----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:15:03]------------------------- 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 3.933297820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933297820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182162070000000 Atomic positions (fractional): *1 Bi 0.00000000000000 0.00000000000000 0.27912707883787 208.980 2 Bi 0.00000000000000 0.00000000000000 0.72087292116213 208.980 *3 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 *4 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 *5 O 0.00000000000000 0.50000000000000 0.16056373316296 15.999 6 O 0.50000000000000 0.00000000000000 0.83943626683704 15.999 7 O 0.00000000000000 0.50000000000000 0.83943626683704 15.999 8 O 0.50000000000000 0.00000000000000 0.16056373316296 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.933297820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933297820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182162070000000 Atomic positions (fractional): *1 Bi 0.00000000000000 0.00000000000000 0.27912707883787 208.980 > 1 2 Bi 0.00000000000000 0.00000000000000 0.72087292116213 208.980 > 2 *3 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 3 *4 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 4 *5 O 0.00000000000000 0.50000000000000 0.16056373316296 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.83943626683704 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.83943626683704 15.999 > 7 8 O 0.50000000000000 0.00000000000000 0.16056373316296 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.799893460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.799893460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.364324140000001 Atomic positions (fractional): *1 Bi 0.00000000000000 0.00000000000000 0.13956353941893 208.980 > 1 2 Bi 0.33333333333333 0.00000000000000 0.13956353941893 208.980 > 1 3 Bi 0.66666666666667 0.00000000000000 0.13956353941893 208.980 > 1 4 Bi 0.00000000000000 0.33333333333333 0.13956353941893 208.980 > 1 5 Bi 0.33333333333333 0.33333333333333 0.13956353941893 208.980 > 1 6 Bi 0.66666666666667 0.33333333333333 0.13956353941893 208.980 > 1 7 Bi 0.00000000000000 0.66666666666667 0.13956353941893 208.980 > 1 8 Bi 0.33333333333333 0.66666666666667 0.13956353941893 208.980 > 1 9 Bi 0.66666666666667 0.66666666666667 0.13956353941893 208.980 > 1 10 Bi 0.00000000000000 0.00000000000000 0.63956353941893 208.980 > 1 11 Bi 0.33333333333333 0.00000000000000 0.63956353941893 208.980 > 1 12 Bi 0.66666666666667 0.00000000000000 0.63956353941893 208.980 > 1 13 Bi 0.00000000000000 0.33333333333333 0.63956353941893 208.980 > 1 14 Bi 0.33333333333333 0.33333333333333 0.63956353941893 208.980 > 1 15 Bi 0.66666666666667 0.33333333333333 0.63956353941893 208.980 > 1 16 Bi 0.00000000000000 0.66666666666667 0.63956353941893 208.980 > 1 17 Bi 0.33333333333333 0.66666666666667 0.63956353941893 208.980 > 1 18 Bi 0.66666666666667 0.66666666666667 0.63956353941893 208.980 > 1 19 Bi 0.00000000000000 0.00000000000000 0.36043646058107 208.980 > 2 20 Bi 0.33333333333333 0.00000000000000 0.36043646058107 208.980 > 2 21 Bi 0.66666666666667 0.00000000000000 0.36043646058107 208.980 > 2 22 Bi 0.00000000000000 0.33333333333333 0.36043646058107 208.980 > 2 23 Bi 0.33333333333333 0.33333333333333 0.36043646058107 208.980 > 2 24 Bi 0.66666666666667 0.33333333333333 0.36043646058107 208.980 > 2 25 Bi 0.00000000000000 0.66666666666667 0.36043646058107 208.980 > 2 26 Bi 0.33333333333333 0.66666666666667 0.36043646058107 208.980 > 2 27 Bi 0.66666666666667 0.66666666666667 0.36043646058107 208.980 > 2 28 Bi 0.00000000000000 0.00000000000000 0.86043646058107 208.980 > 2 29 Bi 0.33333333333333 0.00000000000000 0.86043646058107 208.980 > 2 30 Bi 0.66666666666667 0.00000000000000 0.86043646058107 208.980 > 2 31 Bi 0.00000000000000 0.33333333333333 0.86043646058107 208.980 > 2 32 Bi 0.33333333333333 0.33333333333333 0.86043646058107 208.980 > 2 33 Bi 0.66666666666667 0.33333333333333 0.86043646058107 208.980 > 2 34 Bi 0.00000000000000 0.66666666666667 0.86043646058107 208.980 > 2 35 Bi 0.33333333333333 0.66666666666667 0.86043646058107 208.980 > 2 36 Bi 0.66666666666667 0.66666666666667 0.86043646058107 208.980 > 2 *37 Bi 0.16666666666667 0.16666666666667 0.00000000000000 208.980 > 3 38 Bi 0.50000000000000 0.16666666666667 0.00000000000000 208.980 > 3 39 Bi 0.83333333333333 0.16666666666667 0.00000000000000 208.980 > 3 40 Bi 0.16666666666667 0.50000000000000 0.00000000000000 208.980 > 3 41 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 3 42 Bi 0.83333333333333 0.50000000000000 0.00000000000000 208.980 > 3 43 Bi 0.16666666666667 0.83333333333333 0.00000000000000 208.980 > 3 44 Bi 0.50000000000000 0.83333333333333 0.00000000000000 208.980 > 3 45 Bi 0.83333333333333 0.83333333333333 0.00000000000000 208.980 > 3 46 Bi 0.16666666666667 0.16666666666667 0.50000000000000 208.980 > 3 47 Bi 0.50000000000000 0.16666666666667 0.50000000000000 208.980 > 3 48 Bi 0.83333333333333 0.16666666666667 0.50000000000000 208.980 > 3 49 Bi 0.16666666666667 0.50000000000000 0.50000000000000 208.980 > 3 50 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 3 51 Bi 0.83333333333333 0.50000000000000 0.50000000000000 208.980 > 3 52 Bi 0.16666666666667 0.83333333333333 0.50000000000000 208.980 > 3 53 Bi 0.50000000000000 0.83333333333333 0.50000000000000 208.980 > 3 54 Bi 0.83333333333333 0.83333333333333 0.50000000000000 208.980 > 3 *55 Br 0.16666666666667 0.16666666666667 0.25000000000000 79.904 > 4 56 Br 0.50000000000000 0.16666666666667 0.25000000000000 79.904 > 4 57 Br 0.83333333333333 0.16666666666667 0.25000000000000 79.904 > 4 58 Br 0.16666666666667 0.50000000000000 0.25000000000000 79.904 > 4 59 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 4 60 Br 0.83333333333333 0.50000000000000 0.25000000000000 79.904 > 4 61 Br 0.16666666666667 0.83333333333333 0.25000000000000 79.904 > 4 62 Br 0.50000000000000 0.83333333333333 0.25000000000000 79.904 > 4 63 Br 0.83333333333333 0.83333333333333 0.25000000000000 79.904 > 4 64 Br 0.16666666666667 0.16666666666667 0.75000000000000 79.904 > 4 65 Br 0.50000000000000 0.16666666666667 0.75000000000000 79.904 > 4 66 Br 0.83333333333333 0.16666666666667 0.75000000000000 79.904 > 4 67 Br 0.16666666666667 0.50000000000000 0.75000000000000 79.904 > 4 68 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 4 69 Br 0.83333333333333 0.50000000000000 0.75000000000000 79.904 > 4 70 Br 0.16666666666667 0.83333333333333 0.75000000000000 79.904 > 4 71 Br 0.50000000000000 0.83333333333333 0.75000000000000 79.904 > 4 72 Br 0.83333333333333 0.83333333333333 0.75000000000000 79.904 > 4 *73 O 0.00000000000000 0.16666666666667 0.08028186658148 15.999 > 5 74 O 0.33333333333333 0.16666666666667 0.08028186658148 15.999 > 5 75 O 0.66666666666667 0.16666666666667 0.08028186658148 15.999 > 5 76 O 0.00000000000000 0.50000000000000 0.08028186658148 15.999 > 5 77 O 0.33333333333333 0.50000000000000 0.08028186658148 15.999 > 5 78 O 0.66666666666667 0.50000000000000 0.08028186658148 15.999 > 5 79 O 0.00000000000000 0.83333333333333 0.08028186658148 15.999 > 5 80 O 0.33333333333333 0.83333333333333 0.08028186658148 15.999 > 5 81 O 0.66666666666667 0.83333333333333 0.08028186658148 15.999 > 5 82 O 0.00000000000000 0.16666666666667 0.58028186658148 15.999 > 5 83 O 0.33333333333333 0.16666666666667 0.58028186658148 15.999 > 5 84 O 0.66666666666667 0.16666666666667 0.58028186658148 15.999 > 5 85 O 0.00000000000000 0.50000000000000 0.58028186658148 15.999 > 5 86 O 0.33333333333333 0.50000000000000 0.58028186658148 15.999 > 5 87 O 0.66666666666667 0.50000000000000 0.58028186658148 15.999 > 5 88 O 0.00000000000000 0.83333333333333 0.58028186658148 15.999 > 5 89 O 0.33333333333333 0.83333333333333 0.58028186658148 15.999 > 5 90 O 0.66666666666667 0.83333333333333 0.58028186658148 15.999 > 5 91 O 0.16666666666667 0.00000000000000 0.41971813341852 15.999 > 6 92 O 0.50000000000000 0.00000000000000 0.41971813341852 15.999 > 6 93 O 0.83333333333333 0.00000000000000 0.41971813341852 15.999 > 6 94 O 0.16666666666667 0.33333333333333 0.41971813341852 15.999 > 6 95 O 0.50000000000000 0.33333333333333 0.41971813341852 15.999 > 6 96 O 0.83333333333333 0.33333333333333 0.41971813341852 15.999 > 6 97 O 0.16666666666667 0.66666666666667 0.41971813341852 15.999 > 6 98 O 0.50000000000000 0.66666666666667 0.41971813341852 15.999 > 6 99 O 0.83333333333333 0.66666666666667 0.41971813341852 15.999 > 6 100 O 0.16666666666667 0.00000000000000 0.91971813341852 15.999 > 6 101 O 0.50000000000000 0.00000000000000 0.91971813341852 15.999 > 6 102 O 0.83333333333333 0.00000000000000 0.91971813341852 15.999 > 6 103 O 0.16666666666667 0.33333333333333 0.91971813341852 15.999 > 6 104 O 0.50000000000000 0.33333333333333 0.91971813341852 15.999 > 6 105 O 0.83333333333333 0.33333333333333 0.91971813341852 15.999 > 6 106 O 0.16666666666667 0.66666666666667 0.91971813341852 15.999 > 6 107 O 0.50000000000000 0.66666666666667 0.91971813341852 15.999 > 6 108 O 0.83333333333333 0.66666666666667 0.91971813341852 15.999 > 6 109 O 0.00000000000000 0.16666666666667 0.41971813341852 15.999 > 7 110 O 0.33333333333333 0.16666666666667 0.41971813341852 15.999 > 7 111 O 0.66666666666667 0.16666666666667 0.41971813341852 15.999 > 7 112 O 0.00000000000000 0.50000000000000 0.41971813341852 15.999 > 7 113 O 0.33333333333333 0.50000000000000 0.41971813341852 15.999 > 7 114 O 0.66666666666667 0.50000000000000 0.41971813341852 15.999 > 7 115 O 0.00000000000000 0.83333333333333 0.41971813341852 15.999 > 7 116 O 0.33333333333333 0.83333333333333 0.41971813341852 15.999 > 7 117 O 0.66666666666667 0.83333333333333 0.41971813341852 15.999 > 7 118 O 0.00000000000000 0.16666666666667 0.91971813341852 15.999 > 7 119 O 0.33333333333333 0.16666666666667 0.91971813341852 15.999 > 7 120 O 0.66666666666667 0.16666666666667 0.91971813341852 15.999 > 7 121 O 0.00000000000000 0.50000000000000 0.91971813341852 15.999 > 7 122 O 0.33333333333333 0.50000000000000 0.91971813341852 15.999 > 7 123 O 0.66666666666667 0.50000000000000 0.91971813341852 15.999 > 7 124 O 0.00000000000000 0.83333333333333 0.91971813341852 15.999 > 7 125 O 0.33333333333333 0.83333333333333 0.91971813341852 15.999 > 7 126 O 0.66666666666667 0.83333333333333 0.91971813341852 15.999 > 7 127 O 0.16666666666667 0.00000000000000 0.08028186658148 15.999 > 8 128 O 0.50000000000000 0.00000000000000 0.08028186658148 15.999 > 8 129 O 0.83333333333333 0.00000000000000 0.08028186658148 15.999 > 8 130 O 0.16666666666667 0.33333333333333 0.08028186658148 15.999 > 8 131 O 0.50000000000000 0.33333333333333 0.08028186658148 15.999 > 8 132 O 0.83333333333333 0.33333333333333 0.08028186658148 15.999 > 8 133 O 0.16666666666667 0.66666666666667 0.08028186658148 15.999 > 8 134 O 0.50000000000000 0.66666666666667 0.08028186658148 15.999 > 8 135 O 0.83333333333333 0.66666666666667 0.08028186658148 15.999 > 8 136 O 0.16666666666667 0.00000000000000 0.58028186658148 15.999 > 8 137 O 0.50000000000000 0.00000000000000 0.58028186658148 15.999 > 8 138 O 0.83333333333333 0.00000000000000 0.58028186658148 15.999 > 8 139 O 0.16666666666667 0.33333333333333 0.58028186658148 15.999 > 8 140 O 0.50000000000000 0.33333333333333 0.58028186658148 15.999 > 8 141 O 0.83333333333333 0.33333333333333 0.58028186658148 15.999 > 8 142 O 0.16666666666667 0.66666666666667 0.58028186658148 15.999 > 8 143 O 0.50000000000000 0.66666666666667 0.58028186658148 15.999 > 8 144 O 0.83333333333333 0.66666666666667 0.58028186658148 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3288954 0.0000000 0.0000000 0.0000000 7.3288954 0.0000000 0.0000000 0.0000000 6.1816784 -------------------------- Born effective charges -------------------------- 1 Bi 5.2106629 0.0000000 0.0000000 0.0000000 5.2106629 0.0000000 0.0000000 0.0000000 3.0859888 2 Bi 5.2106629 0.0000000 0.0000000 0.0000000 5.2106629 0.0000000 0.0000000 0.0000000 3.0859888 3 Bi 4.6668054 0.0000000 0.0000000 0.0000000 4.6668054 0.0000000 0.0000000 0.0000000 5.6419354 4 Br -2.0787426 0.0000000 0.0000000 0.0000000 -2.0787426 0.0000000 0.0000000 0.0000000 -1.9263779 5 O -2.6653376 0.0000000 0.0000000 0.0000000 -3.8393567 0.0000000 0.0000000 0.0000000 -2.4718838 6 O -3.8393567 0.0000000 0.0000000 0.0000000 -2.6653376 0.0000000 0.0000000 0.0000000 -2.4718838 7 O -2.6653376 0.0000000 0.0000000 0.0000000 -3.8393567 0.0000000 0.0000000 0.0000000 -2.4718838 8 O -3.8393567 0.0000000 0.0000000 0.0000000 -2.6653376 0.0000000 0.0000000 0.0000000 -2.4718838 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.364 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.371 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:15:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:15:09]------------------------- 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 3.933297820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933297820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182162070000000 Atomic positions (fractional): 1 Bi 0.00000000000000 0.00000000000000 0.27912707883787 208.980 2 Bi 0.00000000000000 0.00000000000000 0.72087292116213 208.980 3 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 4 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 5 O 0.00000000000000 0.50000000000000 0.16056373316296 15.999 6 O 0.50000000000000 0.00000000000000 0.83943626683704 15.999 7 O 0.00000000000000 0.50000000000000 0.83943626683704 15.999 8 O 0.50000000000000 0.00000000000000 0.16056373316296 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.799893460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.799893460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.364324140000001 Atomic positions (fractional): 1 Bi 0.00000000000000 0.00000000000000 0.13956353941893 208.980 > 1 2 Bi 0.33333333333333 0.00000000000000 0.13956353941893 208.980 > 1 3 Bi 0.66666666666667 0.00000000000000 0.13956353941893 208.980 > 1 4 Bi 0.00000000000000 0.33333333333333 0.13956353941893 208.980 > 1 5 Bi 0.33333333333333 0.33333333333333 0.13956353941893 208.980 > 1 6 Bi 0.66666666666667 0.33333333333333 0.13956353941893 208.980 > 1 7 Bi 0.00000000000000 0.66666666666667 0.13956353941893 208.980 > 1 8 Bi 0.33333333333333 0.66666666666667 0.13956353941893 208.980 > 1 9 Bi 0.66666666666667 0.66666666666667 0.13956353941893 208.980 > 1 10 Bi 0.00000000000000 0.00000000000000 0.63956353941893 208.980 > 1 11 Bi 0.33333333333333 0.00000000000000 0.63956353941893 208.980 > 1 12 Bi 0.66666666666667 0.00000000000000 0.63956353941893 208.980 > 1 13 Bi 0.00000000000000 0.33333333333333 0.63956353941893 208.980 > 1 14 Bi 0.33333333333333 0.33333333333333 0.63956353941893 208.980 > 1 15 Bi 0.66666666666667 0.33333333333333 0.63956353941893 208.980 > 1 16 Bi 0.00000000000000 0.66666666666667 0.63956353941893 208.980 > 1 17 Bi 0.33333333333333 0.66666666666667 0.63956353941893 208.980 > 1 18 Bi 0.66666666666667 0.66666666666667 0.63956353941893 208.980 > 1 19 Bi 0.00000000000000 0.00000000000000 0.36043646058107 208.980 > 19 20 Bi 0.33333333333333 0.00000000000000 0.36043646058107 208.980 > 19 21 Bi 0.66666666666667 0.00000000000000 0.36043646058107 208.980 > 19 22 Bi 0.00000000000000 0.33333333333333 0.36043646058107 208.980 > 19 23 Bi 0.33333333333333 0.33333333333333 0.36043646058107 208.980 > 19 24 Bi 0.66666666666667 0.33333333333333 0.36043646058107 208.980 > 19 25 Bi 0.00000000000000 0.66666666666667 0.36043646058107 208.980 > 19 26 Bi 0.33333333333333 0.66666666666667 0.36043646058107 208.980 > 19 27 Bi 0.66666666666667 0.66666666666667 0.36043646058107 208.980 > 19 28 Bi 0.00000000000000 0.00000000000000 0.86043646058107 208.980 > 19 29 Bi 0.33333333333333 0.00000000000000 0.86043646058107 208.980 > 19 30 Bi 0.66666666666667 0.00000000000000 0.86043646058107 208.980 > 19 31 Bi 0.00000000000000 0.33333333333333 0.86043646058107 208.980 > 19 32 Bi 0.33333333333333 0.33333333333333 0.86043646058107 208.980 > 19 33 Bi 0.66666666666667 0.33333333333333 0.86043646058107 208.980 > 19 34 Bi 0.00000000000000 0.66666666666667 0.86043646058107 208.980 > 19 35 Bi 0.33333333333333 0.66666666666667 0.86043646058107 208.980 > 19 36 Bi 0.66666666666667 0.66666666666667 0.86043646058107 208.980 > 19 37 Bi 0.16666666666667 0.16666666666667 0.00000000000000 208.980 > 37 38 Bi 0.50000000000000 0.16666666666667 0.00000000000000 208.980 > 37 39 Bi 0.83333333333333 0.16666666666667 0.00000000000000 208.980 > 37 40 Bi 0.16666666666667 0.50000000000000 0.00000000000000 208.980 > 37 41 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 37 42 Bi 0.83333333333333 0.50000000000000 0.00000000000000 208.980 > 37 43 Bi 0.16666666666667 0.83333333333333 0.00000000000000 208.980 > 37 44 Bi 0.50000000000000 0.83333333333333 0.00000000000000 208.980 > 37 45 Bi 0.83333333333333 0.83333333333333 0.00000000000000 208.980 > 37 46 Bi 0.16666666666667 0.16666666666667 0.50000000000000 208.980 > 37 47 Bi 0.50000000000000 0.16666666666667 0.50000000000000 208.980 > 37 48 Bi 0.83333333333333 0.16666666666667 0.50000000000000 208.980 > 37 49 Bi 0.16666666666667 0.50000000000000 0.50000000000000 208.980 > 37 50 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 37 51 Bi 0.83333333333333 0.50000000000000 0.50000000000000 208.980 > 37 52 Bi 0.16666666666667 0.83333333333333 0.50000000000000 208.980 > 37 53 Bi 0.50000000000000 0.83333333333333 0.50000000000000 208.980 > 37 54 Bi 0.83333333333333 0.83333333333333 0.50000000000000 208.980 > 37 55 Br 0.16666666666667 0.16666666666667 0.25000000000000 79.904 > 55 56 Br 0.50000000000000 0.16666666666667 0.25000000000000 79.904 > 55 57 Br 0.83333333333333 0.16666666666667 0.25000000000000 79.904 > 55 58 Br 0.16666666666667 0.50000000000000 0.25000000000000 79.904 > 55 59 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 55 60 Br 0.83333333333333 0.50000000000000 0.25000000000000 79.904 > 55 61 Br 0.16666666666667 0.83333333333333 0.25000000000000 79.904 > 55 62 Br 0.50000000000000 0.83333333333333 0.25000000000000 79.904 > 55 63 Br 0.83333333333333 0.83333333333333 0.25000000000000 79.904 > 55 64 Br 0.16666666666667 0.16666666666667 0.75000000000000 79.904 > 55 65 Br 0.50000000000000 0.16666666666667 0.75000000000000 79.904 > 55 66 Br 0.83333333333333 0.16666666666667 0.75000000000000 79.904 > 55 67 Br 0.16666666666667 0.50000000000000 0.75000000000000 79.904 > 55 68 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 55 69 Br 0.83333333333333 0.50000000000000 0.75000000000000 79.904 > 55 70 Br 0.16666666666667 0.83333333333333 0.75000000000000 79.904 > 55 71 Br 0.50000000000000 0.83333333333333 0.75000000000000 79.904 > 55 72 Br 0.83333333333333 0.83333333333333 0.75000000000000 79.904 > 55 73 O 0.00000000000000 0.16666666666667 0.08028186658148 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.08028186658148 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.08028186658148 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.08028186658148 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.08028186658148 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.08028186658148 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.08028186658148 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.08028186658148 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.08028186658148 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.58028186658148 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.58028186658148 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.58028186658148 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.58028186658148 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.58028186658148 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.58028186658148 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.58028186658148 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.58028186658148 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.58028186658148 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.41971813341852 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.41971813341852 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.41971813341852 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.41971813341852 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.41971813341852 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.41971813341852 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.41971813341852 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.41971813341852 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.41971813341852 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.91971813341852 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.91971813341852 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.91971813341852 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.91971813341852 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.91971813341852 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.91971813341852 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.91971813341852 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.91971813341852 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.91971813341852 15.999 > 91 109 O 0.00000000000000 0.16666666666667 0.41971813341852 15.999 > 109 110 O 0.33333333333333 0.16666666666667 0.41971813341852 15.999 > 109 111 O 0.66666666666667 0.16666666666667 0.41971813341852 15.999 > 109 112 O 0.00000000000000 0.50000000000000 0.41971813341852 15.999 > 109 113 O 0.33333333333333 0.50000000000000 0.41971813341852 15.999 > 109 114 O 0.66666666666667 0.50000000000000 0.41971813341852 15.999 > 109 115 O 0.00000000000000 0.83333333333333 0.41971813341852 15.999 > 109 116 O 0.33333333333333 0.83333333333333 0.41971813341852 15.999 > 109 117 O 0.66666666666667 0.83333333333333 0.41971813341852 15.999 > 109 118 O 0.00000000000000 0.16666666666667 0.91971813341852 15.999 > 109 119 O 0.33333333333333 0.16666666666667 0.91971813341852 15.999 > 109 120 O 0.66666666666667 0.16666666666667 0.91971813341852 15.999 > 109 121 O 0.00000000000000 0.50000000000000 0.91971813341852 15.999 > 109 122 O 0.33333333333333 0.50000000000000 0.91971813341852 15.999 > 109 123 O 0.66666666666667 0.50000000000000 0.91971813341852 15.999 > 109 124 O 0.00000000000000 0.83333333333333 0.91971813341852 15.999 > 109 125 O 0.33333333333333 0.83333333333333 0.91971813341852 15.999 > 109 126 O 0.66666666666667 0.83333333333333 0.91971813341852 15.999 > 109 127 O 0.16666666666667 0.00000000000000 0.08028186658148 15.999 > 127 128 O 0.50000000000000 0.00000000000000 0.08028186658148 15.999 > 127 129 O 0.83333333333333 0.00000000000000 0.08028186658148 15.999 > 127 130 O 0.16666666666667 0.33333333333333 0.08028186658148 15.999 > 127 131 O 0.50000000000000 0.33333333333333 0.08028186658148 15.999 > 127 132 O 0.83333333333333 0.33333333333333 0.08028186658148 15.999 > 127 133 O 0.16666666666667 0.66666666666667 0.08028186658148 15.999 > 127 134 O 0.50000000000000 0.66666666666667 0.08028186658148 15.999 > 127 135 O 0.83333333333333 0.66666666666667 0.08028186658148 15.999 > 127 136 O 0.16666666666667 0.00000000000000 0.58028186658148 15.999 > 127 137 O 0.50000000000000 0.00000000000000 0.58028186658148 15.999 > 127 138 O 0.83333333333333 0.00000000000000 0.58028186658148 15.999 > 127 139 O 0.16666666666667 0.33333333333333 0.58028186658148 15.999 > 127 140 O 0.50000000000000 0.33333333333333 0.58028186658148 15.999 > 127 141 O 0.83333333333333 0.33333333333333 0.58028186658148 15.999 > 127 142 O 0.16666666666667 0.66666666666667 0.58028186658148 15.999 > 127 143 O 0.50000000000000 0.66666666666667 0.58028186658148 15.999 > 127 144 O 0.83333333333333 0.66666666666667 0.58028186658148 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3288954 0.0000000 0.0000000 0.0000000 7.3288954 0.0000000 0.0000000 0.0000000 6.1816784 -------------------------- Born effective charges -------------------------- 1 Bi 5.2106629 0.0000000 0.0000000 0.0000000 5.2106629 0.0000000 0.0000000 0.0000000 3.0859888 2 Bi 5.2106629 0.0000000 0.0000000 0.0000000 5.2106629 0.0000000 0.0000000 0.0000000 3.0859888 3 Bi 4.6668054 0.0000000 0.0000000 0.0000000 4.6668054 0.0000000 0.0000000 0.0000000 5.6419354 4 Br -2.0787426 0.0000000 0.0000000 0.0000000 -2.0787426 0.0000000 0.0000000 0.0000000 -1.9263779 5 O -2.6653376 0.0000000 0.0000000 0.0000000 -3.8393567 0.0000000 0.0000000 0.0000000 -2.4718838 6 O -3.8393567 0.0000000 0.0000000 0.0000000 -2.6653376 0.0000000 0.0000000 0.0000000 -2.4718838 7 O -2.6653376 0.0000000 0.0000000 0.0000000 -3.8393567 0.0000000 0.0000000 0.0000000 -2.4718838 8 O -3.8393567 0.0000000 0.0000000 0.0000000 -2.6653376 0.0000000 0.0000000 0.0000000 -2.4718838 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 55, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 2026-01-09 04:15:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:15:18]------------------------- 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 3.933297820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933297820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182162070000000 Atomic positions (fractional): 1 Bi 0.00000000000000 0.00000000000000 0.27912707883787 208.980 2 Bi 0.00000000000000 0.00000000000000 0.72087292116213 208.980 3 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 4 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 5 O 0.00000000000000 0.50000000000000 0.16056373316296 15.999 6 O 0.50000000000000 0.00000000000000 0.83943626683704 15.999 7 O 0.00000000000000 0.50000000000000 0.83943626683704 15.999 8 O 0.50000000000000 0.00000000000000 0.16056373316296 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.799893460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.799893460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.364324140000001 Atomic positions (fractional): 1 Bi 0.00000000000000 0.00000000000000 0.13956353941893 208.980 > 1 2 Bi 0.33333333333333 0.00000000000000 0.13956353941893 208.980 > 1 3 Bi 0.66666666666667 0.00000000000000 0.13956353941893 208.980 > 1 4 Bi 0.00000000000000 0.33333333333333 0.13956353941893 208.980 > 1 5 Bi 0.33333333333333 0.33333333333333 0.13956353941893 208.980 > 1 6 Bi 0.66666666666667 0.33333333333333 0.13956353941893 208.980 > 1 7 Bi 0.00000000000000 0.66666666666667 0.13956353941893 208.980 > 1 8 Bi 0.33333333333333 0.66666666666667 0.13956353941893 208.980 > 1 9 Bi 0.66666666666667 0.66666666666667 0.13956353941893 208.980 > 1 10 Bi 0.00000000000000 0.00000000000000 0.63956353941893 208.980 > 1 11 Bi 0.33333333333333 0.00000000000000 0.63956353941893 208.980 > 1 12 Bi 0.66666666666667 0.00000000000000 0.63956353941893 208.980 > 1 13 Bi 0.00000000000000 0.33333333333333 0.63956353941893 208.980 > 1 14 Bi 0.33333333333333 0.33333333333333 0.63956353941893 208.980 > 1 15 Bi 0.66666666666667 0.33333333333333 0.63956353941893 208.980 > 1 16 Bi 0.00000000000000 0.66666666666667 0.63956353941893 208.980 > 1 17 Bi 0.33333333333333 0.66666666666667 0.63956353941893 208.980 > 1 18 Bi 0.66666666666667 0.66666666666667 0.63956353941893 208.980 > 1 19 Bi 0.00000000000000 0.00000000000000 0.36043646058107 208.980 > 19 20 Bi 0.33333333333333 0.00000000000000 0.36043646058107 208.980 > 19 21 Bi 0.66666666666667 0.00000000000000 0.36043646058107 208.980 > 19 22 Bi 0.00000000000000 0.33333333333333 0.36043646058107 208.980 > 19 23 Bi 0.33333333333333 0.33333333333333 0.36043646058107 208.980 > 19 24 Bi 0.66666666666667 0.33333333333333 0.36043646058107 208.980 > 19 25 Bi 0.00000000000000 0.66666666666667 0.36043646058107 208.980 > 19 26 Bi 0.33333333333333 0.66666666666667 0.36043646058107 208.980 > 19 27 Bi 0.66666666666667 0.66666666666667 0.36043646058107 208.980 > 19 28 Bi 0.00000000000000 0.00000000000000 0.86043646058107 208.980 > 19 29 Bi 0.33333333333333 0.00000000000000 0.86043646058107 208.980 > 19 30 Bi 0.66666666666667 0.00000000000000 0.86043646058107 208.980 > 19 31 Bi 0.00000000000000 0.33333333333333 0.86043646058107 208.980 > 19 32 Bi 0.33333333333333 0.33333333333333 0.86043646058107 208.980 > 19 33 Bi 0.66666666666667 0.33333333333333 0.86043646058107 208.980 > 19 34 Bi 0.00000000000000 0.66666666666667 0.86043646058107 208.980 > 19 35 Bi 0.33333333333333 0.66666666666667 0.86043646058107 208.980 > 19 36 Bi 0.66666666666667 0.66666666666667 0.86043646058107 208.980 > 19 37 Bi 0.16666666666667 0.16666666666667 0.00000000000000 208.980 > 37 38 Bi 0.50000000000000 0.16666666666667 0.00000000000000 208.980 > 37 39 Bi 0.83333333333333 0.16666666666667 0.00000000000000 208.980 > 37 40 Bi 0.16666666666667 0.50000000000000 0.00000000000000 208.980 > 37 41 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 37 42 Bi 0.83333333333333 0.50000000000000 0.00000000000000 208.980 > 37 43 Bi 0.16666666666667 0.83333333333333 0.00000000000000 208.980 > 37 44 Bi 0.50000000000000 0.83333333333333 0.00000000000000 208.980 > 37 45 Bi 0.83333333333333 0.83333333333333 0.00000000000000 208.980 > 37 46 Bi 0.16666666666667 0.16666666666667 0.50000000000000 208.980 > 37 47 Bi 0.50000000000000 0.16666666666667 0.50000000000000 208.980 > 37 48 Bi 0.83333333333333 0.16666666666667 0.50000000000000 208.980 > 37 49 Bi 0.16666666666667 0.50000000000000 0.50000000000000 208.980 > 37 50 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 37 51 Bi 0.83333333333333 0.50000000000000 0.50000000000000 208.980 > 37 52 Bi 0.16666666666667 0.83333333333333 0.50000000000000 208.980 > 37 53 Bi 0.50000000000000 0.83333333333333 0.50000000000000 208.980 > 37 54 Bi 0.83333333333333 0.83333333333333 0.50000000000000 208.980 > 37 55 Br 0.16666666666667 0.16666666666667 0.25000000000000 79.904 > 55 56 Br 0.50000000000000 0.16666666666667 0.25000000000000 79.904 > 55 57 Br 0.83333333333333 0.16666666666667 0.25000000000000 79.904 > 55 58 Br 0.16666666666667 0.50000000000000 0.25000000000000 79.904 > 55 59 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 55 60 Br 0.83333333333333 0.50000000000000 0.25000000000000 79.904 > 55 61 Br 0.16666666666667 0.83333333333333 0.25000000000000 79.904 > 55 62 Br 0.50000000000000 0.83333333333333 0.25000000000000 79.904 > 55 63 Br 0.83333333333333 0.83333333333333 0.25000000000000 79.904 > 55 64 Br 0.16666666666667 0.16666666666667 0.75000000000000 79.904 > 55 65 Br 0.50000000000000 0.16666666666667 0.75000000000000 79.904 > 55 66 Br 0.83333333333333 0.16666666666667 0.75000000000000 79.904 > 55 67 Br 0.16666666666667 0.50000000000000 0.75000000000000 79.904 > 55 68 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 55 69 Br 0.83333333333333 0.50000000000000 0.75000000000000 79.904 > 55 70 Br 0.16666666666667 0.83333333333333 0.75000000000000 79.904 > 55 71 Br 0.50000000000000 0.83333333333333 0.75000000000000 79.904 > 55 72 Br 0.83333333333333 0.83333333333333 0.75000000000000 79.904 > 55 73 O 0.00000000000000 0.16666666666667 0.08028186658148 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.08028186658148 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.08028186658148 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.08028186658148 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.08028186658148 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.08028186658148 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.08028186658148 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.08028186658148 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.08028186658148 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.58028186658148 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.58028186658148 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.58028186658148 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.58028186658148 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.58028186658148 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.58028186658148 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.58028186658148 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.58028186658148 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.58028186658148 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.41971813341852 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.41971813341852 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.41971813341852 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.41971813341852 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.41971813341852 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.41971813341852 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.41971813341852 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.41971813341852 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.41971813341852 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.91971813341852 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.91971813341852 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.91971813341852 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.91971813341852 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.91971813341852 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.91971813341852 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.91971813341852 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.91971813341852 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.91971813341852 15.999 > 91 109 O 0.00000000000000 0.16666666666667 0.41971813341852 15.999 > 109 110 O 0.33333333333333 0.16666666666667 0.41971813341852 15.999 > 109 111 O 0.66666666666667 0.16666666666667 0.41971813341852 15.999 > 109 112 O 0.00000000000000 0.50000000000000 0.41971813341852 15.999 > 109 113 O 0.33333333333333 0.50000000000000 0.41971813341852 15.999 > 109 114 O 0.66666666666667 0.50000000000000 0.41971813341852 15.999 > 109 115 O 0.00000000000000 0.83333333333333 0.41971813341852 15.999 > 109 116 O 0.33333333333333 0.83333333333333 0.41971813341852 15.999 > 109 117 O 0.66666666666667 0.83333333333333 0.41971813341852 15.999 > 109 118 O 0.00000000000000 0.16666666666667 0.91971813341852 15.999 > 109 119 O 0.33333333333333 0.16666666666667 0.91971813341852 15.999 > 109 120 O 0.66666666666667 0.16666666666667 0.91971813341852 15.999 > 109 121 O 0.00000000000000 0.50000000000000 0.91971813341852 15.999 > 109 122 O 0.33333333333333 0.50000000000000 0.91971813341852 15.999 > 109 123 O 0.66666666666667 0.50000000000000 0.91971813341852 15.999 > 109 124 O 0.00000000000000 0.83333333333333 0.91971813341852 15.999 > 109 125 O 0.33333333333333 0.83333333333333 0.91971813341852 15.999 > 109 126 O 0.66666666666667 0.83333333333333 0.91971813341852 15.999 > 109 127 O 0.16666666666667 0.00000000000000 0.08028186658148 15.999 > 127 128 O 0.50000000000000 0.00000000000000 0.08028186658148 15.999 > 127 129 O 0.83333333333333 0.00000000000000 0.08028186658148 15.999 > 127 130 O 0.16666666666667 0.33333333333333 0.08028186658148 15.999 > 127 131 O 0.50000000000000 0.33333333333333 0.08028186658148 15.999 > 127 132 O 0.83333333333333 0.33333333333333 0.08028186658148 15.999 > 127 133 O 0.16666666666667 0.66666666666667 0.08028186658148 15.999 > 127 134 O 0.50000000000000 0.66666666666667 0.08028186658148 15.999 > 127 135 O 0.83333333333333 0.66666666666667 0.08028186658148 15.999 > 127 136 O 0.16666666666667 0.00000000000000 0.58028186658148 15.999 > 127 137 O 0.50000000000000 0.00000000000000 0.58028186658148 15.999 > 127 138 O 0.83333333333333 0.00000000000000 0.58028186658148 15.999 > 127 139 O 0.16666666666667 0.33333333333333 0.58028186658148 15.999 > 127 140 O 0.50000000000000 0.33333333333333 0.58028186658148 15.999 > 127 141 O 0.83333333333333 0.33333333333333 0.58028186658148 15.999 > 127 142 O 0.16666666666667 0.66666666666667 0.58028186658148 15.999 > 127 143 O 0.50000000000000 0.66666666666667 0.58028186658148 15.999 > 127 144 O 0.83333333333333 0.66666666666667 0.58028186658148 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3288954 0.0000000 0.0000000 0.0000000 7.3288954 0.0000000 0.0000000 0.0000000 6.1816784 -------------------------- Born effective charges -------------------------- 1 Bi 5.2106629 0.0000000 0.0000000 0.0000000 5.2106629 0.0000000 0.0000000 0.0000000 3.0859888 2 Bi 5.2106629 0.0000000 0.0000000 0.0000000 5.2106629 0.0000000 0.0000000 0.0000000 3.0859888 3 Bi 4.6668054 0.0000000 0.0000000 0.0000000 4.6668054 0.0000000 0.0000000 0.0000000 5.6419354 4 Br -2.0787426 0.0000000 0.0000000 0.0000000 -2.0787426 0.0000000 0.0000000 0.0000000 -1.9263779 5 O -2.6653376 0.0000000 0.0000000 0.0000000 -3.8393567 0.0000000 0.0000000 0.0000000 -2.4718838 6 O -3.8393567 0.0000000 0.0000000 0.0000000 -2.6653376 0.0000000 0.0000000 0.0000000 -2.4718838 7 O -2.6653376 0.0000000 0.0000000 0.0000000 -3.8393567 0.0000000 0.0000000 0.0000000 -2.4718838 8 O -3.8393567 0.0000000 0.0000000 0.0000000 -2.6653376 0.0000000 0.0000000 0.0000000 -2.4718838 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] 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: 0.80, Number of G-points: 299, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 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 1.671 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.664 ( 0.000 0.000 0.000) 0.000 11.946 ( 0.000 0.000 0.000) 0.000 11.946 ( 0.000 0.000 0.000) 0.000 12.885 ( 0.000 0.000 0.000) 0.000 12.885 ( 0.000 0.000 0.000) 0.000 14.918 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 15.556 0.000 0.000) 15.556 0.524 ( 25.638 0.000 0.000) 25.638 0.760 ( 37.808 0.000 0.000) 37.808 1.703 ( 3.095 0.000 0.000) 3.095 1.797 ( 11.745 0.000 0.000) 11.745 2.012 ( 1.035 0.000 0.000) 1.035 2.222 ( 2.010 0.000 0.000) 2.010 2.427 ( 1.578 0.000 0.000) 1.578 2.503 ( -0.915 0.000 0.000) 0.915 2.608 ( 8.458 0.000 0.000) 8.458 3.421 ( 4.330 0.000 0.000) 4.330 4.996 ( -13.863 0.000 0.000) 13.863 6.714 ( 10.885 0.000 0.000) 10.885 8.122 ( -9.041 0.000 0.000) 9.041 8.354 ( 14.029 0.000 0.000) 14.029 9.266 ( -1.258 0.000 0.000) 1.258 9.925 ( 6.123 0.000 0.000) 6.123 11.546 ( 4.416 0.000 0.000) 4.416 11.613 ( -5.156 0.000 0.000) 5.156 11.955 ( 0.955 0.000 0.000) 0.955 12.850 ( -3.562 0.000 0.000) 3.562 12.959 ( 7.886 0.000 0.000) 7.886 14.809 ( -10.721 0.000 0.000) 10.721 14.842 ( -2.463 0.000 0.000) 2.463 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 17.949 0.000 0.000) 17.949 0.987 ( 21.477 0.000 0.000) 21.477 1.454 ( 32.375 0.000 0.000) 32.375 1.779 ( 4.330 0.000 0.000) 4.330 2.039 ( 1.710 0.000 0.000) 1.710 2.048 ( 10.817 0.000 0.000) 10.817 2.320 ( 9.737 0.000 0.000) 9.737 2.440 ( -0.179 0.000 0.000) 0.179 2.477 ( -1.789 0.000 0.000) 1.789 2.843 ( 14.737 0.000 0.000) 14.737 3.564 ( 10.482 0.000 0.000) 10.482 4.642 ( -20.841 0.000 0.000) 20.841 7.009 ( 18.407 0.000 0.000) 18.407 7.878 ( -15.497 0.000 0.000) 15.497 8.742 ( 24.926 0.000 0.000) 24.926 9.235 ( -1.909 0.000 0.000) 1.909 10.076 ( 8.459 0.000 0.000) 8.459 11.471 ( -8.940 0.000 0.000) 8.940 11.582 ( -1.833 0.000 0.000) 1.833 11.984 ( 1.994 0.000 0.000) 1.994 12.746 ( -7.041 0.000 0.000) 7.041 13.199 ( 16.062 0.000 0.000) 16.062 14.523 ( -17.491 0.000 0.000) 17.491 14.775 ( -4.270 0.000 0.000) 4.270 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 17.784 0.000 0.000) 17.784 1.361 ( 16.803 0.000 0.000) 16.803 1.862 ( 3.865 0.000 0.000) 3.865 1.985 ( 20.721 0.000 0.000) 20.721 2.075 ( 1.877 0.000 0.000) 1.877 2.179 ( 4.254 0.000 0.000) 4.254 2.429 ( -0.410 0.000 0.000) 0.410 2.434 ( -2.605 0.000 0.000) 2.605 2.594 ( 15.302 0.000 0.000) 15.302 3.174 ( 19.219 0.000 0.000) 19.219 3.821 ( 14.999 0.000 0.000) 14.999 4.249 ( -17.413 0.000 0.000) 17.413 7.400 ( 20.665 0.000 0.000) 20.665 7.529 ( -19.789 0.000 0.000) 19.789 9.182 ( -4.015 0.000 0.000) 4.015 9.297 ( 30.997 0.000 0.000) 30.997 10.219 ( 5.129 0.000 0.000) 5.129 11.282 ( -9.748 0.000 0.000) 9.748 11.481 ( -7.500 0.000 0.000) 7.500 12.033 ( 2.966 0.000 0.000) 2.966 12.575 ( -10.450 0.000 0.000) 10.450 13.539 ( 17.387 0.000 0.000) 17.387 14.166 ( -17.941 0.000 0.000) 17.941 14.679 ( -5.488 0.000 0.000) 5.488 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 14.642 0.000 0.000) 14.642 1.648 ( 12.733 0.000 0.000) 12.733 1.926 ( 2.720 0.000 0.000) 2.720 2.110 ( 1.605 0.000 0.000) 1.605 2.217 ( 3.109 0.000 0.000) 3.109 2.251 ( 3.252 0.000 0.000) 3.252 2.375 ( -3.369 0.000 0.000) 3.369 2.475 ( 5.780 0.000 0.000) 5.780 2.820 ( 6.606 0.000 0.000) 6.606 3.582 ( 21.518 0.000 0.000) 21.518 4.036 ( -3.119 0.000 0.000) 3.119 4.116 ( 14.378 0.000 0.000) 14.378 7.125 ( -20.879 0.000 0.000) 20.879 7.784 ( 17.912 0.000 0.000) 17.912 9.064 ( -8.102 0.000 0.000) 8.102 9.923 ( 32.318 0.000 0.000) 32.318 10.247 ( -2.502 0.000 0.000) 2.502 11.119 ( -6.362 0.000 0.000) 6.362 11.334 ( -6.592 0.000 0.000) 6.592 12.096 ( 3.409 0.000 0.000) 3.409 12.337 ( -13.896 0.000 0.000) 13.896 13.840 ( 12.868 0.000 0.000) 12.868 13.859 ( -12.832 0.000 0.000) 12.832 14.564 ( -6.146 0.000 0.000) 6.146 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 7.775 0.000 0.000) 7.775 1.863 ( 9.315 0.000 0.000) 9.315 1.968 ( 1.539 0.000 0.000) 1.539 2.136 ( 1.042 0.000 0.000) 1.042 2.210 ( -1.748 0.000 0.000) 1.748 2.302 ( -4.005 0.000 0.000) 4.005 2.305 ( 2.255 0.000 0.000) 2.255 2.590 ( 4.776 0.000 0.000) 4.776 2.881 ( 1.474 0.000 0.000) 1.474 3.966 ( 16.615 0.000 0.000) 16.615 4.095 ( 6.679 0.000 0.000) 6.679 4.357 ( 9.815 0.000 0.000) 9.815 6.745 ( -16.996 0.000 0.000) 16.996 8.078 ( 11.800 0.000 0.000) 11.800 8.884 ( -9.340 0.000 0.000) 9.340 10.143 ( -6.806 0.000 0.000) 6.806 10.537 ( 29.869 0.000 0.000) 29.869 11.037 ( -2.370 0.000 0.000) 2.370 11.241 ( -2.925 0.000 0.000) 2.925 12.032 ( -17.300 0.000 0.000) 17.300 12.159 ( 2.808 0.000 0.000) 2.808 13.676 ( -5.932 0.000 0.000) 5.932 14.035 ( 7.061 0.000 0.000) 7.061 14.446 ( -5.569 0.000 0.000) 5.569 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 1.597 0.000 0.000) 1.597 1.987 ( 0.491 0.000 0.000) 0.491 2.008 ( 4.933 0.000 0.000) 4.933 2.149 ( 0.275 0.000 0.000) 0.275 2.181 ( -0.865 0.000 0.000) 0.865 2.226 ( -3.129 0.000 0.000) 3.129 2.336 ( 0.852 0.000 0.000) 0.852 2.651 ( 1.548 0.000 0.000) 1.548 2.913 ( 1.392 0.000 0.000) 1.392 4.196 ( 6.199 0.000 0.000) 6.199 4.209 ( 3.596 0.000 0.000) 3.596 4.488 ( 3.396 0.000 0.000) 3.396 6.502 ( -6.820 0.000 0.000) 6.820 8.235 ( 4.077 0.000 0.000) 4.077 8.742 ( -4.165 0.000 0.000) 4.165 10.034 ( -3.354 0.000 0.000) 3.354 11.011 ( -0.564 0.000 0.000) 0.564 11.060 ( 21.489 0.000 0.000) 21.489 11.209 ( -0.619 0.000 0.000) 0.619 11.678 ( -17.047 0.000 0.000) 17.047 12.199 ( 1.097 0.000 0.000) 1.097 13.611 ( -1.303 0.000 0.000) 1.303 14.123 ( 2.142 0.000 0.000) 2.142 14.363 ( -2.441 0.000 0.000) 2.441 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 11.048 11.048 0.000) 15.624 0.436 ( 10.746 10.746 0.000) 15.197 1.191 ( 27.532 27.532 0.000) 38.937 1.827 ( 6.897 6.897 0.000) 9.754 1.827 ( 7.472 7.472 0.000) 10.567 2.029 ( 1.697 1.697 0.000) 2.400 2.237 ( 1.782 1.782 0.000) 2.521 2.458 ( -1.072 -1.072 0.000) 1.516 2.522 ( 3.806 3.806 0.000) 5.383 2.699 ( 9.097 9.097 0.000) 12.866 3.451 ( 3.377 3.377 0.000) 4.775 4.886 ( -11.033 -11.033 0.000) 15.604 6.648 ( 1.888 1.888 0.000) 2.670 8.078 ( -6.492 -6.492 0.000) 9.181 8.395 ( 6.885 6.885 0.000) 9.737 9.238 ( -2.677 -2.677 0.000) 3.786 10.002 ( 6.541 6.541 0.000) 9.250 11.503 ( -7.493 -7.493 0.000) 10.597 11.605 ( 4.328 4.328 0.000) 6.121 11.875 ( -4.692 -4.692 0.000) 6.635 12.767 ( -5.979 -5.979 0.000) 8.455 13.087 ( 10.934 10.934 0.000) 15.463 14.708 ( -9.879 -9.879 0.000) 13.972 14.981 ( 5.621 5.621 0.000) 7.950 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 16.007 6.230 0.000) 17.176 0.825 ( 23.286 -7.333 0.000) 24.413 1.704 ( 23.673 17.930 0.000) 29.697 1.898 ( 4.201 11.076 0.000) 11.846 2.074 ( 10.653 2.795 0.000) 11.013 2.077 ( 3.284 3.199 0.000) 4.584 2.326 ( 9.106 0.662 0.000) 9.130 2.408 ( -2.807 -1.934 0.000) 3.409 2.596 ( 2.293 9.963 0.000) 10.224 2.936 ( 14.537 9.022 0.000) 17.109 3.573 ( 9.462 1.237 0.000) 9.542 4.590 ( -18.133 -5.473 0.000) 18.941 6.838 ( 15.639 -12.458 0.000) 19.994 7.865 ( -14.287 -2.118 0.000) 14.443 8.651 ( 18.437 -6.807 0.000) 19.653 9.174 ( -3.572 -6.063 0.000) 7.037 10.148 ( 7.568 6.334 0.000) 9.869 11.352 ( -8.405 -10.855 0.000) 13.728 11.639 ( -1.916 4.179 0.000) 4.597 11.796 ( -3.252 -14.341 0.000) 14.705 12.632 ( -8.053 -9.547 0.000) 12.490 13.370 ( 17.479 15.274 0.000) 23.212 14.449 ( -15.725 -7.483 0.000) 17.414 15.008 ( -1.725 17.176 0.000) 17.263 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 16.579 3.337 0.000) 16.912 1.257 ( 20.097 -6.862 0.000) 21.236 1.982 ( 4.152 11.247 0.000) 11.989 2.044 ( 8.825 5.678 0.000) 10.494 2.180 ( 7.567 6.940 0.000) 10.268 2.198 ( 3.817 2.084 0.000) 4.349 2.377 ( 1.047 -1.372 0.000) 1.726 2.591 ( 14.931 -0.339 0.000) 14.935 2.599 ( -1.794 12.978 0.000) 13.101 3.257 ( 18.302 8.196 0.000) 20.053 3.817 ( 14.734 -0.086 0.000) 14.734 4.237 ( -16.049 -1.362 0.000) 16.107 7.194 ( 19.533 -18.789 0.000) 27.103 7.543 ( -18.293 0.912 0.000) 18.316 9.009 ( 5.956 -16.444 0.000) 17.489 9.172 ( 14.537 -10.907 0.000) 18.174 10.261 ( 3.033 3.669 0.000) 4.760 11.175 ( -9.094 -10.463 0.000) 13.863 11.535 ( -7.729 3.938 0.000) 8.675 11.752 ( -1.280 -23.488 0.000) 23.523 12.446 ( -11.104 -11.690 0.000) 16.123 13.730 ( 18.089 17.371 0.000) 25.079 14.132 ( -15.777 -3.836 0.000) 16.237 14.945 ( -4.235 22.107 0.000) 22.509 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 13.722 1.327 0.000) 13.786 1.599 ( 14.898 -3.273 0.000) 15.253 2.057 ( 3.481 12.258 0.000) 12.742 2.132 ( 2.523 3.339 0.000) 4.185 2.242 ( -0.379 2.108 0.000) 2.141 2.263 ( 2.968 1.208 0.000) 3.204 2.482 ( 5.025 0.775 0.000) 5.085 2.546 ( -1.476 14.511 0.000) 14.586 2.814 ( 6.675 -0.556 0.000) 6.699 3.640 ( 20.073 5.827 0.000) 20.902 4.038 ( -3.005 0.114 0.000) 3.008 4.111 ( 14.467 -0.232 0.000) 14.469 7.168 ( -19.352 4.144 0.000) 19.790 7.566 ( 17.792 -21.374 0.000) 27.810 8.921 ( -8.180 -14.157 0.000) 16.350 9.663 ( 28.117 -23.540 0.000) 36.671 10.236 ( -5.809 -1.719 0.000) 6.058 11.027 ( -5.478 -9.197 0.000) 10.705 11.379 ( -7.391 2.836 0.000) 7.916 11.740 ( -0.191 -30.550 0.000) 30.551 12.196 ( -14.303 -13.072 0.000) 19.377 13.864 ( -10.991 0.105 0.000) 10.991 14.044 ( 13.499 18.530 0.000) 22.925 14.854 ( -4.810 24.707 0.000) 25.171 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 7.548 0.090 0.000) 7.548 1.840 ( 9.703 -1.115 0.000) 9.767 2.113 ( 2.037 13.660 0.000) 13.811 2.166 ( 1.016 3.111 0.000) 3.273 2.232 ( -0.036 3.320 0.000) 3.320 2.313 ( 2.112 0.768 0.000) 2.247 2.428 ( -5.137 8.929 0.000) 10.301 2.629 ( 4.537 4.657 0.000) 6.502 2.877 ( 1.562 -0.258 0.000) 1.583 4.000 ( 15.620 3.419 0.000) 15.990 4.094 ( 6.490 -0.143 0.000) 6.491 4.355 ( 9.964 -0.044 0.000) 9.964 6.816 ( -15.746 7.069 0.000) 17.260 7.871 ( 12.940 -20.811 0.000) 24.506 8.744 ( -8.979 -13.776 0.000) 16.444 10.067 ( -9.941 -8.326 0.000) 12.967 10.203 ( 26.232 -30.635 0.000) 40.331 10.959 ( -1.992 -8.255 0.000) 8.492 11.263 ( -4.558 0.384 0.000) 4.574 11.738 ( -0.042 -35.888 0.000) 35.888 11.896 ( -15.915 -12.782 0.000) 20.413 13.709 ( -5.061 3.034 0.000) 5.901 14.250 ( 7.622 19.487 0.000) 20.925 14.766 ( -3.982 26.861 0.000) 27.155 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 1.883 0.049 0.000) 1.884 1.974 ( 3.677 -1.143 0.000) 3.851 2.134 ( 0.342 14.160 0.000) 14.164 2.176 ( 0.137 2.577 0.000) 2.581 2.251 ( 1.963 5.764 0.000) 6.089 2.331 ( -4.238 8.975 0.000) 9.925 2.342 ( 0.814 0.598 0.000) 1.010 2.687 ( 1.464 3.630 0.000) 3.914 2.909 ( 1.381 -0.256 0.000) 1.404 4.207 ( 3.566 -0.358 0.000) 3.584 4.216 ( 5.854 2.159 0.000) 6.239 4.488 ( 3.484 0.144 0.000) 3.487 6.591 ( -6.304 8.946 0.000) 10.944 8.052 ( 5.026 -18.312 0.000) 18.989 8.609 ( -3.939 -13.055 0.000) 13.636 9.909 ( -4.829 -13.460 0.000) 14.300 10.638 ( 15.559 -38.177 0.000) 41.226 10.936 ( -0.518 -8.106 0.000) 8.122 11.184 ( -3.751 -2.815 0.000) 4.690 11.624 ( -9.450 -7.416 0.000) 12.012 11.737 ( -0.060 -39.095 0.000) 39.095 13.652 ( -1.200 4.307 0.000) 4.471 14.346 ( 2.378 20.118 0.000) 20.258 14.709 ( -1.602 28.466 0.000) 28.511 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 11.655 11.655 0.000) 16.482 0.872 ( 12.082 12.082 0.000) 17.087 2.032 ( 14.324 14.324 0.000) 20.256 2.100 ( 5.989 5.989 0.000) 8.469 2.147 ( 4.191 4.191 0.000) 5.927 2.205 ( 11.269 11.269 0.000) 15.937 2.359 ( 4.351 4.351 0.000) 6.153 2.367 ( -2.016 -2.016 0.000) 2.851 2.803 ( 8.972 8.972 0.000) 12.689 3.166 ( 13.893 13.893 0.000) 19.648 3.641 ( 6.698 6.698 0.000) 9.472 4.425 ( -11.109 -11.109 0.000) 15.710 6.691 ( -1.064 -1.064 0.000) 1.504 7.757 ( -9.262 -9.262 0.000) 13.098 8.593 ( 2.390 2.390 0.000) 3.381 9.018 ( -9.076 -9.076 0.000) 12.835 10.277 ( 5.685 5.685 0.000) 8.040 11.119 ( -11.842 -11.842 0.000) 16.747 11.518 ( -13.687 -13.687 0.000) 19.357 11.674 ( -1.740 -1.740 0.000) 2.460 12.419 ( -11.926 -11.926 0.000) 16.866 13.733 ( 20.622 20.622 0.000) 29.164 14.255 ( -11.507 -11.507 0.000) 16.273 15.269 ( 8.530 8.530 0.000) 12.064 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 13.418 7.463 0.000) 15.354 1.209 ( 19.871 3.360 0.000) 20.153 2.187 ( 3.369 8.182 0.000) 8.848 2.199 ( 4.923 6.299 0.000) 7.995 2.275 ( 4.097 2.959 0.000) 5.054 2.313 ( 1.784 12.765 0.000) 12.889 2.367 ( 4.924 0.375 0.000) 4.938 2.584 ( 14.692 0.053 0.000) 14.692 2.891 ( 0.211 14.314 0.000) 14.316 3.467 ( 16.531 12.336 0.000) 20.626 3.846 ( 13.612 4.255 0.000) 14.261 4.188 ( -11.680 -3.777 0.000) 12.275 6.781 ( 9.131 -20.799 0.000) 22.715 7.530 ( -13.144 -3.330 0.000) 13.560 8.681 ( 0.356 -13.209 0.000) 13.214 8.897 ( 2.395 -16.801 0.000) 16.971 10.322 ( -2.408 1.424 0.000) 2.797 10.907 ( -9.407 -15.894 0.000) 18.469 11.274 ( -10.793 -23.663 0.000) 26.008 11.569 ( -8.317 -1.547 0.000) 8.460 12.166 ( -14.016 -16.325 0.000) 21.516 14.034 ( -10.342 -5.395 0.000) 11.664 14.134 ( 19.438 22.282 0.000) 29.568 15.357 ( 1.233 17.574 0.000) 17.617 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 11.339 4.084 0.000) 12.052 1.583 ( 17.297 2.429 0.000) 17.467 2.234 ( 1.439 6.313 0.000) 6.475 2.288 ( 3.495 2.897 0.000) 4.540 2.294 ( 0.947 3.359 0.000) 3.489 2.355 ( 3.461 14.787 0.000) 15.187 2.500 ( 5.603 0.959 0.000) 5.684 2.813 ( 7.508 1.329 0.000) 7.625 2.848 ( -3.486 14.625 0.000) 15.035 3.796 ( 16.687 9.507 0.000) 19.205 4.036 ( -2.478 -0.424 0.000) 2.514 4.130 ( 14.249 2.971 0.000) 14.555 7.010 ( 13.667 -33.452 0.000) 36.136 7.261 ( -13.979 4.162 0.000) 14.585 8.550 ( -9.343 -21.828 0.000) 23.743 9.138 ( 17.079 -27.513 0.000) 32.383 10.149 ( -14.989 -7.861 0.000) 16.925 10.767 ( -4.950 -17.390 0.000) 18.081 11.105 ( -6.623 -31.235 0.000) 31.929 11.385 ( -9.577 -2.918 0.000) 10.012 11.870 ( -15.996 -19.740 0.000) 25.408 13.873 ( -5.840 1.358 0.000) 5.996 14.467 ( 14.317 22.904 0.000) 27.010 15.346 ( -1.793 22.837 0.000) 22.908 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 6.337 1.637 0.000) 6.545 1.861 ( 10.850 3.706 0.000) 11.465 2.244 ( -0.030 4.471 0.000) 4.471 2.334 ( 1.721 1.281 0.000) 2.145 2.335 ( 2.800 6.683 0.000) 7.246 2.440 ( 4.110 17.883 0.000) 18.349 2.551 ( -0.558 3.649 0.000) 3.691 2.795 ( -1.312 10.966 0.000) 11.044 2.888 ( 1.598 2.416 0.000) 2.897 4.086 ( 5.906 -0.782 0.000) 5.958 4.096 ( 13.267 6.219 0.000) 14.653 4.371 ( 9.895 2.255 0.000) 10.149 7.004 ( -11.609 11.357 0.000) 16.240 7.298 ( 15.195 -36.347 0.000) 39.396 8.376 ( -7.872 -22.893 0.000) 24.208 9.480 ( 16.702 -40.076 0.000) 43.417 9.789 ( -19.893 -20.572 0.000) 28.617 10.699 ( -2.286 -18.771 0.000) 18.910 11.004 ( -3.943 -35.134 0.000) 35.354 11.214 ( -7.730 -5.593 0.000) 9.542 11.564 ( -14.316 -20.965 0.000) 25.387 13.802 ( -1.808 6.693 0.000) 6.932 14.688 ( 8.251 23.253 0.000) 24.673 15.304 ( -2.089 25.598 0.000) 25.683 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 1.745 0.550 0.000) 1.830 2.003 ( 3.643 4.260 0.000) 5.606 2.243 ( -0.030 4.049 0.000) 4.049 2.359 ( 0.725 1.028 0.000) 1.258 2.390 ( 2.336 7.861 0.000) 8.200 2.490 ( 1.000 20.473 0.000) 20.498 2.507 ( -2.595 7.941 0.000) 8.354 2.790 ( 0.233 6.698 0.000) 6.702 2.915 ( 1.117 1.629 0.000) 1.975 4.192 ( 3.438 -1.265 0.000) 3.663 4.283 ( 5.151 4.720 0.000) 6.987 4.503 ( 3.446 1.743 0.000) 3.862 6.837 ( -4.687 15.595 0.000) 16.284 7.551 ( 8.402 -31.674 0.000) 32.769 8.264 ( -3.091 -21.186 0.000) 21.410 9.463 ( -10.597 -32.846 0.000) 34.513 9.737 ( 7.916 -50.677 0.000) 51.291 10.672 ( -0.629 -19.390 0.000) 19.401 10.950 ( -1.509 -37.046 0.000) 37.077 11.087 ( -4.485 -7.318 0.000) 8.583 11.362 ( -5.317 -19.267 0.000) 19.988 13.786 ( -0.195 9.376 0.000) 9.378 14.793 ( 2.634 23.472 0.000) 23.619 15.274 ( -0.866 26.850 0.000) 26.863 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 9.459 9.459 0.000) 13.378 1.389 ( 14.077 14.077 0.000) 19.908 2.280 ( 3.313 3.313 0.000) 4.685 2.317 ( 1.840 1.840 0.000) 2.602 2.326 ( 4.497 4.497 0.000) 6.359 2.406 ( 4.541 4.541 0.000) 6.423 2.526 ( 3.874 3.874 0.000) 5.479 2.678 ( 12.690 12.690 0.000) 17.946 3.075 ( 3.714 3.714 0.000) 5.252 3.722 ( 13.728 13.728 0.000) 19.415 4.006 ( 11.467 11.467 0.000) 16.216 4.094 ( -5.304 -5.304 0.000) 7.501 6.451 ( -11.839 -11.839 0.000) 16.743 7.407 ( -7.980 -7.980 0.000) 11.286 8.521 ( -15.937 -15.937 0.000) 22.538 8.583 ( -2.441 -2.441 0.000) 3.452 10.273 ( -8.057 -8.057 0.000) 11.394 10.584 ( -16.445 -16.445 0.000) 23.256 10.858 ( -18.095 -18.095 0.000) 25.591 11.467 ( -8.513 -8.513 0.000) 12.039 11.818 ( -19.068 -19.068 0.000) 26.966 13.949 ( -2.774 -2.774 0.000) 3.923 14.554 ( 19.853 19.853 0.000) 28.076 15.606 ( 8.287 8.287 0.000) 11.720 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 8.022 5.689 0.000) 9.835 1.704 ( 16.625 9.824 0.000) 19.311 2.331 ( 1.869 1.935 0.000) 2.690 2.340 ( 0.242 4.312 0.000) 4.319 2.389 ( 3.543 5.823 0.000) 6.816 2.519 ( 5.493 1.049 0.000) 5.592 2.593 ( 4.755 7.668 0.000) 9.023 2.926 ( 10.166 11.203 0.000) 15.128 3.068 ( -3.117 7.234 0.000) 7.877 3.989 ( 13.135 9.896 0.000) 16.445 4.019 ( -1.246 -1.283 0.000) 1.788 4.249 ( 12.326 8.976 0.000) 15.248 6.349 ( 1.994 -31.382 0.000) 31.445 7.275 ( -4.755 -3.571 0.000) 5.947 8.161 ( -17.298 -16.805 0.000) 24.117 8.661 ( 6.025 -19.266 0.000) 20.187 9.922 ( -27.455 -14.802 0.000) 31.191 10.331 ( -8.971 -27.773 0.000) 29.186 10.587 ( -10.125 -21.176 0.000) 23.472 11.262 ( -11.652 -9.402 0.000) 14.972 11.433 ( -19.749 -24.797 0.000) 31.701 13.932 ( 0.919 4.757 0.000) 4.845 14.890 ( 14.308 19.609 0.000) 24.275 15.704 ( 2.383 13.745 0.000) 13.950 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 4.308 2.910 0.000) 5.199 1.987 ( 11.379 9.004 0.000) 14.510 2.334 ( -0.566 4.650 0.000) 4.684 2.360 ( 1.329 1.368 0.000) 1.908 2.469 ( 4.279 6.417 0.000) 7.713 2.599 ( 2.547 1.501 0.000) 2.957 2.711 ( 6.578 8.343 0.000) 10.624 2.992 ( -3.914 8.548 0.000) 9.401 3.047 ( 2.642 14.922 0.000) 15.154 4.062 ( 4.969 -1.603 0.000) 5.221 4.228 ( 11.053 6.704 0.000) 12.927 4.458 ( 8.412 6.547 0.000) 10.659 6.532 ( 16.022 -38.959 0.000) 42.125 7.212 ( -2.429 8.079 0.000) 8.436 7.897 ( -8.599 -24.480 0.000) 25.946 8.756 ( 2.721 -31.011 0.000) 31.130 9.291 ( -34.799 -28.204 0.000) 44.793 10.206 ( -3.997 -31.622 0.000) 31.874 10.429 ( -6.536 -24.558 0.000) 25.413 11.040 ( -10.439 -14.991 0.000) 18.268 11.082 ( -14.886 -25.292 0.000) 29.348 13.969 ( 2.359 10.099 0.000) 10.371 15.110 ( 8.229 19.282 0.000) 20.965 15.723 ( 0.009 16.985 0.000) 16.985 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 1.184 1.695 0.000) 2.067 2.135 ( 3.731 8.867 0.000) 9.620 2.324 ( -0.334 4.034 0.000) 4.048 2.381 ( 0.629 1.196 0.000) 1.351 2.537 ( 2.198 6.839 0.000) 7.183 2.622 ( 0.157 3.555 0.000) 3.559 2.813 ( 3.026 8.968 0.000) 9.465 2.936 ( -1.519 8.052 0.000) 8.194 3.065 ( 0.068 16.796 0.000) 16.796 4.156 ( 3.188 -2.325 0.000) 3.946 4.395 ( 5.031 6.360 0.000) 8.109 4.565 ( 2.590 4.623 0.000) 5.299 6.883 ( 14.871 -34.138 0.000) 37.236 7.166 ( -1.845 16.369 0.000) 16.473 7.826 ( -0.193 -22.109 0.000) 22.110 8.687 ( -21.504 -42.851 0.000) 47.944 8.766 ( -0.790 -45.936 0.000) 45.943 10.168 ( -0.355 -31.990 0.000) 31.992 10.330 ( -3.162 -27.922 0.000) 28.100 10.874 ( -4.758 -30.488 0.000) 30.857 10.895 ( -4.785 -12.190 0.000) 13.096 14.007 ( 1.135 12.664 0.000) 12.715 15.216 ( 2.637 19.101 0.000) 19.283 15.719 ( -0.224 18.420 0.000) 18.422 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 4.973 4.973 0.000) 7.033 1.946 ( 13.901 13.901 0.000) 19.658 2.362 ( 1.306 1.306 0.000) 1.846 2.418 ( 2.955 2.955 0.000) 4.180 2.471 ( 2.685 2.685 0.000) 3.798 2.561 ( 3.568 3.568 0.000) 5.046 2.710 ( 6.080 6.080 0.000) 8.598 3.142 ( 1.105 1.105 0.000) 1.563 3.185 ( 13.056 13.056 0.000) 18.463 3.998 ( -0.321 -0.321 0.000) 0.454 4.170 ( 8.391 8.391 0.000) 11.867 4.444 ( 9.897 9.897 0.000) 13.996 5.897 ( -12.182 -12.182 0.000) 17.228 7.179 ( -3.129 -3.129 0.000) 4.425 7.829 ( -18.438 -18.438 0.000) 26.075 8.447 ( -3.863 -3.863 0.000) 5.464 9.573 ( -27.007 -27.007 0.000) 38.194 9.729 ( -25.798 -25.798 0.000) 36.483 10.247 ( -14.749 -14.749 0.000) 20.859 10.916 ( -26.918 -26.918 0.000) 38.068 11.041 ( -12.713 -12.713 0.000) 17.979 14.049 ( 6.777 6.777 0.000) 9.584 15.219 ( 13.810 13.810 0.000) 19.531 15.896 ( 6.371 6.371 0.000) 9.010 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 2.861 3.424 0.000) 4.462 2.194 ( 10.073 11.175 0.000) 15.045 2.386 ( 1.172 1.238 0.000) 1.705 2.421 ( -1.451 4.144 0.000) 4.391 2.552 ( 4.984 0.937 0.000) 5.071 2.629 ( 2.784 2.661 0.000) 3.851 2.841 ( 6.703 6.713 0.000) 9.487 3.136 ( -1.196 6.759 0.000) 6.864 3.383 ( 6.625 17.206 0.000) 18.437 4.028 ( 3.606 -1.594 0.000) 3.943 4.337 ( 9.414 4.209 0.000) 10.312 4.607 ( 6.239 7.923 0.000) 10.084 5.918 ( 13.683 -20.177 0.000) 24.379 7.239 ( 9.980 -5.068 0.000) 11.193 7.483 ( -15.277 -17.425 0.000) 23.173 8.367 ( -7.807 -7.941 0.000) 11.136 8.776 ( -46.586 -22.955 0.000) 51.935 9.478 ( -6.022 -42.184 0.000) 42.611 9.985 ( -12.081 -21.723 0.000) 24.857 10.436 ( -20.169 -35.162 0.000) 40.536 10.797 ( -11.537 -14.134 0.000) 18.245 14.176 ( 5.694 10.516 0.000) 11.959 15.430 ( 7.859 13.308 0.000) 15.455 15.975 ( 2.245 9.197 0.000) 9.467 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.893 3.163 0.000) 3.287 2.320 ( 3.249 8.597 0.000) 9.190 2.392 ( -1.336 2.766 0.000) 3.072 2.404 ( 0.533 1.096 0.000) 1.218 2.634 ( 2.847 1.016 0.000) 3.023 2.661 ( 0.439 3.184 0.000) 3.214 2.942 ( 2.930 6.732 0.000) 7.342 3.114 ( -0.719 10.419 0.000) 10.444 3.453 ( 1.306 19.897 0.000) 19.939 4.105 ( 2.854 -2.683 0.000) 3.918 4.515 ( 6.744 5.640 0.000) 8.792 4.674 ( 0.782 6.018 0.000) 6.069 6.330 ( 22.006 -19.430 0.000) 29.356 7.262 ( -5.786 -13.416 0.000) 14.610 7.564 ( 20.082 -2.036 0.000) 20.185 7.923 ( -33.531 -32.656 0.000) 46.805 8.085 ( -19.385 -17.405 0.000) 26.052 9.433 ( 0.204 -42.770 0.000) 42.771 9.794 ( -6.285 -27.711 0.000) 28.415 10.181 ( -5.836 -39.825 0.000) 40.250 10.624 ( -5.116 -14.953 0.000) 15.804 14.256 ( 2.182 12.236 0.000) 12.429 15.530 ( 2.509 13.029 0.000) 13.268 15.999 ( 0.477 10.593 0.000) 10.604 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 2.829 2.829 0.000) 4.000 2.357 ( 4.099 4.099 0.000) 5.797 2.408 ( 0.995 0.995 0.000) 1.407 2.469 ( -0.921 -0.921 0.000) 1.303 2.575 ( 4.646 4.646 0.000) 6.570 2.688 ( 2.679 2.679 0.000) 3.789 2.983 ( 7.149 7.149 0.000) 10.111 3.261 ( 5.543 5.543 0.000) 7.839 3.670 ( 11.164 11.164 0.000) 15.788 4.015 ( 0.772 0.772 0.000) 1.091 4.436 ( 7.854 7.854 0.000) 11.107 4.739 ( 4.920 4.920 0.000) 6.958 5.813 ( 8.985 8.985 0.000) 12.706 7.128 ( -9.480 -9.480 0.000) 13.406 7.240 ( -0.090 -0.090 0.000) 0.127 8.321 ( -33.747 -33.747 0.000) 47.725 8.321 ( -2.329 -2.329 0.000) 3.293 8.696 ( -26.018 -26.018 0.000) 36.795 9.572 ( -20.100 -20.100 0.000) 28.426 9.759 ( -31.165 -31.165 0.000) 44.074 10.526 ( -12.704 -12.704 0.000) 17.966 14.359 ( 7.707 7.707 0.000) 10.900 15.632 ( 7.495 7.495 0.000) 10.600 16.100 ( 4.060 4.060 0.000) 5.742 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 1.112 3.343 0.000) 3.523 2.389 ( 0.683 -0.419 0.000) 0.801 2.422 ( 0.393 0.763 0.000) 0.858 2.429 ( -2.001 -0.902 0.000) 2.195 2.667 ( 2.819 4.305 0.000) 5.146 2.726 ( 1.107 2.581 0.000) 2.808 3.089 ( 3.023 7.599 0.000) 8.178 3.335 ( 1.890 11.319 0.000) 11.476 3.797 ( 2.373 14.597 0.000) 14.789 4.059 ( 2.410 -1.897 0.000) 3.067 4.630 ( 9.027 6.761 0.000) 11.278 4.780 ( -0.876 4.295 0.000) 4.383 6.199 ( 25.438 6.493 0.000) 26.254 6.950 ( -5.367 -14.312 0.000) 15.285 7.457 ( 16.373 -2.209 0.000) 16.521 7.464 ( -40.195 -14.297 0.000) 42.662 8.125 ( -16.355 11.148 0.000) 19.793 8.527 ( -0.319 -48.403 0.000) 48.404 9.250 ( -10.519 -26.892 0.000) 28.876 9.352 ( -9.066 -43.495 0.000) 44.430 10.338 ( -5.522 -13.468 0.000) 14.556 14.464 ( 2.802 8.603 0.000) 9.048 15.728 ( 2.384 7.297 0.000) 7.677 16.148 ( 1.089 5.047 0.000) 5.163 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 1.424 1.424 0.000) 2.013 2.369 ( -0.658 -0.658 0.000) 0.930 2.385 ( -2.121 -2.121 0.000) 3.000 2.433 ( 0.271 0.271 0.000) 0.383 2.746 ( 2.363 2.363 0.000) 3.342 2.760 ( 0.941 0.941 0.000) 1.331 3.203 ( 3.287 3.287 0.000) 4.649 3.506 ( 4.987 4.987 0.000) 7.053 3.996 ( 4.664 4.664 0.000) 6.595 4.039 ( 0.341 0.341 0.000) 0.482 4.766 ( 5.870 5.870 0.000) 8.302 4.827 ( 0.119 0.119 0.000) 0.168 6.557 ( 27.381 27.381 0.000) 38.722 6.752 ( -5.362 -5.362 0.000) 7.583 7.250 ( -16.496 -16.496 0.000) 23.329 7.605 ( 14.439 14.439 0.000) 20.420 7.689 ( -26.994 -26.994 0.000) 38.176 8.276 ( -0.290 -0.290 0.000) 0.410 8.602 ( -25.465 -25.465 0.000) 36.013 8.824 ( -13.536 -13.536 0.000) 19.143 10.138 ( -5.843 -5.843 0.000) 8.263 14.580 ( 3.071 3.071 0.000) 4.343 15.821 ( 2.317 2.317 0.000) 3.277 16.209 ( 1.440 1.440 0.000) 2.037 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -0.000 0.000 14.609) 14.609 0.345 ( 0.000 0.000 14.609) 14.609 0.618 ( 0.000 0.000 26.395) 26.395 1.604 ( -0.000 -0.000 -5.416) 5.416 1.604 ( -0.000 0.000 -5.416) 5.416 2.021 ( 0.000 0.000 1.343) 1.343 2.021 ( 0.000 0.000 1.343) 1.343 2.514 ( -0.000 -0.000 0.167) 0.167 2.514 ( 0.000 0.000 0.167) 0.167 2.929 ( -0.000 -0.000 -16.274) 16.274 3.573 ( 0.000 0.000 9.099) 9.099 5.158 ( -0.000 -0.000 -0.011) 0.011 6.615 ( 0.000 0.000 0.829) 0.829 6.615 ( -0.000 0.000 0.829) 0.829 8.202 ( -0.000 0.000 -0.986) 0.986 8.202 ( 0.000 0.000 -0.986) 0.986 9.286 ( 0.000 0.000 0.511) 0.511 11.662 ( -0.000 -0.000 -0.202) 0.202 11.955 ( -0.000 0.000 0.700) 0.700 11.955 ( 0.000 0.000 0.700) 0.700 12.880 ( 0.000 0.000 -0.381) 0.381 12.880 ( 0.000 0.000 -0.381) 0.381 14.774 ( -0.000 -0.000 1.206) 1.206 14.912 ( 0.000 0.000 -0.508) 0.508 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 6.641 0.000 14.700) 16.130 0.622 ( 21.056 0.000 7.673) 22.411 0.882 ( 26.963 0.000 8.643) 28.315 1.641 ( 3.563 0.000 -5.021) 6.156 1.757 ( 14.055 0.000 -3.575) 14.503 2.031 ( 0.982 0.000 1.310) 1.637 2.111 ( 6.070 0.000 -1.151) 6.178 2.505 ( -0.962 0.000 0.130) 0.971 2.585 ( -10.276 0.000 0.625) 10.295 2.623 ( 7.498 0.000 1.525) 7.651 3.461 ( 0.426 0.000 4.101) 4.124 5.009 ( -13.640 0.000 0.899) 13.670 6.725 ( 10.881 0.000 0.826) 10.912 8.126 ( -6.941 0.000 0.130) 6.942 8.342 ( 14.052 0.000 -0.970) 14.085 8.485 ( 86.591 0.000 -60.965) 105.899 9.275 ( -0.910 0.000 0.682) 1.137 11.596 ( -5.860 0.000 -0.105) 5.861 11.963 ( 0.825 0.000 0.596) 1.018 12.100 ( 7.193 0.000 17.364) 18.795 12.847 ( -3.445 0.000 -0.287) 3.457 12.910 ( 6.003 0.000 -3.040) 6.729 14.608 ( -9.453 0.000 -9.184) 13.180 14.802 ( -10.754 0.000 -0.535) 10.767 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 13.476 0.000 6.713) 15.055 1.033 ( 19.916 0.000 3.859) 20.287 1.442 ( 27.304 0.000 -1.733) 27.359 1.729 ( 5.104 0.000 -4.002) 6.486 2.057 ( 1.589 0.000 1.206) 1.995 2.069 ( 14.548 0.000 1.181) 14.596 2.221 ( 6.716 0.000 -3.578) 7.609 2.477 ( -1.876 0.000 0.025) 1.876 2.515 ( 2.611 0.000 2.686) 3.746 2.859 ( 13.918 0.000 1.021) 13.956 3.554 ( 8.849 0.000 -0.686) 8.876 4.664 ( -20.248 0.000 1.699) 20.319 7.019 ( 18.388 0.000 0.809) 18.406 7.909 ( -14.705 0.000 2.452) 14.908 8.731 ( 24.991 0.000 -0.904) 25.008 9.248 ( -1.119 0.000 0.821) 1.388 9.556 ( 33.006 0.000 -31.946) 45.934 11.445 ( -9.334 0.000 -0.807) 9.369 11.988 ( 1.770 0.000 0.314) 1.798 12.038 ( -12.463 0.000 27.742) 30.413 12.746 ( -6.848 0.000 -0.037) 6.848 13.181 ( 19.485 0.000 -1.981) 19.586 14.501 ( -7.887 0.000 -13.100) 15.291 14.528 ( -10.875 0.000 -6.619) 12.731 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 16.737 0.000 2.671) 16.948 1.385 ( 15.934 0.000 2.018) 16.061 1.828 ( 4.768 0.000 -2.666) 5.463 1.885 ( 17.034 0.000 -6.857) 18.362 2.090 ( 1.691 0.000 1.027) 1.979 2.230 ( 4.612 0.000 2.895) 5.445 2.376 ( 4.889 0.000 -3.456) 5.987 2.432 ( -2.712 0.000 -0.131) 2.715 2.683 ( 14.047 0.000 6.361) 15.420 3.161 ( 17.269 0.000 -1.174) 17.309 3.794 ( 14.775 0.000 -2.120) 14.926 4.280 ( -17.109 0.000 2.401) 17.277 7.409 ( 20.623 0.000 0.762) 20.637 7.563 ( -20.274 0.000 2.654) 20.447 9.204 ( -3.812 0.000 1.792) 4.212 9.288 ( 31.118 0.000 -0.759) 31.127 10.014 ( 15.519 0.000 -14.294) 21.099 11.252 ( -9.616 0.000 -1.457) 9.725 11.718 ( -17.973 0.000 16.360) 24.304 12.032 ( 2.704 0.000 -0.070) 2.705 12.579 ( -10.244 0.000 0.280) 10.248 13.567 ( 18.120 0.000 2.368) 18.274 14.165 ( -17.254 0.000 -0.127) 17.255 14.506 ( -0.250 0.000 -14.034) 14.036 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 15.075 0.000 2.209) 15.236 1.658 ( 12.139 0.000 0.840) 12.168 1.910 ( 3.572 0.000 -1.281) 3.795 2.112 ( 7.046 0.000 -6.106) 9.323 2.120 ( 1.407 0.000 0.795) 1.616 2.290 ( 1.424 0.000 1.136) 1.822 2.371 ( -3.461 0.000 -0.297) 3.474 2.432 ( 2.309 0.000 -2.765) 3.602 2.926 ( 8.210 0.000 7.752) 11.292 3.524 ( 18.749 0.000 -4.455) 19.271 4.073 ( 0.616 0.000 2.188) 2.273 4.095 ( 12.061 0.000 -1.248) 12.126 7.140 ( -22.151 0.000 1.192) 22.183 7.792 ( 17.853 0.000 0.681) 17.866 9.079 ( -9.152 0.000 1.170) 9.226 9.917 ( 32.485 0.000 -0.531) 32.489 10.181 ( 1.742 0.000 -5.100) 5.389 11.104 ( -4.874 0.000 -0.893) 4.955 11.405 ( -12.793 0.000 5.357) 13.869 12.090 ( 3.143 0.000 -0.460) 3.176 12.345 ( -13.709 0.000 0.566) 13.721 13.784 ( -3.151 0.000 -2.388) 3.953 13.951 ( 2.876 0.000 5.423) 6.139 14.486 ( -1.781 0.000 -6.441) 6.683 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 8.659 0.000 3.362) 9.289 1.863 ( 8.854 0.000 0.003) 8.854 1.966 ( 2.186 0.000 -0.103) 2.189 2.143 ( 0.904 0.000 0.569) 1.068 2.186 ( 0.997 0.000 -1.847) 2.099 2.298 ( -4.025 0.000 -0.403) 4.045 2.308 ( 1.011 0.000 0.052) 1.013 2.476 ( 2.121 0.000 -6.991) 7.305 3.007 ( 1.814 0.000 8.067) 8.269 3.841 ( 12.881 0.000 -7.453) 14.882 4.181 ( 9.755 0.000 4.233) 10.634 4.340 ( 10.172 0.000 -1.381) 10.265 6.733 ( -18.323 0.000 -0.937) 18.347 8.086 ( 11.746 0.000 0.588) 11.760 8.868 ( -11.176 0.000 -1.227) 11.243 10.124 ( -5.684 0.000 -1.560) 5.894 10.533 ( 30.019 0.000 -0.272) 30.020 11.057 ( -0.635 0.000 1.560) 1.685 11.234 ( -5.054 0.000 -0.460) 5.074 12.039 ( -16.971 0.000 0.638) 16.983 12.151 ( 2.408 0.000 -0.656) 2.496 13.654 ( -5.092 0.000 -1.666) 5.358 14.071 ( 4.275 0.000 2.634) 5.021 14.448 ( -1.635 0.000 0.284) 1.659 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 1.903 0.000 4.380) 4.776 1.987 ( 1.816 0.000 -0.020) 1.816 2.008 ( 3.560 0.000 0.030) 3.560 2.155 ( 0.236 0.000 0.439) 0.498 2.184 ( -0.374 0.000 0.425) 0.567 2.222 ( -3.025 0.000 -0.343) 3.045 2.327 ( 0.673 0.000 -0.774) 1.025 2.511 ( 1.169 0.000 -8.884) 8.961 3.038 ( 1.193 0.000 7.492) 7.587 4.015 ( 4.614 0.000 -8.285) 9.483 4.342 ( 4.912 0.000 4.347) 6.559 4.476 ( 3.545 0.000 -0.960) 3.672 6.471 ( -7.383 0.000 -2.463) 7.783 8.242 ( 4.055 0.000 0.526) 4.089 8.697 ( -5.023 0.000 -3.409) 6.071 10.026 ( -3.128 0.000 -0.613) 3.187 11.056 ( 0.187 0.000 3.496) 3.501 11.057 ( 21.356 0.000 -0.190) 21.357 11.180 ( -1.107 0.000 -2.332) 2.581 11.688 ( -16.822 0.000 0.860) 16.844 12.188 ( 1.036 0.000 -0.871) 1.353 13.601 ( -0.958 0.000 -0.813) 1.256 14.105 ( 0.146 0.000 -1.070) 1.080 14.432 ( -0.206 0.000 5.098) 5.102 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 8.385 8.385 8.961) 14.863 0.570 ( 4.662 4.662 12.594) 14.215 1.227 ( 23.896 23.896 2.129) 33.861 1.744 ( 6.684 6.684 -6.215) 11.313 1.822 ( 9.206 9.206 -0.617) 13.034 2.062 ( 2.419 2.419 2.071) 3.999 2.158 ( 3.941 3.941 -1.864) 5.877 2.480 ( -3.403 -3.403 -0.032) 4.813 2.575 ( 0.980 0.980 0.885) 1.644 2.704 ( 9.212 9.212 0.373) 13.033 3.471 ( 1.817 1.817 1.960) 3.232 4.902 ( -10.655 -10.655 1.231) 15.119 6.667 ( 2.249 2.249 1.569) 3.547 8.070 ( -6.281 -6.281 -0.671) 8.908 8.410 ( 7.997 7.997 1.189) 11.372 9.095 ( 40.453 40.453 -48.223) 74.822 9.247 ( -2.590 -2.590 0.762) 3.740 11.510 ( -7.238 -7.238 0.496) 10.248 11.863 ( -5.415 -5.415 -0.911) 7.712 12.184 ( 0.678 0.678 29.218) 29.233 12.769 ( -5.706 -5.706 0.099) 8.070 13.051 ( 13.151 13.151 -3.592) 18.941 14.647 ( 2.662 2.662 -19.040) 19.409 14.705 ( -8.969 -8.969 -1.304) 12.751 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 12.743 4.818 5.272) 14.607 0.890 ( 20.507 -6.292 5.099) 22.048 1.677 ( 20.582 16.594 -2.235) 26.533 1.846 ( 4.944 10.574 -4.618) 12.553 2.082 ( 11.860 2.523 1.883) 12.271 2.122 ( 4.565 4.906 1.796) 6.938 2.249 ( 6.511 2.722 -3.803) 8.017 2.432 ( -0.873 -2.325 1.442) 2.872 2.615 ( 2.907 7.465 0.460) 8.024 2.944 ( 14.132 8.613 0.549) 16.559 3.563 ( 8.258 1.235 -0.692) 8.378 4.616 ( -17.618 -5.100 1.989) 18.449 6.857 ( 15.374 -11.710 1.525) 19.386 7.881 ( -12.932 -3.397 1.199) 13.424 8.663 ( 17.584 -4.865 0.961) 18.270 9.187 ( -3.177 -6.219 1.084) 7.067 9.730 ( 24.578 14.801 -26.597) 39.122 11.347 ( -9.388 -9.268 -0.009) 13.192 11.775 ( -3.557 -14.982 -1.051) 15.435 12.056 ( -12.564 -1.497 26.380) 29.257 12.639 ( -7.777 -9.148 0.560) 12.020 13.394 ( 20.318 18.084 2.293) 27.297 14.445 ( -15.513 -7.433 -0.351) 17.206 14.719 ( 3.058 17.042 -22.594) 28.465 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 15.928 3.050 2.350) 16.387 1.283 ( 18.710 -6.346 2.120) 19.871 1.942 ( 4.886 10.327 -3.133) 11.847 1.990 ( 10.904 7.706 -3.907) 13.912 2.169 ( 2.082 6.529 0.666) 6.885 2.260 ( 5.864 3.259 2.541) 7.174 2.360 ( 2.194 -0.750 -1.528) 2.777 2.490 ( 4.419 4.708 -3.457) 7.324 2.719 ( 9.596 4.333 5.542) 11.898 3.242 ( 16.603 8.183 -1.205) 18.549 3.794 ( 14.589 0.340 -1.726) 14.695 4.271 ( -15.779 -1.098 2.587) 16.028 7.207 ( 19.216 -18.470 1.035) 26.673 7.571 ( -18.364 0.435 2.282) 18.510 9.008 ( 7.257 -17.048 -0.112) 18.529 9.190 ( 12.871 -9.998 1.495) 16.367 10.084 ( 11.630 5.989 -12.632) 18.185 11.155 ( -9.429 -9.543 -1.035) 13.455 11.702 ( -8.042 -12.364 5.341) 15.687 11.779 ( -10.064 -10.533 8.197) 16.716 12.456 ( -10.984 -11.264 0.849) 15.756 13.784 ( 18.202 18.806 5.071) 26.659 14.133 ( -15.075 -3.643 0.147) 15.510 14.762 ( 1.076 22.076 -15.382) 26.928 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 14.214 1.361 2.244) 14.455 1.605 ( 14.118 -3.339 0.473) 14.515 2.030 ( 4.159 10.414 -1.910) 11.375 2.135 ( 4.880 4.574 -1.155) 6.787 2.193 ( 0.550 4.159 -0.863) 4.283 2.309 ( 0.433 1.691 1.859) 2.550 2.439 ( 4.709 1.983 -3.198) 6.028 2.493 ( -2.587 10.436 -3.233) 11.228 2.919 ( 7.479 -0.583 7.239) 10.425 3.586 ( 17.635 6.241 -4.078) 19.146 4.074 ( 2.094 0.047 1.863) 2.803 4.097 ( 10.620 0.462 -0.412) 10.638 7.184 ( -20.487 4.171 1.235) 20.943 7.573 ( 17.562 -21.446 0.609) 27.726 8.926 ( -8.892 -15.115 0.327) 17.540 9.663 ( 27.824 -22.971 0.045) 36.081 10.175 ( -2.181 -1.253 -4.717) 5.346 11.015 ( -4.304 -8.980 -0.776) 9.989 11.443 ( -12.338 2.162 4.907) 13.453 11.728 ( -0.434 -30.443 -0.928) 30.461 12.209 ( -14.266 -12.805 0.929) 19.192 13.847 ( -10.161 1.724 -1.097) 10.364 14.121 ( 12.437 18.123 6.406) 22.894 14.761 ( -1.024 23.936 -8.023) 25.266 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 8.194 -0.079 3.280) 8.827 1.833 ( 9.177 -1.490 -0.540) 9.313 2.101 ( 2.933 11.452 -0.758) 11.846 2.185 ( 0.175 4.975 1.251) 5.133 2.211 ( 1.730 3.059 -1.433) 3.796 2.322 ( 1.000 1.552 0.580) 1.935 2.411 ( -4.518 8.041 -1.397) 9.329 2.520 ( 2.890 5.673 -6.593) 9.165 2.995 ( 1.784 -1.093 7.397) 7.688 3.886 ( 12.210 4.452 -6.482) 14.524 4.177 ( 9.370 -0.408 3.927) 10.168 4.342 ( 10.239 0.344 -1.050) 10.298 6.806 ( -17.093 7.211 -0.827) 18.570 7.875 ( 12.808 -21.105 0.337) 24.690 8.726 ( -10.380 -13.992 -1.444) 17.482 10.047 ( -8.917 -8.414 -1.620) 12.367 10.200 ( 26.077 -30.559 -0.247) 40.173 10.976 ( -0.448 -8.503 1.367) 8.624 11.265 ( -6.141 1.089 0.218) 6.240 11.724 ( -0.198 -35.661 -1.063) 35.678 11.908 ( -15.936 -12.892 0.882) 20.517 13.698 ( -4.850 3.507 -0.835) 6.043 14.310 ( 6.587 20.720 4.985) 22.306 14.733 ( -1.445 24.946 -2.844) 25.149 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 2.025 -0.519 3.927) 4.449 1.959 ( 3.454 -1.527 -1.093) 3.932 2.140 ( 1.003 13.352 0.383) 13.395 2.182 ( -0.178 2.928 0.490) 2.974 2.242 ( 1.527 4.707 -0.797) 5.013 2.326 ( -3.201 8.372 -0.206) 8.965 2.341 ( 0.377 1.803 -0.149) 1.848 2.562 ( 1.269 5.281 -7.681) 9.407 3.025 ( 1.143 -1.203 6.857) 7.055 4.051 ( 4.425 3.599 -6.986) 9.018 4.334 ( 4.808 -0.843 3.889) 6.241 4.479 ( 3.601 0.416 -0.729) 3.697 6.561 ( -6.908 9.018 -2.433) 11.618 8.054 ( 4.978 -18.702 0.200) 19.354 8.569 ( -4.600 -12.643 -3.112) 13.809 9.900 ( -4.586 -13.556 -0.706) 14.328 10.629 ( 15.049 -37.900 -0.777) 40.786 10.976 ( 0.104 -8.642 3.084) 9.176 11.178 ( -3.136 -1.979 -0.419) 3.731 11.625 ( -9.701 -8.425 0.234) 12.851 11.726 ( -0.323 -38.280 -0.930) 38.293 13.645 ( -1.083 4.490 -0.574) 4.654 14.386 ( 1.596 22.841 3.066) 23.101 14.714 ( -0.438 25.097 0.488) 25.105 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 10.389 10.389 3.109) 15.018 0.934 ( 11.122 11.122 5.073) 16.527 1.967 ( 11.852 11.852 -2.903) 17.010 2.050 ( 7.478 7.478 -6.293) 12.306 2.173 ( 7.335 7.335 2.731) 10.727 2.251 ( 8.025 8.025 2.050) 11.532 2.319 ( 4.599 4.599 -2.553) 6.987 2.397 ( -0.318 -0.318 2.805) 2.841 2.771 ( 7.364 7.364 -2.761) 10.774 3.174 ( 13.951 13.951 0.671) 19.742 3.629 ( 6.368 6.368 -0.984) 9.059 4.460 ( -10.658 -10.658 2.644) 15.303 6.717 ( -1.159 -1.159 2.161) 2.712 7.758 ( -9.014 -9.014 0.107) 12.749 8.627 ( 2.233 2.233 2.782) 4.208 9.026 ( -9.236 -9.236 0.721) 13.082 10.022 ( 13.186 13.186 -17.235) 25.393 11.130 ( -11.891 -11.891 0.748) 16.833 11.490 ( -13.656 -13.656 -2.137) 19.430 11.955 ( -9.074 -9.074 19.565) 23.398 12.430 ( -11.769 -11.769 0.866) 16.667 13.797 ( 21.736 21.736 6.229) 31.364 14.253 ( -11.327 -11.327 -0.152) 16.019 15.025 ( 12.449 12.449 -20.445) 26.980 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 13.286 7.390 2.003) 15.334 1.245 ( 18.370 3.552 2.937) 18.939 2.129 ( 5.360 6.205 -3.322) 8.847 2.149 ( 4.140 8.472 -3.729) 10.140 2.318 ( 4.345 6.007 0.306) 7.420 2.343 ( 0.156 3.818 3.250) 5.016 2.364 ( 5.600 5.999 0.357) 8.214 2.568 ( 12.994 2.743 -1.349) 13.348 2.868 ( 2.680 9.555 -1.775) 10.082 3.461 ( 15.104 13.318 -0.405) 20.141 3.830 ( 13.656 4.158 -1.193) 14.324 4.230 ( -11.440 -3.304 3.093) 12.303 6.799 ( 8.449 -20.742 1.431) 22.443 7.545 ( -12.501 -4.097 1.204) 13.210 8.684 ( -1.973 -12.648 0.184) 12.802 8.916 ( 3.269 -17.274 1.560) 17.650 10.193 ( 2.997 3.903 -9.382) 10.594 10.905 ( -10.412 -15.234 -0.133) 18.453 11.254 ( -10.113 -23.279 -1.415) 25.420 11.718 ( -14.151 -4.803 10.889) 18.490 12.180 ( -13.953 -16.403 1.092) 21.562 14.027 ( -9.851 -4.664 -0.285) 10.903 14.213 ( 18.960 21.741 7.032) 29.692 15.194 ( 5.289 19.527 -13.869) 24.528 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 11.756 4.054 2.282) 12.643 1.592 ( 16.121 2.738 0.764) 16.370 2.208 ( 3.078 7.533 -2.049) 8.391 2.219 ( 2.827 2.757 -3.297) 5.144 2.345 ( 0.908 3.429 1.985) 4.065 2.374 ( 2.954 11.066 1.312) 11.528 2.486 ( 4.758 4.358 -0.805) 6.502 2.727 ( 1.938 10.751 -4.983) 12.008 2.925 ( 3.852 2.381 3.864) 5.953 3.758 ( 14.791 10.781 -2.624) 18.490 4.073 ( 0.696 -0.249 2.416) 2.526 4.127 ( 11.969 3.166 -0.060) 12.380 7.015 ( 13.057 -33.520 0.410) 35.975 7.277 ( -14.560 3.994 1.264) 15.150 8.537 ( -9.676 -22.429 -1.103) 24.452 9.147 ( 16.271 -27.308 0.752) 31.796 10.098 ( -12.537 -7.338 -3.967) 15.058 10.757 ( -4.444 -17.450 -0.713) 18.022 11.097 ( -6.236 -30.355 -0.567) 30.994 11.445 ( -12.915 -3.469 4.537) 14.121 11.884 ( -16.096 -19.879 1.039) 25.600 13.867 ( -5.912 1.435 -0.475) 6.102 14.542 ( 14.053 22.642 6.596) 27.453 15.251 ( 0.978 23.362 -8.235) 24.790 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 6.548 1.256 2.882) 7.263 1.851 ( 10.068 3.759 -0.797) 10.776 2.236 ( 0.529 3.952 -0.806) 4.068 2.284 ( 3.315 5.081 -2.263) 6.475 2.368 ( 1.311 3.589 1.054) 3.964 2.442 ( 3.184 13.810 -0.300) 14.175 2.533 ( 0.233 7.697 -0.789) 7.740 2.717 ( -0.966 12.215 -4.269) 12.976 2.977 ( 1.478 0.043 5.014) 5.227 4.006 ( 9.962 7.173 -3.552) 12.779 4.165 ( 8.754 -0.515 2.668) 9.166 4.366 ( 10.041 2.579 -0.398) 10.375 6.997 ( -12.874 11.536 -0.500) 17.293 7.296 ( 14.850 -36.536 -0.160) 39.439 8.355 ( -8.326 -22.919 -1.692) 24.443 9.478 ( 16.304 -40.087 -0.170) 43.276 9.768 ( -18.949 -20.556 -1.684) 28.008 10.708 ( -1.177 -19.433 0.676) 19.480 10.998 ( -4.031 -34.423 -0.402) 34.661 11.232 ( -8.871 -4.924 1.351) 10.236 11.574 ( -14.559 -21.109 0.790) 25.655 13.795 ( -1.774 6.694 -0.528) 6.945 14.757 ( 7.883 23.076 5.945) 25.100 15.251 ( -0.514 25.263 -4.718) 25.705 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 1.692 -0.081 2.970) 3.419 1.982 ( 3.368 4.126 -1.608) 5.564 2.242 ( 0.150 3.675 -0.199) 3.684 2.334 ( 1.477 3.940 -1.793) 4.574 2.394 ( 1.210 5.047 0.204) 5.194 2.466 ( -0.632 11.990 -1.731) 12.131 2.526 ( -0.200 15.795 1.359) 15.854 2.712 ( 0.181 9.534 -4.336) 10.476 3.001 ( 0.914 -0.582 4.939) 5.056 4.144 ( 3.849 5.054 -2.930) 6.996 4.315 ( 4.644 -0.465 1.633) 4.944 4.501 ( 3.506 2.058 -0.219) 4.072 6.810 ( -5.353 15.860 -2.196) 16.883 7.544 ( 8.252 -32.124 -0.511) 33.171 8.236 ( -3.308 -20.392 -2.212) 20.776 9.454 ( -10.220 -32.705 -0.696) 34.272 9.731 ( 7.782 -50.746 -0.560) 51.342 10.698 ( -0.100 -20.205 2.043) 20.308 10.940 ( -1.699 -36.796 -0.733) 36.843 11.096 ( -4.465 -6.634 0.688) 8.026 11.366 ( -5.616 -19.181 0.294) 19.988 13.780 ( -0.150 9.311 -0.452) 9.323 14.855 ( 2.402 23.559 5.294) 24.266 15.242 ( -0.299 25.998 -2.908) 26.162 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 9.530 9.530 1.974) 13.622 1.420 ( 13.454 13.454 2.575) 19.200 2.214 ( 3.400 3.400 -3.642) 6.032 2.287 ( 5.065 5.065 -3.170) 7.833 2.361 ( 1.166 1.166 1.335) 2.121 2.391 ( 3.928 3.928 -0.401) 5.570 2.571 ( 4.861 4.861 3.642) 7.780 2.675 ( 12.556 12.556 -0.223) 17.758 3.008 ( 3.627 3.627 -5.579) 7.579 3.731 ( 13.693 13.693 0.706) 19.378 3.978 ( 10.400 10.400 -1.531) 14.788 4.146 ( -4.347 -4.347 3.391) 7.021 6.465 ( -12.289 -12.289 1.089) 17.414 7.413 ( -8.027 -8.027 0.500) 11.363 8.520 ( -16.219 -16.219 -0.096) 22.937 8.600 ( -2.925 -2.925 1.367) 4.357 10.189 ( -5.866 -5.866 -6.308) 10.421 10.583 ( -17.061 -17.061 -0.293) 24.129 10.853 ( -16.999 -16.999 -0.167) 24.041 11.559 ( -11.088 -11.088 7.001) 17.173 11.829 ( -19.246 -19.246 0.827) 27.230 13.944 ( -2.879 -2.879 -0.365) 4.087 14.628 ( 19.506 19.506 6.596) 28.363 15.488 ( 10.564 10.564 -10.188) 18.083 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 8.145 5.557 2.163) 10.095 1.719 ( 15.621 9.964 1.182) 18.566 2.273 ( 2.573 3.003 -3.230) 5.106 2.345 ( 1.667 6.171 -1.191) 6.503 2.397 ( 2.465 2.690 0.821) 3.740 2.482 ( 4.871 2.333 -2.091) 5.792 2.648 ( 4.585 6.958 3.899) 9.200 2.918 ( 9.355 11.946 -0.951) 15.203 3.023 ( -0.750 5.546 -3.515) 6.609 3.979 ( 10.704 10.773 -0.304) 15.190 4.059 ( 0.491 -0.957 2.746) 2.949 4.240 ( 12.177 8.374 -0.801) 14.800 6.352 ( 1.462 -31.431 0.262) 31.466 7.283 ( -4.750 -4.212 0.664) 6.383 8.148 ( -17.908 -16.309 -1.038) 24.244 8.670 ( 5.524 -19.383 0.680) 20.166 9.881 ( -25.817 -14.385 -3.241) 29.731 10.317 ( -8.950 -27.790 -1.094) 29.216 10.595 ( -10.032 -20.669 0.710) 22.986 11.312 ( -13.389 -9.927 3.866) 17.110 11.442 ( -19.732 -25.019 0.720) 31.872 13.925 ( 0.781 4.587 -0.597) 4.691 14.957 ( 13.951 19.103 5.853) 24.369 15.625 ( 4.084 14.717 -6.850) 16.739 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 4.256 2.514 2.235) 5.425 1.982 ( 10.491 9.406 -0.409) 14.097 2.307 ( 0.904 3.546 -1.869) 4.109 2.373 ( 1.254 3.784 0.599) 4.031 2.457 ( 3.489 5.197 -0.886) 6.322 2.565 ( 3.265 2.990 -2.236) 4.960 2.748 ( 5.167 7.796 2.707) 9.737 2.957 ( -2.078 10.454 -2.615) 10.974 3.063 ( 2.570 11.861 0.987) 12.176 4.084 ( 4.997 -0.704 1.854) 5.376 4.218 ( 10.197 6.669 -0.952) 12.221 4.453 ( 8.708 6.279 -0.379) 10.743 6.526 ( 15.615 -38.916 -0.452) 41.934 7.212 ( -3.378 8.181 -0.040) 8.851 7.879 ( -8.371 -24.070 -1.405) 25.523 8.753 ( 2.122 -30.914 -0.204) 30.988 9.272 ( -33.890 -28.050 -1.489) 44.018 10.201 ( -3.299 -32.013 -0.356) 32.185 10.433 ( -6.970 -24.504 0.356) 25.478 11.060 ( -12.074 -19.774 1.317) 23.206 11.097 ( -13.949 -20.191 1.499) 24.587 13.960 ( 2.296 9.822 -0.763) 10.116 15.171 ( 7.951 18.728 5.262) 21.015 15.670 ( 1.008 17.235 -4.652) 17.881 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 1.102 1.269 2.082) 2.676 2.117 ( 3.407 9.332 -1.365) 10.027 2.315 ( 0.063 3.658 -0.815) 3.748 2.391 ( 0.555 2.512 0.899) 2.725 2.514 ( 1.791 6.272 -1.923) 6.800 2.603 ( 0.719 4.272 -1.423) 4.560 2.825 ( 2.040 8.881 0.820) 9.150 2.927 ( -0.649 10.241 -0.532) 10.275 3.085 ( 0.268 13.870 1.420) 13.945 4.178 ( 3.224 -1.992 1.921) 4.249 4.373 ( 4.663 6.443 -1.923) 8.183 4.566 ( 2.815 4.631 0.065) 5.420 6.869 ( 14.424 -34.227 -1.119) 37.159 7.146 ( -2.482 16.631 -1.599) 16.891 7.817 ( 0.160 -20.949 -0.707) 20.962 8.681 ( -20.295 -42.782 -0.374) 47.353 8.756 ( -1.681 -46.061 -0.841) 46.099 10.178 ( 0.292 -32.735 0.729) 32.744 10.323 ( -3.744 -27.922 -0.491) 28.177 10.881 ( -4.716 -30.311 0.522) 30.680 10.917 ( -4.954 -11.551 1.727) 12.686 13.996 ( 1.125 12.280 -0.818) 12.358 15.272 ( 2.512 18.587 4.885) 19.382 15.679 ( 0.117 18.337 -3.557) 18.680 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 4.823 4.823 1.915) 7.085 1.959 ( 13.568 13.568 1.058) 19.217 2.332 ( 2.673 2.673 -2.233) 4.390 2.431 ( 2.194 2.194 0.797) 3.203 2.453 ( 3.306 3.306 -1.487) 4.907 2.537 ( 3.731 3.731 -1.690) 5.540 2.753 ( 5.420 5.420 3.526) 8.438 3.093 ( 1.894 1.894 -4.159) 4.947 3.183 ( 13.038 13.038 -0.164) 18.439 4.027 ( -0.807 -0.807 2.336) 2.600 4.174 ( 8.110 8.110 0.318) 11.473 4.429 ( 10.023 10.023 -1.184) 14.224 5.900 ( -12.231 -12.231 0.219) 17.298 7.177 ( -3.516 -3.516 -0.210) 4.976 7.823 ( -18.328 -18.328 -0.498) 25.925 8.457 ( -3.751 -3.751 0.741) 5.356 9.532 ( -26.605 -26.605 -3.213) 37.762 9.728 ( -25.378 -25.378 -0.062) 35.890 10.255 ( -15.055 -15.055 0.664) 21.301 10.917 ( -27.129 -27.129 0.120) 38.367 11.085 ( -13.071 -13.071 3.447) 18.803 14.038 ( 6.529 6.529 -0.944) 9.282 15.276 ( 13.351 13.351 4.966) 19.524 15.835 ( 7.244 7.244 -5.249) 11.511 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 2.763 3.204 1.694) 4.557 2.197 ( 9.544 11.517 0.240) 14.959 2.371 ( 1.253 2.714 -1.048) 3.168 2.440 ( -0.333 3.370 1.345) 3.643 2.538 ( 4.851 1.981 -1.184) 5.372 2.609 ( 3.031 2.564 -1.481) 4.238 2.870 ( 6.006 6.462 2.526) 9.176 3.108 ( -0.037 6.835 -2.476) 7.269 3.381 ( 6.660 16.810 -0.156) 18.082 4.045 ( 2.990 -2.296 1.343) 4.003 4.332 ( 8.980 4.110 -0.365) 9.882 4.599 ( 6.596 7.951 -0.667) 10.353 5.917 ( 13.288 -19.787 -0.089) 23.835 7.231 ( 9.826 -5.753 -0.592) 11.401 7.478 ( -15.164 -16.722 -0.396) 22.577 8.374 ( -8.249 -7.094 0.558) 10.894 8.757 ( -45.737 -23.242 -1.540) 51.326 9.472 ( -5.940 -41.937 -0.422) 42.357 9.986 ( -12.466 -21.911 0.086) 25.210 10.437 ( -19.906 -35.403 0.126) 40.616 10.834 ( -11.838 -13.860 2.959) 18.466 14.160 ( 5.490 10.120 -1.315) 11.588 15.479 ( 7.554 12.773 4.300) 15.450 15.929 ( 2.814 9.567 -4.042) 10.761 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 0.855 3.001 1.563) 3.490 2.317 ( 3.045 9.566 -0.289) 10.043 2.380 ( -0.213 2.941 -0.387) 2.974 2.434 ( -0.132 1.773 2.065) 2.725 2.618 ( 2.788 3.209 -1.690) 4.575 2.644 ( 0.470 1.688 -1.101) 2.069 2.958 ( 2.393 6.871 1.366) 7.403 3.106 ( -0.020 9.991 -0.727) 10.017 3.452 ( 1.306 19.294 -0.145) 19.339 4.115 ( 2.684 -3.750 0.720) 4.668 4.503 ( 6.397 6.011 -0.953) 8.830 4.673 ( 1.147 5.885 -0.090) 5.997 6.317 ( 21.156 -19.235 -1.095) 28.614 7.256 ( -5.705 -11.846 -0.462) 13.156 7.562 ( 20.769 -3.748 -0.154) 21.105 7.922 ( -32.601 -32.511 -0.128) 46.041 8.077 ( -20.504 -16.163 -0.614) 26.116 9.430 ( 0.358 -43.333 -0.218) 43.335 9.788 ( -6.546 -27.476 -0.435) 28.248 10.191 ( -5.475 -39.728 0.746) 40.111 10.657 ( -5.286 -14.528 2.578) 15.673 14.237 ( 2.106 11.733 -1.545) 12.020 15.576 ( 2.399 12.468 3.946) 13.296 15.961 ( 0.675 10.728 -3.410) 11.277 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 2.795 2.795 1.481) 4.221 2.369 ( 4.834 4.834 0.970) 6.905 2.410 ( 1.386 1.386 0.183) 1.969 2.485 ( -0.234 -0.234 1.328) 1.369 2.574 ( 4.326 4.326 -0.035) 6.117 2.669 ( 2.775 2.775 -1.612) 4.243 3.008 ( 6.940 6.940 2.192) 10.056 3.237 ( 5.859 5.859 -2.154) 8.561 3.661 ( 10.815 10.815 -0.780) 15.315 4.017 ( 0.000 0.000 0.148) 0.148 4.426 ( 7.616 7.616 -0.859) 10.805 4.734 ( 5.129 5.129 -0.404) 7.264 5.817 ( 8.838 8.838 0.255) 12.501 7.131 ( -7.360 -7.360 0.152) 10.410 7.225 ( -2.145 -2.145 -1.119) 3.233 8.279 ( -29.458 -29.458 -2.214) 41.719 8.355 ( -5.844 -5.844 1.586) 8.415 8.701 ( -26.252 -26.252 0.407) 37.128 9.571 ( -20.045 -20.045 -0.046) 28.348 9.758 ( -31.021 -31.021 -0.059) 43.871 10.566 ( -12.739 -12.739 3.152) 18.290 14.335 ( 7.379 7.379 -1.907) 10.608 15.673 ( 7.135 7.135 3.530) 10.690 16.061 ( 4.341 4.341 -3.453) 7.044 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 1.125 3.389 1.474) 3.863 2.410 ( 0.689 1.010 1.660) 2.062 2.431 ( 0.791 0.879 1.071) 1.595 2.457 ( -1.625 -0.048 2.161) 2.704 2.660 ( 2.710 3.787 -0.659) 4.703 2.706 ( 0.936 2.807 -1.780) 3.453 3.110 ( 2.872 8.030 1.807) 8.718 3.317 ( 2.114 10.796 -1.568) 11.112 3.783 ( 2.289 13.972 -1.100) 14.201 4.048 ( 2.037 -2.742 -0.835) 3.517 4.620 ( 9.237 6.783 -0.777) 11.487 4.777 ( -0.852 4.278 -0.218) 4.368 6.189 ( 24.258 6.518 -0.796) 25.131 6.964 ( -5.206 -13.678 1.143) 14.680 7.422 ( 5.018 -4.742 -2.127) 7.224 7.462 ( -28.061 -13.086 -0.820) 30.974 8.149 ( -16.331 12.321 1.925) 20.548 8.516 ( -0.949 -48.573 -0.901) 48.591 9.253 ( -10.237 -26.192 0.271) 28.122 9.363 ( -8.343 -43.416 0.870) 44.219 10.375 ( -5.651 -13.400 2.983) 14.846 14.436 ( 2.677 8.206 -2.276) 8.927 15.764 ( 2.259 6.900 3.120) 7.902 16.113 ( 1.191 5.183 -3.118) 6.165 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 1.481 1.481 1.588) 2.628 2.407 ( -0.321 -0.321 3.237) 3.268 2.421 ( -1.457 -1.457 2.974) 3.618 2.451 ( 0.182 0.182 1.499) 1.521 2.730 ( 2.192 2.192 -1.424) 3.412 2.742 ( 0.955 0.955 -1.561) 2.064 3.232 ( 3.527 3.527 2.504) 5.582 3.481 ( 4.773 4.773 -2.270) 7.122 3.973 ( 4.421 4.421 -1.859) 6.523 4.017 ( -0.023 -0.023 -1.765) 1.765 4.760 ( 6.110 6.110 -0.548) 8.658 4.824 ( 0.045 0.045 -0.262) 0.269 6.541 ( 26.538 26.538 -1.220) 37.550 6.775 ( -4.935 -4.935 1.776) 7.201 7.230 ( -16.156 -16.156 -1.481) 22.896 7.564 ( 13.311 13.311 -3.308) 19.113 7.672 ( -27.544 -27.544 -1.385) 38.978 8.320 ( 0.032 0.032 3.400) 3.400 8.620 ( -24.327 -24.327 1.503) 34.437 8.844 ( -12.847 -12.847 1.466) 18.227 10.175 ( -5.944 -5.944 2.912) 8.897 14.546 ( 2.923 2.923 -2.717) 4.947 15.851 ( 2.177 2.177 2.661) 4.069 16.176 ( 1.493 1.493 -2.931) 3.612 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 0.000 6.967) 6.967 0.595 ( 0.000 0.000 6.967) 6.967 1.078 ( -0.000 0.000 13.164) 13.164 1.485 ( 0.000 0.000 -3.991) 3.991 1.485 ( 0.000 0.000 -3.991) 3.991 2.044 ( -0.000 0.000 0.591) 0.591 2.044 ( 0.000 0.000 0.591) 0.591 2.518 ( -0.000 0.000 0.102) 0.102 2.518 ( 0.000 0.000 0.102) 0.102 2.617 ( 0.000 0.000 -9.755) 9.755 3.710 ( -0.000 -0.000 3.250) 3.250 5.158 ( 0.000 0.000 -0.008) 0.008 6.632 ( 0.000 0.000 0.523) 0.523 6.632 ( 0.000 -0.000 0.523) 0.523 8.181 ( -0.000 0.000 -0.619) 0.619 8.181 ( 0.000 0.000 -0.619) 0.619 9.296 ( 0.000 0.000 0.317) 0.317 11.658 ( -0.000 -0.000 -0.126) 0.126 11.969 ( 0.000 0.000 0.437) 0.437 11.969 ( 0.000 0.000 0.437) 0.437 12.873 ( -0.000 -0.000 -0.241) 0.241 12.873 ( 0.000 0.000 -0.241) 0.241 14.802 ( -0.000 -0.000 0.972) 0.972 14.899 ( 0.000 0.000 -0.541) 0.541 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 15.969 0.000 5.040) 16.746 0.804 ( 8.625 0.000 12.028) 14.801 0.987 ( 5.478 0.000 -1.354) 5.643 1.531 ( 4.447 0.000 -3.673) 5.768 1.699 ( 16.722 0.000 -0.921) 16.748 2.053 ( 0.931 0.000 0.580) 1.096 2.173 ( 9.884 0.000 5.360) 11.244 2.469 ( -8.406 0.000 -8.351) 11.849 2.507 ( -1.036 0.000 0.080) 1.039 2.629 ( 10.391 0.000 0.111) 10.392 3.552 ( -6.581 0.000 2.748) 7.132 5.024 ( -12.885 0.000 0.398) 12.891 6.742 ( 10.874 0.000 0.521) 10.886 7.738 ( 79.815 0.000 -13.506) 80.950 8.137 ( -5.015 0.000 0.202) 5.019 8.322 ( 14.090 0.000 -0.608) 14.103 9.290 ( -0.543 0.000 0.446) 0.703 11.593 ( -6.170 0.000 -0.145) 6.172 11.975 ( 0.610 0.000 0.371) 0.714 12.294 ( 29.435 0.000 3.310) 29.621 12.841 ( -3.252 0.000 -0.181) 3.257 12.862 ( -1.681 0.000 -1.188) 2.058 14.514 ( -23.773 0.000 -1.219) 23.805 14.791 ( -10.620 0.000 -0.383) 10.627 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 5.636 0.000 5.784) 8.076 1.120 ( 17.287 0.000 2.941) 17.535 1.371 ( 22.537 0.000 -3.588) 22.821 1.643 ( 6.509 0.000 -2.872) 7.114 2.051 ( 17.681 0.000 -1.440) 17.740 2.078 ( 1.489 0.000 0.550) 1.588 2.255 ( 0.036 0.000 3.957) 3.957 2.477 ( -2.017 0.000 0.016) 2.017 2.521 ( 11.806 0.000 -1.433) 11.893 2.871 ( 13.047 0.000 0.087) 13.047 3.544 ( 5.543 0.000 -0.196) 5.547 4.697 ( -19.330 0.000 0.930) 19.352 7.035 ( 18.356 0.000 0.510) 18.363 7.959 ( -13.410 0.000 1.531) 13.497 8.712 ( 25.097 0.000 -0.567) 25.104 9.033 ( 49.699 0.000 -12.265) 51.190 9.280 ( -0.391 0.000 0.525) 0.655 11.430 ( -10.005 0.000 -0.448) 10.015 11.994 ( 1.405 0.000 0.193) 1.419 12.543 ( -17.529 0.000 15.959) 23.706 12.745 ( -6.533 0.000 -0.023) 6.533 13.093 ( 31.791 0.000 -5.546) 32.271 14.155 ( -8.189 0.000 -9.752) 12.734 14.512 ( -16.832 0.000 -0.247) 16.834 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 14.364 0.000 2.155) 14.524 1.431 ( 14.279 0.000 1.584) 14.366 1.755 ( 16.104 0.000 -3.848) 16.558 1.771 ( 6.339 0.000 -1.857) 6.605 2.108 ( 1.550 0.000 0.508) 1.631 2.276 ( 1.904 0.000 1.151) 2.225 2.315 ( 7.981 0.000 -1.623) 8.144 2.429 ( -2.896 0.000 -0.084) 2.897 2.809 ( 16.643 0.000 3.956) 17.107 3.129 ( 14.045 0.000 -1.307) 14.106 3.751 ( 14.397 0.000 -1.322) 14.457 4.326 ( -16.751 0.000 1.315) 16.803 7.425 ( 20.553 0.000 0.479) 20.558 7.617 ( -21.087 0.000 1.657) 21.152 9.242 ( -3.723 0.000 1.197) 3.911 9.272 ( 31.317 0.000 -0.477) 31.320 9.761 ( 25.950 0.000 -6.807) 26.828 11.228 ( -9.787 0.000 -0.676) 9.810 12.025 ( -29.754 0.000 8.962) 31.075 12.030 ( 2.295 0.000 -0.041) 2.295 12.585 ( -9.922 0.000 0.171) 9.923 13.628 ( 19.408 0.000 2.591) 19.580 14.144 ( -4.314 0.000 -3.745) 5.713 14.216 ( -3.506 0.000 -6.834) 7.681 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 15.525 0.000 1.456) 15.593 1.677 ( 10.982 0.000 0.632) 11.000 1.883 ( 5.023 0.000 -0.852) 5.094 2.004 ( 9.779 0.000 -2.968) 10.220 2.136 ( 1.235 0.000 0.454) 1.316 2.302 ( 0.647 0.000 0.131) 0.660 2.365 ( -3.634 0.000 -0.200) 3.640 2.385 ( 0.176 0.000 -1.224) 1.236 3.081 ( 8.697 0.000 4.972) 10.018 3.428 ( 15.813 0.000 -3.344) 16.163 4.052 ( 15.195 0.000 -1.205) 15.242 4.128 ( -1.489 0.000 1.382) 2.032 7.164 ( -24.255 0.000 0.720) 24.266 7.806 ( 17.754 0.000 0.426) 17.760 9.102 ( -10.874 0.000 0.664) 10.895 9.906 ( 32.756 0.000 -0.334) 32.758 10.081 ( 7.147 0.000 -2.901) 7.713 11.090 ( -3.364 0.000 -0.321) 3.379 11.511 ( -20.920 0.000 3.199) 21.163 12.081 ( 2.811 0.000 -0.256) 2.823 12.356 ( -13.502 0.000 0.322) 13.506 13.743 ( -6.297 0.000 -1.203) 6.410 14.071 ( 3.921 0.000 4.687) 6.111 14.334 ( 7.199 0.000 -5.849) 9.275 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 10.174 0.000 2.087) 10.386 1.863 ( 8.096 0.000 0.003) 8.096 1.964 ( 3.215 0.000 -0.061) 3.216 2.150 ( 5.233 0.000 -1.050) 5.337 2.155 ( 0.745 0.000 0.389) 0.840 2.289 ( -4.093 0.000 -0.292) 4.103 2.307 ( 0.030 0.000 -0.019) 0.036 2.360 ( -1.758 0.000 -3.040) 3.512 3.149 ( 0.565 0.000 3.967) 4.007 3.710 ( 12.167 0.000 -3.680) 12.712 4.241 ( 9.722 0.000 1.338) 9.814 4.311 ( 10.741 0.000 -0.890) 10.778 6.714 ( -20.419 0.000 -0.599) 20.428 8.098 ( 11.656 0.000 0.367) 11.662 8.844 ( -13.875 0.000 -0.716) 13.894 10.091 ( -3.850 0.000 -1.056) 3.992 10.528 ( 30.260 0.000 -0.173) 30.261 11.088 ( 1.957 0.000 0.946) 2.174 11.227 ( -8.686 0.000 -0.116) 8.686 12.055 ( -16.912 0.000 0.574) 16.922 12.136 ( 2.235 0.000 -0.583) 2.310 13.621 ( -4.082 0.000 -0.977) 4.197 14.117 ( -0.267 0.000 1.189) 1.219 14.459 ( 5.242 0.000 0.480) 5.264 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 2.461 0.000 2.826) 3.747 1.987 ( 3.793 0.000 -0.011) 3.793 2.009 ( 1.506 0.000 0.017) 1.506 2.165 ( 0.216 0.000 0.358) 0.418 2.210 ( 1.169 0.000 1.914) 2.243 2.214 ( -2.902 0.000 -0.300) 2.917 2.309 ( 0.306 0.000 -0.632) 0.702 2.343 ( -0.126 0.000 -5.640) 5.641 3.162 ( 0.732 0.000 3.213) 3.296 3.878 ( 4.533 0.000 -3.569) 5.770 4.395 ( 4.465 0.000 0.894) 4.553 4.456 ( 3.807 0.000 -0.624) 3.857 6.422 ( -8.198 0.000 -1.467) 8.328 8.252 ( 4.018 0.000 0.327) 4.032 8.632 ( -6.233 0.000 -1.882) 6.511 10.013 ( -2.676 0.000 -0.401) 2.706 11.053 ( 21.142 0.000 -0.124) 21.142 11.124 ( 0.955 0.000 1.756) 1.999 11.133 ( -1.727 0.000 -1.178) 2.090 11.707 ( -16.481 0.000 0.584) 16.491 12.170 ( 0.961 0.000 -0.585) 1.125 13.584 ( -0.430 0.000 -0.505) 0.663 14.089 ( -1.442 0.000 -0.341) 1.481 14.529 ( 1.828 0.000 2.805) 3.348 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 6.262 6.262 5.623) 10.490 0.822 ( -2.667 -2.667 8.256) 9.077 1.230 ( 20.370 20.370 -1.745) 28.861 1.615 ( 6.277 6.277 -4.223) 9.831 1.806 ( 10.906 10.906 -0.488) 15.432 2.095 ( 2.773 2.773 0.821) 4.006 2.229 ( 3.860 3.860 7.686) 9.427 2.419 ( -0.950 -0.950 -7.193) 7.317 2.536 ( 0.821 0.821 -1.441) 1.850 2.711 ( 9.386 9.386 0.219) 13.275 3.518 ( -1.603 -1.603 1.553) 2.748 4.925 ( -9.987 -9.987 0.616) 14.137 6.700 ( 2.851 2.851 0.993) 4.152 8.056 ( -5.980 -5.980 -0.455) 8.469 8.400 ( 43.333 43.333 -11.046) 62.269 8.446 ( 16.383 16.383 -2.853) 23.343 9.263 ( -2.395 -2.395 0.516) 3.426 11.517 ( -6.945 -6.945 0.092) 9.822 11.847 ( -6.478 -6.478 -0.363) 9.168 12.652 ( 17.716 17.716 14.901) 29.151 12.770 ( -5.284 -5.284 0.045) 7.473 12.922 ( 11.530 11.530 -8.093) 18.204 14.359 ( -11.850 -11.850 -6.242) 17.883 14.693 ( -9.631 -9.631 -0.325) 13.625 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 7.225 1.790 4.229) 8.561 0.992 ( 16.771 -4.433 3.004) 17.605 1.627 ( 18.569 17.568 -1.676) 25.618 1.742 ( 6.744 8.800 -3.478) 11.619 2.077 ( 14.870 2.904 -1.660) 15.242 2.145 ( 2.476 6.082 0.732) 6.608 2.249 ( 0.594 -0.087 1.940) 2.031 2.480 ( 1.057 0.654 3.161) 3.397 2.583 ( 8.057 4.977 -3.145) 9.978 2.952 ( 13.527 8.606 0.175) 16.034 3.551 ( 5.998 1.030 -0.304) 6.093 4.654 ( -16.817 -4.574 1.083) 17.461 6.889 ( 14.937 -10.471 0.976) 18.267 7.904 ( -10.621 -5.568 0.637) 12.009 8.684 ( 16.094 -1.712 0.732) 16.201 9.210 ( -2.106 -6.123 0.785) 6.522 9.294 ( 36.934 21.214 -10.970) 43.983 11.345 ( -10.296 -8.227 -0.148) 13.180 11.755 ( -3.213 -16.999 -0.516) 17.307 12.513 ( -20.795 -5.212 11.781) 24.462 12.657 ( -7.642 -8.538 1.332) 11.536 13.474 ( 31.011 30.341 4.409) 43.609 14.235 ( 1.495 8.716 -16.541) 18.757 14.439 ( -15.441 -7.164 -0.231) 17.023 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 14.345 2.450 1.854) 14.670 1.327 ( 16.454 -5.455 1.358) 17.388 1.874 ( 6.556 9.039 -2.216) 11.384 1.921 ( 11.403 11.348 -1.830) 16.191 2.186 ( 1.705 7.621 0.541) 7.828 2.288 ( 3.739 1.955 0.436) 4.242 2.317 ( 7.026 0.508 -1.731) 7.254 2.459 ( -1.624 2.681 -0.027) 3.135 2.816 ( 14.077 0.641 2.726) 14.353 3.215 ( 13.827 8.768 -0.917) 16.398 3.760 ( 14.401 1.112 -1.045) 14.481 4.320 ( -15.490 -0.755 1.410) 15.573 7.229 ( 18.686 -17.933 0.657) 25.907 7.618 ( -18.424 -0.388 1.408) 18.482 9.006 ( 8.523 -17.633 -0.065) 19.584 9.221 ( 10.795 -8.914 0.978) 14.034 9.857 ( 20.408 8.425 -6.125) 22.912 11.138 ( -9.928 -8.895 -0.516) 13.340 11.714 ( -1.230 -24.864 -0.241) 24.895 12.016 ( -26.951 -2.090 7.231) 27.982 12.474 ( -10.999 -10.542 0.593) 15.247 13.948 ( 13.895 23.225 8.926) 28.498 14.145 ( -9.886 -1.555 1.683) 10.148 14.376 ( 9.887 18.550 -17.119) 27.109 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 14.850 1.458 1.488) 14.995 1.615 ( 12.743 -3.454 0.277) 13.205 1.994 ( 5.586 9.292 -1.086) 10.896 2.091 ( 6.410 5.390 -1.564) 8.520 2.209 ( 0.643 7.661 1.026) 7.756 2.330 ( 0.695 2.902 0.080) 2.985 2.391 ( 1.427 1.850 -0.652) 2.425 2.429 ( -1.776 5.998 -2.191) 6.628 3.055 ( 8.022 -2.660 3.999) 9.350 3.504 ( 15.150 7.607 -2.610) 17.152 4.061 ( 15.139 1.062 -0.861) 15.201 4.133 ( -1.715 0.413 1.370) 2.233 7.209 ( -22.379 4.272 0.763) 22.796 7.586 ( 17.197 -21.597 0.373) 27.610 8.931 ( -9.987 -16.714 0.110) 19.471 9.665 ( 27.295 -21.968 0.087) 35.037 10.082 ( 2.591 -0.640 -2.737) 3.822 11.003 ( -3.028 -8.884 -0.305) 9.391 11.543 ( -19.178 1.567 3.155) 19.498 11.707 ( -0.436 -30.613 -0.802) 30.627 12.227 ( -14.274 -12.378 0.524) 18.901 13.829 ( -10.466 2.859 -0.493) 10.861 14.297 ( 10.654 21.379 9.137) 25.574 14.546 ( 6.946 20.421 -10.461) 23.973 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 9.405 -0.175 2.132) 9.645 1.822 ( 8.377 -2.098 -0.374) 8.644 2.089 ( 4.023 10.202 -0.313) 10.971 2.179 ( 2.537 1.438 -0.817) 3.028 2.215 ( 0.133 7.158 0.838) 7.208 2.333 ( 0.041 2.402 0.436) 2.442 2.380 ( -2.654 5.544 -0.934) 6.217 2.408 ( 0.443 8.232 -3.179) 8.836 3.123 ( 0.831 -2.610 3.458) 4.411 3.775 ( 11.734 6.456 -3.005) 13.726 4.233 ( 9.142 -0.894 1.233) 9.268 4.320 ( 10.688 1.005 -0.655) 10.755 6.789 ( -19.252 7.449 -0.530) 20.650 7.882 ( 12.613 -21.587 0.215) 25.002 8.697 ( -12.416 -14.382 -0.874) 19.020 10.013 ( -7.232 -8.482 -1.067) 11.198 10.195 ( 25.756 -30.422 -0.129) 39.861 11.003 ( 1.819 -8.948 0.807) 9.166 11.271 ( -8.824 2.148 0.253) 9.085 11.704 ( -0.098 -35.679 -0.546) 35.684 11.924 ( -16.210 -12.676 0.444) 20.582 13.682 ( -4.590 4.205 -0.502) 6.245 14.427 ( 2.881 25.878 4.413) 26.409 14.659 ( 4.836 18.807 -3.165) 19.675 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 2.330 -1.229 2.684) 3.761 1.938 ( 3.261 -2.322 -0.624) 4.051 2.146 ( 1.712 12.435 0.138) 12.553 2.194 ( -0.238 2.071 0.607) 2.171 2.218 ( -0.020 3.546 -1.191) 3.740 2.337 ( 0.155 2.959 0.192) 2.969 2.339 ( -1.082 7.473 1.316) 7.665 2.419 ( 0.514 8.675 -4.940) 9.996 3.138 ( 0.738 -2.356 2.897) 3.806 3.937 ( 4.398 5.890 -2.921) 7.910 4.382 ( 4.465 -1.409 0.850) 4.758 4.464 ( 3.784 0.891 -0.460) 3.915 6.512 ( -7.821 9.078 -1.476) 12.073 8.059 ( 4.909 -19.317 0.144) 19.932 8.508 ( -5.527 -12.097 -1.758) 13.415 9.886 ( -4.133 -13.683 -0.449) 14.301 10.612 ( 14.048 -37.435 -0.559) 39.988 11.036 ( 1.046 -9.434 1.772) 9.656 11.170 ( -2.214 -0.685 -0.241) 2.330 11.635 ( -10.431 -8.719 0.480) 13.603 11.704 ( -0.316 -38.284 -0.821) 38.294 13.633 ( -0.910 4.784 -0.358) 4.883 14.445 ( -0.060 28.743 1.680) 28.792 14.727 ( 1.866 18.173 0.486) 18.275 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 8.443 8.443 2.043) 12.114 1.045 ( 9.562 9.562 3.687) 14.016 1.925 ( 8.615 8.615 -3.896) 12.792 1.930 ( 11.780 11.780 -0.603) 16.670 2.172 ( 6.763 6.763 -1.510) 9.683 2.281 ( 7.122 7.122 0.670) 10.094 2.283 ( 4.269 4.269 -0.550) 6.062 2.492 ( 0.582 0.582 4.525) 4.599 2.695 ( 6.356 6.356 -3.525) 9.655 3.187 ( 14.045 14.045 0.394) 19.867 3.609 ( 5.896 5.896 -0.558) 8.357 4.510 ( -10.042 -10.042 1.425) 14.274 6.762 ( -1.309 -1.309 1.386) 2.312 7.759 ( -8.621 -8.621 -0.027) 12.192 8.685 ( 1.962 1.962 1.774) 3.294 9.043 ( -9.489 -9.489 0.553) 13.431 9.725 ( 20.148 20.148 -7.775) 29.536 11.139 ( -12.084 -12.084 0.058) 17.089 11.452 ( -13.490 -13.490 -0.943) 19.101 12.306 ( -16.484 -16.484 9.587) 25.206 12.447 ( -11.523 -11.523 0.491) 16.303 14.032 ( 24.092 24.092 15.798) 37.556 14.250 ( -11.021 -11.021 -0.087) 15.586 14.504 ( 17.358 17.358 -24.353) 34.578 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 12.936 7.067 1.458) 14.813 1.308 ( 15.681 4.095 2.065) 16.338 2.062 ( 5.820 9.106 -2.344) 11.059 2.083 ( 5.059 4.957 -1.564) 7.253 2.313 ( 6.410 1.626 -0.248) 6.617 2.367 ( 2.569 4.276 0.380) 5.003 2.402 ( 4.496 11.754 1.062) 12.630 2.543 ( 5.176 6.449 -0.532) 8.287 2.833 ( 7.995 1.198 -1.034) 8.150 3.455 ( 13.081 14.779 -0.129) 19.737 3.808 ( 13.977 4.379 -0.610) 14.660 4.287 ( -11.370 -2.885 1.618) 11.841 6.828 ( 7.316 -20.640 0.917) 21.918 7.569 ( -11.333 -5.394 0.688) 12.570 8.687 ( -5.459 -11.861 0.119) 13.057 8.949 ( 4.203 -17.872 1.048) 18.390 10.021 ( 8.761 6.749 -4.758) 12.039 10.899 ( -11.441 -14.977 -0.328) 18.850 11.232 ( -9.074 -22.665 -0.482) 24.419 11.919 ( -21.212 -8.247 5.596) 23.437 12.203 ( -13.873 -16.609 0.730) 21.653 14.024 ( -10.580 -5.131 -0.003) 11.759 14.437 ( 17.556 21.289 13.066) 30.531 14.828 ( 13.888 23.924 -17.528) 32.749 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 12.419 4.065 1.562) 13.160 1.608 ( 14.025 3.293 0.482) 14.414 2.160 ( 3.532 2.757 -1.568) 4.747 2.169 ( 4.660 7.775 -1.255) 9.151 2.379 ( 0.080 2.172 1.049) 2.413 2.393 ( 1.903 4.762 0.226) 5.133 2.488 ( 3.973 12.900 1.102) 13.543 2.622 ( 2.048 11.852 -3.854) 12.630 2.989 ( 6.481 -3.428 1.680) 7.521 3.712 ( 13.163 13.016 -1.232) 18.553 4.101 ( 13.646 3.145 0.200) 14.005 4.140 ( -0.973 0.332 0.867) 1.345 7.024 ( 12.231 -33.770 0.302) 35.918 7.302 ( -15.696 3.872 0.746) 16.183 8.513 ( -10.232 -23.300 -0.748) 25.459 9.163 ( 14.969 -27.052 0.515) 30.922 10.019 ( -9.116 -6.592 -2.348) 11.492 10.743 ( -3.841 -17.872 -0.438) 18.286 11.089 ( -5.819 -29.116 -0.107) 29.692 11.532 ( -17.368 -3.935 2.537) 17.988 11.905 ( -16.300 -20.028 0.625) 25.830 13.858 ( -6.118 1.488 -0.266) 6.302 14.733 ( 12.635 21.551 10.015) 26.914 15.025 ( 6.593 25.007 -11.115) 28.149 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 7.038 0.698 2.011) 7.353 1.834 ( 8.831 3.838 -0.534) 9.644 2.210 ( 1.723 2.259 -1.115) 3.052 2.253 ( 3.610 6.867 -0.532) 7.776 2.385 ( 0.588 3.139 0.559) 3.242 2.418 ( 0.928 7.399 -1.282) 7.567 2.543 ( 1.572 15.497 1.213) 15.624 2.638 ( 0.172 12.703 -2.626) 12.973 3.060 ( 1.533 -3.123 2.115) 4.072 3.949 ( 10.435 10.827 -1.421) 15.104 4.204 ( 7.440 -2.079 0.902) 7.778 4.358 ( 10.347 3.063 -0.273) 10.794 6.987 ( -15.093 12.080 -0.285) 19.334 7.292 ( 14.438 -37.116 -0.148) 39.826 8.320 ( -8.890 -22.941 -1.029) 24.624 9.475 ( 15.627 -40.136 -0.081) 43.071 9.733 ( -17.473 -20.472 -1.065) 26.936 10.720 ( 0.471 -20.635 0.308) 20.643 10.993 ( -4.225 -33.256 -0.087) 33.524 11.259 ( -10.615 -3.842 0.836) 11.320 11.590 ( -14.926 -21.284 0.461) 26.000 13.784 ( -1.739 6.686 -0.323) 6.916 14.922 ( 6.542 22.901 8.613) 25.327 15.110 ( 2.829 24.650 -7.885) 26.034 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 1.646 -1.172 2.159) 2.957 1.950 ( 2.982 3.892 -0.983) 5.001 2.230 ( 0.438 2.584 -0.718) 2.718 2.302 ( 1.325 5.929 -0.731) 6.119 2.397 ( 0.444 3.465 0.040) 3.494 2.431 ( 0.291 9.884 -1.071) 9.946 2.557 ( 0.167 17.764 1.217) 17.807 2.640 ( 0.066 12.169 -2.078) 12.345 3.082 ( 0.797 -2.734 2.034) 3.500 4.096 ( 4.038 9.805 -1.219) 10.673 4.336 ( 4.233 -3.308 0.373) 5.385 4.496 ( 3.616 2.571 -0.132) 4.439 6.765 ( -6.421 16.279 -1.364) 17.553 7.534 ( 8.032 -32.928 -0.320) 33.895 8.193 ( -3.585 -19.158 -1.257) 19.531 9.440 ( -9.624 -32.385 -0.406) 33.787 9.718 ( 7.511 -50.909 -0.431) 51.462 10.738 ( 0.876 -21.533 1.158) 21.582 10.927 ( -2.136 -36.340 -0.349) 36.404 11.110 ( -4.448 -5.542 0.421) 7.119 11.372 ( -6.091 -19.037 0.176) 19.989 13.771 ( -0.087 9.203 -0.283) 9.208 14.995 ( 1.439 25.065 6.665) 25.976 15.150 ( 1.217 23.276 -5.201) 23.881 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 9.643 9.643 1.358) 13.705 1.477 ( 12.296 12.296 1.879) 17.490 2.149 ( 3.108 3.108 -1.825) 4.760 2.218 ( 6.153 6.153 -2.266) 8.991 2.359 ( 3.477 3.477 -0.373) 4.931 2.404 ( 0.794 0.794 0.606) 1.276 2.667 ( 6.382 6.382 4.507) 10.088 2.671 ( 12.316 12.316 -0.105) 17.418 2.870 ( 2.698 2.698 -5.795) 6.938 3.745 ( 13.644 13.644 0.422) 19.300 3.955 ( 11.018 11.018 -0.540) 15.591 4.205 ( -5.119 -5.119 1.558) 7.404 6.487 ( -13.039 -13.039 0.699) 18.453 7.422 ( -8.064 -8.064 0.253) 11.407 8.519 ( -16.721 -16.721 0.006) 23.647 8.628 ( -3.726 -3.726 0.855) 5.338 10.069 ( -3.237 -3.237 -3.388) 5.696 10.570 ( -17.703 -17.703 -0.543) 25.042 10.856 ( -15.571 -15.571 0.244) 22.022 11.694 ( -14.398 -14.398 3.885) 20.730 11.845 ( -19.506 -19.506 0.486) 27.591 13.937 ( -3.131 -3.131 -0.185) 4.432 14.819 ( 17.629 17.629 9.546) 26.696 15.222 ( 15.661 15.661 -11.861) 25.123 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 8.383 5.328 1.500) 10.045 1.744 ( 13.749 10.263 0.810) 17.176 2.213 ( 3.318 3.270 -1.752) 4.977 2.313 ( 4.044 6.617 -1.111) 7.834 2.414 ( 1.175 1.587 0.633) 2.074 2.446 ( 4.199 2.366 -1.068) 4.937 2.746 ( 3.619 8.671 5.019) 10.653 2.858 ( 3.759 12.092 -4.677) 13.499 2.964 ( 7.673 3.195 -1.097) 8.383 3.977 ( 10.561 12.953 0.028) 16.712 4.115 ( -1.408 -1.515 1.906) 2.813 4.218 ( 12.977 7.575 -0.986) 15.059 6.358 ( 0.596 -31.534 0.176) 31.540 7.297 ( -4.693 -5.261 0.393) 7.061 8.127 ( -18.981 -15.442 -0.637) 24.477 8.684 ( 4.723 -19.595 0.428) 20.161 9.815 ( -23.420 -13.805 -1.959) 27.256 10.295 ( -8.817 -27.611 -0.641) 28.991 10.611 ( -10.060 -20.141 0.523) 22.520 11.385 ( -16.318 -11.578 2.024) 20.110 11.459 ( -19.264 -24.417 0.669) 31.109 13.913 ( 0.534 4.294 -0.359) 4.342 15.118 ( 12.760 17.460 7.497) 22.888 15.443 ( 7.502 17.150 -8.157) 20.419 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 4.158 1.739 1.563) 4.770 1.973 ( 9.039 10.089 -0.290) 13.549 2.269 ( 2.147 3.793 -1.232) 4.529 2.381 ( 2.782 6.045 0.214) 6.658 2.441 ( 1.634 2.876 -0.442) 3.337 2.525 ( 3.587 4.104 -1.090) 5.559 2.812 ( 2.663 8.691 2.893) 9.539 2.893 ( 1.273 10.590 -2.916) 11.058 3.079 ( 3.209 9.496 0.394) 10.031 4.133 ( 5.276 0.179 2.365) 5.784 4.186 ( 8.482 7.065 -1.838) 11.191 4.445 ( 9.298 5.898 -0.226) 11.013 6.518 ( 14.966 -38.904 -0.265) 41.684 7.211 ( -5.023 8.443 -0.061) 9.824 7.851 ( -7.875 -23.443 -0.851) 24.745 8.749 ( 1.156 -30.762 -0.116) 30.784 9.242 ( -32.453 -27.822 -0.934) 42.757 10.194 ( -2.311 -32.383 -0.228) 32.467 10.442 ( -7.595 -24.623 0.286) 25.770 11.079 ( -13.987 -26.217 0.417) 29.718 11.135 ( -13.113 -13.258 1.283) 18.692 13.944 ( 2.180 9.362 -0.473) 9.625 15.315 ( 7.310 17.194 6.831) 19.893 15.539 ( 2.842 18.289 -6.470) 19.607 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.940 0.346 1.437) 1.752 2.090 ( 2.928 10.052 -0.845) 10.504 2.295 ( 0.600 3.979 -0.722) 4.088 2.416 ( 0.844 5.103 1.241) 5.320 2.469 ( 0.910 4.242 -1.803) 4.698 2.576 ( 1.340 5.156 -0.774) 5.383 2.839 ( 0.393 9.183 0.392) 9.199 2.920 ( 1.018 12.057 -0.091) 12.100 3.110 ( 0.592 10.711 0.665) 10.748 4.230 ( 3.353 -3.105 2.410) 5.167 4.320 ( 4.032 8.181 -2.458) 9.446 4.568 ( 3.130 4.677 0.056) 5.628 6.847 ( 13.813 -34.640 -0.640) 37.298 7.112 ( -3.593 17.345 -1.085) 17.746 7.804 ( 0.746 -19.154 -0.364) 19.172 8.678 ( -19.512 -42.308 0.040) 46.591 8.735 ( -1.985 -46.585 -0.822) 46.634 10.191 ( 1.459 -33.672 0.371) 33.706 10.315 ( -4.798 -28.127 -0.176) 28.534 10.891 ( -4.671 -30.041 0.300) 30.404 10.952 ( -5.220 -10.540 1.050) 11.808 13.980 ( 1.102 11.648 -0.513) 11.711 15.406 ( 2.225 17.313 6.683) 18.691 15.572 ( 0.764 18.650 -5.865) 19.566 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 4.513 4.513 1.308) 6.515 1.982 ( 12.942 12.942 0.741) 18.318 2.286 ( 3.887 3.887 -1.416) 5.677 2.421 ( 4.392 4.392 -1.004) 6.292 2.445 ( 1.823 1.823 0.457) 2.618 2.505 ( 3.790 3.790 -0.917) 5.437 2.852 ( 4.479 4.479 5.378) 8.310 2.979 ( 3.373 3.373 -5.887) 7.578 3.179 ( 13.010 13.010 -0.102) 18.399 4.076 ( -1.778 -1.778 1.547) 2.953 4.181 ( 7.659 7.659 0.194) 10.833 4.403 ( 10.489 10.489 -0.908) 14.862 5.905 ( -12.315 -12.315 0.139) 17.417 7.172 ( -4.121 -4.121 -0.136) 5.829 7.813 ( -18.172 -18.172 -0.302) 25.701 8.472 ( -3.552 -3.552 0.468) 5.044 9.468 ( -26.049 -26.049 -1.902) 36.888 9.727 ( -24.677 -24.677 -0.042) 34.899 10.269 ( -15.566 -15.566 0.413) 22.018 10.920 ( -27.467 -27.467 0.072) 38.844 11.154 ( -13.580 -13.580 2.059) 19.315 14.018 ( 6.112 6.112 -0.584) 8.663 15.408 ( 12.163 12.163 5.894) 18.183 15.697 ( 9.127 9.127 -6.093) 14.273 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 2.513 2.718 1.100) 3.862 2.202 ( 8.629 12.097 0.144) 14.860 2.350 ( 2.324 4.099 -0.648) 4.756 2.472 ( 1.316 3.165 1.461) 3.726 2.507 ( 3.837 3.675 -1.479) 5.515 2.581 ( 3.421 2.259 -0.789) 4.175 2.943 ( 4.172 6.346 3.873) 8.525 3.036 ( 2.725 6.791 -3.872) 8.279 3.378 ( 6.680 16.213 -0.108) 17.536 4.073 ( 1.957 -3.563 0.850) 4.153 4.324 ( 8.241 4.113 -0.267) 9.215 4.585 ( 7.276 7.988 -0.421) 10.813 5.915 ( 12.652 -19.149 -0.051) 22.952 7.219 ( 9.558 -6.870 -0.371) 11.777 7.470 ( -14.969 -15.558 -0.242) 21.591 8.386 ( -8.935 -5.635 0.376) 10.571 8.725 ( -44.331 -23.821 -1.006) 50.336 9.465 ( -5.911 -41.523 -0.180) 41.942 9.988 ( -13.082 -22.235 0.055) 25.798 10.440 ( -19.483 -35.777 0.075) 40.738 10.894 ( -12.282 -13.410 1.792) 18.273 14.133 ( 5.145 9.461 -0.825) 10.802 15.594 ( 6.903 11.454 5.143) 14.328 15.819 ( 3.908 10.628 -4.993) 12.375 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.754 2.625 0.961) 2.896 2.310 ( 2.682 11.074 -0.217) 11.396 2.376 ( 0.515 4.023 -0.020) 4.056 2.486 ( 0.256 2.276 2.464) 3.365 2.564 ( 1.635 4.897 -2.690) 5.821 2.627 ( 1.216 1.010 -0.405) 1.632 2.992 ( 0.932 7.421 1.285) 7.589 3.086 ( 1.797 8.971 -0.832) 9.187 3.448 ( 1.270 18.373 -0.133) 18.418 4.129 ( 2.394 -5.590 0.438) 6.097 4.483 ( 5.890 6.769 -0.629) 8.995 4.671 ( 1.696 5.638 -0.038) 5.887 6.295 ( 19.832 -18.902 -0.662) 27.405 7.246 ( -5.568 -9.357 -0.291) 10.893 7.559 ( 21.858 -6.368 -0.100) 22.767 7.919 ( -31.064 -32.961 -0.126) 45.293 8.065 ( -22.362 -13.542 -0.333) 26.145 9.426 ( 0.562 -44.232 -0.105) 44.236 9.780 ( -6.917 -27.162 -0.243) 28.030 10.206 ( -4.934 -39.541 0.438) 39.850 10.709 ( -5.540 -13.818 1.579) 14.970 14.205 ( 1.976 10.898 -0.974) 11.119 15.682 ( 2.189 11.074 4.909) 12.310 15.865 ( 1.033 11.433 -4.579) 12.359 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 2.690 2.690 0.896) 3.909 2.390 ( 6.193 6.193 0.633) 8.782 2.414 ( 2.323 2.323 0.137) 3.288 2.516 ( 0.976 0.976 1.118) 1.777 2.574 ( 3.668 3.668 -0.037) 5.187 2.632 ( 2.530 2.530 -1.307) 3.808 3.070 ( 6.131 6.131 3.080) 9.201 3.175 ( 6.878 6.878 -3.062) 10.197 3.645 ( 10.234 10.234 -0.485) 14.481 4.020 ( -1.245 -1.245 0.086) 1.763 4.408 ( 7.220 7.220 -0.548) 10.225 4.725 ( 5.468 5.468 -0.248) 7.738 5.822 ( 8.617 8.617 0.171) 12.187 7.129 ( -2.655 -2.655 -0.239) 3.762 7.207 ( -6.744 -6.744 -0.352) 9.544 8.238 ( -32.846 -32.846 -1.165) 46.466 8.384 ( -1.236 -1.236 0.821) 1.931 8.709 ( -26.670 -26.670 0.223) 37.717 9.570 ( -19.949 -19.949 -0.021) 28.213 9.757 ( -30.777 -30.777 -0.032) 43.526 10.630 ( -12.752 -12.752 1.932) 18.137 14.296 ( 6.831 6.831 -1.205) 9.735 15.767 ( 6.324 6.324 4.131) 9.852 15.969 ( 5.031 5.031 -4.088) 8.206 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 1.140 3.467 0.873) 3.752 2.440 ( 0.603 2.567 0.752) 2.742 2.462 ( 1.792 3.364 1.165) 3.985 2.511 ( -0.885 0.306 2.283) 2.468 2.640 ( 2.514 3.022 -1.165) 4.100 2.662 ( 0.303 2.656 -1.469) 3.051 3.156 ( 2.293 9.155 1.932) 9.634 3.276 ( 2.840 9.464 -1.766) 10.038 3.760 ( 2.129 12.973 -0.706) 13.165 4.031 ( 1.428 -4.092 -0.524) 4.366 4.604 ( 9.581 6.805 -0.500) 11.762 4.772 ( -0.827 4.219 -0.140) 4.302 6.173 ( 22.435 6.614 -0.453) 23.394 6.988 ( -4.963 -12.639 0.710) 13.597 7.383 ( 13.413 -4.183 -1.082) 14.092 7.441 ( -35.332 -15.631 -0.718) 38.642 8.188 ( -16.243 14.299 1.205) 21.674 8.497 ( -1.891 -49.202 -0.606) 49.242 9.258 ( -9.860 -25.147 0.133) 27.012 9.381 ( -7.169 -43.190 0.570) 43.785 10.436 ( -5.833 -13.241 1.856) 14.587 14.389 ( 2.468 7.544 -1.442) 8.067 15.847 ( 1.992 5.965 3.680) 7.286 16.029 ( 1.423 5.698 -3.679) 6.930 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 1.587 1.587 0.954) 2.439 2.472 ( 0.773 0.773 1.013) 1.490 2.484 ( 0.375 0.375 2.814) 2.863 2.501 ( -1.043 -1.043 2.590) 2.981 2.691 ( 1.775 1.775 -1.645) 3.001 2.700 ( 0.908 0.908 -1.769) 2.186 3.300 ( 4.249 4.249 3.213) 6.814 3.417 ( 4.091 4.091 -3.068) 6.549 3.934 ( 4.033 4.033 -1.170) 5.823 3.981 ( -0.619 -0.619 -1.104) 1.409 4.748 ( 6.492 6.492 -0.364) 9.188 4.818 ( -0.089 -0.089 -0.186) 0.224 6.518 ( 25.860 25.860 -0.606) 36.577 6.810 ( -4.815 -4.815 1.062) 6.892 7.202 ( -15.641 -15.641 -0.774) 22.134 7.496 ( 11.607 11.607 -2.092) 16.548 7.643 ( -28.538 -28.538 -0.904) 40.369 8.387 ( 0.570 0.570 1.965) 2.124 8.653 ( -22.423 -22.423 1.092) 31.730 8.870 ( -11.940 -11.940 0.717) 16.901 10.235 ( -6.082 -6.082 1.843) 8.797 14.490 ( 2.675 2.675 -1.725) 4.158 15.922 ( 1.854 1.854 3.084) 4.048 16.099 ( 1.672 1.672 -3.251) 4.020 =================== 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 3/20280 10.0 1047.582 1047.582 393.435 -0.000 -0.000 0.000 3/20280 20.0 199.414 199.414 44.862 -0.000 0.000 0.000 3/20280 30.0 96.535 96.535 16.516 -0.000 -0.000 0.000 3/20280 40.0 62.579 62.579 9.789 -0.000 -0.000 0.000 3/20280 50.0 45.945 45.945 6.976 -0.000 -0.000 0.000 3/20280 60.0 35.955 35.955 5.416 -0.000 -0.000 0.000 3/20280 70.0 29.258 29.258 4.409 -0.000 -0.000 0.000 3/20280 80.0 24.481 24.481 3.704 -0.000 -0.000 0.000 3/20280 90.0 20.939 20.939 3.184 -0.000 -0.000 0.000 3/20280 100.0 18.235 18.235 2.785 -0.000 -0.000 0.000 3/20280 110.0 16.121 16.121 2.473 -0.000 -0.000 0.000 3/20280 120.0 14.434 14.434 2.221 -0.000 -0.000 0.000 3/20280 130.0 13.062 13.062 2.016 -0.000 -0.000 0.000 3/20280 140.0 11.928 11.928 1.845 -0.000 -0.000 0.000 3/20280 150.0 10.977 10.977 1.701 -0.000 -0.000 0.000 3/20280 160.0 10.169 10.169 1.579 -0.000 -0.000 0.000 3/20280 170.0 9.474 9.474 1.473 -0.000 -0.000 0.000 3/20280 180.0 8.871 8.871 1.381 -0.000 -0.000 0.000 3/20280 190.0 8.343 8.343 1.300 -0.000 -0.000 0.000 3/20280 200.0 7.875 7.875 1.228 -0.000 -0.000 0.000 3/20280 210.0 7.459 7.459 1.164 -0.000 -0.000 0.000 3/20280 220.0 7.086 7.086 1.107 -0.000 -0.000 0.000 3/20280 230.0 6.750 6.750 1.055 -0.000 -0.000 0.000 3/20280 240.0 6.446 6.446 1.008 -0.000 -0.000 0.000 3/20280 250.0 6.168 6.168 0.965 -0.000 -0.000 0.000 3/20280 260.0 5.914 5.914 0.925 -0.000 -0.000 0.000 3/20280 270.0 5.681 5.681 0.889 -0.000 -0.000 0.000 3/20280 280.0 5.466 5.466 0.856 -0.000 -0.000 0.000 3/20280 290.0 5.267 5.267 0.825 -0.000 -0.000 0.000 3/20280 300.0 5.082 5.082 0.796 -0.000 -0.000 0.000 3/20280 310.0 4.911 4.911 0.770 -0.000 -0.000 0.000 3/20280 320.0 4.750 4.750 0.745 -0.000 -0.000 0.000 3/20280 330.0 4.600 4.600 0.721 -0.000 -0.000 0.000 3/20280 340.0 4.460 4.460 0.699 -0.000 -0.000 0.000 3/20280 350.0 4.328 4.328 0.679 -0.000 -0.000 0.000 3/20280 360.0 4.203 4.203 0.659 -0.000 -0.000 0.000 3/20280 370.0 4.086 4.086 0.641 -0.000 -0.000 0.000 3/20280 380.0 3.975 3.975 0.624 -0.000 -0.000 0.000 3/20280 390.0 3.871 3.871 0.608 -0.000 -0.000 0.000 3/20280 400.0 3.771 3.771 0.592 -0.000 -0.000 0.000 3/20280 410.0 3.677 3.677 0.577 -0.000 -0.000 0.000 3/20280 420.0 3.587 3.587 0.563 -0.000 -0.000 0.000 3/20280 430.0 3.502 3.502 0.550 -0.000 -0.000 0.000 3/20280 440.0 3.421 3.421 0.537 -0.000 -0.000 0.000 3/20280 450.0 3.343 3.343 0.525 -0.000 -0.000 0.000 3/20280 460.0 3.269 3.269 0.514 -0.000 -0.000 0.000 3/20280 470.0 3.198 3.198 0.502 -0.000 -0.000 0.000 3/20280 480.0 3.130 3.130 0.492 -0.000 -0.000 0.000 3/20280 490.0 3.066 3.066 0.482 -0.000 -0.000 0.000 3/20280 500.0 3.003 3.003 0.472 -0.000 -0.000 0.000 3/20280 510.0 2.943 2.943 0.463 -0.000 -0.000 0.000 3/20280 520.0 2.886 2.886 0.454 -0.000 -0.000 0.000 3/20280 530.0 2.831 2.831 0.445 -0.000 -0.000 0.000 3/20280 540.0 2.778 2.778 0.437 -0.000 -0.000 0.000 3/20280 550.0 2.727 2.727 0.429 -0.000 -0.000 0.000 3/20280 560.0 2.677 2.677 0.421 -0.000 -0.000 0.000 3/20280 570.0 2.630 2.630 0.413 -0.000 -0.000 0.000 3/20280 580.0 2.584 2.584 0.406 -0.000 -0.000 0.000 3/20280 590.0 2.540 2.540 0.399 -0.000 -0.000 0.000 3/20280 600.0 2.497 2.497 0.393 -0.000 -0.000 0.000 3/20280 610.0 2.456 2.456 0.386 -0.000 -0.000 0.000 3/20280 620.0 2.416 2.416 0.380 -0.000 -0.000 0.000 3/20280 630.0 2.377 2.377 0.374 -0.000 -0.000 0.000 3/20280 640.0 2.340 2.340 0.368 -0.000 -0.000 0.000 3/20280 650.0 2.303 2.303 0.362 -0.000 -0.000 0.000 3/20280 660.0 2.268 2.268 0.357 -0.000 -0.000 0.000 3/20280 670.0 2.234 2.234 0.351 -0.000 -0.000 0.000 3/20280 680.0 2.201 2.201 0.346 -0.000 -0.000 0.000 3/20280 690.0 2.169 2.169 0.341 -0.000 -0.000 0.000 3/20280 700.0 2.138 2.138 0.336 -0.000 -0.000 0.000 3/20280 710.0 2.107 2.107 0.331 -0.000 -0.000 0.000 3/20280 720.0 2.078 2.078 0.327 -0.000 -0.000 0.000 3/20280 730.0 2.049 2.049 0.322 -0.000 -0.000 0.000 3/20280 740.0 2.021 2.021 0.318 -0.000 -0.000 0.000 3/20280 750.0 1.994 1.994 0.314 -0.000 -0.000 0.000 3/20280 760.0 1.968 1.968 0.310 -0.000 -0.000 0.000 3/20280 770.0 1.942 1.942 0.306 -0.000 -0.000 0.000 3/20280 780.0 1.917 1.917 0.302 -0.000 -0.000 0.000 3/20280 790.0 1.893 1.893 0.298 -0.000 -0.000 0.000 3/20280 800.0 1.869 1.869 0.294 -0.000 -0.000 0.000 3/20280 810.0 1.846 1.846 0.290 -0.000 -0.000 0.000 3/20280 820.0 1.823 1.823 0.287 -0.000 -0.000 0.000 3/20280 830.0 1.801 1.801 0.283 -0.000 -0.000 0.000 3/20280 840.0 1.780 1.780 0.280 -0.000 -0.000 0.000 3/20280 850.0 1.758 1.758 0.277 -0.000 -0.000 0.000 3/20280 860.0 1.738 1.738 0.273 -0.000 -0.000 0.000 3/20280 870.0 1.718 1.718 0.270 -0.000 -0.000 0.000 3/20280 880.0 1.698 1.698 0.267 -0.000 -0.000 0.000 3/20280 890.0 1.679 1.679 0.264 -0.000 -0.000 0.000 3/20280 900.0 1.660 1.660 0.261 -0.000 -0.000 0.000 3/20280 910.0 1.642 1.642 0.258 -0.000 -0.000 0.000 3/20280 920.0 1.624 1.624 0.256 -0.000 -0.000 0.000 3/20280 930.0 1.607 1.607 0.253 -0.000 -0.000 0.000 3/20280 940.0 1.590 1.590 0.250 -0.000 -0.000 0.000 3/20280 950.0 1.573 1.573 0.248 -0.000 -0.000 0.000 3/20280 960.0 1.556 1.556 0.245 -0.000 -0.000 0.000 3/20280 970.0 1.540 1.540 0.242 -0.000 -0.000 0.000 3/20280 980.0 1.524 1.524 0.240 -0.000 -0.000 0.000 3/20280 990.0 1.509 1.509 0.238 -0.000 -0.000 0.000 3/20280 1000.0 1.494 1.494 0.235 -0.000 -0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:15:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|