 -32.373 1.069) 32.811 8.612 ( 14.281 -23.907 0.988) 27.866 9.143 ( -15.620 -6.812 2.128) 17.173 11.006 ( 5.337 0.552 3.177) 6.236 12.681 ( 12.731 19.475 2.950) 23.453 12.924 ( -13.621 -14.197 0.546) 19.681 13.111 ( -1.873 -0.974 -5.235) 5.645 13.450 ( -18.105 -24.154 0.768) 30.196 13.945 ( -8.201 -13.007 0.988) 15.408 15.852 ( 13.454 18.157 10.621) 24.970 15.970 ( -8.602 -3.274 0.603) 9.223 16.971 ( 6.832 19.839 -17.484) 27.312 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 18.273 8.699 1.949) 20.332 1.887 ( 15.787 2.409 0.293) 15.972 2.531 ( 9.334 15.418 -0.387) 18.028 2.793 ( 1.323 1.002 -1.973) 2.578 2.982 ( 3.228 5.803 0.305) 6.648 3.216 ( 4.109 2.403 0.511) 4.788 3.426 ( -0.993 3.706 2.150) 4.398 3.501 ( 4.142 4.496 -1.037) 6.201 3.767 ( 2.640 3.470 -3.908) 5.855 4.129 ( 11.300 12.778 -3.351) 17.384 4.471 ( 13.439 2.033 -1.235) 13.648 4.787 ( -6.724 -3.231 2.397) 7.836 8.744 ( -21.501 -5.536 1.124) 22.231 8.775 ( 15.754 -46.817 1.156) 49.410 9.009 ( 22.185 -36.708 0.157) 42.892 11.034 ( -1.573 -16.809 1.854) 16.983 12.626 ( -11.826 -25.912 -1.950) 28.550 12.774 ( -5.919 8.304 4.430) 11.118 13.082 ( -10.665 -16.270 1.299) 19.498 13.186 ( -1.257 2.895 -4.402) 5.416 13.849 ( -0.024 -11.092 -0.215) 11.094 15.723 ( -11.413 -1.809 -0.207) 11.557 16.155 ( 12.490 22.330 11.784) 28.169 17.041 ( 0.652 22.934 -12.763) 26.255 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 16.705 6.912 2.035) 18.193 2.140 ( 9.719 4.160 -0.875) 10.608 2.686 ( 5.836 19.161 1.162) 20.064 2.818 ( 1.242 -0.413 -2.340) 2.681 3.002 ( -0.711 8.939 -0.485) 8.980 3.207 ( -4.135 3.724 -1.522) 5.769 3.399 ( -1.432 5.112 1.254) 5.455 3.565 ( 2.247 4.452 -0.710) 5.038 3.844 ( 3.779 -0.252 -2.190) 4.374 4.358 ( 10.363 11.216 -2.896) 15.543 4.705 ( 8.432 0.921 -0.497) 8.496 4.728 ( 1.327 -3.339 0.776) 3.676 8.305 ( -19.778 -3.685 -1.809) 20.200 9.141 ( 19.039 -50.480 0.820) 53.957 9.480 ( 22.447 -41.787 0.292) 47.435 10.961 ( -5.452 -32.978 0.903) 33.438 12.394 ( -10.693 -41.874 -1.487) 43.243 12.539 ( -14.039 -21.874 1.231) 26.020 12.967 ( -1.370 13.402 1.873) 13.602 13.101 ( -7.042 3.225 -0.545) 7.765 13.931 ( 6.070 -9.222 -1.402) 11.129 15.515 ( -8.641 4.253 -0.457) 9.642 16.362 ( 7.748 23.059 12.153) 27.193 17.026 ( -1.433 24.673 -10.065) 26.685 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 2.591 4.335 -1.587) 5.294 2.401 ( 10.127 6.137 2.759) 12.158 2.762 ( 1.569 21.706 1.274) 21.800 2.837 ( 0.487 -0.974 -2.754) 2.962 2.959 ( -3.132 7.372 1.953) 8.244 3.122 ( -2.349 10.159 -4.772) 11.467 3.376 ( -0.742 4.782 0.870) 4.917 3.595 ( 0.740 4.180 -0.393) 4.263 3.893 ( 1.100 -0.951 -1.542) 2.120 4.511 ( 4.126 9.702 -2.698) 10.883 4.757 ( 1.556 -4.848 0.265) 5.098 4.838 ( 3.301 1.709 -0.811) 3.805 8.012 ( -7.899 -2.621 -3.879) 9.182 9.466 ( 10.350 -45.627 0.132) 46.787 9.834 ( 10.326 -40.914 0.433) 42.199 10.839 ( -4.913 -49.621 1.024) 49.874 12.220 ( -5.337 -53.338 -1.129) 53.616 12.324 ( -5.838 -28.817 0.934) 29.418 12.959 ( -0.020 23.493 0.843) 23.508 12.978 ( -3.644 3.168 0.918) 4.915 14.029 ( 2.783 -11.788 -1.433) 12.196 15.392 ( -3.175 9.746 -0.713) 10.275 16.465 ( 2.480 23.383 12.370) 26.569 17.002 ( -0.703 25.315 -8.876) 26.836 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 14.314 14.314 1.953) 20.337 1.706 ( 13.573 13.573 1.797) 19.280 2.558 ( 12.082 12.082 -4.031) 17.556 2.784 ( -0.043 -0.043 -2.122) 2.123 2.966 ( 5.922 5.922 6.692) 10.721 3.209 ( 7.182 7.182 -4.015) 10.922 3.475 ( 1.504 1.504 3.963) 4.498 3.503 ( 4.728 4.728 -0.259) 6.692 3.827 ( 1.748 1.748 -8.087) 8.456 4.173 ( 12.454 12.454 0.163) 17.613 4.317 ( 9.480 9.480 -2.078) 13.566 4.856 ( -7.100 -7.100 2.687) 10.394 8.043 ( -16.953 -16.953 0.547) 23.982 8.303 ( -6.063 -6.063 0.957) 8.627 8.947 ( -13.136 -13.136 2.100) 18.696 10.881 ( -10.516 -10.516 3.312) 15.236 12.463 ( -24.427 -24.427 -2.441) 34.630 12.923 ( -26.776 -26.776 0.609) 37.873 13.007 ( 11.154 11.154 6.357) 17.007 13.277 ( 9.928 9.928 -6.428) 15.442 13.715 ( -9.738 -9.738 0.986) 13.806 15.823 ( -6.683 -6.683 -0.232) 9.454 16.257 ( 17.543 17.543 10.840) 27.075 17.280 ( 10.540 10.540 -13.659) 20.218 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 16.613 12.628 1.865) 20.950 2.016 ( 15.450 9.985 0.617) 18.406 2.787 ( 0.846 -0.084 -2.666) 2.798 2.817 ( 13.184 12.083 -2.384) 18.042 3.070 ( 3.982 2.915 5.590) 7.457 3.297 ( 1.964 4.557 -4.135) 6.459 3.507 ( 1.044 4.029 2.437) 4.823 3.592 ( 3.834 4.681 -0.364) 6.062 3.846 ( 0.687 3.753 -5.873) 7.003 4.401 ( 10.534 13.350 -0.970) 17.033 4.555 ( 12.227 6.402 -0.513) 13.811 4.711 ( -6.138 -4.042 1.812) 7.569 7.863 ( -2.296 -38.988 0.095) 39.056 8.355 ( 10.276 -24.847 0.561) 26.894 8.638 ( -15.123 -9.590 1.477) 17.969 10.637 ( -13.640 -19.663 1.922) 24.008 11.973 ( -23.621 -33.834 -1.573) 41.293 12.368 ( -26.837 -32.813 0.638) 42.395 13.191 ( 6.810 12.974 3.536) 15.074 13.336 ( -6.281 5.454 -2.205) 8.606 13.625 ( 2.273 -11.685 -0.957) 11.943 15.703 ( -4.773 0.194 -0.411) 4.794 16.568 ( 12.958 17.964 10.245) 24.404 17.412 ( 3.194 13.647 -10.390) 17.447 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 11.662 10.236 0.622) 15.530 2.294 ( 14.036 10.318 0.456) 17.426 2.814 ( 1.575 0.626 -2.671) 3.164 3.047 ( 7.090 13.985 2.855) 15.938 3.132 ( 3.225 5.276 1.677) 6.407 3.315 ( 0.566 6.129 -4.648) 7.713 3.504 ( -1.239 5.013 1.613) 5.410 3.652 ( 2.085 4.327 -1.024) 4.911 3.865 ( 1.098 2.356 -3.678) 4.504 4.581 ( 4.731 5.345 0.839) 7.188 4.645 ( 2.787 1.432 -0.769) 3.226 4.781 ( 8.693 5.509 -0.366) 10.298 7.809 ( -6.718 -45.315 -0.772) 45.816 8.502 ( 6.510 -12.778 0.723) 14.359 8.669 ( 18.279 -36.505 0.154) 40.826 10.291 ( -21.611 -29.701 0.592) 36.736 11.519 ( -20.781 -41.823 -0.627) 46.705 11.901 ( -17.793 -36.663 0.888) 40.762 13.123 ( -10.256 -1.653 -0.090) 10.388 13.315 ( 3.825 15.473 1.766) 16.036 13.690 ( 2.551 -14.796 -1.490) 15.088 15.637 ( -1.815 7.632 -0.712) 7.877 16.776 ( 7.638 17.475 10.083) 21.573 17.437 ( -0.079 15.755 -8.477) 17.891 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 2.900 10.220 -1.445) 10.721 2.557 ( 8.922 9.206 1.459) 12.903 2.839 ( 0.664 1.252 -2.502) 2.876 3.053 ( -2.936 4.003 4.586) 6.758 3.215 ( 2.725 20.782 0.866) 20.977 3.345 ( 1.798 10.316 -5.078) 11.638 3.470 ( -1.590 4.527 1.607) 5.060 3.680 ( 0.726 3.978 -1.119) 4.195 3.882 ( 0.444 0.067 -2.856) 2.891 4.619 ( 1.193 -5.991 1.251) 6.236 4.744 ( 3.314 10.138 -1.894) 10.833 4.903 ( 3.120 4.827 -0.143) 5.749 7.650 ( -5.589 -36.988 -1.467) 37.436 8.818 ( 18.025 -15.675 -0.257) 23.888 8.996 ( 10.706 -40.552 0.135) 41.942 9.806 ( -21.615 -47.950 -0.021) 52.597 11.183 ( -10.276 -47.068 0.126) 48.177 11.673 ( -5.192 -36.030 1.172) 36.421 12.962 ( -4.533 -4.504 0.250) 6.395 13.368 ( 1.294 16.598 1.184) 16.690 13.720 ( 0.577 -18.523 -1.436) 18.587 15.619 ( -0.270 12.063 -0.861) 12.096 16.877 ( 2.458 17.075 10.084) 19.982 17.430 ( -0.352 16.716 -7.665) 18.393 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 14.821 14.821 1.800) 21.037 2.263 ( 13.482 13.482 0.460) 19.071 2.803 ( 1.657 1.657 -2.958) 3.774 3.041 ( 11.545 11.545 -4.254) 16.872 3.134 ( 3.151 3.151 5.941) 7.427 3.370 ( 2.708 2.708 -4.298) 5.756 3.571 ( 1.981 1.981 2.193) 3.557 3.689 ( 4.647 4.647 1.391) 6.717 3.903 ( 1.840 1.840 -5.603) 6.178 4.596 ( -4.591 -4.591 2.303) 6.889 4.647 ( 10.647 10.647 -0.191) 15.059 4.748 ( 9.361 9.361 -1.364) 13.309 7.236 ( -22.988 -22.988 -0.036) 32.510 8.035 ( -6.587 -6.587 0.187) 9.317 8.391 ( -13.014 -13.014 1.083) 18.437 10.282 ( -16.497 -16.497 1.827) 23.401 11.316 ( -30.634 -30.634 -0.616) 43.327 11.672 ( -34.188 -34.188 0.172) 48.350 13.326 ( -9.964 -9.964 0.198) 14.093 13.372 ( -1.413 -1.413 -0.244) 2.013 13.452 ( 4.938 4.938 0.355) 6.992 15.736 ( 2.917 2.917 -0.757) 4.195 16.873 ( 12.248 12.248 9.051) 19.543 17.603 ( 5.762 5.762 -8.335) 11.656 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 10.127 12.953 0.243) 16.444 2.530 ( 13.817 12.537 0.985) 18.683 2.847 ( 2.380 2.493 -2.532) 4.277 3.171 ( 0.216 4.334 4.395) 6.176 3.313 ( 14.076 8.049 -2.821) 16.458 3.425 ( 3.718 4.498 -3.818) 6.974 3.584 ( -0.562 2.710 1.802) 3.302 3.764 ( 2.388 6.893 1.470) 7.442 3.920 ( -0.236 2.411 -4.098) 4.761 4.503 ( -3.519 -5.394 1.491) 6.610 4.839 ( 8.127 10.109 -0.634) 12.987 4.927 ( 7.362 8.431 -0.460) 11.202 6.897 ( -12.064 -41.179 -0.030) 42.910 8.062 ( 7.689 -22.446 -0.122) 23.727 8.235 ( 0.730 -15.231 0.177) 15.250 9.861 ( -27.915 -12.807 1.152) 30.734 10.752 ( -24.587 -33.422 0.357) 41.493 11.096 ( -19.968 -42.089 0.443) 46.588 13.040 ( -14.142 -5.850 -0.312) 15.308 13.334 ( -2.327 -19.407 -1.166) 19.581 13.573 ( 4.748 9.701 1.623) 10.922 15.804 ( 3.348 8.347 -1.042) 9.054 17.065 ( 6.842 11.211 8.320) 15.547 17.670 ( 1.472 7.714 -7.007) 10.525 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 3.026 12.541 -1.149) 12.952 2.767 ( 7.852 11.329 0.794) 13.806 2.884 ( 0.993 3.034 -1.420) 3.494 3.142 ( -2.299 5.617 3.810) 7.166 3.466 ( 3.449 5.362 -2.447) 6.829 3.553 ( -2.143 3.486 1.582) 4.388 3.607 ( 9.686 12.006 -1.527) 15.502 3.771 ( -2.013 6.795 -0.337) 7.095 3.901 ( -1.018 1.807 -2.652) 3.367 4.468 ( -0.349 -7.963 0.965) 8.029 4.960 ( 3.343 10.195 -0.730) 10.753 5.029 ( 2.508 7.245 -0.150) 7.669 6.722 ( -4.803 -48.797 0.154) 49.033 8.243 ( 6.945 -32.924 -0.407) 33.651 8.480 ( 22.123 -25.728 -0.853) 33.943 9.185 ( -34.476 -8.660 0.104) 35.547 10.372 ( -11.113 -32.390 1.196) 34.264 10.871 ( -4.301 -42.767 1.314) 43.003 12.822 ( -6.106 -8.586 -0.211) 10.538 13.297 ( -1.071 -22.593 -1.223) 22.651 13.636 ( 1.506 10.138 1.420) 10.347 15.855 ( 1.405 10.799 -1.180) 10.954 17.155 ( 2.159 10.543 7.996) 13.407 17.683 ( 0.129 8.707 -6.401) 10.807 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 9.268 9.268 -0.136) 13.108 2.788 ( 12.539 12.539 1.487) 17.795 2.906 ( 3.006 3.006 -1.992) 4.694 3.272 ( 3.888 3.888 4.310) 6.987 3.473 ( 9.425 9.425 -4.432) 14.046 3.499 ( 3.688 3.688 -2.820) 5.930 3.616 ( 0.583 0.583 1.790) 1.971 3.903 ( 6.184 6.184 2.570) 9.116 3.944 ( -0.265 -0.265 -3.589) 3.608 4.401 ( -4.615 -4.615 0.994) 6.602 5.020 ( 7.735 7.735 -0.504) 10.950 5.087 ( 6.574 6.574 -0.390) 9.306 6.199 ( -27.378 -27.378 0.471) 38.721 7.764 ( -7.822 -7.822 -0.603) 11.079 7.985 ( -6.613 -6.613 -0.963) 9.401 9.652 ( -13.779 -13.779 2.360) 19.629 10.188 ( -22.094 -22.094 1.314) 31.273 10.298 ( -31.266 -31.266 -0.082) 44.216 12.899 ( -10.838 -10.838 -0.388) 15.332 12.958 ( -13.017 -13.017 -1.028) 18.437 13.722 ( 5.156 5.156 1.614) 7.468 15.954 ( 6.101 6.101 -1.346) 8.732 17.236 ( 5.946 5.946 7.084) 10.996 17.771 ( 2.769 2.769 -5.963) 7.134 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 2.875 9.179 -0.470) 9.630 2.948 ( 1.463 3.204 -0.323) 3.537 3.001 ( 6.521 10.999 0.931) 12.820 3.295 ( -0.722 8.871 3.720) 9.646 3.554 ( 2.541 4.335 -2.247) 5.504 3.608 ( -1.024 2.122 1.542) 2.816 3.713 ( 10.642 1.673 -2.995) 11.181 3.892 ( -4.728 0.782 -3.036) 5.673 4.011 ( 3.738 9.487 1.523) 10.310 4.322 ( -2.753 -5.770 0.761) 6.439 5.141 ( 3.724 7.484 -0.490) 8.374 5.173 ( 1.776 6.430 -0.354) 6.680 5.813 ( -10.040 -39.023 0.973) 40.305 7.693 ( -0.745 -21.093 -1.095) 21.135 7.999 ( 5.452 -16.563 -2.690) 17.644 9.197 ( -21.518 4.116 1.946) 21.994 9.886 ( -7.564 -16.380 2.031) 18.156 9.995 ( -3.633 -41.300 1.374) 41.483 12.648 ( -7.719 -7.837 -0.449) 11.009 12.847 ( -2.311 -20.580 -0.848) 20.727 13.788 ( 1.582 5.240 1.563) 5.692 16.040 ( 2.200 7.200 -1.523) 7.681 17.313 ( 1.823 5.394 6.464) 8.613 17.801 ( 0.568 3.481 -5.445) 6.488 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 2.864 2.864 0.629) 4.099 2.997 ( 1.366 1.366 0.386) 1.969 3.178 ( 5.328 5.328 1.583) 7.700 3.429 ( 3.166 3.166 5.723) 7.267 3.630 ( 1.313 1.313 1.327) 2.282 3.664 ( 3.263 3.263 -4.525) 6.463 3.749 ( 3.740 3.740 -2.742) 5.958 3.856 ( -3.965 -3.965 -3.043) 6.381 4.163 ( 5.260 5.260 1.142) 7.526 4.247 ( -2.395 -2.395 0.831) 3.488 5.231 ( -15.922 -15.922 1.342) 22.557 5.253 ( 3.006 3.006 -0.496) 4.280 5.265 ( 2.195 2.195 -0.446) 3.136 7.403 ( -7.324 -7.324 -1.615) 10.483 7.843 ( -1.029 -1.029 -4.907) 5.118 9.242 ( -5.622 -5.622 3.134) 8.546 9.326 ( -13.721 -13.721 2.411) 19.554 9.706 ( -3.789 -3.789 2.199) 5.792 12.531 ( -5.790 -5.790 -0.503) 8.204 12.534 ( -6.180 -6.180 -0.563) 8.758 13.856 ( 1.590 1.590 1.618) 2.770 16.139 ( 2.504 2.504 -1.736) 3.943 17.382 ( 1.615 1.615 5.665) 6.108 17.841 ( 0.823 0.823 -4.947) 5.082 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 0.000 0.000) 0.000 0.682 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 -0.000 0.000) 0.000 1.589 ( -0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.097 ( -0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.351 ( -0.000 -0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.760 ( -0.000 -0.000 0.000) 0.000 8.523 ( 0.000 0.000 0.000) 0.000 8.523 ( -0.000 0.000 0.000) 0.000 8.977 ( 0.000 0.000 0.000) 0.000 8.977 ( 0.000 0.000 0.000) 0.000 9.619 ( -0.000 -0.000 0.000) 0.000 13.598 ( 0.000 0.000 0.000) 0.000 14.470 ( 0.000 0.000 0.000) 0.000 14.470 ( 0.000 0.000 0.000) 0.000 14.719 ( -0.000 -0.000 0.000) 0.000 14.719 ( 0.000 0.000 0.000) 0.000 15.815 ( 0.000 0.000 0.000) 0.000 16.723 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 19.068 0.000 0.000) 19.068 1.046 ( 28.892 0.000 0.000) 28.892 1.084 ( -9.832 0.000 0.000) 9.832 1.657 ( 6.219 0.000 0.000) 6.219 1.922 ( 23.698 0.000 0.000) 23.698 3.117 ( -0.968 0.000 -0.000) 0.968 3.119 ( 2.175 0.000 0.000) 2.175 3.142 ( 0.581 0.000 0.000) 0.581 3.241 ( 11.672 0.000 0.000) 11.672 3.400 ( 6.385 0.000 0.000) 6.385 4.669 ( -27.959 0.000 0.000) 27.959 5.645 ( -10.505 0.000 0.000) 10.505 8.657 ( 12.986 0.000 0.000) 12.986 9.114 ( 13.377 0.000 0.000) 13.377 9.220 ( 21.363 0.000 0.000) 21.363 9.539 ( 76.386 0.000 0.000) 76.386 9.605 ( -1.240 0.000 0.000) 1.240 13.562 ( -3.168 0.000 0.000) 3.168 14.351 ( -13.912 0.000 0.000) 13.912 14.430 ( -3.918 0.000 0.000) 3.918 14.692 ( -2.629 0.000 0.000) 2.629 14.931 ( 19.301 0.000 0.000) 19.301 15.588 ( -17.112 0.000 0.000) 17.112 16.666 ( -5.664 0.000 0.000) 5.664 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 4.465 0.000 0.000) 4.465 1.328 ( 20.284 0.000 0.000) 20.284 1.662 ( 29.832 0.000 0.000) 29.832 1.813 ( 8.546 0.000 0.000) 8.546 2.449 ( 27.456 0.000 0.000) 27.456 3.089 ( -1.815 0.000 0.000) 1.815 3.167 ( 2.819 0.000 0.000) 2.819 3.182 ( 3.917 0.000 0.000) 3.917 3.463 ( 8.813 0.000 0.000) 8.813 3.596 ( 10.566 0.000 -0.000) 10.566 4.220 ( -14.930 0.000 0.000) 14.930 5.381 ( -14.575 0.000 0.000) 14.575 9.029 ( 23.139 0.000 0.000) 23.139 9.473 ( -5.425 0.000 0.000) 5.425 9.501 ( 24.285 0.000 0.000) 24.285 9.791 ( 25.186 0.000 0.000) 25.186 10.950 ( 57.909 0.000 0.000) 57.909 13.491 ( -3.381 0.000 0.000) 3.381 13.839 ( -34.813 0.000 0.000) 34.813 14.311 ( -7.867 0.000 0.000) 7.867 14.614 ( -5.062 0.000 0.000) 5.062 15.372 ( -2.019 0.000 0.000) 2.019 15.382 ( 21.942 0.000 -0.000) 21.942 16.499 ( -10.615 0.000 0.000) 10.615 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 14.883 0.000 0.000) 14.883 1.699 ( 16.176 0.000 0.000) 16.176 1.979 ( 7.503 0.000 0.000) 7.503 2.185 ( 20.552 0.000 0.000) 20.552 2.977 ( 22.758 0.000 0.000) 22.758 3.046 ( -2.420 0.000 0.000) 2.420 3.261 ( 5.415 0.000 0.000) 5.415 3.272 ( 4.811 0.000 0.000) 4.811 3.585 ( 4.128 0.000 0.000) 4.128 3.686 ( -1.234 0.000 -0.000) 1.234 4.165 ( 9.441 0.000 0.000) 9.441 5.091 ( -13.220 0.000 0.000) 13.220 9.236 ( -17.594 0.000 0.000) 17.594 9.558 ( 28.287 0.000 0.000) 28.287 10.068 ( 31.039 0.000 0.000) 31.039 10.284 ( 21.812 0.000 0.000) 21.812 11.869 ( 34.452 0.000 0.000) 34.452 13.110 ( -33.965 0.000 0.000) 33.965 13.451 ( 0.165 0.000 0.000) 0.165 14.112 ( -11.818 0.000 0.000) 11.818 14.491 ( -7.028 0.000 0.000) 7.028 15.457 ( 8.616 0.000 0.000) 8.616 15.714 ( 9.405 0.000 -0.000) 9.405 16.254 ( -12.763 0.000 0.000) 12.763 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 19.277 0.000 0.000) 19.277 1.978 ( 11.422 0.000 0.000) 11.422 2.108 ( 5.206 0.000 0.000) 5.206 2.465 ( 7.580 0.000 0.000) 7.580 2.994 ( -2.638 0.000 0.000) 2.638 3.246 ( 1.841 0.000 0.000) 1.841 3.298 ( -2.065 0.000 0.000) 2.065 3.369 ( 4.574 0.000 0.000) 4.574 3.714 ( 9.751 0.000 0.000) 9.751 3.773 ( 11.473 0.000 0.000) 11.473 4.426 ( 13.641 0.000 0.000) 13.641 4.882 ( -6.715 0.000 0.000) 6.715 8.779 ( -26.438 0.000 0.000) 26.438 10.131 ( 27.421 0.000 0.000) 27.421 10.659 ( 15.458 0.000 0.000) 15.458 10.723 ( 33.006 0.000 0.000) 33.006 12.389 ( 17.776 0.000 0.000) 17.776 12.534 ( -22.751 0.000 0.000) 22.751 13.526 ( 7.652 0.000 0.000) 7.652 13.835 ( -15.480 0.000 0.000) 15.480 14.336 ( -7.998 0.000 0.000) 7.998 15.665 ( 10.864 0.000 0.000) 10.864 15.712 ( -9.677 0.000 -0.000) 9.677 16.050 ( -6.189 0.000 -0.000) 6.189 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 19.680 0.000 0.000) 19.680 2.163 ( 6.954 0.000 0.000) 6.954 2.190 ( 2.916 0.000 0.000) 2.916 2.541 ( 1.299 0.000 0.000) 1.299 2.943 ( -2.233 0.000 0.000) 2.233 3.139 ( -9.667 0.000 0.000) 9.667 3.244 ( -2.455 0.000 0.000) 2.455 3.449 ( 3.244 0.000 0.000) 3.244 3.884 ( 5.328 0.000 0.000) 5.328 4.046 ( 13.001 0.000 0.000) 13.001 4.666 ( 9.580 0.000 0.000) 9.580 4.828 ( 0.620 0.000 0.000) 0.620 8.247 ( -23.896 0.000 0.000) 23.896 10.625 ( 20.381 0.000 0.000) 20.381 10.916 ( 10.076 0.000 0.000) 10.076 11.366 ( 29.578 0.000 0.000) 29.578 12.178 ( -12.950 0.000 0.000) 12.950 12.625 ( 6.850 0.000 0.000) 6.850 13.497 ( -17.478 0.000 0.000) 17.478 13.744 ( 12.610 0.000 0.000) 12.610 14.181 ( -6.967 0.000 0.000) 6.967 15.434 ( -15.032 0.000 0.000) 15.032 15.864 ( 8.210 0.000 0.000) 8.210 15.956 ( -4.045 0.000 -0.000) 4.045 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 0.926 0.000 0.000) 0.926 2.258 ( 2.402 0.000 0.000) 2.402 2.335 ( 12.520 0.000 0.000) 12.520 2.553 ( 0.213 0.000 -0.000) 0.213 2.910 ( -0.928 0.000 0.000) 0.928 2.928 ( -8.962 0.000 0.000) 8.962 3.209 ( -0.939 0.000 0.000) 0.939 3.495 ( 1.168 0.000 0.000) 1.168 3.937 ( 0.810 0.000 0.000) 0.810 4.238 ( 5.149 0.000 0.000) 5.149 4.799 ( 3.373 0.000 0.000) 3.373 4.856 ( 1.091 0.000 0.000) 1.091 7.895 ( -9.412 0.000 0.000) 9.412 10.916 ( 7.681 0.000 0.000) 7.681 11.060 ( 3.838 0.000 0.000) 3.838 11.849 ( 15.228 0.000 0.000) 15.228 12.000 ( -4.536 0.000 0.000) 4.536 12.706 ( 1.735 0.000 0.000) 1.735 13.183 ( -10.926 0.000 0.000) 10.926 13.964 ( 7.107 0.000 0.000) 7.107 14.076 ( -2.913 0.000 0.000) 2.913 15.185 ( -7.736 0.000 0.000) 7.736 15.891 ( -1.901 0.000 0.000) 1.901 15.979 ( 2.985 0.000 -0.000) 2.985 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 7.567 7.567 0.000) 10.702 1.016 ( -3.609 -3.609 0.000) 5.105 1.460 ( 26.250 26.250 0.000) 37.123 1.711 ( 5.883 5.883 0.000) 8.320 2.126 ( 17.242 17.242 0.000) 24.384 3.032 ( -3.622 -3.622 0.000) 5.122 3.151 ( 2.675 2.675 0.000) 3.783 3.282 ( 7.340 7.340 0.000) 10.380 3.339 ( 8.513 8.513 0.000) 12.039 3.413 ( 3.153 3.153 0.000) 4.458 4.470 ( -15.886 -15.886 0.000) 22.466 5.560 ( -8.071 -8.071 0.000) 11.414 8.531 ( 0.108 0.108 0.000) 0.153 8.898 ( -4.198 -4.198 0.000) 5.936 9.583 ( -2.180 -2.180 0.000) 3.083 9.710 ( 29.731 29.731 0.000) 42.046 10.344 ( 57.811 57.811 0.000) 81.757 13.512 ( -4.551 -4.551 0.000) 6.436 14.245 ( -15.527 -15.527 0.000) 21.959 14.310 ( -7.991 -7.991 0.000) 11.301 14.557 ( -7.681 -7.681 0.000) 10.863 15.239 ( 22.841 22.841 0.000) 32.303 15.495 ( -5.557 -5.557 -0.000) 7.859 16.615 ( -4.902 -4.902 0.000) 6.932 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 6.606 2.255 0.000) 6.980 1.173 ( 20.480 -5.296 0.000) 21.154 1.879 ( 9.833 6.064 0.000) 11.553 1.987 ( 24.598 22.413 0.000) 33.278 2.539 ( 22.497 8.419 0.000) 24.021 2.980 ( -1.542 -5.162 0.000) 5.388 3.220 ( 4.032 3.396 0.000) 5.272 3.353 ( 1.774 12.337 0.000) 12.464 3.511 ( 7.120 4.297 0.000) 8.316 3.593 ( 11.126 -0.006 -0.000) 11.126 4.172 ( -10.749 -4.231 0.000) 11.552 5.340 ( -12.982 -4.142 0.000) 13.627 8.732 ( 18.062 -19.406 0.000) 26.511 8.980 ( 11.273 -25.324 0.000) 27.720 9.494 ( -7.015 -2.613 0.000) 7.486 10.308 ( 27.840 29.490 0.000) 40.555 11.432 ( 46.295 37.312 0.000) 59.459 13.403 ( -5.584 -8.317 0.000) 10.018 13.715 ( -32.703 -12.295 0.000) 34.938 14.139 ( -10.049 -14.646 0.000) 17.762 14.410 ( -7.205 -13.922 0.000) 15.676 15.482 ( 4.659 9.817 0.000) 10.866 15.702 ( 19.919 23.156 -0.000) 30.545 16.478 ( -8.037 -1.320 0.000) 8.144 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 15.196 3.837 0.000) 15.673 1.584 ( 18.912 -6.439 0.000) 19.978 2.078 ( 9.303 8.748 0.000) 12.770 2.408 ( 16.045 16.896 0.000) 23.301 2.960 ( -0.691 -5.128 0.000) 5.175 2.987 ( 20.017 1.145 0.000) 20.049 3.310 ( 4.818 3.475 0.000) 5.940 3.391 ( 1.081 8.609 0.000) 8.676 3.610 ( 3.253 2.361 0.000) 4.019 3.718 ( 2.303 4.061 -0.000) 4.668 4.164 ( 10.115 0.143 0.000) 10.116 5.070 ( -12.763 -2.105 0.000) 12.935 9.184 ( -8.009 -10.366 0.000) 13.099 9.195 ( 26.434 -29.172 -0.000) 39.367 9.389 ( 11.761 -32.451 0.000) 34.517 10.803 ( 21.013 22.024 0.000) 30.441 12.187 ( 28.734 25.771 0.000) 38.598 13.069 ( -28.657 -3.144 0.000) 28.829 13.314 ( -2.466 -13.440 0.000) 13.664 13.899 ( -13.628 -18.408 0.000) 22.903 14.258 ( -7.807 -16.682 0.000) 18.418 15.650 ( 10.860 16.333 0.000) 19.614 15.925 ( -0.210 9.702 0.000) 9.704 16.349 ( -2.609 13.545 0.000) 13.794 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 19.086 3.741 0.000) 19.449 1.911 ( 13.191 -3.929 0.000) 13.764 2.240 ( 6.639 11.907 0.000) 13.633 2.620 ( 5.584 11.890 0.000) 13.136 2.941 ( -1.448 -3.204 0.000) 3.516 3.237 ( 2.747 -0.593 0.000) 2.810 3.360 ( -3.180 4.499 0.000) 5.509 3.410 ( 4.527 3.409 0.000) 5.666 3.709 ( 7.951 -0.154 0.000) 7.952 3.861 ( 11.997 8.525 0.000) 14.718 4.430 ( 13.683 0.544 0.000) 13.694 4.863 ( -6.880 -1.830 0.000) 7.119 8.782 ( -25.213 0.156 0.000) 25.214 9.752 ( 27.506 -32.705 0.000) 42.734 9.797 ( 21.903 -49.312 0.000) 53.958 11.172 ( 16.104 8.326 0.000) 18.130 12.602 ( 12.749 16.184 0.000) 20.602 12.609 ( -16.635 8.666 -0.000) 18.757 13.325 ( 3.215 -19.248 0.000) 19.515 13.591 ( -16.746 -21.216 0.000) 27.029 14.111 ( -5.894 -15.267 0.000) 16.366 15.748 ( -13.738 0.078 0.000) 13.738 15.885 ( 11.596 18.719 0.000) 22.019 16.343 ( -0.358 25.632 -0.000) 25.634 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 19.173 3.171 0.000) 19.433 2.115 ( 7.142 -2.363 0.000) 7.523 2.345 ( 3.783 14.066 0.000) 14.565 2.685 ( 1.957 11.014 0.000) 11.187 2.902 ( -2.235 -2.366 0.000) 3.255 3.153 ( -8.662 1.371 0.000) 8.769 3.304 ( -2.132 4.861 0.000) 5.308 3.483 ( 2.838 3.063 0.000) 4.176 3.863 ( 5.314 -1.919 0.000) 5.650 4.124 ( 12.248 7.485 0.000) 14.354 4.671 ( 9.593 0.562 0.000) 9.609 4.804 ( 0.438 -2.320 0.000) 2.361 8.271 ( -23.081 2.075 0.000) 23.174 10.197 ( 16.508 -49.583 0.000) 52.258 10.262 ( 21.735 -32.157 0.000) 38.813 11.468 ( 12.943 -11.207 0.000) 17.121 12.388 ( -5.501 20.671 0.000) 21.391 12.758 ( 4.461 7.608 0.000) 8.820 13.234 ( -18.084 -22.199 0.000) 28.632 13.364 ( -1.501 -31.995 0.000) 32.031 14.072 ( 2.757 -6.787 0.000) 7.326 15.456 ( -13.916 1.613 0.000) 14.009 16.092 ( 8.396 19.422 0.000) 21.159 16.310 ( -2.512 28.338 -0.000) 28.449 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 2.171 -2.154 0.000) 3.058 2.346 ( 10.822 4.697 0.000) 11.798 2.399 ( 2.117 12.419 0.000) 12.598 2.716 ( 1.005 12.804 -0.000) 12.844 2.864 ( -1.170 -3.105 0.000) 3.318 2.961 ( -8.102 3.071 0.000) 8.664 3.274 ( -0.819 5.215 0.000) 5.279 3.523 ( 1.020 2.617 0.000) 2.809 3.919 ( 0.966 -1.669 0.000) 1.928 4.305 ( 4.856 6.449 0.000) 8.073 4.804 ( 3.383 0.573 0.000) 3.431 4.832 ( 1.177 -2.387 0.000) 2.661 7.931 ( -9.155 3.105 0.000) 9.667 10.430 ( 6.029 -45.803 0.000) 46.198 10.580 ( 8.601 -29.980 0.000) 31.189 11.662 ( 5.230 -27.383 0.000) 27.878 12.378 ( 3.120 29.019 0.000) 29.186 12.825 ( 2.166 7.837 0.000) 8.131 12.906 ( -11.922 -22.625 0.000) 25.574 13.286 ( -3.844 -46.643 0.000) 46.801 14.168 ( 4.139 -2.655 0.000) 4.918 15.235 ( -6.561 4.934 0.000) 8.209 16.209 ( 3.013 19.546 0.000) 19.777 16.265 ( -1.383 29.557 -0.000) 29.589 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 9.238 9.238 0.000) 13.065 1.235 ( 10.980 10.980 0.000) 15.528 2.046 ( 10.382 10.382 0.000) 14.682 2.429 ( 19.793 19.793 0.000) 27.991 2.762 ( 12.987 12.987 0.000) 18.367 2.906 ( -2.132 -2.132 0.000) 3.015 3.304 ( 4.609 4.609 0.000) 6.518 3.534 ( 1.171 1.171 0.000) 1.657 3.606 ( 4.354 4.354 -0.000) 6.158 3.678 ( 11.645 11.645 0.000) 16.468 4.091 ( -1.933 -1.933 0.000) 2.733 5.210 ( -8.713 -8.713 0.000) 12.322 8.494 ( -2.441 -2.441 0.000) 3.453 8.608 ( -10.449 -10.449 0.000) 14.777 9.397 ( -7.486 -7.486 0.000) 10.587 10.806 ( 18.528 18.528 0.000) 26.203 12.176 ( 33.408 33.408 0.000) 47.246 13.182 ( -12.665 -12.665 0.000) 17.911 13.374 ( -19.203 -19.203 0.000) 27.157 13.812 ( -16.882 -16.882 0.000) 23.875 14.155 ( -11.158 -11.158 0.000) 15.780 15.728 ( 13.862 13.862 0.000) 19.604 16.031 ( 4.461 4.461 0.000) 6.308 16.535 ( 9.519 9.519 0.000) 13.462 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 15.172 9.590 0.000) 17.949 1.547 ( 17.874 3.651 0.000) 18.243 2.285 ( 12.603 10.919 0.000) 16.675 2.718 ( 7.131 9.528 0.000) 11.901 2.913 ( 3.584 3.240 0.000) 4.832 3.033 ( 12.857 3.633 0.000) 13.361 3.398 ( 4.624 4.962 0.000) 6.782 3.504 ( -2.832 2.300 0.000) 3.648 3.671 ( 2.187 3.317 0.000) 3.973 3.896 ( 8.839 13.130 0.000) 15.828 4.185 ( 11.469 2.431 0.000) 11.723 5.004 ( -10.894 -4.598 0.000) 11.825 8.562 ( 5.362 -32.832 0.000) 33.267 8.623 ( 14.078 -23.732 0.000) 27.594 9.165 ( -15.954 -6.628 0.000) 17.276 11.039 ( 4.946 1.234 0.000) 5.098 12.710 ( 14.374 20.765 0.000) 25.255 12.951 ( -5.106 -18.341 0.000) 19.039 13.037 ( -12.837 1.095 0.000) 12.883 13.458 ( -18.025 -24.220 0.000) 30.191 13.956 ( -8.408 -12.869 0.000) 15.372 15.943 ( -9.522 -4.524 0.000) 10.542 16.022 ( 14.732 19.124 0.000) 24.141 16.763 ( 9.573 21.676 0.000) 23.696 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 18.291 8.646 0.000) 20.232 1.890 ( 14.934 2.602 0.000) 15.159 2.526 ( 10.634 14.803 0.000) 18.227 2.773 ( 0.913 0.607 0.000) 1.097 2.987 ( 1.929 9.408 0.000) 9.603 3.222 ( 4.057 -1.005 0.000) 4.179 3.448 ( -2.272 4.245 0.000) 4.815 3.488 ( 4.181 4.286 0.000) 5.988 3.725 ( 4.036 1.951 0.000) 4.482 4.097 ( 11.453 14.026 0.000) 18.108 4.458 ( 13.663 2.609 0.000) 13.910 4.810 ( -7.213 -3.353 0.000) 7.954 8.748 ( -16.073 -21.452 0.000) 26.805 8.796 ( 8.390 -30.576 0.000) 31.707 9.009 ( 22.727 -37.070 0.000) 43.482 11.053 ( -2.312 -16.543 0.000) 16.703 12.605 ( -11.595 -26.438 0.000) 28.869 12.827 ( -10.643 3.796 0.000) 11.300 13.107 ( 6.433 8.899 -0.000) 10.981 13.123 ( -12.845 -16.936 0.000) 21.256 13.847 ( -0.984 -11.397 0.000) 11.439 15.721 ( -11.465 -1.867 0.000) 11.616 16.304 ( 12.754 20.997 0.000) 24.567 16.881 ( 2.438 24.608 0.000) 24.728 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 18.067 7.234 0.000) 19.462 2.124 ( 8.091 3.710 -0.000) 8.901 2.699 ( 6.265 19.404 0.000) 20.391 2.793 ( 1.033 -0.715 0.000) 1.256 3.000 ( 0.170 11.686 0.000) 11.688 3.187 ( -6.185 1.622 0.000) 6.395 3.411 ( -1.580 5.483 0.000) 5.706 3.557 ( 2.537 3.912 0.000) 4.663 3.823 ( 4.419 -1.413 0.000) 4.639 4.330 ( 10.489 12.205 0.000) 16.093 4.698 ( 9.510 2.361 0.000) 9.798 4.736 ( -0.294 -4.308 0.000) 4.318 8.286 ( -21.195 -3.527 0.000) 21.486 9.150 ( 18.708 -50.152 0.000) 53.527 9.483 ( 22.527 -41.807 0.000) 47.490 10.971 ( -5.640 -33.099 0.000) 33.577 12.378 ( -10.473 -41.879 0.000) 43.168 12.552 ( -14.411 -22.350 0.000) 26.593 12.988 ( -2.296 13.920 0.000) 14.108 13.093 ( -5.436 3.679 0.000) 6.564 13.916 ( 5.888 -9.343 0.000) 11.043 15.510 ( -8.811 4.150 0.000) 9.740 16.522 ( 8.475 21.112 0.000) 22.749 16.888 ( -1.032 26.302 -0.000) 26.322 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 2.329 4.322 0.000) 4.910 2.432 ( 10.760 5.420 0.000) 12.048 2.776 ( 1.359 22.057 0.000) 22.099 2.806 ( 0.215 -1.180 0.000) 1.199 3.010 ( 0.636 14.224 -0.000) 14.239 3.039 ( -6.192 4.215 0.000) 7.490 3.384 ( -0.842 5.390 0.000) 5.455 3.591 ( 0.811 3.834 0.000) 3.918 3.878 ( 1.199 -2.046 0.000) 2.372 4.485 ( 4.177 10.822 0.000) 11.601 4.758 ( 1.229 -4.896 0.000) 5.048 4.830 ( 3.359 2.198 0.000) 4.014 7.972 ( -8.480 -1.760 0.000) 8.660 9.467 ( 10.060 -45.657 0.000) 46.752 9.838 ( 10.371 -40.977 0.000) 42.269 10.850 ( -4.746 -49.929 0.000) 50.154 12.208 ( -5.209 -53.094 0.000) 53.349 12.334 ( -5.909 -28.421 0.000) 29.029 12.968 ( -0.243 23.695 0.000) 23.696 12.987 ( -3.386 2.819 0.000) 4.406 14.014 ( 2.812 -11.823 0.000) 12.152 15.385 ( -3.250 9.722 0.000) 10.251 16.639 ( 2.943 20.824 0.000) 21.031 16.865 ( -0.819 27.258 -0.000) 27.270 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 14.204 14.204 0.000) 20.087 1.726 ( 13.132 13.132 0.000) 18.572 2.514 ( 12.219 12.219 0.000) 17.280 2.761 ( -0.603 -0.603 0.000) 0.853 3.078 ( 7.850 7.850 0.000) 11.101 3.127 ( 5.067 5.067 0.000) 7.166 3.501 ( 4.962 4.962 0.000) 7.017 3.525 ( 0.594 0.594 0.000) 0.840 3.732 ( 2.632 2.632 -0.000) 3.722 4.175 ( 12.395 12.395 0.000) 17.529 4.297 ( 9.815 9.815 0.000) 13.881 4.882 ( -7.309 -7.309 0.000) 10.337 8.048 ( -17.113 -17.113 0.000) 24.202 8.314 ( -6.264 -6.264 0.000) 8.859 8.969 ( -13.306 -13.306 0.000) 18.817 10.916 ( -11.012 -11.012 0.000) 15.573 12.437 ( -24.062 -24.062 0.000) 34.028 12.930 ( -26.810 -26.810 0.000) 37.915 13.121 ( 5.373 5.373 0.000) 7.599 13.162 ( 15.427 15.427 0.000) 21.817 13.725 ( -9.901 -9.901 0.000) 14.002 15.820 ( -6.697 -6.697 0.000) 9.471 16.391 ( 16.909 16.909 0.000) 23.912 17.117 ( 12.728 12.728 0.000) 18.001 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 16.717 12.588 0.000) 20.926 2.022 ( 14.590 10.094 0.000) 17.742 2.759 ( 0.663 -0.420 0.000) 0.784 2.790 ( 14.701 10.779 0.000) 18.230 3.176 ( 2.521 7.425 0.000) 7.841 3.209 ( 2.350 0.349 0.000) 2.376 3.534 ( 0.058 4.073 0.000) 4.074 3.589 ( 3.521 5.653 0.000) 6.660 3.781 ( 2.377 3.231 0.000) 4.011 4.392 ( 10.295 14.298 0.000) 17.619 4.550 ( 12.992 6.762 0.000) 14.646 4.729 ( -6.980 -4.699 0.000) 8.414 7.864 ( -2.632 -39.048 0.000) 39.137 8.362 ( 10.176 -25.130 0.000) 27.112 8.653 ( -15.658 -9.555 0.000) 18.344 10.657 ( -14.423 -19.734 0.000) 24.443 11.957 ( -23.138 -33.371 0.000) 40.607 12.374 ( -26.775 -33.108 0.000) 42.580 13.241 ( 5.591 12.491 0.000) 13.685 13.298 ( -3.918 6.437 0.000) 7.535 13.615 ( 1.011 -12.141 0.000) 12.183 15.698 ( -4.933 0.035 0.000) 4.933 16.693 ( 12.782 16.986 0.000) 21.258 17.285 ( 4.527 15.100 0.000) 15.764 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 8.867 9.963 0.000) 13.337 2.302 ( 16.162 10.623 0.000) 19.341 2.786 ( 1.660 0.623 0.000) 1.773 3.069 ( 11.630 15.742 0.000) 19.572 3.205 ( -2.719 0.204 0.000) 2.727 3.218 ( 2.307 8.963 0.000) 9.255 3.521 ( -1.399 5.140 0.000) 5.326 3.641 ( 1.832 5.027 0.000) 5.350 3.827 ( 1.930 1.800 0.000) 2.639 4.591 ( 8.773 13.002 0.000) 15.685 4.635 ( -1.863 -5.559 0.000) 5.863 4.777 ( 8.973 5.642 0.000) 10.600 7.801 ( -7.168 -44.624 0.000) 45.196 8.510 ( 5.815 -13.008 0.000) 14.248 8.670 ( 18.377 -36.688 0.000) 41.033 10.297 ( -22.166 -29.757 0.000) 37.105 11.513 ( -20.302 -41.270 0.000) 45.993 11.910 ( -17.608 -36.822 0.000) 40.816 13.122 ( -10.050 -1.809 0.000) 10.211 13.334 ( 3.461 15.623 0.000) 16.002 13.674 ( 2.607 -14.821 0.000) 15.049 15.629 ( -1.941 7.473 0.000) 7.721 16.902 ( 7.815 16.054 0.000) 17.855 17.328 ( 0.396 16.988 0.000) 16.993 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 2.580 10.345 0.000) 10.662 2.574 ( 8.927 8.603 0.000) 12.397 2.811 ( 0.671 1.732 0.000) 1.857 3.116 ( -4.198 3.220 0.000) 5.291 3.231 ( 3.835 21.771 0.000) 22.106 3.268 ( 2.011 10.715 -0.000) 10.902 3.487 ( -1.410 4.722 0.000) 4.927 3.668 ( 0.750 3.712 0.000) 3.787 3.852 ( 0.585 -0.218 0.000) 0.624 4.635 ( 0.808 -7.139 0.000) 7.185 4.721 ( 3.519 12.018 0.000) 12.522 4.901 ( 3.159 4.992 0.000) 5.908 7.635 ( -5.805 -35.715 0.000) 36.183 8.815 ( 17.668 -15.783 0.000) 23.691 8.997 ( 10.672 -40.801 0.000) 42.174 9.806 ( -21.678 -48.559 0.000) 53.179 11.185 ( -10.028 -46.414 0.000) 47.485 11.685 ( -5.110 -35.931 0.000) 36.293 12.965 ( -4.450 -4.801 0.000) 6.546 13.380 ( 1.135 16.760 0.000) 16.798 13.704 ( 0.585 -18.486 0.000) 18.496 15.610 ( -0.304 11.932 0.000) 11.936 17.007 ( 2.610 15.270 0.000) 15.491 17.325 ( -0.302 18.035 0.000) 18.037 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 14.793 14.793 0.000) 20.920 2.268 ( 13.177 13.177 0.000) 18.635 2.771 ( 1.634 1.634 0.000) 2.310 2.997 ( 11.410 11.410 0.000) 16.136 3.236 ( 1.563 1.563 0.000) 2.210 3.285 ( 4.008 4.008 0.000) 5.668 3.597 ( 1.811 1.811 0.000) 2.561 3.703 ( 5.156 5.156 0.000) 7.292 3.842 ( 2.543 2.543 -0.000) 3.596 4.622 ( -5.673 -5.673 0.000) 8.022 4.645 ( 10.539 10.539 0.000) 14.904 4.732 ( 10.440 10.440 0.000) 14.764 7.236 ( -23.032 -23.032 0.000) 32.572 8.037 ( -6.783 -6.783 0.000) 9.592 8.402 ( -13.364 -13.364 0.000) 18.900 10.301 ( -16.574 -16.574 0.000) 23.440 11.310 ( -30.136 -30.136 0.000) 42.618 11.674 ( -34.340 -34.340 0.000) 48.564 13.328 ( -10.166 -10.166 0.000) 14.377 13.368 ( -4.936 -4.936 0.000) 6.981 13.457 ( 8.600 8.600 0.000) 12.163 15.728 ( 2.738 2.738 0.000) 3.873 16.983 ( 11.667 11.667 0.000) 16.500 17.501 ( 6.731 6.731 0.000) 9.519 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 9.045 12.713 0.000) 15.602 2.542 ( 14.145 12.870 0.000) 19.124 2.820 ( 2.894 2.621 0.000) 3.904 3.222 ( 1.625 3.358 0.000) 3.731 3.303 ( 13.297 6.994 0.000) 15.024 3.360 ( 3.781 5.476 0.000) 6.654 3.605 ( -0.853 2.975 0.000) 3.095 3.778 ( 1.943 8.031 0.000) 8.263 3.876 ( 0.645 2.431 -0.000) 2.515 4.519 ( -3.862 -5.732 0.000) 6.912 4.832 ( 7.989 10.489 0.000) 13.185 4.923 ( 7.670 8.367 0.000) 11.350 6.896 ( -11.994 -40.923 0.000) 42.645 8.061 ( 7.547 -22.678 0.000) 23.901 8.237 ( 0.175 -15.620 0.000) 15.621 9.873 ( -28.575 -12.185 0.000) 31.064 10.756 ( -24.086 -32.956 0.000) 40.819 11.101 ( -19.494 -42.398 0.000) 46.665 13.036 ( -14.113 -5.964 0.000) 15.322 13.323 ( -2.359 -19.404 0.000) 19.547 13.590 ( 4.654 9.817 0.000) 10.865 15.793 ( 3.237 8.172 0.000) 8.789 17.167 ( 6.604 10.224 0.000) 12.171 17.582 ( 1.937 8.580 0.000) 8.796 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 2.661 12.717 0.000) 12.992 2.776 ( 7.492 11.193 0.000) 13.469 2.869 ( 1.437 3.659 0.000) 3.931 3.186 ( -2.412 4.708 0.000) 5.290 3.436 ( 3.068 6.066 0.000) 6.798 3.572 ( -1.877 3.566 0.000) 4.030 3.588 ( 11.236 10.706 0.000) 15.520 3.766 ( -3.452 7.543 0.000) 8.295 3.874 ( -0.282 2.682 0.000) 2.697 4.478 ( -0.518 -8.095 0.000) 8.111 4.952 ( 3.348 10.516 0.000) 11.036 5.027 ( 2.568 7.129 0.000) 7.578 6.724 ( -4.726 -48.248 0.000) 48.479 8.239 ( 6.816 -33.267 0.000) 33.958 8.471 ( 21.586 -26.607 0.000) 34.261 9.186 ( -34.585 -7.694 0.000) 35.430 10.384 ( -10.824 -31.955 0.000) 33.738 10.885 ( -4.031 -42.715 0.000) 42.905 12.820 ( -6.067 -8.764 0.000) 10.659 13.284 ( -1.106 -22.437 0.000) 22.464 13.650 ( 1.448 10.246 0.000) 10.348 15.843 ( 1.371 10.611 0.000) 10.699 17.254 ( 2.113 9.272 0.000) 9.510 17.600 ( 0.246 9.614 0.000) 9.618 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 9.324 9.324 0.000) 13.186 2.805 ( 12.540 12.540 0.000) 17.734 2.883 ( 3.441 3.441 0.000) 4.866 3.330 ( 3.564 3.564 0.000) 5.040 3.429 ( 9.680 9.680 0.000) 13.690 3.455 ( 4.138 4.138 0.000) 5.852 3.638 ( 0.377 0.377 0.000) 0.534 3.905 ( 0.119 0.119 -0.000) 0.168 3.927 ( 6.036 6.036 0.000) 8.536 4.411 ( -4.802 -4.802 0.000) 6.791 5.015 ( 7.705 7.705 0.000) 10.896 5.083 ( 6.638 6.638 0.000) 9.387 6.203 ( -27.099 -27.099 0.000) 38.324 7.757 ( -8.090 -8.090 0.000) 11.441 7.975 ( -7.387 -7.387 0.000) 10.447 9.677 ( -13.533 -13.533 0.000) 19.139 10.203 ( -21.363 -21.363 -0.000) 30.211 10.296 ( -31.360 -31.360 0.000) 44.349 12.895 ( -10.926 -10.926 0.000) 15.452 12.947 ( -12.863 -12.863 0.000) 18.191 13.739 ( 5.131 5.131 0.000) 7.256 15.940 ( 5.968 5.968 0.000) 8.440 17.322 ( 5.381 5.381 0.000) 7.610 17.696 ( 3.258 3.258 0.000) 4.607 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 2.564 9.750 0.000) 10.082 2.946 ( 2.054 3.582 0.000) 4.129 3.010 ( 6.393 11.356 0.000) 13.032 3.337 ( -0.987 10.107 0.000) 10.155 3.528 ( 2.676 3.328 0.000) 4.270 3.627 ( -1.058 1.901 0.000) 2.175 3.680 ( 11.705 1.532 0.000) 11.805 3.858 ( -4.969 0.485 0.000) 4.993 4.026 ( 3.405 9.745 0.000) 10.323 4.330 ( -2.824 -5.838 0.000) 6.485 5.135 ( 3.759 7.496 0.000) 8.386 5.170 ( 1.762 6.362 0.000) 6.601 5.823 ( -9.855 -38.710 0.000) 39.944 7.681 ( -0.935 -21.442 0.000) 21.463 7.971 ( 4.585 -17.597 0.000) 18.185 9.217 ( -21.439 4.922 0.000) 21.997 9.908 ( -7.470 -15.397 -0.000) 17.114 10.009 ( -2.962 -41.773 0.000) 41.878 12.644 ( -7.666 -7.914 0.000) 11.018 12.838 ( -2.330 -20.376 0.000) 20.509 13.805 ( 1.567 5.291 0.000) 5.518 16.024 ( 2.152 7.043 0.000) 7.365 17.392 ( 1.643 4.634 0.000) 4.917 17.733 ( 0.721 4.012 0.000) 4.076 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.27e-07 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 3.068 3.068 0.000) 4.338 3.001 ( 1.802 1.802 0.000) 2.549 3.195 ( 5.580 5.580 0.000) 7.892 3.524 ( 5.521 5.521 0.000) 7.808 3.576 ( 1.329 1.329 -0.000) 1.879 3.650 ( 0.475 0.475 0.000) 0.671 3.721 ( 4.073 4.073 0.000) 5.761 3.823 ( -3.922 -3.922 0.000) 5.547 4.174 ( 5.037 5.037 0.000) 7.123 4.256 ( -2.343 -2.343 -0.000) 3.314 5.245 ( -16.143 -16.143 0.000) 22.830 5.248 ( 3.319 3.319 0.000) 4.694 5.260 ( 2.159 2.159 0.000) 3.053 7.386 ( -7.484 -7.484 0.000) 10.584 7.792 ( -2.026 -2.026 0.000) 2.865 9.275 ( -5.506 -5.506 0.000) 7.786 9.352 ( -13.027 -13.027 0.000) 18.422 9.728 ( -3.633 -3.633 0.000) 5.138 12.526 ( -5.785 -5.785 0.000) 8.181 12.528 ( -6.110 -6.110 0.000) 8.641 13.873 ( 1.603 1.603 0.000) 2.268 16.121 ( 2.444 2.444 0.000) 3.456 17.450 ( 1.363 1.363 0.000) 1.928 17.780 ( 0.996 0.996 0.000) 1.408 =================== 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 3/24336 10.0 2625.379 2625.379 1005.923 0.000 -0.000 0.000 3/24336 20.0 782.830 782.830 163.696 0.000 -0.000 0.000 3/24336 30.0 285.314 285.314 37.789 0.000 -0.000 0.000 3/24336 40.0 155.423 155.423 16.705 0.000 -0.000 0.000 3/24336 50.0 103.749 103.749 10.234 0.000 -0.000 0.000 3/24336 60.0 76.936 76.936 7.344 0.000 -0.000 0.000 3/24336 70.0 60.624 60.624 5.732 0.000 -0.000 0.000 3/24336 80.0 49.678 49.678 4.704 0.000 -0.000 0.000 3/24336 90.0 41.858 41.858 3.989 0.000 -0.000 0.000 3/24336 100.0 36.027 36.027 3.464 0.000 -0.000 0.000 3/24336 110.0 31.541 31.541 3.062 0.000 -0.000 0.000 3/24336 120.0 28.005 28.005 2.745 0.000 -0.000 0.000 3/24336 130.0 25.161 25.161 2.490 0.000 -0.000 0.000 3/24336 140.0 22.832 22.832 2.280 0.000 -0.000 0.000 3/24336 150.0 20.896 20.896 2.104 0.000 -0.000 0.000 3/24336 160.0 19.264 19.264 1.955 0.000 -0.000 0.000 3/24336 170.0 17.872 17.872 1.828 0.000 -0.000 0.000 3/24336 180.0 16.672 16.672 1.717 0.000 -0.000 0.000 3/24336 190.0 15.628 15.628 1.620 0.000 -0.000 0.000 3/24336 200.0 14.710 14.710 1.534 0.000 -0.000 0.000 3/24336 210.0 13.898 13.898 1.457 0.000 -0.000 0.000 3/24336 220.0 13.174 13.174 1.388 0.000 -0.000 0.000 3/24336 230.0 12.524 12.524 1.326 0.000 -0.000 0.000 3/24336 240.0 11.938 11.938 1.270 0.000 -0.000 0.000 3/24336 250.0 11.406 11.406 1.218 0.000 -0.000 0.000 3/24336 260.0 10.922 10.922 1.171 0.000 -0.000 0.000 3/24336 270.0 10.478 10.478 1.128 0.000 -0.000 0.000 3/24336 280.0 10.071 10.071 1.087 0.000 -0.000 0.000 3/24336 290.0 9.695 9.695 1.050 0.000 -0.000 0.000 3/24336 300.0 9.347 9.347 1.015 0.000 -0.000 0.000 3/24336 310.0 9.024 9.024 0.983 0.000 -0.000 0.000 3/24336 320.0 8.723 8.723 0.953 0.000 -0.000 0.000 3/24336 330.0 8.442 8.442 0.924 0.000 -0.000 0.000 3/24336 340.0 8.180 8.180 0.898 0.000 -0.000 0.000 3/24336 350.0 7.933 7.933 0.872 0.000 -0.000 0.000 3/24336 360.0 7.702 7.702 0.849 0.000 -0.000 0.000 3/24336 370.0 7.484 7.484 0.826 0.000 -0.000 0.000 3/24336 380.0 7.278 7.278 0.805 0.000 -0.000 0.000 3/24336 390.0 7.084 7.084 0.785 0.000 -0.000 0.000 3/24336 400.0 6.899 6.899 0.766 0.000 -0.000 0.000 3/24336 410.0 6.725 6.725 0.747 0.000 -0.000 0.000 3/24336 420.0 6.559 6.559 0.730 0.000 -0.000 0.000 3/24336 430.0 6.402 6.402 0.713 0.000 -0.000 0.000 3/24336 440.0 6.252 6.252 0.698 0.000 -0.000 0.000 3/24336 450.0 6.109 6.109 0.682 0.000 -0.000 0.000 3/24336 460.0 5.972 5.972 0.668 0.000 -0.000 0.000 3/24336 470.0 5.842 5.842 0.654 0.000 -0.000 0.000 3/24336 480.0 5.717 5.717 0.641 0.000 -0.000 0.000 3/24336 490.0 5.597 5.597 0.628 0.000 -0.000 0.000 3/24336 500.0 5.483 5.483 0.616 0.000 -0.000 0.000 3/24336 510.0 5.373 5.373 0.604 0.000 -0.000 0.000 3/24336 520.0 5.268 5.268 0.593 0.000 -0.000 0.000 3/24336 530.0 5.166 5.166 0.582 0.000 -0.000 0.000 3/24336 540.0 5.069 5.069 0.571 0.000 -0.000 0.000 3/24336 550.0 4.975 4.975 0.561 0.000 -0.000 0.000 3/24336 560.0 4.885 4.885 0.551 0.000 -0.000 0.000 3/24336 570.0 4.798 4.798 0.542 0.000 -0.000 0.000 3/24336 580.0 4.714 4.714 0.533 0.000 -0.000 0.000 3/24336 590.0 4.633 4.633 0.524 0.000 -0.000 0.000 3/24336 600.0 4.555 4.555 0.515 0.000 -0.000 0.000 3/24336 610.0 4.479 4.479 0.507 0.000 -0.000 0.000 3/24336 620.0 4.406 4.406 0.499 0.000 -0.000 0.000 3/24336 630.0 4.335 4.335 0.491 0.000 -0.000 0.000 3/24336 640.0 4.267 4.267 0.484 0.000 -0.000 0.000 3/24336 650.0 4.200 4.200 0.477 0.000 -0.000 0.000 3/24336 660.0 4.136 4.136 0.469 0.000 -0.000 0.000 3/24336 670.0 4.074 4.074 0.463 0.000 -0.000 0.000 3/24336 680.0 4.013 4.013 0.456 0.000 -0.000 0.000 3/24336 690.0 3.954 3.954 0.449 0.000 -0.000 0.000 3/24336 700.0 3.897 3.897 0.443 0.000 -0.000 0.000 3/24336 710.0 3.842 3.842 0.437 0.000 -0.000 0.000 3/24336 720.0 3.788 3.788 0.431 0.000 -0.000 0.000 3/24336 730.0 3.736 3.736 0.425 0.000 -0.000 0.000 3/24336 740.0 3.685 3.685 0.420 0.000 -0.000 0.000 3/24336 750.0 3.636 3.636 0.414 0.000 -0.000 0.000 3/24336 760.0 3.588 3.588 0.409 0.000 -0.000 0.000 3/24336 770.0 3.541 3.541 0.404 0.000 -0.000 0.000 3/24336 780.0 3.495 3.495 0.399 0.000 -0.000 0.000 3/24336 790.0 3.450 3.450 0.394 0.000 -0.000 0.000 3/24336 800.0 3.407 3.407 0.389 0.000 -0.000 0.000 3/24336 810.0 3.365 3.365 0.384 0.000 -0.000 0.000 3/24336 820.0 3.324 3.324 0.379 0.000 -0.000 0.000 3/24336 830.0 3.283 3.283 0.375 0.000 -0.000 0.000 3/24336 840.0 3.244 3.244 0.371 0.000 -0.000 0.000 3/24336 850.0 3.206 3.206 0.366 0.000 -0.000 0.000 3/24336 860.0 3.168 3.168 0.362 0.000 -0.000 0.000 3/24336 870.0 3.132 3.132 0.358 0.000 -0.000 0.000 3/24336 880.0 3.096 3.096 0.354 0.000 -0.000 0.000 3/24336 890.0 3.061 3.061 0.350 0.000 -0.000 0.000 3/24336 900.0 3.027 3.027 0.346 0.000 -0.000 0.000 3/24336 910.0 2.994 2.994 0.343 0.000 -0.000 0.000 3/24336 920.0 2.961 2.961 0.339 0.000 -0.000 0.000 3/24336 930.0 2.929 2.929 0.335 0.000 -0.000 0.000 3/24336 940.0 2.898 2.898 0.332 0.000 -0.000 0.000 3/24336 950.0 2.867 2.867 0.328 0.000 -0.000 0.000 3/24336 960.0 2.837 2.837 0.325 0.000 -0.000 0.000 3/24336 970.0 2.808 2.808 0.322 0.000 -0.000 0.000 3/24336 980.0 2.779 2.779 0.319 0.000 -0.000 0.000 3/24336 990.0 2.751 2.751 0.315 0.000 -0.000 0.000 3/24336 1000.0 2.723 2.723 0.312 0.000 -0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:50:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|