----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:07:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.933272140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933272140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182959280000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.16056028871416 15.999 2 O 0.50000000000000 0.00000000000000 0.83943971128584 15.999 3 O 0.00000000000000 0.50000000000000 0.83943971128584 15.999 4 O 0.50000000000000 0.00000000000000 0.16056028871416 15.999 *5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 *6 Bi 0.50000000000000 0.50000000000000 0.72088386214301 208.980 7 Bi 0.50000000000000 0.50000000000000 0.27911613785699 208.980 *8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.933272140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933272140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182959280000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.16056028871416 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.83943971128584 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.83943971128584 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.16056028871416 15.999 > 4 *5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.72088386214301 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.27911613785699 208.980 > 7 *8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.799816420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.799816420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.365918560000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.08028014435708 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.08028014435708 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.08028014435708 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.08028014435708 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.08028014435708 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.08028014435708 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.08028014435708 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.08028014435708 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.08028014435708 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.58028014435708 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.58028014435708 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.58028014435708 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.58028014435708 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.58028014435708 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.58028014435708 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.58028014435708 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.58028014435708 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.58028014435708 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41971985564292 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.41971985564292 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.41971985564292 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.41971985564292 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.41971985564292 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.41971985564292 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.41971985564292 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.41971985564292 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.41971985564292 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.91971985564292 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.91971985564292 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.91971985564292 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.91971985564292 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.91971985564292 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.91971985564292 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.91971985564292 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.91971985564292 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.91971985564292 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.41971985564292 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.41971985564292 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.41971985564292 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.41971985564292 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.41971985564292 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.41971985564292 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.41971985564292 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.41971985564292 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.41971985564292 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.91971985564292 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.91971985564292 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.91971985564292 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.91971985564292 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.91971985564292 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.91971985564292 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.91971985564292 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.91971985564292 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.91971985564292 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.08028014435708 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.08028014435708 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.08028014435708 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.08028014435708 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.08028014435708 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.08028014435708 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.08028014435708 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.08028014435708 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.08028014435708 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.58028014435708 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.58028014435708 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.58028014435708 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.58028014435708 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.58028014435708 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.58028014435708 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.58028014435708 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.58028014435708 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.58028014435708 15.999 > 4 *73 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 5 74 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 5 75 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 5 76 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 5 77 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 5 78 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 5 79 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 5 80 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 5 81 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 5 82 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 5 83 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 5 84 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 5 85 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 5 86 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 5 87 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 5 88 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 5 89 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 5 90 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.36044193107151 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36044193107151 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36044193107151 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36044193107151 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36044193107151 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36044193107151 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36044193107151 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36044193107151 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36044193107151 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86044193107151 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86044193107151 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86044193107151 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86044193107151 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86044193107151 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86044193107151 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86044193107151 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86044193107151 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86044193107151 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.13955806892850 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.13955806892850 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.13955806892850 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.13955806892850 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.13955806892850 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.13955806892850 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.13955806892850 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.13955806892850 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.13955806892850 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.63955806892849 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.63955806892849 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.63955806892849 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.63955806892849 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.63955806892849 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.63955806892849 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.63955806892849 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.63955806892849 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.63955806892849 208.980 > 7 *127 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 8 128 Bi 0.33333333333333 0.00000000000000 0.00000000000000 208.980 > 8 129 Bi 0.66666666666667 0.00000000000000 0.00000000000000 208.980 > 8 130 Bi 0.00000000000000 0.33333333333333 0.00000000000000 208.980 > 8 131 Bi 0.33333333333333 0.33333333333333 0.00000000000000 208.980 > 8 132 Bi 0.66666666666667 0.33333333333333 0.00000000000000 208.980 > 8 133 Bi 0.00000000000000 0.66666666666667 0.00000000000000 208.980 > 8 134 Bi 0.33333333333333 0.66666666666667 0.00000000000000 208.980 > 8 135 Bi 0.66666666666667 0.66666666666667 0.00000000000000 208.980 > 8 136 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 8 137 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 8 138 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 8 139 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 8 140 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 8 141 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 8 142 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 8 143 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 8 144 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3282711 0.0000000 0.0000000 0.0000000 7.3282711 0.0000000 0.0000000 0.0000000 6.1812081 -------------------------- Born effective charges -------------------------- 1 O -3.8392667 0.0000000 0.0000000 0.0000000 -2.6652050 0.0000000 0.0000000 0.0000000 -2.4717783 2 O -2.6652050 0.0000000 0.0000000 0.0000000 -3.8392667 0.0000000 0.0000000 0.0000000 -2.4717783 3 O -3.8392667 0.0000000 0.0000000 0.0000000 -2.6652050 0.0000000 0.0000000 0.0000000 -2.4717783 4 O -2.6652050 0.0000000 0.0000000 0.0000000 -3.8392667 0.0000000 0.0000000 0.0000000 -2.4717783 5 Br -2.0785105 0.0000000 0.0000000 0.0000000 -2.0785105 0.0000000 0.0000000 0.0000000 -1.9268368 6 Bi 5.2104220 0.0000000 0.0000000 0.0000000 5.2104220 0.0000000 0.0000000 0.0000000 3.0861568 7 Bi 5.2104220 0.0000000 0.0000000 0.0000000 5.2104220 0.0000000 0.0000000 0.0000000 3.0861568 8 Bi 4.6666099 0.0000000 0.0000000 0.0000000 4.6666099 0.0000000 0.0000000 0.0000000 5.6416363 ---------------------------------------------------------------------------- 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: 0.356 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.364 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:07:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:07:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.933272140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933272140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182959280000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.16056028871416 15.999 2 O 0.50000000000000 0.00000000000000 0.83943971128584 15.999 3 O 0.00000000000000 0.50000000000000 0.83943971128584 15.999 4 O 0.50000000000000 0.00000000000000 0.16056028871416 15.999 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 6 Bi 0.50000000000000 0.50000000000000 0.72088386214301 208.980 7 Bi 0.50000000000000 0.50000000000000 0.27911613785699 208.980 8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.799816420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.799816420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.365918560000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.08028014435708 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.08028014435708 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.08028014435708 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.08028014435708 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.08028014435708 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.08028014435708 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.08028014435708 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.08028014435708 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.08028014435708 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.58028014435708 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.58028014435708 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.58028014435708 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.58028014435708 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.58028014435708 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.58028014435708 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.58028014435708 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.58028014435708 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.58028014435708 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41971985564292 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.41971985564292 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.41971985564292 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.41971985564292 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.41971985564292 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.41971985564292 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.41971985564292 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.41971985564292 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.41971985564292 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.91971985564292 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.91971985564292 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.91971985564292 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.91971985564292 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.91971985564292 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.91971985564292 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.91971985564292 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.91971985564292 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.91971985564292 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.41971985564292 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41971985564292 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41971985564292 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41971985564292 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41971985564292 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41971985564292 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41971985564292 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41971985564292 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41971985564292 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91971985564292 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91971985564292 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91971985564292 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91971985564292 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91971985564292 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91971985564292 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91971985564292 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91971985564292 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91971985564292 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.08028014435708 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.08028014435708 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.08028014435708 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.08028014435708 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.08028014435708 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.08028014435708 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.08028014435708 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.08028014435708 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.08028014435708 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.58028014435708 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.58028014435708 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.58028014435708 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.58028014435708 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.58028014435708 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.58028014435708 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.58028014435708 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.58028014435708 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.58028014435708 15.999 > 55 73 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 73 74 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 73 75 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 73 76 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 73 77 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 73 78 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 73 79 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 73 80 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 73 81 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 73 82 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 73 83 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 73 84 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 73 85 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 73 86 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 73 87 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 73 88 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 73 89 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 73 90 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36044193107151 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36044193107151 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36044193107151 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36044193107151 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36044193107151 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36044193107151 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36044193107151 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36044193107151 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36044193107151 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86044193107151 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86044193107151 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86044193107151 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86044193107151 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86044193107151 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86044193107151 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86044193107151 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86044193107151 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86044193107151 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.13955806892850 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.13955806892850 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.13955806892850 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.13955806892850 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.13955806892850 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.13955806892850 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.13955806892850 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.13955806892850 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.13955806892850 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.63955806892849 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.63955806892849 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.63955806892849 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.63955806892849 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.63955806892849 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.63955806892849 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.63955806892849 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.63955806892849 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.63955806892849 208.980 > 109 127 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 127 128 Bi 0.33333333333333 0.00000000000000 0.00000000000000 208.980 > 127 129 Bi 0.66666666666667 0.00000000000000 0.00000000000000 208.980 > 127 130 Bi 0.00000000000000 0.33333333333333 0.00000000000000 208.980 > 127 131 Bi 0.33333333333333 0.33333333333333 0.00000000000000 208.980 > 127 132 Bi 0.66666666666667 0.33333333333333 0.00000000000000 208.980 > 127 133 Bi 0.00000000000000 0.66666666666667 0.00000000000000 208.980 > 127 134 Bi 0.33333333333333 0.66666666666667 0.00000000000000 208.980 > 127 135 Bi 0.66666666666667 0.66666666666667 0.00000000000000 208.980 > 127 136 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 127 137 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 127 138 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 127 139 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 127 140 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 127 141 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 127 142 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 127 143 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 127 144 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3282711 0.0000000 0.0000000 0.0000000 7.3282711 0.0000000 0.0000000 0.0000000 6.1812081 -------------------------- Born effective charges -------------------------- 1 O -3.8392667 0.0000000 0.0000000 0.0000000 -2.6652050 0.0000000 0.0000000 0.0000000 -2.4717783 2 O -2.6652050 0.0000000 0.0000000 0.0000000 -3.8392667 0.0000000 0.0000000 0.0000000 -2.4717783 3 O -3.8392667 0.0000000 0.0000000 0.0000000 -2.6652050 0.0000000 0.0000000 0.0000000 -2.4717783 4 O -2.6652050 0.0000000 0.0000000 0.0000000 -3.8392667 0.0000000 0.0000000 0.0000000 -2.4717783 5 Br -2.0785105 0.0000000 0.0000000 0.0000000 -2.0785105 0.0000000 0.0000000 0.0000000 -1.9268368 6 Bi 5.2104220 0.0000000 0.0000000 0.0000000 5.2104220 0.0000000 0.0000000 0.0000000 3.0861568 7 Bi 5.2104220 0.0000000 0.0000000 0.0000000 5.2104220 0.0000000 0.0000000 0.0000000 3.0861568 8 Bi 4.6666099 0.0000000 0.0000000 0.0000000 4.6666099 0.0000000 0.0000000 0.0000000 5.6416363 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:08:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:04]------------------------- 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 3.933272140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.933272140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.182959280000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.16056028871416 15.999 2 O 0.50000000000000 0.00000000000000 0.83943971128584 15.999 3 O 0.00000000000000 0.50000000000000 0.83943971128584 15.999 4 O 0.50000000000000 0.00000000000000 0.16056028871416 15.999 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 6 Bi 0.50000000000000 0.50000000000000 0.72088386214301 208.980 7 Bi 0.50000000000000 0.50000000000000 0.27911613785699 208.980 8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.799816420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.799816420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.365918560000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.08028014435708 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.08028014435708 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.08028014435708 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.08028014435708 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.08028014435708 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.08028014435708 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.08028014435708 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.08028014435708 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.08028014435708 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.58028014435708 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.58028014435708 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.58028014435708 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.58028014435708 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.58028014435708 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.58028014435708 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.58028014435708 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.58028014435708 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.58028014435708 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41971985564292 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.41971985564292 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.41971985564292 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.41971985564292 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.41971985564292 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.41971985564292 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.41971985564292 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.41971985564292 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.41971985564292 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.91971985564292 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.91971985564292 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.91971985564292 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.91971985564292 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.91971985564292 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.91971985564292 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.91971985564292 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.91971985564292 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.91971985564292 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.41971985564292 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41971985564292 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41971985564292 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41971985564292 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41971985564292 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41971985564292 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41971985564292 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41971985564292 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41971985564292 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91971985564292 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91971985564292 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91971985564292 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91971985564292 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91971985564292 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91971985564292 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91971985564292 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91971985564292 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91971985564292 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.08028014435708 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.08028014435708 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.08028014435708 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.08028014435708 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.08028014435708 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.08028014435708 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.08028014435708 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.08028014435708 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.08028014435708 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.58028014435708 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.58028014435708 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.58028014435708 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.58028014435708 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.58028014435708 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.58028014435708 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.58028014435708 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.58028014435708 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.58028014435708 15.999 > 55 73 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 73 74 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 73 75 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 73 76 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 73 77 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 73 78 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 73 79 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 73 80 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 73 81 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 73 82 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 73 83 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 73 84 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 73 85 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 73 86 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 73 87 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 73 88 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 73 89 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 73 90 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36044193107151 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36044193107151 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36044193107151 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36044193107151 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36044193107151 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36044193107151 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36044193107151 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36044193107151 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36044193107151 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86044193107151 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86044193107151 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86044193107151 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86044193107151 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86044193107151 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86044193107151 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86044193107151 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86044193107151 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86044193107151 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.13955806892850 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.13955806892850 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.13955806892850 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.13955806892850 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.13955806892850 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.13955806892850 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.13955806892850 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.13955806892850 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.13955806892850 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.63955806892849 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.63955806892849 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.63955806892849 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.63955806892849 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.63955806892849 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.63955806892849 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.63955806892849 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.63955806892849 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.63955806892849 208.980 > 109 127 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 127 128 Bi 0.33333333333333 0.00000000000000 0.00000000000000 208.980 > 127 129 Bi 0.66666666666667 0.00000000000000 0.00000000000000 208.980 > 127 130 Bi 0.00000000000000 0.33333333333333 0.00000000000000 208.980 > 127 131 Bi 0.33333333333333 0.33333333333333 0.00000000000000 208.980 > 127 132 Bi 0.66666666666667 0.33333333333333 0.00000000000000 208.980 > 127 133 Bi 0.00000000000000 0.66666666666667 0.00000000000000 208.980 > 127 134 Bi 0.33333333333333 0.66666666666667 0.00000000000000 208.980 > 127 135 Bi 0.66666666666667 0.66666666666667 0.00000000000000 208.980 > 127 136 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 127 137 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 127 138 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 127 139 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 127 140 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 127 141 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 127 142 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 127 143 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 127 144 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3282711 0.0000000 0.0000000 0.0000000 7.3282711 0.0000000 0.0000000 0.0000000 6.1812081 -------------------------- Born effective charges -------------------------- 1 O -3.8392667 0.0000000 0.0000000 0.0000000 -2.6652050 0.0000000 0.0000000 0.0000000 -2.4717783 2 O -2.6652050 0.0000000 0.0000000 0.0000000 -3.8392667 0.0000000 0.0000000 0.0000000 -2.4717783 3 O -3.8392667 0.0000000 0.0000000 0.0000000 -2.6652050 0.0000000 0.0000000 0.0000000 -2.4717783 4 O -2.6652050 0.0000000 0.0000000 0.0000000 -3.8392667 0.0000000 0.0000000 0.0000000 -2.4717783 5 Br -2.0785105 0.0000000 0.0000000 0.0000000 -2.0785105 0.0000000 0.0000000 0.0000000 -1.9268368 6 Bi 5.2104220 0.0000000 0.0000000 0.0000000 5.2104220 0.0000000 0.0000000 0.0000000 3.0861568 7 Bi 5.2104220 0.0000000 0.0000000 0.0000000 5.2104220 0.0000000 0.0000000 0.0000000 3.0861568 8 Bi 4.6666099 0.0000000 0.0000000 0.0000000 4.6666099 0.0000000 0.0000000 0.0000000 5.6416363 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 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 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.202 ( 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 3.380 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 0.000 0.000) 0.000 9.281 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.661 ( 0.000 0.000 0.000) 0.000 11.943 ( 0.000 0.000 0.000) 0.000 11.943 ( 0.000 0.000 0.000) 0.000 12.882 ( 0.000 0.000 0.000) 0.000 12.882 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 15.538 0.000 0.000) 15.538 0.524 ( 25.643 0.000 0.000) 25.643 0.759 ( 37.791 0.000 0.000) 37.791 1.704 ( 3.089 0.000 0.000) 3.089 1.798 ( 11.742 0.000 0.000) 11.742 2.016 ( 1.003 0.000 0.000) 1.003 2.219 ( 2.040 0.000 0.000) 2.040 2.430 ( 1.524 0.000 0.000) 1.524 2.503 ( -0.898 0.000 0.000) 0.898 2.608 ( 8.463 0.000 0.000) 8.463 3.420 ( 4.348 0.000 0.000) 4.348 4.996 ( -13.867 0.000 0.000) 13.867 6.711 ( 10.904 0.000 0.000) 10.904 8.124 ( -9.078 0.000 0.000) 9.078 8.356 ( 14.006 0.000 0.000) 14.006 9.267 ( -1.270 0.000 0.000) 1.270 9.922 ( 6.169 0.000 0.000) 6.169 11.547 ( 4.379 0.000 0.000) 4.379 11.610 ( -5.157 0.000 0.000) 5.157 11.952 ( 0.979 0.000 0.000) 0.979 12.848 ( -3.517 0.000 0.000) 3.517 12.956 ( 7.964 0.000 0.000) 7.964 14.809 ( -10.764 0.000 0.000) 10.764 14.840 ( -2.437 0.000 0.000) 2.437 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 17.957 0.000 0.000) 17.957 0.987 ( 21.489 0.000 0.000) 21.489 1.453 ( 32.363 0.000 0.000) 32.363 1.780 ( 4.323 0.000 0.000) 4.323 2.043 ( 1.658 0.000 0.000) 1.658 2.048 ( 10.689 0.000 0.000) 10.689 2.318 ( 9.906 0.000 0.000) 9.906 2.442 ( -0.268 0.000 0.000) 0.268 2.477 ( -1.760 0.000 0.000) 1.760 2.843 ( 14.751 0.000 0.000) 14.751 3.563 ( 10.507 0.000 0.000) 10.507 4.642 ( -20.855 0.000 0.000) 20.855 7.005 ( 18.443 0.000 0.000) 18.443 7.879 ( -15.534 0.000 0.000) 15.534 8.744 ( 24.898 0.000 0.000) 24.898 9.236 ( -1.928 0.000 0.000) 1.928 10.074 ( 8.522 0.000 0.000) 8.522 11.469 ( -8.941 0.000 0.000) 8.941 11.582 ( -1.865 0.000 0.000) 1.865 11.982 ( 2.034 0.000 0.000) 2.034 12.745 ( -6.966 0.000 0.000) 6.966 13.198 ( 16.149 0.000 0.000) 16.149 14.523 ( -17.541 0.000 0.000) 17.541 14.774 ( -4.239 0.000 0.000) 4.239 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 17.810 0.000 0.000) 17.810 1.361 ( 16.820 0.000 0.000) 16.820 1.862 ( 3.859 0.000 0.000) 3.859 1.984 ( 20.733 0.000 0.000) 20.733 2.078 ( 1.822 0.000 0.000) 1.822 2.178 ( 4.239 0.000 0.000) 4.239 2.429 ( -0.502 0.000 0.000) 0.502 2.435 ( -2.572 0.000 0.000) 2.572 2.595 ( 15.369 0.000 0.000) 15.369 3.174 ( 19.222 0.000 0.000) 19.222 3.820 ( 15.021 0.000 0.000) 15.021 4.248 ( -17.435 0.000 0.000) 17.435 7.397 ( 20.713 0.000 0.000) 20.713 7.530 ( -19.815 0.000 0.000) 19.815 9.182 ( -4.018 0.000 0.000) 4.018 9.298 ( 30.983 0.000 0.000) 30.983 10.218 ( 5.155 0.000 0.000) 5.155 11.280 ( -9.740 0.000 0.000) 9.740 11.480 ( -7.509 0.000 0.000) 7.509 12.032 ( 3.006 0.000 0.000) 3.006 12.575 ( -10.371 0.000 0.000) 10.371 13.540 ( 17.432 0.000 0.000) 17.432 14.165 ( -17.973 0.000 0.000) 17.973 14.678 ( -5.457 0.000 0.000) 5.457 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 14.683 0.000 0.000) 14.683 1.649 ( 12.750 0.000 0.000) 12.750 1.927 ( 2.716 0.000 0.000) 2.716 2.111 ( 1.560 0.000 0.000) 1.560 2.217 ( 3.101 0.000 0.000) 3.101 2.249 ( 3.275 0.000 0.000) 3.275 2.377 ( -3.340 0.000 0.000) 3.340 2.473 ( 5.732 0.000 0.000) 5.732 2.822 ( 6.609 0.000 0.000) 6.609 3.582 ( 21.518 0.000 0.000) 21.518 4.035 ( -3.115 0.000 0.000) 3.115 4.116 ( 14.394 0.000 0.000) 14.394 7.125 ( -20.900 0.000 0.000) 20.900 7.782 ( 17.963 0.000 0.000) 17.963 9.064 ( -8.070 0.000 0.000) 8.070 9.924 ( 32.328 0.000 0.000) 32.328 10.246 ( -2.560 0.000 0.000) 2.560 11.117 ( -6.322 0.000 0.000) 6.322 11.333 ( -6.607 0.000 0.000) 6.607 12.096 ( 3.439 0.000 0.000) 3.439 12.339 ( -13.837 0.000 0.000) 13.837 13.841 ( 12.885 0.000 0.000) 12.885 13.857 ( -12.826 0.000 0.000) 12.826 14.564 ( -6.121 0.000 0.000) 6.121 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 7.811 0.000 0.000) 7.811 1.864 ( 9.324 0.000 0.000) 9.324 1.968 ( 1.537 0.000 0.000) 1.537 2.137 ( 1.013 0.000 0.000) 1.013 2.209 ( -1.775 0.000 0.000) 1.775 2.305 ( -3.981 0.000 0.000) 3.981 2.305 ( 2.276 0.000 0.000) 2.276 2.588 ( 4.769 0.000 0.000) 4.769 2.882 ( 1.456 0.000 0.000) 1.456 3.967 ( 16.617 0.000 0.000) 16.617 4.094 ( 6.703 0.000 0.000) 6.703 4.357 ( 9.824 0.000 0.000) 9.824 6.745 ( -17.015 0.000 0.000) 17.015 8.078 ( 11.840 0.000 0.000) 11.840 8.885 ( -9.295 0.000 0.000) 9.295 10.141 ( -6.884 0.000 0.000) 6.884 10.538 ( 29.898 0.000 0.000) 29.898 11.036 ( -2.335 0.000 0.000) 2.335 11.240 ( -2.946 0.000 0.000) 2.946 12.034 ( -17.275 0.000 0.000) 17.275 12.159 ( 2.824 0.000 0.000) 2.824 13.675 ( -5.904 0.000 0.000) 5.904 14.036 ( 7.063 0.000 0.000) 7.063 14.446 ( -5.555 0.000 0.000) 5.555 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 1.609 0.000 0.000) 1.609 1.988 ( 0.490 0.000 0.000) 0.490 2.009 ( 4.923 0.000 0.000) 4.923 2.150 ( 0.253 0.000 0.000) 0.253 2.180 ( -0.874 0.000 0.000) 0.874 2.229 ( -3.095 0.000 0.000) 3.095 2.336 ( 0.857 0.000 0.000) 0.857 2.649 ( 1.546 0.000 0.000) 1.546 2.914 ( 1.392 0.000 0.000) 1.392 4.196 ( 6.199 0.000 0.000) 6.199 4.209 ( 3.604 0.000 0.000) 3.604 4.488 ( 3.399 0.000 0.000) 3.399 6.502 ( -6.830 0.000 0.000) 6.830 8.235 ( 4.092 0.000 0.000) 4.092 8.744 ( -4.145 0.000 0.000) 4.145 10.030 ( -3.385 0.000 0.000) 3.385 11.010 ( -0.554 0.000 0.000) 0.554 11.062 ( 21.523 0.000 0.000) 21.523 11.208 ( -0.628 0.000 0.000) 0.628 11.680 ( -17.061 0.000 0.000) 17.061 12.199 ( 1.102 0.000 0.000) 1.102 13.610 ( -1.288 0.000 0.000) 1.288 14.124 ( 2.142 0.000 0.000) 2.142 14.363 ( -2.437 0.000 0.000) 2.437 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 11.035 11.035 0.000) 15.605 0.436 ( 10.746 10.746 0.000) 15.197 1.191 ( 27.534 27.534 0.000) 38.939 1.827 ( 6.871 6.871 0.000) 9.718 1.828 ( 7.494 7.494 0.000) 10.599 2.032 ( 1.645 1.645 0.000) 2.327 2.234 ( 1.811 1.811 0.000) 2.562 2.460 ( -1.236 -1.236 0.000) 1.748 2.523 ( 3.946 3.946 0.000) 5.580 2.699 ( 9.108 9.108 0.000) 12.881 3.450 ( 3.390 3.390 0.000) 4.794 4.886 ( -11.038 -11.038 0.000) 15.610 6.644 ( 1.898 1.898 0.000) 2.684 8.080 ( -6.513 -6.513 0.000) 9.211 8.396 ( 6.850 6.850 0.000) 9.688 9.239 ( -2.690 -2.690 0.000) 3.804 10.000 ( 6.576 6.576 0.000) 9.301 11.501 ( -7.475 -7.475 0.000) 10.572 11.605 ( 4.298 4.298 0.000) 6.078 11.872 ( -4.683 -4.683 0.000) 6.623 12.765 ( -5.926 -5.926 0.000) 8.380 13.085 ( 10.992 10.992 0.000) 15.545 14.708 ( -9.907 -9.907 0.000) 14.011 14.979 ( 5.635 5.635 0.000) 7.969 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 16.018 6.216 0.000) 17.182 0.825 ( 23.307 -7.342 0.000) 24.436 1.704 ( 23.683 17.957 0.000) 29.721 1.899 ( 4.195 11.065 0.000) 11.834 2.074 ( 10.531 2.829 0.000) 10.904 2.079 ( 3.210 3.118 0.000) 4.476 2.324 ( 9.275 0.676 0.000) 9.299 2.409 ( -2.832 -1.949 0.000) 3.438 2.598 ( 2.262 9.981 0.000) 10.234 2.936 ( 14.549 9.025 0.000) 17.120 3.572 ( 9.485 1.244 0.000) 9.566 4.589 ( -18.147 -5.476 0.000) 18.955 6.835 ( 15.674 -12.462 0.000) 20.024 7.866 ( -14.329 -2.119 0.000) 14.484 8.652 ( 18.416 -6.855 0.000) 19.651 9.174 ( -3.591 -6.075 0.000) 7.057 10.146 ( 7.624 6.350 0.000) 9.922 11.350 ( -8.426 -10.821 0.000) 13.715 11.639 ( -1.939 4.163 0.000) 4.592 11.794 ( -3.200 -14.352 0.000) 14.704 12.631 ( -7.986 -9.493 0.000) 12.406 13.370 ( 17.550 15.293 0.000) 23.278 14.448 ( -15.767 -7.498 0.000) 17.459 15.006 ( -1.700 17.183 0.000) 17.266 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 16.607 3.326 0.000) 16.937 1.257 ( 20.120 -6.867 0.000) 21.260 1.983 ( 4.150 11.246 0.000) 11.987 2.046 ( 8.898 5.701 0.000) 10.568 2.180 ( 7.472 6.877 0.000) 10.155 2.197 ( 3.803 2.116 0.000) 4.352 2.377 ( 0.978 -1.381 0.000) 1.692 2.592 ( 14.996 -0.323 0.000) 14.999 2.601 ( -1.809 12.985 0.000) 13.110 3.257 ( 18.302 8.192 0.000) 20.052 3.816 ( 14.755 -0.082 0.000) 14.755 4.236 ( -16.069 -1.360 0.000) 16.126 7.192 ( 19.581 -18.796 0.000) 27.142 7.543 ( -18.323 0.904 0.000) 18.345 9.010 ( 5.917 -16.452 0.000) 17.484 9.172 ( 14.562 -10.949 0.000) 18.219 10.260 ( 3.050 3.667 0.000) 4.769 11.173 ( -9.102 -10.461 0.000) 13.867 11.535 ( -7.730 3.936 0.000) 8.675 11.751 ( -1.227 -23.480 0.000) 23.512 12.446 ( -11.039 -11.652 0.000) 16.051 13.730 ( 18.127 17.366 0.000) 25.103 14.130 ( -15.804 -3.836 0.000) 16.263 14.944 ( -4.208 22.105 0.000) 22.502 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 13.761 1.315 0.000) 13.824 1.600 ( 14.916 -3.277 0.000) 15.271 2.058 ( 3.480 12.268 0.000) 12.752 2.133 ( 2.486 3.296 0.000) 4.128 2.242 ( -0.370 2.129 0.000) 2.161 2.261 ( 2.992 1.236 0.000) 3.237 2.481 ( 5.026 0.769 0.000) 5.085 2.547 ( -1.527 14.492 0.000) 14.572 2.816 ( 6.675 -0.547 0.000) 6.697 3.640 ( 20.075 5.821 0.000) 20.902 4.037 ( -2.998 0.122 0.000) 3.000 4.111 ( 14.480 -0.232 0.000) 14.482 7.168 ( -19.374 4.131 0.000) 19.810 7.564 ( 17.842 -21.385 0.000) 27.850 8.922 ( -8.152 -14.159 0.000) 16.338 9.664 ( 28.121 -23.590 0.000) 36.705 10.234 ( -5.877 -1.743 0.000) 6.130 11.025 ( -5.438 -9.206 0.000) 10.692 11.379 ( -7.392 2.848 0.000) 7.921 11.740 ( -0.157 -30.528 0.000) 30.528 12.198 ( -14.258 -13.059 0.000) 19.335 13.862 ( -10.983 0.114 0.000) 10.984 14.045 ( 13.513 18.514 0.000) 22.921 14.854 ( -4.788 24.698 0.000) 25.157 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 7.584 0.076 0.000) 7.584 1.841 ( 9.707 -1.121 0.000) 9.772 2.114 ( 2.032 13.673 0.000) 13.823 2.167 ( 0.980 3.067 0.000) 3.219 2.232 ( -0.015 3.358 0.000) 3.359 2.313 ( 2.135 0.797 0.000) 2.279 2.428 ( -5.127 8.794 0.000) 10.179 2.627 ( 4.500 4.741 0.000) 6.537 2.878 ( 1.542 -0.254 0.000) 1.562 4.000 ( 15.624 3.415 0.000) 15.993 4.094 ( 6.516 -0.129 0.000) 6.517 4.355 ( 9.971 -0.048 0.000) 9.971 6.816 ( -15.766 7.053 0.000) 17.272 7.870 ( 12.981 -20.825 0.000) 24.539 8.746 ( -8.935 -13.780 0.000) 16.423 10.064 ( -10.018 -8.355 0.000) 13.045 10.204 ( 26.230 -30.696 0.000) 40.377 10.957 ( -1.962 -8.270 0.000) 8.499 11.263 ( -4.534 0.420 0.000) 4.553 11.739 ( -0.024 -35.862 0.000) 35.862 11.898 ( -15.912 -12.796 0.000) 20.419 13.708 ( -5.036 3.043 0.000) 5.884 14.251 ( 7.625 19.469 0.000) 20.909 14.766 ( -3.969 26.848 0.000) 27.140 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 1.898 0.036 0.000) 1.899 1.975 ( 3.668 -1.148 0.000) 3.843 2.135 ( 0.337 14.168 0.000) 14.172 2.176 ( 0.124 2.547 0.000) 2.550 2.252 ( 2.066 5.823 0.000) 6.179 2.331 ( -4.323 8.840 0.000) 9.840 2.342 ( 0.820 0.630 0.000) 1.034 2.685 ( 1.456 3.666 0.000) 3.945 2.911 ( 1.379 -0.255 0.000) 1.403 4.207 ( 3.576 -0.341 0.000) 3.592 4.217 ( 5.855 2.157 0.000) 6.240 4.488 ( 3.487 0.136 0.000) 3.489 6.591 ( -6.313 8.929 0.000) 10.936 8.052 ( 5.044 -18.322 0.000) 19.004 8.612 ( -3.918 -13.060 0.000) 13.635 9.905 ( -4.860 -13.488 0.000) 14.336 10.638 ( 15.501 -38.215 0.000) 41.239 10.935 ( -0.511 -8.127 0.000) 8.143 11.185 ( -3.626 -2.784 0.000) 4.571 11.625 ( -9.509 -7.459 0.000) 12.086 11.738 ( -0.055 -39.070 0.000) 39.070 13.651 ( -1.187 4.312 0.000) 4.472 14.348 ( 2.378 20.100 0.000) 20.240 14.709 ( -1.598 28.452 0.000) 28.497 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 11.663 11.663 0.000) 16.493 0.872 ( 12.098 12.098 0.000) 17.109 2.032 ( 14.326 14.326 0.000) 20.260 2.099 ( 5.951 5.951 0.000) 8.416 2.148 ( 4.119 4.119 0.000) 5.825 2.207 ( 11.290 11.290 0.000) 15.966 2.358 ( 4.421 4.421 0.000) 6.253 2.367 ( -2.018 -2.018 0.000) 2.853 2.804 ( 8.941 8.941 0.000) 12.645 3.166 ( 13.901 13.901 0.000) 19.659 3.641 ( 6.712 6.712 0.000) 9.492 4.425 ( -11.117 -11.117 0.000) 15.721 6.687 ( -1.043 -1.043 0.000) 1.475 7.758 ( -9.291 -9.291 0.000) 13.139 8.593 ( 2.359 2.359 0.000) 3.337 9.018 ( -9.091 -9.091 0.000) 12.856 10.276 ( 5.715 5.715 0.000) 8.083 11.116 ( -11.862 -11.862 0.000) 16.776 11.517 ( -13.652 -13.652 0.000) 19.306 11.673 ( -1.748 -1.748 0.000) 2.472 12.419 ( -11.870 -11.870 0.000) 16.787 13.733 ( 20.653 20.653 0.000) 29.207 14.254 ( -11.531 -11.531 0.000) 16.308 15.268 ( 8.547 8.547 0.000) 12.087 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 13.445 7.465 0.000) 15.378 1.209 ( 19.891 3.364 0.000) 20.174 2.187 ( 3.339 8.098 0.000) 8.759 2.198 ( 4.924 6.206 0.000) 7.922 2.274 ( 4.159 2.975 0.000) 5.113 2.314 ( 1.779 12.885 0.000) 13.007 2.367 ( 4.800 0.368 0.000) 4.814 2.586 ( 14.752 0.092 0.000) 14.753 2.892 ( 0.200 14.299 0.000) 14.300 3.467 ( 16.524 12.342 0.000) 20.625 3.846 ( 13.628 4.258 0.000) 14.277 4.187 ( -11.691 -3.775 0.000) 12.286 6.778 ( 9.170 -20.798 0.000) 22.730 7.530 ( -13.180 -3.350 0.000) 13.599 8.681 ( 0.381 -13.247 0.000) 13.253 8.897 ( 2.360 -16.818 0.000) 16.982 10.321 ( -2.420 1.428 0.000) 2.810 10.904 ( -9.443 -15.925 0.000) 18.514 11.274 ( -10.720 -23.635 0.000) 25.953 11.568 ( -8.309 -1.551 0.000) 8.453 12.167 ( -13.977 -16.289 0.000) 21.464 14.032 ( -10.352 -5.398 0.000) 11.675 14.134 ( 19.454 22.279 0.000) 29.578 15.356 ( 1.251 17.581 0.000) 17.625 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 11.373 4.080 0.000) 12.083 1.583 ( 17.312 2.426 0.000) 17.481 2.234 ( 1.417 6.246 0.000) 6.405 2.287 ( 3.540 2.940 0.000) 4.602 2.295 ( 0.943 3.351 0.000) 3.482 2.356 ( 3.448 14.791 0.000) 15.188 2.498 ( 5.548 0.953 0.000) 5.629 2.815 ( 7.498 1.352 0.000) 7.619 2.849 ( -3.492 14.615 0.000) 15.027 3.796 ( 16.685 9.506 0.000) 19.203 4.035 ( -2.463 -0.412 0.000) 2.497 4.130 ( 14.257 2.968 0.000) 14.563 7.008 ( 13.706 -33.470 0.000) 36.167 7.260 ( -14.006 4.138 0.000) 14.605 8.551 ( -9.313 -21.847 0.000) 23.749 9.137 ( 17.075 -27.552 0.000) 32.415 10.147 ( -15.075 -7.893 0.000) 17.016 10.764 ( -4.908 -17.418 0.000) 18.096 11.106 ( -6.587 -31.207 0.000) 31.894 11.385 ( -9.569 -2.919 0.000) 10.004 11.872 ( -15.979 -19.734 0.000) 25.392 13.871 ( -5.826 1.369 0.000) 5.984 14.468 ( 14.321 22.884 0.000) 26.996 15.345 ( -1.778 22.834 0.000) 22.903 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 6.370 1.627 0.000) 6.575 1.862 ( 10.851 3.700 0.000) 11.465 2.243 ( -0.046 4.440 0.000) 4.440 2.334 ( 1.751 1.331 0.000) 2.200 2.335 ( 2.816 6.648 0.000) 7.220 2.441 ( 4.101 17.891 0.000) 18.355 2.549 ( -0.553 3.581 0.000) 3.623 2.795 ( -1.369 10.998 0.000) 11.083 2.890 ( 1.569 2.426 0.000) 2.889 4.086 ( 5.939 -0.762 0.000) 5.987 4.097 ( 13.272 6.214 0.000) 14.655 4.371 ( 9.898 2.249 0.000) 10.150 7.003 ( -11.631 11.330 0.000) 16.237 7.297 ( 15.232 -36.379 0.000) 39.439 8.377 ( -7.829 -22.912 0.000) 24.212 9.480 ( 16.702 -40.120 0.000) 43.457 9.786 ( -19.958 -20.590 0.000) 28.675 10.697 ( -2.265 -18.798 0.000) 18.934 11.005 ( -3.934 -35.131 0.000) 35.350 11.215 ( -7.702 -5.599 0.000) 9.522 11.566 ( -14.339 -20.982 0.000) 25.414 13.800 ( -1.785 6.706 0.000) 6.940 14.689 ( 8.250 23.225 0.000) 24.647 15.304 ( -2.081 25.586 0.000) 25.670 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 1.760 0.537 0.000) 1.841 2.003 ( 3.638 4.254 0.000) 5.598 2.242 ( -0.038 4.022 0.000) 4.022 2.359 ( 0.731 1.080 0.000) 1.304 2.391 ( 2.418 7.823 0.000) 8.188 2.490 ( 0.994 20.484 0.000) 20.509 2.504 ( -2.652 7.842 0.000) 8.278 2.789 ( 0.203 6.749 0.000) 6.753 2.917 ( 1.113 1.628 0.000) 1.972 4.192 ( 3.450 -1.239 0.000) 3.666 4.284 ( 5.154 4.715 0.000) 6.985 4.503 ( 3.446 1.733 0.000) 3.857 6.836 ( -4.696 15.569 0.000) 16.262 7.550 ( 8.429 -31.700 0.000) 32.802 8.266 ( -3.070 -21.207 0.000) 21.428 9.458 ( -10.631 -32.855 0.000) 34.533 9.737 ( 7.913 -50.708 0.000) 51.321 10.670 ( -0.627 -19.429 0.000) 19.439 10.951 ( -1.505 -37.050 0.000) 37.080 11.088 ( -4.441 -7.357 0.000) 8.594 11.363 ( -5.359 -19.283 0.000) 20.014 13.785 ( -0.185 9.386 0.000) 9.388 14.794 ( 2.633 23.441 0.000) 23.588 15.274 ( -0.863 26.833 0.000) 26.847 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 9.478 9.478 0.000) 13.404 1.389 ( 14.084 14.084 0.000) 19.917 2.279 ( 3.357 3.357 0.000) 4.748 2.317 ( 1.852 1.852 0.000) 2.619 2.324 ( 4.442 4.442 0.000) 6.282 2.405 ( 4.487 4.487 0.000) 6.345 2.528 ( 3.888 3.888 0.000) 5.498 2.681 ( 12.693 12.693 0.000) 17.951 3.075 ( 3.711 3.711 0.000) 5.248 3.722 ( 13.723 13.723 0.000) 19.407 4.006 ( 11.473 11.473 0.000) 16.225 4.093 ( -5.302 -5.302 0.000) 7.499 6.448 ( -11.829 -11.829 0.000) 16.729 7.406 ( -8.014 -8.014 0.000) 11.333 8.521 ( -15.942 -15.942 0.000) 22.546 8.582 ( -2.458 -2.458 0.000) 3.476 10.272 ( -8.067 -8.067 0.000) 11.408 10.580 ( -16.503 -16.503 0.000) 23.339 10.858 ( -18.043 -18.043 0.000) 25.516 11.466 ( -8.511 -8.511 0.000) 12.036 11.820 ( -19.053 -19.053 0.000) 26.945 13.947 ( -2.765 -2.765 0.000) 3.910 14.554 ( 19.847 19.847 0.000) 28.068 15.606 ( 8.294 8.294 0.000) 11.730 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 8.048 5.698 0.000) 9.861 1.705 ( 16.635 9.820 0.000) 19.317 2.331 ( 1.933 1.998 0.000) 2.780 2.340 ( 0.186 4.343 0.000) 4.347 2.387 ( 3.584 5.698 0.000) 6.732 2.517 ( 5.421 1.044 0.000) 5.521 2.594 ( 4.743 7.660 0.000) 9.010 2.928 ( 10.140 11.217 0.000) 15.121 3.069 ( -3.122 7.231 0.000) 7.876 3.989 ( 13.122 9.885 0.000) 16.429 4.018 ( -1.223 -1.271 0.000) 1.763 4.249 ( 12.332 8.976 0.000) 15.253 6.347 ( 2.009 -31.404 0.000) 31.468 7.274 ( -4.785 -3.603 0.000) 5.990 8.161 ( -17.274 -16.831 0.000) 24.118 8.661 ( 6.014 -19.285 0.000) 20.201 9.919 ( -27.542 -14.794 0.000) 31.264 10.328 ( -8.884 -27.778 0.000) 29.164 10.587 ( -10.152 -21.221 0.000) 23.525 11.261 ( -11.645 -9.409 0.000) 14.971 11.435 ( -19.762 -24.807 0.000) 31.716 13.931 ( 0.940 4.775 0.000) 4.866 14.891 ( 14.301 19.588 0.000) 24.253 15.704 ( 2.387 13.741 0.000) 13.947 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 4.336 2.910 0.000) 5.221 1.988 ( 11.382 9.002 0.000) 14.512 2.333 ( -0.589 4.629 0.000) 4.666 2.362 ( 1.359 1.427 0.000) 1.970 2.468 ( 4.311 6.351 0.000) 7.676 2.596 ( 2.500 1.480 0.000) 2.905 2.712 ( 6.583 8.350 0.000) 10.633 2.992 ( -3.941 8.542 0.000) 9.407 3.049 ( 2.596 14.929 0.000) 15.153 4.063 ( 5.010 -1.586 0.000) 5.255 4.228 ( 11.056 6.683 0.000) 12.919 4.458 ( 8.411 6.546 0.000) 10.658 6.530 ( 16.048 -39.003 0.000) 42.175 7.211 ( -2.450 8.046 0.000) 8.410 7.898 ( -8.560 -24.519 0.000) 25.970 8.755 ( 2.717 -31.034 0.000) 31.153 9.288 ( -34.844 -28.184 0.000) 44.816 10.203 ( -3.991 -31.637 0.000) 31.888 10.429 ( -6.538 -24.616 0.000) 25.469 11.040 ( -10.403 -14.812 0.000) 18.100 11.083 ( -14.946 -25.517 0.000) 29.572 13.968 ( 2.378 10.114 0.000) 10.390 15.111 ( 8.223 19.251 0.000) 20.933 15.722 ( 0.010 16.972 0.000) 16.972 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 1.197 1.690 0.000) 2.070 2.135 ( 3.726 8.870 0.000) 9.621 2.323 ( -0.335 4.021 0.000) 4.035 2.383 ( 0.635 1.253 0.000) 1.405 2.538 ( 2.252 6.770 0.000) 7.135 2.618 ( 0.108 3.508 0.000) 3.510 2.814 ( 3.030 8.989 0.000) 9.486 2.936 ( -1.542 8.053 0.000) 8.200 3.066 ( 0.051 16.787 0.000) 16.787 4.157 ( 3.204 -2.301 0.000) 3.945 4.395 ( 5.038 6.345 0.000) 8.102 4.565 ( 2.586 4.618 0.000) 5.293 6.882 ( 14.911 -34.185 0.000) 37.296 7.164 ( -1.846 16.351 0.000) 16.455 7.828 ( -0.176 -22.159 0.000) 22.160 8.683 ( -21.551 -42.835 0.000) 47.951 8.764 ( -0.792 -45.971 0.000) 45.978 10.165 ( -0.382 -32.030 0.000) 32.032 10.330 ( -3.135 -27.961 0.000) 28.136 10.875 ( -4.780 -30.503 0.000) 30.875 10.895 ( -4.779 -12.241 0.000) 13.141 14.006 ( 1.143 12.675 0.000) 12.727 15.216 ( 2.634 19.066 0.000) 19.247 15.718 ( -0.224 18.401 0.000) 18.403 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 4.990 4.990 0.000) 7.057 1.946 ( 13.911 13.911 0.000) 19.673 2.363 ( 1.361 1.361 0.000) 1.924 2.418 ( 2.932 2.932 0.000) 4.146 2.468 ( 2.642 2.642 0.000) 3.737 2.559 ( 3.543 3.543 0.000) 5.011 2.712 ( 6.080 6.080 0.000) 8.599 3.142 ( 1.096 1.096 0.000) 1.550 3.188 ( 13.041 13.041 0.000) 18.442 3.997 ( -0.300 -0.300 0.000) 0.424 4.170 ( 8.358 8.358 0.000) 11.820 4.444 ( 9.901 9.901 0.000) 14.002 5.895 ( -12.189 -12.189 0.000) 17.237 7.178 ( -3.155 -3.155 0.000) 4.462 7.829 ( -18.447 -18.447 0.000) 26.089 8.446 ( -3.874 -3.874 0.000) 5.479 9.571 ( -27.047 -27.047 0.000) 38.251 9.726 ( -25.770 -25.770 0.000) 36.444 10.246 ( -14.781 -14.781 0.000) 20.904 10.917 ( -26.940 -26.940 0.000) 38.099 11.041 ( -12.726 -12.726 0.000) 17.998 14.048 ( 6.796 6.796 0.000) 9.610 15.219 ( 13.791 13.791 0.000) 19.503 15.895 ( 6.365 6.365 0.000) 9.002 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.880 3.432 0.000) 4.480 2.195 ( 10.097 11.213 0.000) 15.089 2.388 ( 1.197 1.286 0.000) 1.757 2.420 ( -1.480 4.135 0.000) 4.391 2.549 ( 4.974 0.778 0.000) 5.035 2.626 ( 2.766 2.717 0.000) 3.878 2.843 ( 6.715 6.722 0.000) 9.501 3.136 ( -1.230 6.749 0.000) 6.860 3.385 ( 6.579 17.212 0.000) 18.426 4.029 ( 3.650 -1.584 0.000) 3.979 4.336 ( 9.416 4.151 0.000) 10.290 4.607 ( 6.238 7.927 0.000) 10.087 5.916 ( 13.688 -20.198 0.000) 24.399 7.237 ( 9.960 -5.068 0.000) 11.175 7.483 ( -15.256 -17.493 0.000) 23.211 8.366 ( -7.814 -7.952 0.000) 11.148 8.773 ( -46.636 -22.957 0.000) 51.981 9.475 ( -6.030 -42.219 0.000) 42.647 9.985 ( -12.072 -21.744 0.000) 24.870 10.437 ( -20.205 -35.187 0.000) 40.576 10.796 ( -11.548 -14.167 0.000) 18.277 14.176 ( 5.708 10.529 0.000) 11.977 15.429 ( 7.846 13.280 0.000) 15.425 15.974 ( 2.239 9.183 0.000) 9.452 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.902 3.165 0.000) 3.291 2.321 ( 3.241 8.627 0.000) 9.216 2.390 ( -1.316 2.785 0.000) 3.081 2.406 ( 0.540 1.144 0.000) 1.265 2.630 ( 2.750 0.671 0.000) 2.831 2.659 ( 0.519 3.407 0.000) 3.447 2.944 ( 2.936 6.741 0.000) 7.353 3.113 ( -0.739 10.411 0.000) 10.437 3.455 ( 1.284 19.905 0.000) 19.946 4.107 ( 2.874 -2.670 0.000) 3.923 4.514 ( 6.771 5.604 0.000) 8.789 4.674 ( 0.770 6.019 0.000) 6.068 6.328 ( 22.045 -19.483 0.000) 29.421 7.261 ( -5.769 -13.354 0.000) 14.546 7.563 ( 20.094 -2.192 0.000) 20.214 7.919 ( -33.592 -32.665 0.000) 46.855 8.083 ( -19.407 -17.407 0.000) 26.070 9.429 ( 0.167 -42.811 0.000) 42.812 9.793 ( -6.249 -27.727 0.000) 28.422 10.182 ( -5.857 -39.849 0.000) 40.277 10.623 ( -5.119 -15.003 0.000) 15.852 14.256 ( 2.188 12.245 0.000) 12.438 15.530 ( 2.505 12.996 0.000) 13.235 15.998 ( 0.474 10.575 0.000) 10.585 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 2.840 2.840 0.000) 4.016 2.359 ( 4.055 4.055 0.000) 5.734 2.411 ( 1.023 1.023 0.000) 1.446 2.468 ( -0.922 -0.922 0.000) 1.304 2.570 ( 4.677 4.677 0.000) 6.615 2.686 ( 2.661 2.661 0.000) 3.763 2.985 ( 7.163 7.163 0.000) 10.130 3.261 ( 5.530 5.530 0.000) 7.821 3.673 ( 11.147 11.147 0.000) 15.764 4.016 ( 0.794 0.794 0.000) 1.122 4.435 ( 7.844 7.844 0.000) 11.094 4.739 ( 4.919 4.919 0.000) 6.956 5.811 ( 8.963 8.963 0.000) 12.676 7.127 ( -9.436 -9.436 0.000) 13.344 7.238 ( -0.161 -0.161 0.000) 0.228 8.317 ( -33.890 -33.890 0.000) 47.927 8.320 ( -2.253 -2.253 0.000) 3.187 8.692 ( -26.030 -26.030 0.000) 36.812 9.571 ( -20.087 -20.087 0.000) 28.408 9.759 ( -31.200 -31.200 0.000) 44.124 10.525 ( -12.731 -12.731 0.000) 18.005 14.359 ( 7.716 7.716 0.000) 10.912 15.631 ( 7.476 7.476 0.000) 10.573 16.099 ( 4.048 4.048 0.000) 5.725 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 1.117 3.348 0.000) 3.529 2.389 ( 0.582 -0.446 0.000) 0.733 2.426 ( 0.402 0.795 0.000) 0.890 2.429 ( -1.914 -0.944 0.000) 2.134 2.663 ( 2.810 4.392 0.000) 5.214 2.723 ( 1.121 2.525 0.000) 2.763 3.091 ( 3.028 7.612 0.000) 8.192 3.335 ( 1.880 11.341 0.000) 11.496 3.798 ( 2.350 14.605 0.000) 14.793 4.060 ( 2.433 -1.894 0.000) 3.083 4.629 ( 9.079 6.741 0.000) 11.308 4.779 ( -0.897 4.291 0.000) 4.383 6.196 ( 25.447 6.437 0.000) 26.249 6.949 ( -5.379 -14.351 0.000) 15.326 7.454 ( 16.392 -2.214 0.000) 16.541 7.459 ( -40.249 -14.345 0.000) 42.729 8.123 ( -16.363 11.143 0.000) 19.796 8.523 ( -0.361 -48.423 0.000) 48.424 9.250 ( -10.485 -26.881 0.000) 28.854 9.352 ( -9.087 -43.532 0.000) 44.470 10.336 ( -5.534 -13.506 0.000) 14.596 14.464 ( 2.805 8.608 0.000) 9.054 15.727 ( 2.377 7.274 0.000) 7.653 16.147 ( 1.084 5.033 0.000) 5.148 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 1.426 1.426 0.000) 2.017 2.369 ( -0.673 -0.673 0.000) 0.952 2.384 ( -2.116 -2.116 0.000) 2.993 2.436 ( 0.282 0.282 0.000) 0.399 2.743 ( 2.377 2.377 0.000) 3.362 2.756 ( 0.927 0.927 0.000) 1.311 3.205 ( 3.293 3.293 0.000) 4.657 3.506 ( 5.003 5.003 0.000) 7.076 3.998 ( 4.658 4.658 0.000) 6.587 4.040 ( 0.350 0.350 0.000) 0.494 4.766 ( 5.893 5.893 0.000) 8.334 4.826 ( 0.103 0.103 0.000) 0.145 6.553 ( 27.344 27.344 0.000) 38.671 6.750 ( -5.379 -5.379 0.000) 7.607 7.243 ( -16.532 -16.532 0.000) 23.380 7.603 ( 14.466 14.466 0.000) 20.458 7.685 ( -27.007 -27.007 0.000) 38.194 8.275 ( -0.291 -0.291 0.000) 0.411 8.601 ( -25.502 -25.502 0.000) 36.065 8.824 ( -13.512 -13.512 0.000) 19.108 10.136 ( -5.860 -5.860 0.000) 8.287 14.580 ( 3.073 3.073 0.000) 4.346 15.819 ( 2.309 2.309 0.000) 3.265 16.208 ( 1.435 1.435 0.000) 2.029 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -0.000 0.000 14.626) 14.626 0.346 ( 0.000 0.000 14.626) 14.626 0.616 ( 0.000 0.000 26.332) 26.332 1.605 ( -0.000 0.000 -5.411) 5.411 1.605 ( -0.000 0.000 -5.411) 5.411 2.025 ( 0.000 0.000 1.338) 1.338 2.025 ( 0.000 0.000 1.338) 1.338 2.514 ( 0.000 0.000 0.166) 0.166 2.514 ( 0.000 0.000 0.166) 0.166 2.926 ( -0.000 -0.000 -16.339) 16.339 3.572 ( -0.000 -0.000 9.160) 9.160 5.158 ( 0.000 0.000 -0.024) 0.024 6.612 ( -0.000 -0.000 0.882) 0.882 6.612 ( 0.000 0.000 0.882) 0.882 8.204 ( 0.000 0.000 -0.988) 0.988 8.204 ( 0.000 0.000 -0.988) 0.988 9.287 ( 0.000 0.000 0.524) 0.524 11.659 ( 0.000 0.000 -0.199) 0.199 11.952 ( 0.000 0.000 0.701) 0.701 11.952 ( 0.000 0.000 0.701) 0.701 12.877 ( -0.000 -0.000 -0.375) 0.375 12.877 ( 0.000 0.000 -0.375) 0.375 14.774 ( 0.000 0.000 1.143) 1.143 14.912 ( 0.000 0.000 -0.550) 0.550 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 6.595 0.000 14.702) 16.114 0.622 ( 21.051 0.000 7.681) 22.409 0.881 ( 27.009 0.000 8.620) 28.351 1.642 ( 3.555 0.000 -5.017) 6.148 1.759 ( 14.047 0.000 -3.573) 14.494 2.035 ( 0.954 0.000 1.307) 1.618 2.113 ( 5.857 0.000 -1.068) 5.954 2.505 ( -0.947 0.000 0.128) 0.956 2.585 ( -10.370 0.000 0.552) 10.385 2.622 ( 7.769 0.000 1.455) 7.904 3.461 ( 0.423 0.000 4.174) 4.195 5.009 ( -13.648 0.000 0.883) 13.676 6.722 ( 10.897 0.000 0.877) 10.932 8.127 ( -6.964 0.000 0.096) 6.964 8.344 ( 14.037 0.000 -0.964) 14.070 8.483 ( 86.600 0.000 -60.945) 105.896 9.277 ( -0.916 0.000 0.700) 1.153 11.594 ( -5.859 0.000 -0.108) 5.860 11.960 ( 0.848 0.000 0.595) 1.035 12.098 ( 7.249 0.000 17.298) 18.755 12.844 ( -3.408 0.000 -0.287) 3.420 12.908 ( 6.069 0.000 -3.055) 6.795 14.607 ( -9.486 0.000 -9.158) 13.185 14.802 ( -10.780 0.000 -0.570) 10.795 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 13.504 0.000 6.697) 15.074 1.034 ( 19.921 0.000 3.853) 20.290 1.442 ( 27.329 0.000 -1.693) 27.382 1.730 ( 5.094 0.000 -3.999) 6.476 2.060 ( 1.544 0.000 1.210) 1.961 2.069 ( 14.363 0.000 1.199) 14.413 2.220 ( 6.788 0.000 -3.644) 7.704 2.477 ( -1.851 0.000 0.017) 1.852 2.516 ( 2.641 0.000 2.675) 3.759 2.859 ( 13.938 0.000 1.005) 13.974 3.554 ( 8.859 0.000 -0.641) 8.882 4.663 ( -20.267 0.000 1.676) 20.337 7.016 ( 18.418 0.000 0.853) 18.438 7.910 ( -14.747 0.000 2.420) 14.944 8.733 ( 24.973 0.000 -0.882) 24.989 9.249 ( -1.121 0.000 0.830) 1.395 9.555 ( 33.028 0.000 -31.927) 45.937 11.442 ( -9.344 0.000 -0.814) 9.380 11.986 ( 1.807 0.000 0.308) 1.833 12.037 ( -12.452 0.000 27.662) 30.336 12.744 ( -6.785 0.000 -0.054) 6.786 13.181 ( 19.579 0.000 -1.998) 19.680 14.500 ( -8.076 0.000 -12.880) 15.203 14.527 ( -10.715 0.000 -6.815) 12.698 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 16.778 0.000 2.680) 16.990 1.385 ( 15.945 0.000 2.001) 16.070 1.829 ( 4.759 0.000 -2.665) 5.455 1.885 ( 17.063 0.000 -6.804) 18.370 2.092 ( 1.644 0.000 1.041) 1.945 2.227 ( 4.602 0.000 2.837) 5.406 2.375 ( 4.818 0.000 -3.463) 5.933 2.433 ( -2.686 0.000 -0.148) 2.690 2.684 ( 14.058 0.000 6.349) 15.425 3.161 ( 17.277 0.000 -1.184) 17.317 3.794 ( 14.787 0.000 -2.098) 14.935 4.279 ( -17.131 0.000 2.376) 17.295 7.407 ( 20.664 0.000 0.795) 20.679 7.563 ( -20.289 0.000 2.627) 20.459 9.205 ( -3.817 0.000 1.818) 4.228 9.289 ( 31.109 0.000 -0.725) 31.117 10.013 ( 15.535 0.000 -14.307) 21.119 11.249 ( -9.626 0.000 -1.474) 9.738 11.717 ( -17.956 0.000 16.299) 24.251 12.031 ( 2.743 0.000 -0.080) 2.744 12.578 ( -10.175 0.000 0.246) 10.178 13.567 ( 18.158 0.000 2.350) 18.309 14.163 ( -17.273 0.000 -0.139) 17.273 14.506 ( -0.226 0.000 -13.990) 13.992 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 15.121 0.000 2.233) 15.285 1.659 ( 12.152 0.000 0.816) 12.180 1.911 ( 3.567 0.000 -1.282) 3.790 2.113 ( 7.032 0.000 -6.059) 9.283 2.122 ( 1.368 0.000 0.817) 1.593 2.288 ( 1.452 0.000 1.089) 1.815 2.373 ( -3.439 0.000 -0.326) 3.455 2.431 ( 2.277 0.000 -2.758) 3.577 2.927 ( 8.178 0.000 7.698) 11.231 3.525 ( 18.750 0.000 -4.461) 19.273 4.072 ( 0.401 0.000 2.237) 2.272 4.095 ( 12.302 0.000 -1.304) 12.371 7.140 ( -22.152 0.000 1.189) 22.184 7.791 ( 17.896 0.000 0.701) 17.910 9.080 ( -9.135 0.000 1.182) 9.211 9.918 ( 32.490 0.000 -0.496) 32.494 10.180 ( 1.695 0.000 -5.103) 5.377 11.101 ( -4.857 0.000 -0.938) 4.947 11.404 ( -12.786 0.000 5.323) 13.850 12.090 ( 3.174 0.000 -0.473) 3.209 12.346 ( -13.654 0.000 0.521) 13.664 13.783 ( -3.369 0.000 -2.439) 4.159 13.951 ( 3.113 0.000 5.449) 6.276 14.486 ( -1.759 0.000 -6.408) 6.645 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 8.696 0.000 3.390) 9.333 1.864 ( 8.863 0.000 -0.023) 8.863 1.967 ( 2.185 0.000 -0.106) 2.188 2.144 ( 0.876 0.000 0.598) 1.061 2.186 ( 0.936 0.000 -1.797) 2.026 2.299 ( -4.009 0.000 -0.444) 4.033 2.306 ( 1.047 0.000 -0.003) 1.047 2.474 ( 2.128 0.000 -6.997) 7.313 3.007 ( 1.785 0.000 8.002) 8.199 3.842 ( 12.885 0.000 -7.448) 14.883 4.180 ( 9.787 0.000 4.224) 10.659 4.340 ( 10.179 0.000 -1.378) 10.272 6.733 ( -18.323 0.000 -0.909) 18.346 8.085 ( 11.780 0.000 0.598) 11.795 8.869 ( -11.146 0.000 -1.243) 11.215 10.122 ( -5.746 0.000 -1.536) 5.948 10.535 ( 30.033 0.000 -0.252) 30.034 11.054 ( -0.617 0.000 1.480) 1.603 11.233 ( -5.059 0.000 -0.463) 5.080 12.041 ( -16.939 0.000 0.597) 16.949 12.151 ( 2.423 0.000 -0.671) 2.514 13.653 ( -5.074 0.000 -1.673) 5.343 14.072 ( 4.281 0.000 2.611) 5.014 14.449 ( -1.621 0.000 0.312) 1.651 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 1.916 0.000 4.409) 4.807 1.988 ( 1.788 0.000 -0.019) 1.788 2.009 ( 3.587 0.000 0.009) 3.587 2.155 ( 0.210 0.000 0.470) 0.515 2.183 ( -0.399 0.000 0.440) 0.594 2.225 ( -2.999 0.000 -0.399) 3.025 2.326 ( 0.685 0.000 -0.818) 1.067 2.510 ( 1.167 0.000 -8.886) 8.963 3.038 ( 1.194 0.000 7.430) 7.525 4.016 ( 4.618 0.000 -8.270) 9.472 4.342 ( 4.921 0.000 4.339) 6.561 4.476 ( 3.548 0.000 -0.959) 3.675 6.471 ( -7.384 0.000 -2.413) 7.768 8.242 ( 4.068 0.000 0.529) 4.102 8.699 ( -5.009 0.000 -3.445) 6.079 10.023 ( -3.152 0.000 -0.569) 3.203 11.054 ( 0.189 0.000 3.397) 3.402 11.059 ( 21.371 0.000 -0.197) 21.372 11.179 ( -1.109 0.000 -2.318) 2.570 11.690 ( -16.820 0.000 0.837) 16.841 12.188 ( 1.041 0.000 -0.885) 1.367 13.599 ( -0.945 0.000 -0.825) 1.254 14.106 ( 0.145 0.000 -1.087) 1.096 14.432 ( -0.202 0.000 5.115) 5.119 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 8.381 8.381 8.986) 14.874 0.569 ( 4.660 4.660 12.573) 14.195 1.227 ( 23.915 23.915 2.135) 33.888 1.746 ( 6.699 6.699 -6.225) 11.336 1.823 ( 9.179 9.179 -0.604) 12.995 2.065 ( 2.367 2.367 2.065) 3.932 2.158 ( 3.817 3.817 -1.799) 5.691 2.480 ( -3.366 -3.366 -0.054) 4.760 2.575 ( 1.063 1.063 0.782) 1.694 2.704 ( 9.221 9.221 0.370) 13.046 3.470 ( 1.819 1.819 2.022) 3.272 4.902 ( -10.661 -10.661 1.214) 15.126 6.664 ( 2.251 2.251 1.611) 3.568 8.072 ( -6.302 -6.302 -0.672) 8.937 8.411 ( 7.961 7.961 1.172) 11.320 9.093 ( 40.470 40.470 -48.203) 74.828 9.248 ( -2.596 -2.596 0.784) 3.755 11.508 ( -7.225 -7.225 0.488) 10.229 11.860 ( -5.403 -5.403 -0.904) 7.694 12.183 ( 0.689 0.689 29.130) 29.146 12.767 ( -5.661 -5.661 0.090) 8.007 13.049 ( 13.220 13.220 -3.607) 19.041 14.646 ( 2.694 2.694 -19.051) 19.429 14.704 ( -9.037 -9.037 -1.281) 12.845 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 12.767 4.819 5.268) 14.628 0.890 ( 20.528 -6.293 5.112) 22.071 1.677 ( 20.605 16.621 -2.215) 26.566 1.847 ( 4.930 10.604 -4.610) 12.570 2.082 ( 11.878 2.445 1.858) 12.269 2.124 ( 4.327 4.874 1.839) 6.772 2.248 ( 6.622 2.708 -3.869) 8.133 2.433 ( -0.875 -2.318 1.439) 2.865 2.616 ( 2.928 7.492 0.433) 8.055 2.944 ( 14.143 8.620 0.539) 16.571 3.563 ( 8.267 1.236 -0.653) 8.384 4.615 ( -17.634 -5.100 1.969) 18.462 6.854 ( 15.402 -11.727 1.555) 19.421 7.882 ( -12.985 -3.380 1.185) 13.470 8.664 ( 17.585 -4.931 0.965) 18.288 9.188 ( -3.194 -6.222 1.113) 7.082 9.729 ( 24.605 14.808 -26.589) 39.137 11.344 ( -9.410 -9.246 -0.022) 13.192 11.773 ( -3.507 -14.982 -1.045) 15.423 12.055 ( -12.553 -1.493 26.301) 29.181 12.637 ( -7.721 -9.102 0.535) 11.947 13.394 ( 20.391 18.112 2.291) 27.369 14.444 ( -15.552 -7.444 -0.367) 17.245 14.718 ( 3.075 17.036 -22.563) 28.438 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 15.968 3.046 2.366) 16.428 1.283 ( 18.729 -6.337 2.126) 19.886 1.943 ( 4.886 10.345 -3.127) 11.861 1.991 ( 10.902 7.691 -3.919) 13.905 2.171 ( 2.031 6.444 0.705) 6.793 2.257 ( 5.876 3.306 2.496) 7.190 2.360 ( 2.161 -0.749 -1.548) 2.761 2.491 ( 4.420 4.731 -3.470) 7.345 2.720 ( 9.600 4.324 5.526) 11.891 3.243 ( 16.605 8.179 -1.214) 18.550 3.794 ( 14.600 0.340 -1.708) 14.704 4.270 ( -15.798 -1.092 2.565) 16.042 7.205 ( 19.256 -18.494 1.053) 26.719 7.572 ( -18.388 0.437 2.262) 18.532 9.009 ( 7.233 -17.057 -0.067) 18.527 9.191 ( 12.888 -10.039 1.512) 16.407 10.083 ( 11.639 5.986 -12.643) 18.197 11.152 ( -9.450 -9.542 -1.052) 13.471 11.701 ( -8.011 -12.341 5.324) 15.647 11.778 ( -10.026 -10.530 8.159) 16.672 12.456 ( -10.926 -11.231 0.810) 15.690 13.785 ( 18.232 18.805 5.064) 26.677 14.131 ( -15.092 -3.639 0.140) 15.525 14.761 ( 1.100 22.062 -15.357) 26.903 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 14.259 1.354 2.273) 14.502 1.606 ( 14.132 -3.325 0.473) 14.525 2.031 ( 4.149 10.419 -1.912) 11.376 2.136 ( 4.883 4.505 -1.194) 6.750 2.194 ( 0.522 4.162 -0.799) 4.270 2.307 ( 0.458 1.741 1.810) 2.553 2.438 ( 4.641 1.904 -3.166) 5.932 2.494 ( -2.552 10.508 -3.263) 11.295 2.920 ( 7.450 -0.584 7.183) 10.365 3.587 ( 17.637 6.234 -4.083) 19.147 4.073 ( 1.832 0.061 1.925) 2.658 4.097 ( 10.906 0.457 -0.482) 10.926 7.184 ( -20.492 4.157 1.231) 20.946 7.572 ( 17.604 -21.472 0.616) 27.773 8.927 ( -8.882 -15.102 0.351) 17.524 9.664 ( 27.830 -23.026 0.075) 36.121 10.174 ( -2.235 -1.271 -4.715) 5.371 11.012 ( -4.286 -8.986 -0.819) 9.990 11.442 ( -12.322 2.178 4.877) 13.430 11.728 ( -0.403 -30.417 -0.936) 30.434 12.210 ( -14.222 -12.791 0.884) 19.148 13.845 ( -10.177 1.713 -1.100) 10.378 14.122 ( 12.471 18.135 6.394) 22.919 14.761 ( -1.004 23.917 -8.002) 25.240 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 8.231 -0.089 3.312) 8.873 1.834 ( 9.183 -1.478 -0.544) 9.317 2.102 ( 2.929 11.438 -0.763) 11.832 2.186 ( 0.124 4.927 1.260) 5.087 2.211 ( 1.761 3.094 -1.426) 3.835 2.321 ( 1.021 1.596 0.537) 1.969 2.411 ( -4.518 7.867 -1.426) 9.184 2.519 ( 2.864 5.807 -6.572) 9.226 2.995 ( 1.755 -1.092 7.333) 7.618 3.886 ( 12.216 4.447 -6.479) 14.526 4.177 ( 9.400 -0.400 3.915) 10.190 4.342 ( 10.245 0.339 -1.047) 10.304 6.806 ( -17.095 7.191 -0.803) 18.564 7.874 ( 12.843 -21.134 0.333) 24.733 8.727 ( -10.353 -13.986 -1.451) 17.462 10.044 ( -8.976 -8.435 -1.588) 12.419 10.201 ( 26.068 -30.614 -0.222) 40.210 10.973 ( -0.433 -8.511 1.292) 8.619 11.265 ( -6.108 1.120 0.211) 6.213 11.724 ( -0.179 -35.640 -1.074) 35.656 11.909 ( -15.927 -12.896 0.843) 20.511 13.697 ( -4.828 3.518 -0.840) 6.033 14.311 ( 6.589 20.709 4.967) 22.293 14.733 ( -1.434 24.922 -2.827) 25.123 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 2.038 -0.529 3.958) 4.484 1.960 ( 3.451 -1.518 -1.090) 3.925 2.141 ( 1.003 13.341 0.377) 13.384 2.182 ( -0.195 2.914 0.507) 2.964 2.243 ( 1.611 4.728 -0.810) 5.060 2.325 ( -3.203 8.131 -0.267) 8.743 2.340 ( 0.307 1.968 -0.171) 1.999 2.562 ( 1.259 5.338 -7.662) 9.423 3.025 ( 1.143 -1.204 6.795) 6.995 4.052 ( 4.429 3.597 -6.975) 9.012 4.334 ( 4.817 -0.837 3.876) 6.239 4.479 ( 3.603 0.409 -0.727) 3.698 6.561 ( -6.910 8.995 -2.388) 11.592 8.054 ( 4.993 -18.727 0.191) 19.382 8.571 ( -4.586 -12.641 -3.142) 13.809 9.897 ( -4.610 -13.573 -0.654) 14.349 10.629 ( 14.990 -37.923 -0.762) 40.785 10.973 ( 0.106 -8.654 2.992) 9.157 11.180 ( -3.025 -1.956 -0.427) 3.628 11.626 ( -9.738 -8.480 0.217) 12.915 11.727 ( -0.321 -38.240 -0.939) 38.252 13.644 ( -1.071 4.498 -0.583) 4.660 14.387 ( 1.596 22.831 3.048) 23.088 14.714 ( -0.435 25.069 0.501) 25.078 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 10.410 10.410 3.123) 15.049 0.934 ( 11.137 11.137 5.095) 16.554 1.967 ( 11.831 11.831 -2.893) 16.980 2.051 ( 7.421 7.421 -6.308) 12.245 2.172 ( 7.325 7.325 2.776) 10.725 2.253 ( 8.021 8.021 2.020) 11.522 2.318 ( 4.651 4.651 -2.613) 7.078 2.397 ( -0.320 -0.320 2.793) 2.829 2.772 ( 7.346 7.346 -2.775) 10.753 3.174 ( 13.958 13.958 0.665) 19.751 3.628 ( 6.371 6.371 -0.959) 9.061 4.459 ( -10.664 -10.664 2.627) 15.309 6.714 ( -1.152 -1.152 2.169) 2.713 7.760 ( -9.038 -9.038 0.113) 12.783 8.628 ( 2.205 2.205 2.771) 4.172 9.027 ( -9.246 -9.246 0.761) 13.098 10.021 ( 13.200 13.200 -17.238) 25.410 11.127 ( -11.912 -11.912 0.730) 16.862 11.488 ( -13.614 -13.614 -2.115) 19.369 11.954 ( -9.062 -9.062 19.502) 23.337 12.430 ( -11.720 -11.720 0.830) 16.595 13.797 ( 21.765 21.765 6.234) 31.405 14.252 ( -11.347 -11.347 -0.163) 16.048 15.024 ( 12.460 12.460 -20.427) 26.977 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 13.319 7.400 2.031) 15.371 1.245 ( 18.391 3.561 2.959) 18.965 2.129 ( 5.369 6.088 -3.311) 8.767 2.149 ( 4.074 8.448 -3.736) 10.096 2.318 ( 4.554 5.827 0.394) 7.406 2.343 ( -0.008 3.989 3.108) 5.057 2.364 ( 5.529 6.113 0.358) 8.250 2.569 ( 13.034 2.763 -1.377) 13.395 2.869 ( 2.665 9.536 -1.786) 10.061 3.461 ( 15.097 13.323 -0.413) 20.140 3.830 ( 13.665 4.154 -1.184) 14.331 4.229 ( -11.450 -3.298 3.079) 12.307 6.796 ( 8.476 -20.762 1.418) 22.470 7.546 ( -12.541 -4.096 1.208) 13.248 8.684 ( -1.904 -12.696 0.220) 12.840 8.916 ( 3.208 -17.288 1.578) 17.654 10.192 ( 2.987 3.899 -9.397) 10.604 10.902 ( -10.451 -15.260 -0.147) 18.497 11.254 ( -10.050 -23.241 -1.397) 25.359 11.717 ( -14.129 -4.798 10.846) 18.446 12.181 ( -13.916 -16.368 1.049) 21.510 14.025 ( -9.882 -4.691 -0.288) 10.943 14.214 ( 18.998 21.764 7.031) 29.733 15.194 ( 5.305 19.529 -13.856) 24.526 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 11.794 4.053 2.318) 12.685 1.593 ( 16.136 2.746 0.785) 16.387 2.208 ( 3.051 7.452 -2.043) 8.307 2.219 ( 2.851 2.754 -3.313) 5.166 2.345 ( 0.881 3.354 1.967) 3.987 2.375 ( 2.984 11.162 1.290) 11.625 2.484 ( 4.711 4.377 -0.800) 6.480 2.728 ( 1.915 10.793 -5.001) 12.048 2.926 ( 3.851 2.357 3.826) 5.918 3.758 ( 14.790 10.778 -2.632) 18.489 4.072 ( 0.647 -0.245 2.421) 2.518 4.127 ( 12.041 3.169 -0.075) 12.451 7.012 ( 13.086 -33.558 0.383) 36.022 7.277 ( -14.579 3.977 1.268) 15.164 8.538 ( -9.661 -22.437 -1.056) 24.451 9.147 ( 16.277 -27.354 0.772) 31.840 10.096 ( -12.602 -7.364 -3.955) 15.122 10.754 ( -4.417 -17.463 -0.742) 18.028 11.097 ( -6.211 -30.326 -0.567) 30.961 11.444 ( -12.895 -3.468 4.510) 14.094 11.885 ( -16.076 -19.868 0.998) 25.577 13.865 ( -5.899 1.446 -0.474) 6.092 14.543 ( 14.056 22.623 6.587) 27.436 15.250 ( 0.991 23.355 -8.226) 24.781 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 6.580 1.248 2.919) 7.306 1.852 ( 10.069 3.765 -0.777) 10.778 2.235 ( 0.520 3.944 -0.788) 4.055 2.283 ( 3.316 5.012 -2.292) 6.432 2.368 ( 1.355 3.665 1.021) 4.039 2.443 ( 3.145 13.670 -0.339) 14.032 2.531 ( 0.241 7.784 -0.761) 7.825 2.718 ( -1.003 12.231 -4.260) 12.991 2.978 ( 1.450 0.055 4.955) 5.163 4.006 ( 9.971 7.165 -3.553) 12.782 4.165 ( 8.781 -0.501 2.648) 9.185 4.366 ( 10.044 2.571 -0.396) 10.375 6.997 ( -12.880 11.497 -0.484) 17.272 7.295 ( 14.880 -36.581 -0.193) 39.492 8.356 ( -8.305 -22.922 -1.677) 24.438 9.478 ( 16.305 -40.131 -0.141) 43.317 9.765 ( -18.995 -20.567 -1.638) 28.044 10.706 ( -1.168 -19.435 0.625) 19.480 10.999 ( -4.024 -34.423 -0.412) 34.660 11.231 ( -8.837 -4.931 1.339) 10.208 11.575 ( -14.571 -21.119 0.758) 25.669 13.794 ( -1.755 6.706 -0.531) 6.952 14.757 ( 7.883 23.049 5.933) 25.072 15.251 ( -0.508 25.249 -4.712) 25.690 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 1.705 -0.094 3.003) 3.455 1.983 ( 3.365 4.131 -1.587) 5.559 2.241 ( 0.144 3.665 -0.172) 3.672 2.334 ( 1.483 3.877 -1.827) 4.536 2.395 ( 1.280 5.129 0.170) 5.289 2.465 ( -0.749 11.556 -1.786) 11.717 2.525 ( -0.142 16.147 1.381) 16.207 2.712 ( 0.154 9.569 -4.308) 10.495 3.001 ( 0.911 -0.572 4.883) 5.000 4.144 ( 3.856 5.053 -2.933) 7.000 4.315 ( 4.651 -0.458 1.614) 4.944 4.501 ( 3.507 2.048 -0.216) 4.067 6.809 ( -5.356 15.824 -2.162) 16.845 7.543 ( 8.275 -32.172 -0.551) 33.223 8.238 ( -3.297 -20.400 -2.225) 20.784 9.450 ( -10.244 -32.708 -0.628) 34.280 9.731 ( 7.778 -50.769 -0.529) 51.364 10.695 ( -0.105 -20.219 1.977) 20.316 10.941 ( -1.693 -36.797 -0.742) 36.843 11.097 ( -4.423 -6.671 0.677) 8.032 11.367 ( -5.648 -19.195 0.281) 20.011 13.779 ( -0.142 9.319 -0.459) 9.332 14.856 ( 2.401 23.530 5.282) 24.235 15.242 ( -0.298 25.979 -2.906) 26.143 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 9.552 9.552 2.008) 13.657 1.421 ( 13.465 13.465 2.603) 19.219 2.213 ( 3.409 3.409 -3.655) 6.050 2.286 ( 5.002 5.002 -3.170) 7.752 2.361 ( 1.150 1.150 1.368) 2.125 2.391 ( 3.950 3.950 -0.427) 5.603 2.572 ( 4.861 4.861 3.623) 7.771 2.677 ( 12.565 12.565 -0.287) 17.772 3.009 ( 3.622 3.622 -5.591) 7.583 3.731 ( 13.688 13.688 0.699) 19.370 3.978 ( 10.400 10.400 -1.535) 14.787 4.146 ( -4.342 -4.342 3.384) 7.011 6.462 ( -12.295 -12.295 1.047) 17.419 7.413 ( -8.051 -8.051 0.531) 11.398 8.520 ( -16.224 -16.224 -0.046) 22.944 8.599 ( -2.942 -2.942 1.363) 4.378 10.188 ( -5.879 -5.879 -6.336) 10.453 10.579 ( -17.089 -17.089 -0.273) 24.169 10.854 ( -16.965 -16.965 -0.155) 23.993 11.558 ( -11.079 -11.079 6.969) 17.148 11.830 ( -19.226 -19.226 0.787) 27.201 13.942 ( -2.870 -2.870 -0.363) 4.076 14.628 ( 19.498 19.498 6.589) 28.351 15.487 ( 10.570 10.570 -10.180) 18.085 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 8.173 5.565 2.200) 10.129 1.720 ( 15.634 9.965 1.215) 18.579 2.273 ( 2.594 3.015 -3.260) 5.143 2.343 ( 1.695 6.139 -1.233) 6.487 2.397 ( 2.473 2.674 0.842) 3.739 2.481 ( 4.793 2.291 -2.059) 5.697 2.649 ( 4.566 6.999 3.879) 9.214 2.920 ( 9.333 11.951 -1.002) 15.197 3.024 ( -0.749 5.549 -3.526) 6.617 3.979 ( 10.683 10.756 -0.311) 15.163 4.059 ( 0.514 -0.940 2.736) 2.939 4.240 ( 12.188 8.369 -0.808) 14.807 6.349 ( 1.472 -31.467 0.204) 31.502 7.283 ( -4.787 -4.221 0.693) 6.420 8.149 ( -17.885 -16.338 -0.989) 24.244 8.669 ( 5.520 -19.415 0.685) 20.196 9.879 ( -25.879 -14.384 -3.230) 29.783 10.314 ( -8.883 -27.775 -1.087) 29.181 10.596 ( -10.058 -20.705 0.709) 23.029 11.311 ( -13.370 -9.926 3.847) 17.090 11.443 ( -19.741 -25.025 0.686) 31.881 13.923 ( 0.798 4.601 -0.597) 4.707 14.957 ( 13.942 19.081 5.842) 24.343 15.625 ( 4.087 14.713 -6.843) 16.733 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 4.279 2.510 2.271) 5.456 1.983 ( 10.495 9.410 -0.375) 14.101 2.307 ( 0.888 3.571 -1.862) 4.124 2.372 ( 1.310 3.812 0.517) 4.064 2.457 ( 3.501 5.126 -0.837) 6.264 2.563 ( 3.183 2.927 -2.225) 4.863 2.749 ( 5.197 7.842 2.686) 9.784 2.958 ( -2.124 10.388 -2.621) 10.923 3.065 ( 2.552 11.936 0.945) 12.242 4.084 ( 5.028 -0.698 1.837) 5.398 4.218 ( 10.200 6.655 -0.966) 12.218 4.453 ( 8.711 6.273 -0.382) 10.742 6.524 ( 15.639 -38.969 -0.513) 41.993 7.211 ( -3.403 8.153 -0.022) 8.834 7.881 ( -8.346 -24.097 -1.364) 25.538 8.752 ( 2.130 -30.950 -0.184) 31.023 9.269 ( -33.919 -28.038 -1.446) 44.031 10.199 ( -3.297 -32.013 -0.367) 32.184 10.433 ( -6.974 -24.540 0.355) 25.514 11.061 ( -11.998 -19.410 1.338) 22.859 11.098 ( -14.034 -20.591 1.446) 24.961 13.958 ( 2.310 9.832 -0.770) 10.129 15.171 ( 7.945 18.697 5.249) 20.982 15.670 ( 1.008 17.223 -4.647) 17.868 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 1.112 1.258 2.111) 2.698 2.119 ( 3.404 9.339 -1.330) 10.028 2.315 ( 0.057 3.682 -0.773) 3.762 2.391 ( 0.574 2.547 0.809) 2.733 2.514 ( 1.822 6.199 -1.901) 6.735 2.599 ( 0.673 4.214 -1.419) 4.497 2.825 ( 2.053 8.913 0.810) 9.182 2.927 ( -0.668 10.205 -0.533) 10.240 3.086 ( 0.255 13.918 1.388) 13.989 4.179 ( 3.237 -1.979 1.895) 4.241 4.373 ( 4.668 6.429 -1.939) 8.178 4.566 ( 2.815 4.625 0.068) 5.414 6.867 ( 14.452 -34.281 -1.190) 37.222 7.145 ( -2.479 16.600 -1.578) 16.858 7.818 ( 0.163 -20.985 -0.697) 20.997 8.678 ( -20.353 -42.763 -0.304) 47.360 8.756 ( -1.647 -46.102 -0.804) 46.138 10.175 ( 0.251 -32.753 0.708) 32.762 10.323 ( -3.706 -27.943 -0.490) 28.192 10.881 ( -4.736 -30.320 0.512) 30.692 10.917 ( -4.944 -11.602 1.721) 12.728 13.996 ( 1.130 12.285 -0.830) 12.365 15.272 ( 2.510 18.552 4.873) 19.345 15.679 ( 0.116 18.321 -3.554) 18.663 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 4.837 4.837 1.949) 7.112 1.960 ( 13.579 13.579 1.098) 19.236 2.332 ( 2.711 2.711 -2.294) 4.467 2.432 ( 2.203 2.203 0.823) 3.222 2.449 ( 3.266 3.266 -1.494) 4.854 2.535 ( 3.684 3.684 -1.659) 5.467 2.754 ( 5.431 5.431 3.505) 8.443 3.094 ( 1.888 1.888 -4.165) 4.947 3.185 ( 13.029 13.029 -0.215) 18.427 4.027 ( -0.788 -0.788 2.327) 2.580 4.174 ( 8.073 8.073 0.307) 11.421 4.429 ( 10.028 10.028 -1.196) 14.232 5.897 ( -12.237 -12.237 0.152) 17.306 7.176 ( -3.538 -3.538 -0.156) 5.006 7.823 ( -18.339 -18.339 -0.450) 25.939 8.455 ( -3.766 -3.766 0.728) 5.375 9.530 ( -26.634 -26.634 -3.226) 37.804 9.725 ( -25.357 -25.357 -0.025) 35.860 10.255 ( -15.075 -15.075 0.685) 21.330 10.919 ( -27.142 -27.142 0.104) 38.384 11.084 ( -13.079 -13.079 3.432) 18.812 14.036 ( 6.542 6.542 -0.952) 9.301 15.275 ( 13.332 13.332 4.953) 19.494 15.835 ( 7.239 7.239 -5.241) 11.501 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 2.776 3.205 1.720) 4.575 2.198 ( 9.559 11.544 0.272) 14.991 2.371 ( 1.257 2.784 -1.111) 3.251 2.440 ( -0.320 3.369 1.374) 3.652 2.535 ( 4.857 1.808 -1.144) 5.308 2.606 ( 2.979 2.616 -1.488) 4.235 2.871 ( 6.028 6.480 2.511) 9.199 3.108 ( -0.064 6.828 -2.476) 7.264 3.383 ( 6.628 16.816 -0.191) 18.076 4.046 ( 3.024 -2.285 1.323) 4.015 4.332 ( 8.981 4.048 -0.380) 9.859 4.598 ( 6.599 7.955 -0.674) 10.358 5.914 ( 13.295 -19.801 -0.151) 23.850 7.230 ( 9.789 -5.734 -0.547) 11.358 7.479 ( -15.142 -16.788 -0.349) 22.611 8.373 ( -8.243 -7.121 0.552) 10.907 8.754 ( -45.769 -23.252 -1.511) 51.359 9.469 ( -5.954 -41.960 -0.414) 42.383 9.986 ( -12.455 -21.918 0.116) 25.209 10.438 ( -19.938 -35.419 0.120) 40.646 10.833 ( -11.843 -13.890 2.952) 18.491 14.159 ( 5.499 10.127 -1.332) 11.600 15.479 ( 7.542 12.745 4.287) 15.418 15.928 ( 2.808 9.556 -4.033) 10.746 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 0.861 2.994 1.581) 3.493 2.318 ( 3.040 9.587 -0.262) 10.061 2.380 ( -0.237 3.005 -0.366) 3.037 2.435 ( -0.086 1.782 2.023) 2.698 2.616 ( 2.835 2.809 -1.566) 4.287 2.640 ( 0.402 1.974 -1.209) 2.350 2.959 ( 2.400 6.884 1.358) 7.416 3.105 ( -0.033 9.989 -0.717) 10.014 3.453 ( 1.289 19.303 -0.164) 19.347 4.115 ( 2.700 -3.737 0.687) 4.661 4.502 ( 6.420 5.976 -0.971) 8.824 4.673 ( 1.143 5.886 -0.089) 5.997 6.313 ( 21.174 -19.281 -1.170) 28.661 7.256 ( -5.686 -11.757 -0.433) 13.067 7.561 ( 20.748 -3.897 -0.124) 21.111 7.919 ( -32.630 -32.516 -0.063) 46.065 8.076 ( -20.498 -16.194 -0.591) 26.130 9.426 ( 0.318 -43.362 -0.217) 43.364 9.788 ( -6.509 -27.477 -0.404) 28.241 10.191 ( -5.497 -39.749 0.741) 40.134 10.656 ( -5.287 -14.575 2.577) 15.717 14.236 ( 2.109 11.735 -1.567) 12.026 15.575 ( 2.395 12.436 3.934) 13.262 15.960 ( 0.673 10.713 -3.400) 11.260 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 2.798 2.798 1.494) 4.229 2.371 ( 4.795 4.795 0.986) 6.852 2.412 ( 1.418 1.418 0.108) 2.008 2.485 ( -0.241 -0.241 1.399) 1.440 2.570 ( 4.350 4.350 -0.012) 6.152 2.666 ( 2.755 2.755 -1.614) 4.218 3.009 ( 6.958 6.958 2.185) 10.080 3.237 ( 5.851 5.851 -2.149) 8.550 3.662 ( 10.804 10.804 -0.814) 15.300 4.018 ( 0.020 0.020 0.129) 0.132 4.424 ( 7.614 7.614 -0.871) 10.802 4.734 ( 5.131 5.131 -0.408) 7.268 5.813 ( 8.823 8.823 0.208) 12.479 7.131 ( -7.264 -7.264 0.208) 10.275 7.223 ( -2.266 -2.266 -1.066) 3.378 8.276 ( -29.735 -29.735 -2.205) 42.109 8.353 ( -5.616 -5.616 1.592) 8.100 8.698 ( -26.273 -26.273 0.418) 37.158 9.571 ( -20.029 -20.029 -0.002) 28.326 9.758 ( -31.052 -31.052 -0.052) 43.914 10.565 ( -12.763 -12.763 3.150) 18.323 14.334 ( 7.383 7.383 -1.932) 10.618 15.672 ( 7.117 7.117 3.518) 10.662 16.060 ( 4.332 4.332 -3.439) 7.026 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 1.127 3.385 1.478) 3.861 2.411 ( 0.652 0.958 1.723) 2.077 2.433 ( 0.729 0.872 1.026) 1.531 2.458 ( -1.532 -0.015 2.158) 2.647 2.656 ( 2.697 3.856 -0.642) 4.749 2.703 ( 0.952 2.754 -1.788) 3.419 3.112 ( 2.879 8.047 1.805) 8.735 3.317 ( 2.109 10.818 -1.555) 11.131 3.785 ( 2.273 13.978 -1.122) 14.206 4.049 ( 2.054 -2.735 -0.863) 3.528 4.619 ( 9.287 6.777 -0.782) 11.523 4.777 ( -0.864 4.278 -0.212) 4.369 6.185 ( 24.243 6.479 -0.850) 25.108 6.964 ( -5.217 -13.703 1.203) 14.712 7.419 ( 3.835 -4.991 -2.058) 6.622 7.459 ( -26.885 -12.875 -0.773) 29.819 8.147 ( -16.330 12.313 1.914) 20.541 8.512 ( -0.989 -48.607 -0.896) 48.625 9.254 ( -10.202 -26.180 0.318) 28.100 9.363 ( -8.373 -43.447 0.870) 44.255 10.374 ( -5.661 -13.437 2.985) 14.883 14.435 ( 2.678 8.207 -2.307) 8.936 15.762 ( 2.252 6.878 3.109) 7.877 16.112 ( 1.188 5.173 -3.101) 6.147 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 1.480 1.480 1.581) 2.623 2.407 ( -0.334 -0.334 3.271) 3.304 2.421 ( -1.479 -1.479 3.029) 3.681 2.454 ( 0.217 0.217 1.432) 1.464 2.727 ( 2.203 2.203 -1.426) 3.426 2.739 ( 0.941 0.941 -1.565) 2.054 3.234 ( 3.534 3.534 2.505) 5.590 3.481 ( 4.790 4.790 -2.256) 7.139 3.974 ( 4.416 4.416 -1.884) 6.523 4.018 ( -0.014 -0.014 -1.789) 1.789 4.759 ( 6.138 6.138 -0.534) 8.697 4.823 ( 0.035 0.035 -0.249) 0.253 6.536 ( 26.488 26.488 -1.249) 37.480 6.774 ( -4.925 -4.925 1.852) 7.207 7.225 ( -16.181 -16.181 -1.386) 22.925 7.563 ( 13.332 13.332 -3.254) 19.132 7.668 ( -27.551 -27.551 -1.402) 38.988 8.318 ( 0.034 0.034 3.378) 3.379 8.619 ( -24.374 -24.374 1.497) 34.503 8.845 ( -12.825 -12.825 1.516) 18.201 10.172 ( -5.960 -5.960 2.916) 8.920 14.546 ( 2.923 2.923 -2.753) 4.967 15.850 ( 2.169 2.169 2.651) 4.054 16.174 ( 1.489 1.489 -2.909) 3.591 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.000 0.000 6.979) 6.979 0.596 ( 0.000 0.000 6.979) 6.979 1.075 ( 0.000 0.000 13.155) 13.155 1.486 ( 0.000 0.000 -3.996) 3.996 1.486 ( 0.000 0.000 -3.996) 3.996 2.048 ( -0.000 -0.000 0.591) 0.591 2.048 ( 0.000 0.000 0.591) 0.591 2.517 ( 0.000 0.000 0.102) 0.102 2.517 ( 0.000 0.000 0.102) 0.102 2.612 ( 0.000 0.000 -9.794) 9.794 3.710 ( -0.000 0.000 3.276) 3.276 5.157 ( 0.000 0.000 -0.016) 0.016 6.630 ( -0.000 0.000 0.556) 0.556 6.630 ( 0.000 0.000 0.556) 0.556 8.184 ( 0.000 0.000 -0.620) 0.620 8.184 ( 0.000 -0.000 -0.620) 0.620 9.298 ( -0.000 -0.000 0.325) 0.325 11.655 ( 0.000 0.000 -0.124) 0.124 11.966 ( 0.000 0.000 0.437) 0.437 11.966 ( 0.000 0.000 0.437) 0.437 12.870 ( 0.000 0.000 -0.238) 0.238 12.870 ( 0.000 0.000 -0.238) 0.238 14.801 ( 0.000 0.000 0.925) 0.925 14.898 ( -0.000 -0.000 -0.559) 0.559 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 15.949 0.000 5.048) 16.729 0.803 ( 8.400 0.000 12.085) 14.718 0.986 ( 5.731 0.000 -1.390) 5.897 1.532 ( 4.442 0.000 -3.676) 5.766 1.700 ( 16.725 0.000 -0.916) 16.750 2.057 ( 0.906 0.000 0.581) 1.077 2.176 ( 9.637 0.000 5.429) 11.061 2.465 ( -8.229 0.000 -8.493) 11.825 2.507 ( -1.026 0.000 0.079) 1.029 2.629 ( 10.393 0.000 0.120) 10.394 3.553 ( -6.580 0.000 2.781) 7.144 5.024 ( -12.896 0.000 0.389) 12.902 6.740 ( 10.884 0.000 0.552) 10.898 7.736 ( 79.834 0.000 -13.489) 80.966 8.139 ( -5.086 0.000 0.191) 5.090 8.324 ( 14.089 0.000 -0.605) 14.102 9.291 ( -0.542 0.000 0.457) 0.709 11.590 ( -6.174 0.000 -0.145) 6.176 11.972 ( 0.630 0.000 0.370) 0.730 12.291 ( 29.470 0.000 3.310) 29.655 12.838 ( -3.227 0.000 -0.181) 3.232 12.859 ( -1.673 0.000 -1.200) 2.058 14.513 ( -23.719 0.000 -1.241) 23.752 14.790 ( -10.638 0.000 -0.403) 10.646 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 5.683 0.000 5.774) 8.102 1.120 ( 17.276 0.000 2.937) 17.524 1.372 ( 22.564 0.000 -3.560) 22.843 1.644 ( 6.502 0.000 -2.870) 7.107 2.052 ( 17.635 0.000 -1.420) 17.693 2.081 ( 1.451 0.000 0.554) 1.553 2.251 ( -0.021 0.000 3.841) 3.841 2.478 ( -2.001 0.000 0.011) 2.001 2.522 ( 11.840 0.000 -1.378) 11.920 2.870 ( 13.058 0.000 0.076) 13.058 3.545 ( 5.525 0.000 -0.165) 5.528 4.696 ( -19.354 0.000 0.920) 19.376 7.033 ( 18.376 0.000 0.536) 18.384 7.959 ( -13.461 0.000 1.512) 13.545 8.715 ( 25.096 0.000 -0.554) 25.103 9.031 ( 49.713 0.000 -12.267) 51.204 9.282 ( -0.400 0.000 0.540) 0.672 11.427 ( -10.021 0.000 -0.451) 10.031 11.992 ( 1.437 0.000 0.189) 1.449 12.540 ( -17.537 0.000 15.912) 23.680 12.743 ( -6.489 0.000 -0.034) 6.489 13.092 ( 31.870 0.000 -5.571) 32.353 14.155 ( -8.142 0.000 -9.706) 12.669 14.510 ( -16.851 0.000 -0.262) 16.853 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 14.427 0.000 2.160) 14.588 1.431 ( 14.278 0.000 1.569) 14.364 1.756 ( 16.122 0.000 -3.834) 16.571 1.772 ( 6.331 0.000 -1.851) 6.596 2.111 ( 1.511 0.000 0.516) 1.597 2.272 ( 1.929 0.000 1.132) 2.237 2.315 ( 7.920 0.000 -1.619) 8.084 2.430 ( -2.880 0.000 -0.095) 2.882 2.810 ( 16.605 0.000 3.946) 17.067 3.129 ( 14.059 0.000 -1.324) 14.121 3.751 ( 14.387 0.000 -1.306) 14.446 4.325 ( -16.769 0.000 1.305) 16.820 7.423 ( 20.581 0.000 0.499) 20.587 7.617 ( -21.085 0.000 1.641) 21.149 9.243 ( -3.733 0.000 1.218) 3.927 9.274 ( 31.315 0.000 -0.455) 31.319 9.759 ( 25.958 0.000 -6.824) 26.840 11.224 ( -9.814 0.000 -0.684) 9.837 12.022 ( -29.716 0.000 8.919) 31.026 12.029 ( 2.328 0.000 -0.047) 2.329 12.583 ( -9.869 0.000 0.150) 9.870 13.628 ( 19.409 0.000 2.523) 19.572 14.143 ( -4.669 0.000 -3.450) 5.805 14.215 ( -3.112 0.000 -7.047) 7.704 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 15.579 0.000 1.470) 15.648 1.677 ( 10.990 0.000 0.612) 11.007 1.884 ( 5.014 0.000 -0.847) 5.085 2.005 ( 9.774 0.000 -2.954) 10.211 2.138 ( 1.206 0.000 0.469) 1.294 2.299 ( 0.672 0.000 0.110) 0.681 2.366 ( -3.626 0.000 -0.219) 3.633 2.384 ( 0.122 0.000 -1.222) 1.228 3.082 ( 8.649 0.000 4.947) 9.964 3.429 ( 15.827 0.000 -3.350) 16.178 4.052 ( 15.195 0.000 -1.198) 15.242 4.127 ( -1.464 0.000 1.374) 2.008 7.164 ( -24.224 0.000 0.719) 24.234 7.805 ( 17.785 0.000 0.438) 17.790 9.103 ( -10.885 0.000 0.674) 10.906 9.908 ( 32.753 0.000 -0.312) 32.754 10.080 ( 7.132 0.000 -2.907) 7.701 11.086 ( -3.388 0.000 -0.347) 3.405 11.509 ( -20.881 0.000 3.172) 21.121 12.081 ( 2.838 0.000 -0.265) 2.851 12.356 ( -13.451 0.000 0.296) 13.454 13.741 ( -6.340 0.000 -1.235) 6.459 14.071 ( 3.989 0.000 4.690) 6.157 14.335 ( 7.205 0.000 -5.811) 9.256 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 10.211 0.000 2.102) 10.425 1.864 ( 8.111 0.000 -0.014) 8.111 1.965 ( 3.208 0.000 -0.060) 3.208 2.151 ( 5.197 0.000 -1.014) 5.295 2.157 ( 0.728 0.000 0.412) 0.837 2.289 ( -4.094 0.000 -0.323) 4.107 2.304 ( 0.049 0.000 -0.034) 0.059 2.358 ( -1.785 0.000 -3.080) 3.559 3.149 ( 0.538 0.000 3.940) 3.976 3.710 ( 12.183 0.000 -3.677) 12.726 4.241 ( 9.756 0.000 1.332) 9.847 4.312 ( 10.745 0.000 -0.887) 10.782 6.715 ( -20.389 0.000 -0.580) 20.397 8.097 ( 11.681 0.000 0.372) 11.687 8.845 ( -13.878 0.000 -0.727) 13.897 10.089 ( -3.882 0.000 -1.038) 4.018 10.530 ( 30.252 0.000 -0.161) 30.252 11.084 ( 1.946 0.000 0.898) 2.143 11.226 ( -8.661 0.000 -0.123) 8.662 12.056 ( -16.868 0.000 0.548) 16.877 12.135 ( 2.251 0.000 -0.591) 2.327 13.620 ( -4.062 0.000 -0.986) 4.180 14.118 ( -0.254 0.000 1.187) 1.214 14.460 ( 5.233 0.000 0.491) 5.256 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 2.475 0.000 2.842) 3.769 1.987 ( 3.801 0.000 -0.012) 3.801 2.009 ( 1.511 0.000 0.006) 1.512 2.166 ( 0.202 0.000 0.398) 0.446 2.210 ( 1.113 0.000 2.001) 2.290 2.215 ( -2.904 0.000 -0.355) 2.926 2.307 ( 0.334 0.000 -0.668) 0.746 2.340 ( -0.126 0.000 -5.724) 5.725 3.161 ( 0.735 0.000 3.188) 3.272 3.879 ( 4.539 0.000 -3.564) 5.771 4.395 ( 4.478 0.000 0.891) 4.566 4.456 ( 3.809 0.000 -0.623) 3.859 6.423 ( -8.187 0.000 -1.435) 8.312 8.252 ( 4.028 0.000 0.329) 4.041 8.633 ( -6.231 0.000 -1.910) 6.518 10.011 ( -2.690 0.000 -0.371) 2.715 11.055 ( 21.124 0.000 -0.129) 21.125 11.120 ( 1.092 0.000 1.858) 2.155 11.132 ( -1.862 0.000 -1.332) 2.289 11.708 ( -16.451 0.000 0.570) 16.461 12.169 ( 0.966 0.000 -0.594) 1.134 13.582 ( -0.419 0.000 -0.512) 0.662 14.090 ( -1.437 0.000 -0.340) 1.477 14.530 ( 1.822 0.000 2.806) 3.345 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 6.261 6.261 5.644) 10.501 0.820 ( -2.659 -2.659 8.241) 9.059 1.230 ( 20.387 20.387 -1.722) 28.882 1.616 ( 6.277 6.277 -4.241) 9.838 1.807 ( 10.914 10.914 -0.454) 15.441 2.099 ( 2.720 2.720 0.821) 3.933 2.229 ( 3.546 3.546 7.659) 9.155 2.419 ( -0.672 -0.672 -7.270) 7.332 2.535 ( 0.830 0.830 -1.414) 1.837 2.711 ( 9.392 9.392 0.218) 13.284 3.519 ( -1.612 -1.612 1.588) 2.779 4.924 ( -9.994 -9.994 0.608) 14.147 6.697 ( 2.840 2.840 1.019) 4.144 8.058 ( -5.998 -5.998 -0.454) 8.495 8.399 ( 43.888 43.888 -11.268) 63.081 8.447 ( 15.798 15.798 -2.625) 22.495 9.265 ( -2.394 -2.394 0.529) 3.427 11.514 ( -6.941 -6.941 0.087) 9.816 11.845 ( -6.459 -6.459 -0.359) 9.142 12.650 ( 17.650 17.650 14.906) 29.073 12.768 ( -5.253 -5.253 0.039) 7.429 12.920 ( 11.630 11.630 -8.134) 18.348 14.359 ( -11.808 -11.808 -6.238) 17.826 14.692 ( -9.647 -9.647 -0.343) 13.648 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 7.269 1.811 4.228) 8.602 0.993 ( 16.780 -4.412 3.027) 17.612 1.627 ( 18.578 17.564 -1.678) 25.621 1.744 ( 6.736 8.801 -3.492) 11.620 2.078 ( 14.847 2.921 -1.605) 15.216 2.148 ( 2.421 6.003 0.719) 6.513 2.246 ( 0.605 -0.070 1.879) 1.975 2.481 ( 0.960 0.629 3.116) 3.321 2.584 ( 8.145 4.977 -3.113) 10.040 2.952 ( 13.530 8.622 0.169) 16.045 3.552 ( 5.981 1.017 -0.278) 6.073 4.653 ( -16.835 -4.570 1.074) 17.478 6.886 ( 14.952 -10.511 0.994) 18.304 7.904 ( -10.693 -5.520 0.631) 12.050 8.686 ( 16.130 -1.804 0.736) 16.247 9.212 ( -2.072 -6.076 0.797) 6.469 9.292 ( 36.889 21.178 -10.968) 43.927 11.342 ( -10.319 -8.216 -0.155) 13.191 11.753 ( -3.170 -16.978 -0.512) 17.279 12.511 ( -20.780 -5.198 11.759) 24.435 12.655 ( -7.593 -8.507 1.297) 11.476 13.473 ( 31.073 30.378 4.361) 43.674 14.235 ( 1.509 8.706 -16.479) 18.699 14.437 ( -15.457 -7.175 -0.239) 17.043 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 14.402 2.461 1.866) 14.730 1.328 ( 16.462 -5.418 1.367) 17.385 1.875 ( 6.544 9.040 -2.221) 11.379 1.922 ( 11.398 11.300 -1.844) 16.156 2.188 ( 1.674 7.551 0.568) 7.755 2.285 ( 3.694 2.048 0.424) 4.245 2.317 ( 7.029 0.470 -1.720) 7.252 2.460 ( -1.583 2.689 -0.064) 3.121 2.817 ( 14.044 0.628 2.712) 14.317 3.215 ( 13.832 8.771 -0.928) 16.404 3.760 ( 14.394 1.104 -1.033) 14.473 4.319 ( -15.506 -0.742 1.401) 15.587 7.227 ( 18.714 -17.985 0.667) 25.963 7.618 ( -18.443 -0.370 1.396) 18.499 9.008 ( 8.533 -17.645 -0.035) 19.600 9.222 ( 10.793 -8.955 0.989) 14.059 9.856 ( 20.410 8.424 -6.139) 22.918 11.134 ( -9.959 -8.894 -0.524) 13.362 11.713 ( -1.192 -24.827 -0.241) 24.857 12.014 ( -26.910 -2.070 7.194) 27.932 12.474 ( -10.951 -10.515 0.570) 15.192 13.948 ( 13.794 23.195 8.817) 28.391 14.143 ( -9.754 -1.490 1.746) 10.020 14.376 ( 9.887 18.500 -17.064) 27.041 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 14.902 1.460 1.506) 15.048 1.616 ( 12.749 -3.409 0.278) 13.200 1.994 ( 5.575 9.288 -1.085) 10.887 2.091 ( 6.395 5.313 -1.576) 8.462 2.211 ( 0.628 7.626 1.051) 7.724 2.328 ( 0.723 2.955 0.060) 3.043 2.390 ( 1.394 1.763 -0.684) 2.350 2.430 ( -1.785 6.096 -2.180) 6.716 3.055 ( 7.978 -2.662 3.975) 9.302 3.504 ( 15.161 7.600 -2.616) 17.160 4.061 ( 15.138 1.056 -0.855) 15.199 4.132 ( -1.693 0.425 1.361) 2.213 7.209 ( -22.358 4.260 0.763) 22.773 7.584 ( 17.228 -21.653 0.376) 27.673 8.933 ( -10.010 -16.677 0.128) 19.451 9.667 ( 27.306 -22.035 0.105) 35.088 10.081 ( 2.572 -0.649 -2.739) 3.813 10.999 ( -3.049 -8.882 -0.327) 9.396 11.542 ( -19.137 1.594 3.129) 19.456 11.707 ( -0.406 -30.582 -0.806) 30.596 12.227 ( -14.231 -12.362 0.497) 18.857 13.827 ( -10.457 2.876 -0.504) 10.857 14.297 ( 10.661 21.386 9.117) 25.576 14.546 ( 6.958 20.374 -10.425) 23.921 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 9.441 -0.176 2.151) 9.685 1.823 ( 8.384 -2.057 -0.375) 8.641 2.089 ( 4.016 10.196 -0.313) 10.963 2.179 ( 2.527 1.396 -0.820) 3.001 2.216 ( 0.119 7.122 0.852) 7.173 2.331 ( 0.072 2.469 0.431) 2.507 2.379 ( -2.643 5.162 -1.044) 5.893 2.408 ( 0.378 8.595 -3.113) 9.149 3.122 ( 0.804 -2.606 3.431) 4.383 3.775 ( 11.749 6.445 -3.004) 13.733 4.232 ( 9.173 -0.890 1.225) 9.297 4.320 ( 10.691 0.999 -0.652) 10.758 6.789 ( -19.226 7.423 -0.513) 20.615 7.881 ( 12.639 -21.642 0.212) 25.063 8.698 ( -12.424 -14.358 -0.880) 19.007 10.011 ( -7.261 -8.488 -1.046) 11.219 10.197 ( 25.736 -30.470 -0.114) 39.884 10.999 ( 1.807 -8.942 0.763) 9.154 11.271 ( -8.771 2.175 0.245) 9.040 11.704 ( -0.083 -35.649 -0.554) 35.654 11.925 ( -16.184 -12.680 0.422) 20.564 13.680 ( -4.570 4.223 -0.506) 6.243 14.428 ( 2.884 25.867 4.395) 26.396 14.659 ( 4.835 18.771 -3.144) 19.637 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 2.343 -1.234 2.703) 3.784 1.939 ( 3.266 -2.294 -0.622) 4.039 2.147 ( 1.707 12.435 0.135) 12.552 2.194 ( -0.229 1.984 0.597) 2.084 2.219 ( -0.021 3.563 -1.190) 3.756 2.335 ( -0.097 4.141 0.631) 4.190 2.338 ( -0.852 6.194 0.793) 6.302 2.419 ( 0.502 8.828 -4.898) 10.108 3.137 ( 0.740 -2.354 2.873) 3.787 3.938 ( 4.404 5.878 -2.920) 7.904 4.382 ( 4.476 -1.410 0.845) 4.769 4.464 ( 3.786 0.885 -0.459) 3.915 6.512 ( -7.810 9.047 -1.445) 12.039 8.058 ( 4.920 -19.368 0.137) 19.983 8.510 ( -5.528 -12.080 -1.782) 13.404 9.883 ( -4.145 -13.684 -0.414) 14.304 10.612 ( 13.988 -37.436 -0.551) 39.968 11.032 ( 1.040 -9.430 1.718) 9.641 11.171 ( -2.123 -0.677 -0.246) 2.242 11.636 ( -10.438 -8.771 0.472) 13.642 11.704 ( -0.316 -38.241 -0.831) 38.252 13.632 ( -0.901 4.796 -0.364) 4.893 14.446 ( -0.058 28.726 1.671) 28.774 14.727 ( 1.862 18.144 0.491) 18.246 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 8.481 8.481 2.057) 12.169 1.046 ( 9.578 9.578 3.712) 14.045 1.926 ( 8.577 8.577 -3.922) 12.749 1.930 ( 11.742 11.742 -0.627) 16.618 2.173 ( 6.751 6.751 -1.430) 9.653 2.281 ( 4.333 4.333 -0.591) 6.156 2.282 ( 7.086 7.086 0.658) 10.043 2.491 ( 0.592 0.592 4.491) 4.568 2.696 ( 6.335 6.335 -3.532) 9.630 3.188 ( 14.051 14.051 0.389) 19.875 3.610 ( 5.879 5.879 -0.544) 8.331 4.509 ( -10.045 -10.045 1.418) 14.277 6.759 ( -1.326 -1.326 1.388) 2.333 7.760 ( -8.636 -8.636 -0.019) 12.213 8.685 ( 1.940 1.940 1.770) 3.264 9.044 ( -9.491 -9.491 0.576) 13.435 9.724 ( 20.146 20.146 -7.782) 29.534 11.136 ( -12.103 -12.103 0.048) 17.116 11.451 ( -13.442 -13.442 -0.930) 19.032 12.304 ( -16.452 -16.452 9.552) 25.151 12.446 ( -11.483 -11.483 0.470) 16.247 14.032 ( 24.134 24.134 15.767) 37.596 14.249 ( -11.031 -11.031 -0.093) 15.601 14.503 ( 17.343 17.343 -24.308) 34.532 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 12.978 7.086 1.478) 14.860 1.309 ( 15.699 4.115 2.087) 16.363 2.063 ( 5.798 9.007 -2.358) 10.969 2.082 ( 5.042 4.922 -1.585) 7.222 2.314 ( 6.393 1.629 -0.228) 6.601 2.366 ( 2.563 4.234 0.334) 4.961 2.403 ( 4.459 11.868 1.101) 12.726 2.544 ( 5.232 6.474 -0.555) 8.343 2.834 ( 7.973 1.174 -1.056) 8.128 3.455 ( 13.072 14.786 -0.135) 19.736 3.808 ( 13.976 4.359 -0.606) 14.652 4.286 ( -11.377 -2.872 1.613) 11.845 6.825 ( 7.324 -20.694 0.907) 21.970 7.569 ( -11.385 -5.357 0.694) 12.601 8.689 ( -5.337 -11.923 0.144) 13.064 8.950 ( 4.118 -17.887 1.057) 18.385 10.019 ( 8.753 6.737 -4.772) 12.033 10.896 ( -11.472 -14.986 -0.330) 18.876 11.232 ( -9.031 -22.617 -0.476) 24.358 11.918 ( -21.176 -8.227 5.571) 23.391 12.202 ( -13.838 -16.575 0.704) 21.604 14.023 ( -10.579 -5.125 -0.011) 11.755 14.437 ( 17.563 21.288 13.072) 30.537 14.827 ( 13.896 23.914 -17.520) 32.740 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 12.462 4.069 1.585) 13.205 1.609 ( 14.035 3.319 0.498) 14.431 2.159 ( 3.522 2.704 -1.587) 4.715 2.169 ( 4.668 7.730 -1.255) 9.117 2.378 ( 0.068 2.162 1.022) 2.392 2.394 ( 1.907 4.659 0.184) 5.037 2.487 ( 3.934 13.068 1.157) 13.696 2.623 ( 2.043 11.859 -3.864) 12.639 2.989 ( 6.457 -3.427 1.658) 7.496 3.712 ( 13.165 13.010 -1.239) 18.550 4.101 ( 13.591 3.117 0.215) 13.946 4.139 ( -0.902 0.363 0.847) 1.290 7.021 ( 12.253 -33.846 0.285) 35.997 7.302 ( -15.708 3.870 0.747) 16.195 8.516 ( -10.238 -23.294 -0.718) 25.455 9.163 ( 14.989 -27.108 0.526) 30.980 10.017 ( -9.137 -6.610 -2.345) 11.518 10.739 ( -3.845 -17.853 -0.448) 18.268 11.090 ( -5.808 -29.090 -0.111) 29.664 11.531 ( -17.331 -3.926 2.518) 17.948 11.905 ( -16.273 -20.011 0.601) 25.800 13.856 ( -6.104 1.502 -0.267) 6.291 14.734 ( 12.628 21.528 10.008) 26.891 15.025 ( 6.603 24.994 -11.106) 28.136 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 7.069 0.692 2.035) 7.388 1.836 ( 8.831 3.864 -0.522) 9.653 2.209 ( 1.734 2.250 -1.134) 3.059 2.253 ( 3.608 6.802 -0.520) 7.717 2.384 ( 0.623 3.228 0.560) 3.335 2.418 ( 0.861 7.188 -1.344) 7.363 2.542 ( 1.581 15.660 1.240) 15.789 2.639 ( 0.152 12.703 -2.629) 12.973 3.059 ( 1.508 -3.101 2.093) 4.033 3.949 ( 10.446 10.811 -1.427) 15.100 4.204 ( 7.464 -2.070 0.892) 7.797 4.358 ( 10.351 3.053 -0.271) 10.795 6.987 ( -15.079 12.038 -0.270) 19.297 7.290 ( 14.464 -37.199 -0.172) 39.913 8.322 ( -8.909 -22.915 -1.020) 24.607 9.475 ( 15.634 -40.181 -0.064) 43.115 9.731 ( -17.487 -20.476 -1.037) 26.947 10.717 ( 0.463 -20.589 0.282) 20.597 10.993 ( -4.225 -33.266 -0.098) 33.533 11.259 ( -10.570 -3.850 0.827) 11.280 11.590 ( -14.923 -21.284 0.442) 25.998 13.783 ( -1.724 6.698 -0.325) 6.924 14.923 ( 6.540 22.872 8.599) 25.296 15.110 ( 2.829 24.632 -7.874) 26.014 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.655 -1.185 2.181) 2.983 1.951 ( 2.981 3.915 -0.971) 5.016 2.230 ( 0.443 2.581 -0.727) 2.718 2.302 ( 1.328 5.856 -0.715) 6.047 2.397 ( 0.474 3.561 0.014) 3.592 2.429 ( 0.252 9.662 -1.099) 9.728 2.556 ( 0.166 17.943 1.206) 17.984 2.640 ( 0.052 12.177 -2.064) 12.351 3.081 ( 0.797 -2.713 2.013) 3.471 4.096 ( 4.043 9.785 -1.225) 10.658 4.336 ( 4.242 -3.304 0.363) 5.389 4.496 ( 3.617 2.561 -0.130) 4.434 6.765 ( -6.414 16.228 -1.341) 17.501 7.532 ( 8.048 -33.012 -0.347) 33.980 8.194 ( -3.592 -19.142 -1.267) 19.517 9.438 ( -9.632 -32.376 -0.361) 33.781 9.718 ( 7.507 -50.921 -0.415) 51.473 10.734 ( 0.856 -21.502 1.122) 21.548 10.927 ( -2.121 -36.342 -0.357) 36.406 11.110 ( -4.409 -5.576 0.414) 7.120 11.372 ( -6.108 -19.049 0.168) 20.005 13.770 ( -0.081 9.210 -0.287) 9.215 14.996 ( 1.441 25.037 6.656) 25.947 15.150 ( 1.214 23.254 -5.199) 23.859 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 9.667 9.667 1.380) 13.741 1.478 ( 12.312 12.312 1.906) 17.516 2.148 ( 3.112 3.112 -1.840) 4.770 2.216 ( 6.086 6.086 -2.280) 8.904 2.359 ( 3.434 3.434 -0.356) 4.869 2.404 ( 0.852 0.852 0.586) 1.341 2.668 ( 6.378 6.378 4.546) 10.100 2.672 ( 12.325 12.325 -0.139) 17.431 2.870 ( 2.694 2.694 -5.840) 6.973 3.745 ( 13.638 13.638 0.418) 19.292 3.955 ( 11.009 11.009 -0.545) 15.579 4.204 ( -5.112 -5.112 1.555) 7.395 6.483 ( -13.068 -13.068 0.671) 18.493 7.423 ( -8.075 -8.075 0.274) 11.423 8.521 ( -16.724 -16.724 0.036) 23.651 8.627 ( -3.743 -3.743 0.853) 5.362 10.068 ( -3.253 -3.253 -3.407) 5.724 10.567 ( -17.692 -17.692 -0.524) 25.025 10.857 ( -15.559 -15.559 0.244) 22.005 11.692 ( -14.379 -14.379 3.866) 20.699 11.845 ( -19.481 -19.481 0.462) 27.554 13.935 ( -3.121 -3.121 -0.187) 4.417 14.819 ( 17.611 17.611 9.540) 26.671 15.221 ( 15.666 15.666 -11.851) 25.126 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 8.412 5.334 1.523) 10.076 1.746 ( 13.762 10.275 0.836) 17.195 2.213 ( 3.334 3.277 -1.767) 4.998 2.311 ( 4.060 6.512 -1.126) 7.756 2.414 ( 1.227 1.647 0.639) 2.151 2.446 ( 4.089 2.357 -1.076) 4.841 2.747 ( 3.602 8.694 5.039) 10.675 2.859 ( 3.711 12.021 -4.729) 13.441 2.965 ( 7.714 3.266 -1.100) 8.449 3.977 ( 10.544 12.944 0.021) 16.695 4.115 ( -1.402 -1.502 1.897) 2.797 4.218 ( 12.993 7.562 -0.987) 15.065 6.354 ( 0.599 -31.593 0.140) 31.599 7.297 ( -4.745 -5.232 0.412) 7.075 8.129 ( -18.955 -15.476 -0.607) 24.478 8.683 ( 4.730 -19.649 0.432) 20.214 9.813 ( -23.430 -13.818 -1.958) 27.272 10.292 ( -8.792 -27.571 -0.632) 28.945 10.611 ( -10.083 -20.155 0.523) 22.542 11.385 ( -16.266 -11.507 2.021) 20.027 11.460 ( -19.284 -24.473 0.640) 31.164 13.911 ( 0.546 4.303 -0.361) 4.352 15.118 ( 12.744 17.430 7.479) 22.851 15.443 ( 7.506 17.149 -8.141) 20.413 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 4.177 1.729 1.585) 4.791 1.975 ( 9.040 10.103 -0.268) 13.560 2.269 ( 2.163 3.803 -1.247) 4.550 2.380 ( 2.806 5.994 0.200) 6.621 2.442 ( 1.662 2.909 -0.426) 3.377 2.523 ( 3.500 4.058 -1.101) 5.471 2.813 ( 2.700 8.716 2.931) 9.584 2.893 ( 1.229 10.545 -2.966) 11.023 3.080 ( 3.195 9.572 0.377) 10.098 4.133 ( 5.288 0.163 2.348) 5.788 4.186 ( 8.490 7.068 -1.842) 11.200 4.445 ( 9.305 5.886 -0.226) 11.013 6.514 ( 14.988 -38.975 -0.302) 41.758 7.210 ( -5.051 8.426 -0.051) 9.824 7.853 ( -7.876 -23.448 -0.825) 24.749 8.749 ( 1.182 -30.816 -0.104) 30.839 9.240 ( -32.452 -27.824 -0.908) 42.757 10.191 ( -2.315 -32.365 -0.233) 32.449 10.442 ( -7.606 -24.621 0.285) 25.770 11.080 ( -13.957 -26.049 0.414) 29.555 11.134 ( -13.131 -13.446 1.267) 18.837 13.943 ( 2.188 9.364 -0.478) 9.628 15.314 ( 7.303 17.157 6.805) 19.850 15.539 ( 2.840 18.284 -6.448) 19.595 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 0.946 0.327 1.458) 1.768 2.092 ( 2.926 10.067 -0.823) 10.516 2.295 ( 0.607 3.995 -0.730) 4.106 2.415 ( 0.860 5.140 1.201) 5.348 2.470 ( 0.909 4.189 -1.775) 4.640 2.572 ( 1.309 5.098 -0.774) 5.320 2.840 ( 0.392 9.199 0.395) 9.216 2.920 ( 1.021 12.034 -0.103) 12.077 3.111 ( 0.585 10.787 0.653) 10.822 4.230 ( 3.361 -3.106 2.386) 5.161 4.320 ( 4.036 8.165 -2.461) 9.434 4.568 ( 3.133 4.670 0.058) 5.624 6.844 ( 13.825 -34.721 -0.683) 37.379 7.111 ( -3.587 17.309 -1.072) 17.709 7.805 ( 0.724 -19.166 -0.359) 19.183 8.675 ( -19.531 -42.297 0.083) 46.588 8.735 ( -1.950 -46.622 -0.798) 46.669 10.188 ( 1.392 -33.676 0.365) 33.707 10.315 ( -4.737 -28.102 -0.183) 28.499 10.892 ( -4.684 -30.045 0.295) 30.409 10.952 ( -5.207 -10.585 1.046) 11.842 13.978 ( 1.105 11.644 -0.521) 11.708 15.406 ( 2.225 17.271 6.657) 18.643 15.571 ( 0.760 18.646 -5.845) 19.555 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 4.522 4.522 1.329) 6.531 1.984 ( 12.953 12.953 0.771) 18.334 2.286 ( 3.906 3.906 -1.430) 5.707 2.417 ( 4.360 4.360 -1.014) 6.249 2.447 ( 1.874 1.874 0.465) 2.691 2.504 ( 3.726 3.726 -0.918) 5.349 2.852 ( 4.483 4.483 5.361) 8.303 2.980 ( 3.376 3.376 -5.881) 7.575 3.181 ( 13.008 13.008 -0.133) 18.397 4.075 ( -1.764 -1.764 1.540) 2.932 4.180 ( 7.616 7.616 0.187) 10.773 4.402 ( 10.495 10.495 -0.914) 14.870 5.900 ( -12.320 -12.320 0.097) 17.423 7.172 ( -4.136 -4.136 -0.103) 5.850 7.814 ( -18.184 -18.184 -0.272) 25.718 8.470 ( -3.574 -3.574 0.460) 5.075 9.466 ( -26.060 -26.060 -1.910) 36.904 9.725 ( -24.667 -24.667 -0.020) 34.884 10.269 ( -15.570 -15.570 0.427) 22.023 10.921 ( -27.464 -27.464 0.062) 38.840 11.153 ( -13.580 -13.580 2.050) 19.315 14.017 ( 6.116 6.116 -0.590) 8.669 15.408 ( 12.140 12.140 5.868) 18.143 15.696 ( 9.125 9.125 -6.069) 14.261 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 2.517 2.707 1.117) 3.862 2.204 ( 8.630 12.106 0.166) 14.868 2.350 ( 2.350 4.131 -0.666) 4.799 2.472 ( 1.407 3.342 1.500) 3.924 2.505 ( 3.799 3.432 -1.488) 5.332 2.578 ( 3.324 2.278 -0.805) 4.109 2.944 ( 4.211 6.367 3.877) 8.562 3.036 ( 2.694 6.793 -3.883) 8.275 3.379 ( 6.668 16.216 -0.130) 17.534 4.073 ( 1.974 -3.548 0.837) 4.146 4.323 ( 8.241 4.047 -0.276) 9.185 4.585 ( 7.287 7.991 -0.425) 10.823 5.911 ( 12.661 -19.150 -0.090) 22.957 7.219 ( 9.495 -6.822 -0.343) 11.697 7.472 ( -14.944 -15.623 -0.213) 21.620 8.384 ( -8.911 -5.693 0.371) 10.581 8.723 ( -44.329 -23.841 -0.989) 50.343 9.462 ( -5.939 -41.528 -0.175) 41.951 9.988 ( -13.068 -22.217 0.073) 25.776 10.441 ( -19.509 -35.778 0.072) 40.752 10.893 ( -12.279 -13.434 1.788) 18.288 14.132 ( 5.147 9.458 -0.836) 10.800 15.593 ( 6.890 11.424 5.109) 14.286 15.819 ( 3.905 10.625 -4.961) 12.359 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 0.755 2.604 0.975) 2.881 2.312 ( 2.680 11.077 -0.198) 11.399 2.377 ( 0.525 4.064 -0.032) 4.098 2.487 ( 0.268 2.352 2.550) 3.480 2.563 ( 1.650 4.765 -2.766) 5.751 2.623 ( 1.169 1.016 -0.407) 1.601 2.993 ( 0.933 7.436 1.282) 7.603 3.086 ( 1.799 8.982 -0.829) 9.198 3.449 ( 1.263 18.379 -0.145) 18.423 4.129 ( 2.401 -5.576 0.417) 6.085 4.482 ( 5.907 6.734 -0.640) 8.981 4.671 ( 1.702 5.641 -0.035) 5.892 6.290 ( 19.819 -18.935 -0.708) 27.419 7.247 ( -5.544 -9.234 -0.273) 10.773 7.559 ( 21.792 -6.485 -0.076) 22.737 7.917 ( -31.051 -32.973 -0.086) 45.292 8.064 ( -22.315 -13.625 -0.324) 26.148 9.422 ( 0.517 -44.244 -0.105) 44.247 9.780 ( -6.878 -27.140 -0.225) 27.998 10.206 ( -4.957 -39.556 0.436) 39.868 10.708 ( -5.537 -13.859 1.579) 15.007 14.204 ( 1.976 10.890 -0.988) 11.112 15.681 ( 2.186 11.039 4.871) 12.263 15.865 ( 1.031 11.430 -4.543) 12.343 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 2.680 2.680 0.906) 3.897 2.392 ( 6.173 6.173 0.647) 8.754 2.415 ( 2.363 2.363 0.109) 3.343 2.518 ( 0.968 0.968 1.187) 1.811 2.569 ( 3.670 3.670 -0.024) 5.190 2.629 ( 2.499 2.499 -1.350) 3.784 3.072 ( 6.156 6.156 3.090) 9.237 3.175 ( 6.878 6.878 -3.074) 10.201 3.646 ( 10.229 10.229 -0.508) 14.475 4.020 ( -1.230 -1.230 0.073) 1.741 4.406 ( 7.229 7.229 -0.556) 10.238 4.725 ( 5.478 5.478 -0.250) 7.751 5.818 ( 8.614 8.614 0.141) 12.183 7.130 ( -2.432 -2.432 -0.216) 3.446 7.206 ( -6.988 -6.988 -0.308) 9.887 8.235 ( -32.868 -32.868 -1.155) 46.497 8.382 ( -1.232 -1.232 0.820) 1.926 8.706 ( -26.708 -26.708 0.229) 37.771 9.571 ( -19.924 -19.924 0.008) 28.177 9.757 ( -30.803 -30.803 -0.029) 43.562 10.629 ( -12.770 -12.770 1.932) 18.163 14.295 ( 6.827 6.827 -1.221) 9.731 15.765 ( 6.305 6.305 4.093) 9.811 15.968 ( 5.029 5.029 -4.048) 8.183 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 1.136 3.448 0.877) 3.735 2.441 ( 0.607 2.605 0.740) 2.775 2.464 ( 1.793 3.327 1.195) 3.964 2.513 ( -0.895 0.317 2.357) 2.541 2.636 ( 2.532 2.978 -1.151) 4.074 2.658 ( 0.278 2.669 -1.557) 3.103 3.158 ( 2.299 9.183 1.936) 9.662 3.276 ( 2.843 9.484 -1.763) 10.057 3.761 ( 2.124 12.972 -0.722) 13.165 4.032 ( 1.436 -4.078 -0.544) 4.358 4.603 ( 9.626 6.826 -0.503) 11.811 4.772 ( -0.823 4.225 -0.135) 4.306 6.168 ( 22.389 6.604 -0.485) 23.347 6.989 ( -4.976 -12.644 0.746) 13.608 7.382 ( 13.284 -4.207 -1.031) 13.972 7.439 ( -35.159 -15.629 -0.697) 38.482 8.186 ( -16.234 14.274 1.195) 21.650 8.493 ( -1.929 -49.242 -0.600) 49.284 9.260 ( -9.828 -25.122 0.163) 26.977 9.381 ( -7.209 -43.223 0.570) 43.824 10.435 ( -5.840 -13.276 1.859) 14.622 14.387 ( 2.466 7.537 -1.461) 8.064 15.845 ( 1.985 5.942 3.639) 7.245 16.029 ( 1.422 5.696 -3.635) 6.905 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 1.579 1.579 0.952) 2.428 2.474 ( 0.786 0.786 1.013) 1.504 2.485 ( 0.368 0.368 2.880) 2.926 2.502 ( -1.049 -1.049 2.629) 3.019 2.687 ( 1.779 1.779 -1.690) 3.031 2.696 ( 0.895 0.895 -1.819) 2.216 3.302 ( 4.258 4.258 3.230) 6.833 3.417 ( 4.107 4.107 -3.076) 6.572 3.935 ( 4.031 4.031 -1.188) 5.823 3.981 ( -0.612 -0.612 -1.120) 1.416 4.748 ( 6.529 6.529 -0.352) 9.240 4.818 ( -0.088 -0.088 -0.175) 0.215 6.513 ( 25.844 25.844 -0.615) 36.554 6.811 ( -4.816 -4.816 1.100) 6.899 7.199 ( -15.648 -15.648 -0.722) 22.141 7.496 ( 11.653 11.653 -2.053) 16.607 7.638 ( -28.575 -28.575 -0.923) 40.421 8.385 ( 0.574 0.574 1.957) 2.119 8.652 ( -22.489 -22.489 1.091) 31.823 8.872 ( -11.919 -11.919 0.747) 16.873 10.232 ( -6.098 -6.098 1.847) 8.820 14.489 ( 2.673 2.673 -1.748) 4.165 15.920 ( 1.846 1.846 3.043) 4.009 16.099 ( 1.672 1.672 -3.202) 3.980 =================== 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 10.0 986.593 986.593 357.378 0.000 -0.000 0.000 3/20280 20.0 200.207 200.207 43.307 0.000 -0.000 0.000 3/20280 30.0 97.287 97.287 16.271 0.000 -0.000 0.000 3/20280 40.0 62.978 62.978 9.696 0.000 -0.000 0.000 3/20280 50.0 46.166 46.166 6.924 0.000 -0.000 0.000 3/20280 60.0 36.082 36.082 5.380 0.000 -0.000 0.000 3/20280 70.0 29.330 29.330 4.383 0.000 -0.000 0.000 3/20280 80.0 24.522 24.522 3.684 0.000 -0.000 0.000 3/20280 90.0 20.960 20.960 3.167 0.000 -0.000 0.000 3/20280 100.0 18.244 18.244 2.772 0.000 -0.000 0.000 3/20280 110.0 16.123 16.123 2.461 0.000 -0.000 0.000 3/20280 120.0 14.431 14.431 2.211 0.000 -0.000 0.000 3/20280 130.0 13.056 13.056 2.007 0.000 -0.000 0.000 3/20280 140.0 11.921 11.921 1.837 0.000 -0.000 0.000 3/20280 150.0 10.969 10.969 1.694 0.000 -0.000 0.000 3/20280 160.0 10.160 10.160 1.572 0.000 -0.000 0.000 3/20280 170.0 9.466 9.466 1.467 0.000 -0.000 0.000 3/20280 180.0 8.862 8.862 1.375 0.000 -0.000 0.000 3/20280 190.0 8.334 8.334 1.295 0.000 -0.000 0.000 3/20280 200.0 7.866 7.866 1.223 0.000 -0.000 0.000 3/20280 210.0 7.450 7.450 1.160 0.000 -0.000 0.000 3/20280 220.0 7.078 7.078 1.102 0.000 -0.000 0.000 3/20280 230.0 6.742 6.742 1.051 0.000 -0.000 0.000 3/20280 240.0 6.437 6.437 1.004 0.000 -0.000 0.000 3/20280 250.0 6.160 6.160 0.961 0.000 -0.000 0.000 3/20280 260.0 5.906 5.906 0.922 0.000 -0.000 0.000 3/20280 270.0 5.673 5.673 0.886 0.000 -0.000 0.000 3/20280 280.0 5.458 5.458 0.853 0.000 -0.000 0.000 3/20280 290.0 5.260 5.260 0.822 0.000 -0.000 0.000 3/20280 300.0 5.075 5.075 0.793 0.000 -0.000 0.000 3/20280 310.0 4.904 4.904 0.767 0.000 -0.000 0.000 3/20280 320.0 4.743 4.743 0.742 0.000 -0.000 0.000 3/20280 330.0 4.594 4.594 0.719 0.000 -0.000 0.000 3/20280 340.0 4.453 4.453 0.697 0.000 -0.000 0.000 3/20280 350.0 4.321 4.321 0.676 0.000 -0.000 0.000 3/20280 360.0 4.197 4.197 0.657 0.000 -0.000 0.000 3/20280 370.0 4.080 4.080 0.639 0.000 -0.000 0.000 3/20280 380.0 3.969 3.969 0.622 0.000 -0.000 0.000 3/20280 390.0 3.865 3.865 0.605 0.000 -0.000 0.000 3/20280 400.0 3.766 3.766 0.590 0.000 -0.000 0.000 3/20280 410.0 3.671 3.671 0.575 0.000 -0.000 0.000 3/20280 420.0 3.582 3.582 0.561 0.000 -0.000 0.000 3/20280 430.0 3.497 3.497 0.548 0.000 -0.000 0.000 3/20280 440.0 3.415 3.415 0.535 0.000 -0.000 0.000 3/20280 450.0 3.338 3.338 0.523 0.000 -0.000 0.000 3/20280 460.0 3.264 3.264 0.512 0.000 -0.000 0.000 3/20280 470.0 3.193 3.193 0.501 0.000 -0.000 0.000 3/20280 480.0 3.126 3.126 0.490 0.000 -0.000 0.000 3/20280 490.0 3.061 3.061 0.480 0.000 -0.000 0.000 3/20280 500.0 2.999 2.999 0.470 0.000 -0.000 0.000 3/20280 510.0 2.939 2.939 0.461 0.000 -0.000 0.000 3/20280 520.0 2.882 2.882 0.452 0.000 -0.000 0.000 3/20280 530.0 2.826 2.826 0.443 0.000 -0.000 0.000 3/20280 540.0 2.773 2.773 0.435 0.000 -0.000 0.000 3/20280 550.0 2.722 2.722 0.427 0.000 -0.000 0.000 3/20280 560.0 2.673 2.673 0.419 0.000 -0.000 0.000 3/20280 570.0 2.626 2.626 0.412 0.000 -0.000 0.000 3/20280 580.0 2.580 2.580 0.405 0.000 -0.000 0.000 3/20280 590.0 2.536 2.536 0.398 0.000 -0.000 0.000 3/20280 600.0 2.493 2.493 0.391 0.000 -0.000 0.000 3/20280 610.0 2.452 2.452 0.385 0.000 -0.000 0.000 3/20280 620.0 2.412 2.412 0.379 0.000 -0.000 0.000 3/20280 630.0 2.373 2.373 0.372 0.000 -0.000 0.000 3/20280 640.0 2.336 2.336 0.367 0.000 -0.000 0.000 3/20280 650.0 2.300 2.300 0.361 0.000 -0.000 0.000 3/20280 660.0 2.264 2.264 0.355 0.000 -0.000 0.000 3/20280 670.0 2.230 2.230 0.350 0.000 -0.000 0.000 3/20280 680.0 2.197 2.197 0.345 0.000 -0.000 0.000 3/20280 690.0 2.165 2.165 0.340 0.000 -0.000 0.000 3/20280 700.0 2.134 2.134 0.335 0.000 -0.000 0.000 3/20280 710.0 2.104 2.104 0.330 0.000 -0.000 0.000 3/20280 720.0 2.074 2.074 0.326 0.000 -0.000 0.000 3/20280 730.0 2.046 2.046 0.321 0.000 -0.000 0.000 3/20280 740.0 2.018 2.018 0.317 0.000 -0.000 0.000 3/20280 750.0 1.991 1.991 0.313 0.000 -0.000 0.000 3/20280 760.0 1.965 1.965 0.308 0.000 -0.000 0.000 3/20280 770.0 1.939 1.939 0.304 0.000 -0.000 0.000 3/20280 780.0 1.914 1.914 0.301 0.000 -0.000 0.000 3/20280 790.0 1.890 1.890 0.297 0.000 -0.000 0.000 3/20280 800.0 1.866 1.866 0.293 0.000 -0.000 0.000 3/20280 810.0 1.843 1.843 0.289 0.000 -0.000 0.000 3/20280 820.0 1.820 1.820 0.286 0.000 -0.000 0.000 3/20280 830.0 1.798 1.798 0.282 0.000 -0.000 0.000 3/20280 840.0 1.777 1.777 0.279 0.000 -0.000 0.000 3/20280 850.0 1.756 1.756 0.276 0.000 -0.000 0.000 3/20280 860.0 1.735 1.735 0.273 0.000 -0.000 0.000 3/20280 870.0 1.715 1.715 0.269 0.000 -0.000 0.000 3/20280 880.0 1.696 1.696 0.266 0.000 -0.000 0.000 3/20280 890.0 1.676 1.676 0.263 0.000 -0.000 0.000 3/20280 900.0 1.658 1.658 0.260 0.000 -0.000 0.000 3/20280 910.0 1.639 1.639 0.258 0.000 -0.000 0.000 3/20280 920.0 1.622 1.622 0.255 0.000 -0.000 0.000 3/20280 930.0 1.604 1.604 0.252 0.000 -0.000 0.000 3/20280 940.0 1.587 1.587 0.249 0.000 -0.000 0.000 3/20280 950.0 1.570 1.570 0.247 0.000 -0.000 0.000 3/20280 960.0 1.554 1.554 0.244 0.000 -0.000 0.000 3/20280 970.0 1.538 1.538 0.242 0.000 -0.000 0.000 3/20280 980.0 1.522 1.522 0.239 0.000 -0.000 0.000 3/20280 990.0 1.507 1.507 0.237 0.000 -0.000 0.000 3/20280 1000.0 1.491 1.491 0.234 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 2026-01-08 08:08:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|