----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:45:34]------------------------- 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 3.839408370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.839408370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.065863250000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14691730345136 15.999 2 O 0.00000000000000 0.50000000000000 0.85308269654864 15.999 3 O 0.50000000000000 0.00000000000000 0.14691730345136 15.999 4 O 0.50000000000000 0.00000000000000 0.85308269654864 15.999 *5 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 *6 Bi 0.50000000000000 0.50000000000000 0.27181101757152 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72818898242848 208.980 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.839408370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.839408370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.065863250000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14691730345136 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.85308269654864 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.14691730345136 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.85308269654864 15.999 > 4 *5 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.27181101757152 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.72818898242848 208.980 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.518225109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.518225109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.131726499999999 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07345865172568 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07345865172568 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07345865172568 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07345865172568 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07345865172568 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07345865172568 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07345865172568 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07345865172568 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07345865172568 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57345865172568 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57345865172568 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57345865172568 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57345865172568 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57345865172568 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57345865172568 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57345865172568 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57345865172568 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57345865172568 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42654134827432 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.42654134827432 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.42654134827432 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.42654134827432 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.42654134827432 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.42654134827432 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.42654134827432 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.42654134827432 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.42654134827432 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.92654134827432 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.92654134827432 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.92654134827432 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.92654134827432 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.92654134827432 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.92654134827432 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.92654134827432 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.92654134827432 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.92654134827432 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.07345865172568 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.07345865172568 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.07345865172568 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.07345865172568 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.07345865172568 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.07345865172568 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.07345865172568 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.07345865172568 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.07345865172568 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.57345865172568 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.57345865172568 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.57345865172568 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.57345865172568 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.57345865172568 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.57345865172568 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.57345865172568 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.57345865172568 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.57345865172568 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.42654134827432 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.42654134827432 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.42654134827432 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.42654134827432 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.42654134827432 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.42654134827432 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.42654134827432 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.42654134827432 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.42654134827432 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.92654134827432 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.92654134827432 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.92654134827432 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.92654134827432 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.92654134827432 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.92654134827432 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.92654134827432 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.92654134827432 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.92654134827432 15.999 > 4 *73 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 5 74 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 5 75 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 5 76 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 5 77 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 5 78 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 5 79 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 5 80 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 5 81 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 5 82 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 5 83 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 5 84 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 5 85 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 5 86 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 5 87 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 5 88 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 5 89 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 5 90 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.13590550878576 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.13590550878576 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.13590550878576 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.13590550878576 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.13590550878576 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.13590550878576 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.13590550878576 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.13590550878576 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.13590550878576 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.63590550878576 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.63590550878576 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.63590550878576 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.63590550878576 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.63590550878576 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.63590550878576 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.63590550878576 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.63590550878576 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.63590550878576 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.36409449121424 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.36409449121424 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.36409449121424 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.36409449121424 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.36409449121424 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.36409449121424 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.36409449121424 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.36409449121424 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.36409449121424 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.86409449121424 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.86409449121424 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.86409449121424 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.86409449121424 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.86409449121424 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.86409449121424 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.86409449121424 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.86409449121424 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.86409449121424 208.980 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4506101 0.0000000 0.0000000 0.0000000 6.4506101 0.0000000 0.0000000 0.0000000 5.7397472 -------------------------- Born effective charges -------------------------- 1 O -3.8147829 0.0000000 0.0000000 0.0000000 -2.1409575 0.0000000 0.0000000 0.0000000 -2.2648725 2 O -3.8147829 0.0000000 0.0000000 0.0000000 -2.1409575 0.0000000 0.0000000 0.0000000 -2.2648725 3 O -2.1409575 0.0000000 0.0000000 0.0000000 -3.8147829 0.0000000 0.0000000 0.0000000 -2.2648725 4 O -2.1409575 0.0000000 0.0000000 0.0000000 -3.8147829 0.0000000 0.0000000 0.0000000 -2.2648725 5 Tm 3.6890446 0.0000000 0.0000000 0.0000000 3.6890446 0.0000000 0.0000000 0.0000000 5.4270929 6 Bi 5.0918617 0.0000000 0.0000000 0.0000000 5.0918617 0.0000000 0.0000000 0.0000000 2.7263696 7 Bi 5.0918617 0.0000000 0.0000000 0.0000000 5.0918617 0.0000000 0.0000000 0.0000000 2.7263696 8 Br -1.9612872 0.0000000 0.0000000 0.0000000 -1.9612872 0.0000000 0.0000000 0.0000000 -1.8203422 ---------------------------------------------------------------------------- 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: 0.361 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.369 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:45:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:45:39]------------------------- 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 3.839408370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.839408370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.065863250000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14691730345136 15.999 2 O 0.00000000000000 0.50000000000000 0.85308269654864 15.999 3 O 0.50000000000000 0.00000000000000 0.14691730345136 15.999 4 O 0.50000000000000 0.00000000000000 0.85308269654864 15.999 5 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 6 Bi 0.50000000000000 0.50000000000000 0.27181101757152 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72818898242848 208.980 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.518225109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.518225109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.131726499999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07345865172568 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07345865172568 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07345865172568 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07345865172568 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07345865172568 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07345865172568 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07345865172568 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07345865172568 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07345865172568 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57345865172568 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57345865172568 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57345865172568 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57345865172568 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57345865172568 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57345865172568 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57345865172568 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57345865172568 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57345865172568 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42654134827432 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42654134827432 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42654134827432 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42654134827432 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42654134827432 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42654134827432 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42654134827432 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42654134827432 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42654134827432 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92654134827432 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92654134827432 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92654134827432 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92654134827432 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92654134827432 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92654134827432 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92654134827432 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92654134827432 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92654134827432 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.07345865172568 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07345865172568 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07345865172568 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07345865172568 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07345865172568 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07345865172568 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07345865172568 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07345865172568 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07345865172568 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57345865172568 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57345865172568 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57345865172568 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57345865172568 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57345865172568 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57345865172568 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57345865172568 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57345865172568 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57345865172568 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42654134827432 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42654134827432 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42654134827432 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42654134827432 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42654134827432 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42654134827432 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42654134827432 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42654134827432 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42654134827432 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92654134827432 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92654134827432 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92654134827432 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92654134827432 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92654134827432 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92654134827432 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92654134827432 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92654134827432 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92654134827432 15.999 > 55 73 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 73 74 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 73 75 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 73 76 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 73 77 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 73 78 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 73 79 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 73 80 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 73 81 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 73 82 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 73 83 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 73 84 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 73 85 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 73 86 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 73 87 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 73 88 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 73 89 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 73 90 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13590550878576 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13590550878576 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13590550878576 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13590550878576 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13590550878576 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13590550878576 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13590550878576 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13590550878576 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13590550878576 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63590550878576 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63590550878576 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63590550878576 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63590550878576 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63590550878576 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63590550878576 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63590550878576 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63590550878576 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63590550878576 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36409449121424 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36409449121424 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36409449121424 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36409449121424 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36409449121424 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36409449121424 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36409449121424 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36409449121424 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36409449121424 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86409449121424 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86409449121424 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86409449121424 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86409449121424 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86409449121424 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86409449121424 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86409449121424 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86409449121424 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86409449121424 208.980 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4506101 0.0000000 0.0000000 0.0000000 6.4506101 0.0000000 0.0000000 0.0000000 5.7397472 -------------------------- Born effective charges -------------------------- 1 O -3.8147829 0.0000000 0.0000000 0.0000000 -2.1409575 0.0000000 0.0000000 0.0000000 -2.2648725 2 O -3.8147829 0.0000000 0.0000000 0.0000000 -2.1409575 0.0000000 0.0000000 0.0000000 -2.2648725 3 O -2.1409575 0.0000000 0.0000000 0.0000000 -3.8147829 0.0000000 0.0000000 0.0000000 -2.2648725 4 O -2.1409575 0.0000000 0.0000000 0.0000000 -3.8147829 0.0000000 0.0000000 0.0000000 -2.2648725 5 Tm 3.6890446 0.0000000 0.0000000 0.0000000 3.6890446 0.0000000 0.0000000 0.0000000 5.4270929 6 Bi 5.0918617 0.0000000 0.0000000 0.0000000 5.0918617 0.0000000 0.0000000 0.0000000 2.7263696 7 Bi 5.0918617 0.0000000 0.0000000 0.0000000 5.0918617 0.0000000 0.0000000 0.0000000 2.7263696 8 Br -1.9612872 0.0000000 0.0000000 0.0000000 -1.9612872 0.0000000 0.0000000 0.0000000 -1.8203422 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:45:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:45:48]------------------------- 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 3.839408370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.839408370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.065863250000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14691730345136 15.999 2 O 0.00000000000000 0.50000000000000 0.85308269654864 15.999 3 O 0.50000000000000 0.00000000000000 0.14691730345136 15.999 4 O 0.50000000000000 0.00000000000000 0.85308269654864 15.999 5 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 6 Bi 0.50000000000000 0.50000000000000 0.27181101757152 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72818898242848 208.980 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.518225109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.518225109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.131726499999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07345865172568 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07345865172568 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07345865172568 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07345865172568 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07345865172568 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07345865172568 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07345865172568 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07345865172568 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07345865172568 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57345865172568 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57345865172568 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57345865172568 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57345865172568 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57345865172568 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57345865172568 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57345865172568 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57345865172568 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57345865172568 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42654134827432 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42654134827432 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42654134827432 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42654134827432 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42654134827432 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42654134827432 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42654134827432 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42654134827432 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42654134827432 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92654134827432 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92654134827432 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92654134827432 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92654134827432 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92654134827432 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92654134827432 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92654134827432 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92654134827432 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92654134827432 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.07345865172568 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07345865172568 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07345865172568 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07345865172568 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07345865172568 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07345865172568 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07345865172568 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07345865172568 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07345865172568 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57345865172568 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57345865172568 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57345865172568 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57345865172568 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57345865172568 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57345865172568 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57345865172568 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57345865172568 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57345865172568 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42654134827432 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42654134827432 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42654134827432 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42654134827432 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42654134827432 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42654134827432 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42654134827432 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42654134827432 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42654134827432 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92654134827432 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92654134827432 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92654134827432 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92654134827432 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92654134827432 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92654134827432 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92654134827432 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92654134827432 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92654134827432 15.999 > 55 73 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 73 74 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 73 75 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 73 76 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 73 77 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 73 78 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 73 79 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 73 80 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 73 81 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 73 82 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 73 83 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 73 84 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 73 85 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 73 86 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 73 87 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 73 88 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 73 89 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 73 90 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13590550878576 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13590550878576 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13590550878576 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13590550878576 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13590550878576 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13590550878576 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13590550878576 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13590550878576 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13590550878576 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63590550878576 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63590550878576 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63590550878576 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63590550878576 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63590550878576 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63590550878576 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63590550878576 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63590550878576 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63590550878576 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36409449121424 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36409449121424 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36409449121424 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36409449121424 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36409449121424 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36409449121424 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36409449121424 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36409449121424 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36409449121424 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86409449121424 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86409449121424 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86409449121424 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86409449121424 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86409449121424 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86409449121424 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86409449121424 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86409449121424 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86409449121424 208.980 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4506101 0.0000000 0.0000000 0.0000000 6.4506101 0.0000000 0.0000000 0.0000000 5.7397472 -------------------------- Born effective charges -------------------------- 1 O -3.8147829 0.0000000 0.0000000 0.0000000 -2.1409575 0.0000000 0.0000000 0.0000000 -2.2648725 2 O -3.8147829 0.0000000 0.0000000 0.0000000 -2.1409575 0.0000000 0.0000000 0.0000000 -2.2648725 3 O -2.1409575 0.0000000 0.0000000 0.0000000 -3.8147829 0.0000000 0.0000000 0.0000000 -2.2648725 4 O -2.1409575 0.0000000 0.0000000 0.0000000 -3.8147829 0.0000000 0.0000000 0.0000000 -2.2648725 5 Tm 3.6890446 0.0000000 0.0000000 0.0000000 3.6890446 0.0000000 0.0000000 0.0000000 5.4270929 6 Bi 5.0918617 0.0000000 0.0000000 0.0000000 5.0918617 0.0000000 0.0000000 0.0000000 2.7263696 7 Bi 5.0918617 0.0000000 0.0000000 0.0000000 5.0918617 0.0000000 0.0000000 0.0000000 2.7263696 8 Br -1.9612872 0.0000000 0.0000000 0.0000000 -1.9612872 0.0000000 0.0000000 0.0000000 -1.8203422 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 9.468 ( 0.000 0.000 0.000) 0.000 12.385 ( 0.000 0.000 0.000) 0.000 13.325 ( 0.000 0.000 0.000) 0.000 14.128 ( 0.000 0.000 0.000) 0.000 14.128 ( 0.000 0.000 0.000) 0.000 14.281 ( 0.000 0.000 0.000) 0.000 14.281 ( 0.000 0.000 0.000) 0.000 16.421 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 17.419 0.000 0.000) 17.419 0.616 ( 29.440 0.000 0.000) 29.440 0.880 ( 42.724 0.000 0.000) 42.724 1.827 ( 3.918 0.000 0.000) 3.918 1.900 ( 10.450 0.000 0.000) 10.450 2.270 ( 0.997 0.000 0.000) 0.997 2.472 ( 1.991 0.000 0.000) 1.991 2.687 ( 2.783 0.000 0.000) 2.783 3.143 ( -0.859 0.000 0.000) 0.859 3.247 ( 4.523 0.000 0.000) 4.523 3.808 ( 4.661 0.000 0.000) 4.661 5.545 ( -12.449 0.000 0.000) 12.449 8.530 ( 12.777 0.000 0.000) 12.777 9.022 ( 12.931 0.000 0.000) 12.931 9.049 ( 12.838 0.000 0.000) 12.838 9.445 ( -0.850 0.000 0.000) 0.850 11.956 ( 4.743 0.000 0.000) 4.743 12.343 ( -3.925 0.000 0.000) 3.925 13.308 ( -1.491 0.000 0.000) 1.491 14.086 ( -4.211 0.000 0.000) 4.211 14.199 ( 6.739 0.000 0.000) 6.739 14.257 ( -2.406 0.000 0.000) 2.406 16.278 ( -10.567 0.000 0.000) 10.567 16.543 ( -0.111 0.000 0.000) 0.111 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 19.894 0.000 0.000) 19.894 1.160 ( 24.518 0.000 0.000) 24.518 1.685 ( 36.869 0.000 0.000) 36.869 1.927 ( 5.597 0.000 0.000) 5.597 2.131 ( 10.260 0.000 0.000) 10.260 2.298 ( 1.679 0.000 0.000) 1.679 2.562 ( 8.040 0.000 0.000) 8.040 2.751 ( 3.016 0.000 0.000) 3.016 3.118 ( -1.628 0.000 0.000) 1.628 3.352 ( 5.992 0.000 0.000) 5.992 3.970 ( 11.482 0.000 0.000) 11.482 5.244 ( -16.099 0.000 0.000) 16.099 8.893 ( 22.840 0.000 0.000) 22.840 9.127 ( -7.783 0.000 0.000) 7.783 9.393 ( 23.506 0.000 0.000) 23.506 9.628 ( 19.931 0.000 0.000) 19.931 12.084 ( 7.508 0.000 0.000) 7.508 12.242 ( -5.877 0.000 0.000) 5.877 13.277 ( -1.224 0.000 0.000) 1.224 13.960 ( -8.404 0.000 0.000) 8.404 14.186 ( -4.698 0.000 0.000) 4.698 14.380 ( 10.783 0.000 0.000) 10.783 16.039 ( -12.992 0.000 0.000) 12.992 16.476 ( -6.534 0.000 0.000) 6.534 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 20.547 0.000 0.000) 20.547 1.592 ( 18.673 0.000 0.000) 18.673 2.036 ( 5.121 0.000 0.000) 5.121 2.265 ( 3.687 0.000 0.000) 3.687 2.320 ( 25.484 0.000 0.000) 25.484 2.334 ( 1.831 0.000 0.000) 1.831 2.786 ( 0.240 0.000 0.000) 0.240 2.790 ( 12.889 0.000 0.000) 12.889 3.079 ( -2.201 0.000 0.000) 2.201 3.518 ( 11.578 0.000 0.000) 11.578 4.244 ( 15.016 0.000 0.000) 15.016 4.950 ( -12.200 0.000 0.000) 12.200 8.869 ( -16.245 0.000 0.000) 16.245 9.412 ( 28.062 0.000 0.000) 28.062 9.938 ( 30.183 0.000 0.000) 30.183 10.066 ( 21.564 0.000 0.000) 21.564 12.116 ( -6.508 0.000 0.000) 6.508 12.234 ( 6.867 0.000 0.000) 6.867 13.280 ( 2.055 0.000 0.000) 2.055 13.750 ( -12.545 0.000 0.000) 12.545 14.071 ( -6.662 0.000 0.000) 6.662 14.608 ( 11.523 0.000 0.000) 11.523 15.766 ( -14.108 0.000 0.000) 14.108 16.294 ( -11.078 0.000 0.000) 11.078 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 20.027 0.000 0.000) 20.027 1.912 ( 13.342 0.000 0.000) 13.342 2.125 ( 3.682 0.000 0.000) 3.682 2.312 ( 1.487 0.000 0.000) 1.487 2.367 ( 1.353 0.000 0.000) 1.353 2.663 ( 6.450 0.000 0.000) 6.450 2.792 ( 3.486 0.000 0.000) 3.486 2.997 ( 6.360 0.000 0.000) 6.360 3.032 ( -2.423 0.000 0.000) 2.423 3.824 ( 17.885 0.000 0.000) 17.885 4.538 ( 13.641 0.000 0.000) 13.641 4.789 ( -3.467 0.000 0.000) 3.467 8.518 ( -17.887 0.000 0.000) 17.887 9.978 ( 27.395 0.000 0.000) 27.395 10.453 ( 16.678 0.000 0.000) 16.678 10.573 ( 32.530 0.000 0.000) 32.530 11.986 ( -6.296 0.000 0.000) 6.296 12.341 ( 3.672 0.000 0.000) 3.672 13.371 ( 7.029 0.000 0.000) 7.029 13.458 ( -16.483 0.000 0.000) 16.483 13.924 ( -7.785 0.000 0.000) 7.785 14.823 ( 9.584 0.000 0.000) 9.584 15.478 ( -14.516 0.000 0.000) 14.516 16.057 ( -11.950 0.000 0.000) 11.950 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 17.442 0.000 0.000) 17.442 2.132 ( 8.797 0.000 0.000) 8.797 2.183 ( 2.114 0.000 0.000) 2.114 2.333 ( 0.787 0.000 0.000) 0.787 2.384 ( 0.221 0.000 0.000) 0.221 2.653 ( -2.731 0.000 0.000) 2.731 2.910 ( 4.976 0.000 0.000) 4.976 2.986 ( -2.048 0.000 0.000) 2.048 3.031 ( -2.348 0.000 0.000) 2.348 4.171 ( 15.236 0.000 0.000) 15.236 4.770 ( 9.111 0.000 0.000) 9.111 4.795 ( 2.997 0.000 0.000) 2.997 8.189 ( -14.080 0.000 0.000) 14.080 10.469 ( 20.548 0.000 0.000) 20.548 10.725 ( 10.279 0.000 0.000) 10.279 11.212 ( 30.412 0.000 0.000) 30.412 11.873 ( -4.785 0.000 0.000) 4.785 12.387 ( 1.181 0.000 0.000) 1.181 13.096 ( -19.350 0.000 0.000) 19.350 13.541 ( 9.055 0.000 0.000) 9.055 13.772 ( -6.975 0.000 0.000) 6.975 14.982 ( 6.112 0.000 0.000) 6.112 15.199 ( -12.687 0.000 0.000) 12.687 15.840 ( -9.079 0.000 0.000) 9.079 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 8.118 0.000 0.000) 8.118 2.211 ( 0.680 0.000 0.000) 0.680 2.264 ( 4.075 0.000 0.000) 4.075 2.347 ( 0.653 0.000 0.000) 0.653 2.374 ( -0.980 0.000 0.000) 0.980 2.609 ( -1.263 0.000 0.000) 1.263 2.954 ( -3.579 0.000 0.000) 3.579 2.956 ( -0.841 0.000 0.000) 0.841 2.973 ( 1.475 0.000 0.000) 1.475 4.389 ( 5.833 0.000 0.000) 5.833 4.857 ( 2.089 0.000 0.000) 2.089 4.893 ( 3.124 0.000 0.000) 3.124 7.987 ( -5.399 0.000 0.000) 5.399 10.761 ( 7.809 0.000 0.000) 7.809 10.863 ( 3.464 0.000 0.000) 3.464 11.732 ( 18.324 0.000 0.000) 18.324 11.805 ( -1.821 0.000 0.000) 1.821 12.399 ( 0.227 0.000 0.000) 0.227 12.728 ( -14.394 0.000 0.000) 14.394 13.667 ( -2.979 0.000 0.000) 2.979 13.690 ( 4.575 0.000 0.000) 4.575 15.005 ( -5.639 0.000 0.000) 5.639 15.065 ( 2.073 0.000 0.000) 2.073 15.712 ( -3.408 0.000 0.000) 3.408 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 12.624 12.624 0.000) 17.854 0.545 ( 13.303 13.303 0.000) 18.813 1.372 ( 30.733 30.733 0.000) 43.463 1.925 ( 6.612 6.612 0.000) 9.351 1.951 ( 7.141 7.141 0.000) 10.099 2.303 ( 2.228 2.228 0.000) 3.151 2.484 ( 1.492 1.492 0.000) 2.110 2.730 ( 3.376 3.376 0.000) 4.775 3.151 ( -1.513 -1.513 0.000) 2.140 3.305 ( 7.353 7.353 0.000) 10.399 3.833 ( 3.083 3.083 0.000) 4.360 5.444 ( -9.547 -9.547 0.000) 13.501 8.394 ( -0.336 -0.336 0.000) 0.475 8.791 ( -5.040 -5.040 0.000) 7.127 9.400 ( -3.519 -3.519 0.000) 4.976 9.501 ( 25.205 25.205 0.000) 35.645 12.106 ( 9.525 9.525 0.000) 13.470 12.315 ( -2.625 -2.625 0.000) 3.712 13.260 ( -3.625 -3.625 0.000) 5.126 13.964 ( -8.184 -8.184 0.000) 11.574 14.131 ( -7.274 -7.274 0.000) 10.287 14.345 ( 10.380 10.380 0.000) 14.680 16.211 ( -7.454 -7.454 0.000) 10.542 16.665 ( 4.898 4.898 0.000) 6.927 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 18.039 7.899 0.000) 19.693 1.002 ( 26.257 -6.352 0.000) 27.014 1.960 ( 26.596 19.238 0.000) 32.825 2.034 ( 5.711 9.862 0.000) 11.396 2.163 ( 9.825 3.139 0.000) 10.314 2.354 ( 3.232 4.402 0.000) 5.461 2.560 ( 7.211 -0.048 0.000) 7.212 2.795 ( 2.545 3.667 0.000) 4.464 3.120 ( -1.046 1.626 0.000) 1.933 3.466 ( 7.729 10.093 0.000) 12.713 3.963 ( 10.377 -0.234 0.000) 10.380 5.197 ( -14.048 -4.735 0.000) 14.824 8.601 ( 18.703 -20.267 0.000) 27.578 8.816 ( 5.605 -21.278 0.000) 22.003 9.283 ( -6.435 -4.094 0.000) 7.627 10.026 ( 25.750 23.089 0.000) 34.586 12.251 ( -3.485 1.199 0.000) 3.686 12.285 ( 8.404 16.033 0.000) 18.102 13.188 ( -3.184 -8.566 0.000) 9.139 13.778 ( -10.548 -13.828 0.000) 17.392 13.998 ( -6.573 -13.734 0.000) 15.226 14.579 ( 12.610 15.349 0.000) 19.865 16.010 ( -11.907 -4.360 0.000) 12.680 16.667 ( -3.975 14.176 0.000) 14.723 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 19.701 5.484 0.000) 20.450 1.495 ( 22.005 -6.401 0.000) 22.917 2.150 ( 5.592 10.492 0.000) 11.889 2.286 ( 3.156 2.161 0.000) 3.825 2.325 ( 6.719 4.659 0.000) 8.176 2.514 ( 15.093 9.027 0.000) 17.586 2.778 ( 12.749 -1.141 0.000) 12.800 2.816 ( -0.436 2.545 0.000) 2.582 3.104 ( -1.066 4.706 0.000) 4.825 3.641 ( 11.023 11.133 0.000) 15.666 4.230 ( 15.085 -1.209 0.000) 15.134 4.928 ( -11.624 -2.167 0.000) 11.824 8.816 ( -9.885 -7.558 0.000) 12.443 9.069 ( 26.693 -28.547 0.000) 39.083 9.312 ( 12.868 -31.465 0.000) 33.994 10.509 ( 22.137 15.573 0.000) 27.065 12.182 ( -3.290 7.126 0.000) 7.849 12.428 ( 5.289 15.837 0.000) 16.697 13.153 ( 0.101 -12.746 0.000) 12.746 13.535 ( -13.789 -17.711 0.000) 22.446 13.859 ( -7.188 -15.889 0.000) 17.439 14.836 ( 12.640 18.663 0.000) 22.541 15.752 ( -13.510 -2.487 0.000) 13.737 16.533 ( -8.776 19.535 0.000) 21.416 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 19.682 4.383 0.000) 20.164 1.871 ( 15.530 -2.811 0.000) 15.782 2.250 ( 4.273 11.526 0.000) 12.293 2.327 ( 1.398 1.514 0.000) 2.061 2.390 ( 1.773 3.327 0.000) 3.770 2.784 ( 7.716 7.152 0.000) 10.521 2.790 ( 0.639 0.486 0.000) 0.803 2.987 ( 6.691 -0.883 0.000) 6.749 3.066 ( -2.631 5.264 0.000) 5.885 3.922 ( 16.222 9.258 0.000) 18.677 4.528 ( 13.901 -0.831 0.000) 13.926 4.769 ( -3.736 -1.944 0.000) 4.212 8.521 ( -16.819 0.058 0.000) 16.819 9.623 ( 27.554 -31.183 0.000) 41.613 9.678 ( 20.664 -46.396 0.000) 50.790 10.909 ( 17.829 3.146 0.000) 18.104 12.123 ( -2.356 14.139 0.000) 14.334 12.488 ( 1.045 10.062 0.000) 10.116 13.174 ( 0.330 -19.056 0.000) 19.059 13.226 ( -16.877 -19.662 0.000) 25.912 13.736 ( -3.773 -12.378 0.000) 12.940 15.069 ( 10.350 20.767 0.000) 23.203 15.478 ( -13.604 -0.566 0.000) 13.616 16.341 ( -9.781 23.438 0.000) 25.397 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 17.439 4.091 0.000) 17.913 2.120 ( 9.431 -0.459 0.000) 9.442 2.318 ( 2.591 10.649 0.000) 10.960 2.350 ( 0.954 3.518 0.000) 3.645 2.412 ( 0.542 3.452 0.000) 3.494 2.750 ( -1.778 6.683 0.000) 6.915 2.928 ( 4.204 1.182 0.000) 4.367 3.014 ( -2.040 4.458 0.000) 4.903 3.027 ( -2.209 -0.297 0.000) 2.229 4.237 ( 13.911 6.451 0.000) 15.333 4.764 ( 9.339 -0.370 0.000) 9.346 4.769 ( 2.729 -2.594 0.000) 3.765 8.203 ( -13.809 1.196 0.000) 13.861 10.068 ( 16.939 -47.158 0.000) 50.108 10.131 ( 21.925 -30.285 0.000) 37.389 11.221 ( 13.137 -14.833 0.000) 19.814 12.102 ( 0.797 20.774 0.000) 20.789 12.496 ( 0.364 5.674 0.000) 5.686 12.870 ( -18.292 -18.524 0.000) 26.034 13.104 ( -7.164 -33.721 0.000) 34.473 13.747 ( 4.250 -3.708 0.000) 5.640 15.223 ( -11.297 2.184 0.000) 11.506 15.240 ( 6.576 22.022 0.000) 22.983 16.163 ( -7.428 26.350 0.000) 27.377 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 8.639 4.573 0.000) 9.774 2.250 ( 3.426 -0.209 0.000) 3.432 2.356 ( 1.188 6.442 0.000) 6.550 2.361 ( 0.073 8.432 0.000) 8.433 2.415 ( -0.157 4.113 0.000) 4.116 2.724 ( -0.689 9.151 0.000) 9.176 2.949 ( -3.726 -0.390 0.000) 3.746 2.953 ( -0.484 -0.135 0.000) 0.502 3.009 ( 0.809 3.913 0.000) 3.996 4.438 ( 5.375 4.795 0.000) 7.203 4.828 ( 2.033 -2.908 0.000) 3.548 4.891 ( 3.227 -0.056 0.000) 3.228 8.005 ( -5.340 1.393 0.000) 5.519 10.311 ( 6.523 -42.165 0.000) 42.667 10.451 ( 8.806 -27.822 0.000) 29.183 11.414 ( 5.330 -31.820 0.000) 32.263 12.176 ( 6.223 24.108 0.000) 24.898 12.512 ( 0.962 7.541 0.000) 7.602 12.529 ( -13.802 -14.979 0.000) 20.369 12.956 ( -5.345 -46.606 0.000) 46.912 13.838 ( 3.205 -1.585 0.000) 3.575 15.054 ( -4.765 4.952 0.000) 6.872 15.329 ( 2.228 22.609 0.000) 22.719 16.058 ( -2.767 28.004 0.000) 28.141 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 14.226 14.226 0.000) 20.119 1.077 ( 13.493 13.493 0.000) 19.081 2.240 ( 5.973 5.973 0.000) 8.447 2.273 ( 10.240 10.240 0.000) 14.481 2.317 ( 15.127 15.127 0.000) 21.394 2.439 ( 4.353 4.353 0.000) 6.156 2.584 ( 3.729 3.729 0.000) 5.274 2.844 ( 0.634 0.634 0.000) 0.896 3.214 ( 6.671 6.671 0.000) 9.434 3.702 ( 11.878 11.878 0.000) 16.797 3.999 ( 5.507 5.507 0.000) 7.788 5.057 ( -8.977 -8.977 0.000) 12.695 8.358 ( -1.777 -1.777 0.000) 2.513 8.486 ( -10.087 -10.087 0.000) 14.265 9.166 ( -8.476 -8.476 0.000) 11.986 10.408 ( 14.609 14.609 0.000) 20.660 12.303 ( 4.128 4.128 0.000) 5.838 12.603 ( 13.993 13.993 0.000) 19.789 12.964 ( -12.450 -12.450 0.000) 17.607 13.473 ( -16.338 -16.338 0.000) 23.105 13.752 ( -10.406 -10.406 0.000) 14.717 14.912 ( 17.186 17.186 0.000) 24.304 15.868 ( -9.109 -9.109 0.000) 12.882 16.877 ( 5.560 5.560 0.000) 7.863 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 17.536 11.048 0.000) 20.726 1.450 ( 21.184 3.384 0.000) 21.452 2.333 ( 3.081 3.482 0.000) 4.650 2.426 ( 5.560 14.737 0.000) 15.751 2.467 ( 2.462 8.598 0.000) 8.943 2.621 ( 11.216 2.676 0.000) 11.531 2.755 ( 12.030 -0.684 0.000) 12.050 2.839 ( -0.453 -0.326 0.000) 0.559 3.308 ( 1.477 12.969 0.000) 13.053 3.916 ( 10.795 15.290 0.000) 18.717 4.219 ( 14.858 1.109 0.000) 14.899 4.862 ( -9.570 -4.500 0.000) 10.575 8.427 ( 3.656 -26.466 0.000) 26.717 8.511 ( 15.550 -22.957 0.000) 27.728 8.935 ( -14.077 -9.756 0.000) 17.127 10.625 ( 7.672 -2.188 0.000) 7.978 12.400 ( 4.811 13.561 0.000) 14.389 12.634 ( -12.573 -9.175 0.000) 15.564 12.903 ( 7.553 1.487 0.000) 7.698 13.128 ( -17.885 -22.276 0.000) 28.567 13.578 ( -6.676 -11.736 0.000) 13.502 15.246 ( 15.747 20.969 0.000) 26.223 15.667 ( -10.593 -5.542 0.000) 11.956 16.900 ( -2.511 14.685 0.000) 14.898 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 18.714 9.174 0.000) 20.841 1.854 ( 18.047 2.033 0.000) 18.161 2.364 ( 0.684 2.290 0.000) 2.390 2.501 ( 1.222 7.220 0.000) 7.323 2.544 ( 6.035 16.324 0.000) 17.404 2.790 ( 4.379 0.203 0.000) 4.384 2.857 ( 3.383 0.500 0.000) 3.420 2.970 ( 7.718 -0.435 0.000) 7.731 3.279 ( -3.476 13.430 0.000) 13.873 4.162 ( 13.259 13.833 0.000) 19.161 4.522 ( 14.378 0.976 0.000) 14.411 4.713 ( -4.386 -3.507 0.000) 5.615 8.489 ( -8.266 -6.072 0.000) 10.257 8.744 ( 5.877 -42.852 0.000) 43.253 8.918 ( 23.649 -35.363 0.000) 42.542 10.727 ( 2.374 -17.230 0.000) 17.393 12.360 ( -13.675 -27.586 0.000) 30.790 12.447 ( -2.481 11.237 0.000) 11.508 12.796 ( -12.595 -18.235 0.000) 22.162 12.960 ( -3.521 4.072 0.000) 5.383 13.527 ( 2.322 -9.378 0.000) 9.661 15.460 ( -9.653 -0.750 0.000) 9.682 15.529 ( 12.160 23.246 0.000) 26.234 16.810 ( -5.697 20.761 0.000) 21.529 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 17.394 8.367 0.000) 19.301 2.147 ( 10.931 3.613 0.000) 11.512 2.376 ( 0.555 2.018 0.000) 2.093 2.519 ( 0.615 6.716 0.000) 6.744 2.653 ( 4.590 18.132 0.000) 18.704 2.837 ( 2.057 2.384 0.000) 3.149 2.935 ( 2.760 -0.070 0.000) 2.761 3.030 ( -1.631 1.191 0.000) 2.019 3.201 ( -3.650 12.297 0.000) 12.827 4.415 ( 11.114 10.805 0.000) 15.501 4.694 ( 1.832 -4.781 0.000) 5.120 4.768 ( 9.737 1.207 0.000) 9.812 8.206 ( -14.130 -2.609 0.000) 14.369 9.061 ( 19.714 -50.530 0.000) 54.240 9.404 ( 23.294 -39.269 0.000) 45.658 10.707 ( -4.661 -32.163 0.000) 32.499 12.096 ( -12.521 -41.901 0.000) 43.732 12.254 ( -12.925 -18.678 0.000) 22.713 12.700 ( 0.186 12.892 0.000) 12.893 12.811 ( -9.002 2.258 0.000) 9.281 13.623 ( 5.458 -8.725 0.000) 10.291 15.294 ( -6.630 5.162 0.000) 8.402 15.726 ( 7.463 24.334 0.000) 25.453 16.697 ( -4.999 24.340 0.000) 24.848 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 3.485 4.501 0.000) 5.693 2.344 ( 7.654 7.716 0.000) 10.868 2.392 ( 2.216 2.626 0.000) 3.436 2.527 ( 0.186 6.662 0.000) 6.665 2.716 ( 1.505 20.247 0.000) 20.303 2.882 ( 1.967 5.239 0.000) 5.597 2.949 ( -4.389 1.098 0.000) 4.525 2.953 ( -0.534 0.306 0.000) 0.615 3.151 ( -1.169 10.205 0.000) 10.272 4.576 ( 4.349 8.765 0.000) 9.785 4.742 ( 1.834 -5.555 0.000) 5.850 4.901 ( 3.403 1.384 0.000) 3.673 8.000 ( -5.607 -4.223 0.000) 7.019 9.414 ( 12.140 -43.843 0.000) 45.492 9.772 ( 11.030 -37.678 0.000) 39.259 10.570 ( -6.485 -48.791 0.000) 49.220 11.889 ( -6.577 -53.006 0.000) 53.412 12.060 ( -5.224 -24.406 0.000) 24.959 12.670 ( -4.023 2.867 0.000) 4.940 12.714 ( 0.580 21.104 0.000) 21.112 13.705 ( 2.220 -10.961 0.000) 11.184 15.203 ( -2.313 9.756 0.000) 10.026 15.826 ( 2.488 24.725 0.000) 24.850 16.625 ( -1.932 26.009 0.000) 26.081 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 15.029 15.029 0.000) 21.254 1.637 ( 14.417 14.417 0.000) 20.389 2.388 ( 1.856 1.856 0.000) 2.625 2.626 ( 4.638 4.638 0.000) 6.559 2.673 ( 4.956 4.956 0.000) 7.008 2.718 ( 11.810 11.810 0.000) 16.702 2.783 ( 5.650 5.650 0.000) 7.990 2.830 ( -0.035 -0.035 0.000) 0.049 3.499 ( 4.534 4.534 0.000) 6.412 4.209 ( 12.850 12.850 0.000) 18.173 4.329 ( 10.894 10.894 0.000) 15.407 4.751 ( -6.276 -6.276 0.000) 8.876 7.997 ( -14.201 -14.201 0.000) 20.083 8.232 ( -4.415 -4.415 0.000) 6.244 8.715 ( -13.672 -13.672 0.000) 19.335 10.513 ( -7.344 -7.344 0.000) 10.386 12.205 ( -24.913 -24.913 0.000) 35.232 12.650 ( -24.738 -24.738 0.000) 34.985 12.671 ( 11.970 11.970 0.000) 16.929 13.088 ( 8.061 8.061 0.000) 11.400 13.371 ( -8.671 -8.671 0.000) 12.262 15.552 ( -5.393 -5.393 0.000) 7.628 15.643 ( 18.131 18.131 0.000) 25.640 17.094 ( 5.106 5.106 0.000) 7.221 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 17.120 12.906 0.000) 21.439 1.969 ( 17.165 9.476 0.000) 19.607 2.409 ( 0.599 2.043 0.000) 2.129 2.656 ( 0.492 7.791 0.000) 7.806 2.800 ( 5.044 0.767 0.000) 5.102 2.851 ( 5.766 12.308 0.000) 13.591 2.855 ( 3.088 0.000 0.000) 3.088 3.001 ( 10.522 5.258 0.000) 11.763 3.504 ( -2.757 7.719 0.000) 8.196 4.445 ( 11.240 13.719 0.000) 17.736 4.595 ( 13.511 6.684 0.000) 15.074 4.632 ( -4.800 -4.500 0.000) 6.579 7.877 ( 0.976 -35.250 0.000) 35.264 8.317 ( 11.889 -22.801 0.000) 25.715 8.402 ( -15.378 -9.951 0.000) 18.317 10.350 ( -9.628 -18.254 0.000) 20.638 11.710 ( -24.205 -33.552 0.000) 41.371 12.135 ( -25.270 -29.248 0.000) 38.652 12.881 ( 8.498 13.187 0.000) 15.688 13.056 ( -10.296 2.498 0.000) 10.595 13.329 ( 3.466 -10.920 0.000) 11.457 15.466 ( -2.986 1.634 0.000) 3.404 15.959 ( 13.218 19.180 0.000) 23.294 17.131 ( -0.714 11.243 0.000) 11.266 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 16.636 11.311 0.000) 20.118 2.271 ( 11.925 8.648 0.000) 14.731 2.420 ( 0.513 2.375 0.000) 2.429 2.662 ( 0.190 7.192 0.000) 7.194 2.874 ( 3.354 1.646 0.000) 3.736 2.934 ( 3.376 -0.138 0.000) 3.378 2.949 ( 3.046 8.199 0.000) 8.746 3.147 ( 3.938 13.065 0.000) 13.645 3.430 ( -3.898 9.496 0.000) 10.265 4.584 ( 0.083 -5.992 0.000) 5.993 4.650 ( 8.746 12.125 0.000) 14.950 4.829 ( 9.410 5.131 0.000) 10.718 7.842 ( -9.268 -39.982 0.000) 41.042 8.324 ( 12.871 -16.305 0.000) 20.773 8.654 ( 19.938 -33.569 0.000) 39.044 10.073 ( -19.174 -28.082 0.000) 34.004 11.244 ( -21.843 -40.608 0.000) 46.110 11.695 ( -17.206 -33.293 0.000) 37.477 12.822 ( -11.372 -2.260 0.000) 11.594 13.013 ( 4.740 14.281 0.000) 15.047 13.389 ( 2.027 -14.801 0.000) 14.939 15.432 ( -0.642 8.351 0.000) 8.376 16.169 ( 7.774 19.381 0.000) 20.882 17.095 ( -2.296 15.122 0.000) 15.296 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 0.246 2.445 0.000) 2.458 2.429 ( 3.843 9.101 0.000) 9.879 2.547 ( 9.915 10.722 0.000) 14.604 2.665 ( 0.077 6.792 0.000) 6.792 2.938 ( 2.627 1.346 0.000) 2.952 2.946 ( -2.642 3.366 0.000) 4.279 2.971 ( 0.336 1.090 0.000) 1.141 3.186 ( 0.762 21.310 0.000) 21.324 3.369 ( -1.799 10.270 0.000) 10.427 4.609 ( 1.351 -7.559 0.000) 7.679 4.776 ( 3.407 10.812 0.000) 11.336 4.959 ( 3.324 4.499 0.000) 5.594 7.658 ( -5.816 -33.303 0.000) 33.807 8.744 ( 22.562 -20.385 0.000) 30.407 9.011 ( 12.032 -36.876 0.000) 38.790 9.607 ( -23.295 -43.211 0.000) 49.090 10.885 ( -11.488 -45.347 0.000) 46.780 11.474 ( -5.095 -33.908 0.000) 34.289 12.650 ( -4.843 -4.722 0.000) 6.764 13.075 ( 1.515 14.688 0.000) 14.766 13.413 ( 0.488 -17.964 0.000) 17.971 15.429 ( 0.077 12.195 0.000) 12.195 16.272 ( 2.533 19.314 0.000) 19.479 17.058 ( -1.082 16.930 0.000) 16.965 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 15.008 15.008 0.000) 21.225 2.214 ( 13.981 13.981 0.000) 19.772 2.444 ( 1.487 1.487 0.000) 2.103 2.789 ( 3.322 3.322 0.000) 4.699 2.820 ( 2.886 2.886 0.000) 4.081 2.874 ( 2.051 2.051 0.000) 2.900 2.996 ( 4.813 4.813 0.000) 6.806 3.212 ( 12.762 12.762 0.000) 18.048 3.583 ( 0.808 0.808 0.000) 1.143 4.538 ( -4.612 -4.612 0.000) 6.522 4.693 ( 10.920 10.920 0.000) 15.444 4.777 ( 10.363 10.363 0.000) 14.655 7.319 ( -20.435 -20.435 0.000) 28.899 8.044 ( -4.273 -4.273 0.000) 6.043 8.162 ( -12.007 -12.007 0.000) 16.980 10.025 ( -15.133 -15.133 0.000) 21.401 11.067 ( -30.196 -30.196 0.000) 42.704 11.510 ( -31.543 -31.543 0.000) 44.608 13.019 ( -9.411 -9.411 0.000) 13.310 13.107 ( 9.008 9.008 0.000) 12.739 13.108 ( -7.270 -7.270 0.000) 10.281 15.526 ( 4.025 4.025 0.000) 5.692 16.286 ( 13.334 13.334 0.000) 18.857 17.276 ( 3.889 3.889 0.000) 5.500 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 3.257 3.138 0.000) 4.523 2.482 ( 11.515 11.876 0.000) 16.542 2.524 ( 12.740 12.208 0.000) 17.645 2.796 ( -0.376 5.907 0.000) 5.919 2.907 ( 3.740 1.094 0.000) 3.897 2.931 ( 3.206 0.474 0.000) 3.241 3.065 ( 1.373 5.465 0.000) 5.635 3.452 ( 10.371 14.870 0.000) 18.130 3.569 ( -1.532 4.533 0.000) 4.785 4.464 ( -2.345 -5.733 0.000) 6.194 4.882 ( 7.758 10.640 0.000) 13.168 4.966 ( 7.889 7.972 0.000) 11.215 7.007 ( -12.331 -38.424 0.000) 40.354 8.051 ( 4.103 -13.319 0.000) 13.937 8.118 ( 10.069 -19.063 0.000) 21.559 9.654 ( -24.358 -14.011 0.000) 28.100 10.513 ( -24.651 -31.826 0.000) 40.257 10.961 ( -20.729 -39.008 0.000) 44.173 12.734 ( -14.850 -5.886 0.000) 15.974 13.035 ( -2.503 -20.052 0.000) 20.208 13.245 ( 4.885 8.931 0.000) 10.180 15.610 ( 3.934 8.884 0.000) 9.716 16.494 ( 7.557 13.024 0.000) 15.058 17.313 ( 0.376 7.149 0.000) 7.159 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.458 2.211 0.000) 2.258 2.640 ( 3.976 11.478 0.000) 12.147 2.777 ( 9.609 12.010 0.000) 15.381 2.789 ( -0.188 5.440 0.000) 5.443 2.966 ( 1.929 1.403 0.000) 2.386 2.978 ( 1.146 -0.265 0.000) 1.176 3.039 ( -3.346 6.310 0.000) 7.142 3.541 ( -0.878 6.853 0.000) 6.909 3.595 ( 3.543 18.615 0.000) 18.950 4.448 ( 0.212 -8.214 0.000) 8.216 4.992 ( 2.969 10.366 0.000) 10.783 5.076 ( 2.841 6.804 0.000) 7.373 6.817 ( -5.576 -45.009 0.000) 45.353 8.342 ( 8.591 -29.004 0.000) 30.250 8.358 ( 24.317 -22.869 0.000) 33.382 9.050 ( -32.504 -10.286 0.000) 34.093 10.125 ( -11.827 -29.654 0.000) 31.926 10.712 ( -5.253 -41.595 0.000) 41.926 12.505 ( -6.529 -8.943 0.000) 11.073 12.998 ( -0.983 -22.816 0.000) 22.837 13.308 ( 1.533 8.808 0.000) 8.940 15.668 ( 1.578 11.132 0.000) 11.243 16.593 ( 2.411 12.750 0.000) 12.976 17.311 ( -0.224 8.774 0.000) 8.776 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 1.531 1.531 0.000) 2.164 2.714 ( 10.314 10.314 0.000) 14.586 2.789 ( 13.058 13.058 0.000) 18.467 2.888 ( 1.712 1.712 0.000) 2.421 2.906 ( 1.287 1.287 0.000) 1.820 2.968 ( 2.274 2.274 0.000) 3.216 3.166 ( 3.626 3.626 0.000) 5.128 3.627 ( 1.718 1.718 0.000) 2.430 3.722 ( 12.172 12.172 0.000) 17.214 4.362 ( -4.331 -4.331 0.000) 6.125 5.066 ( 7.604 7.604 0.000) 10.754 5.119 ( 6.545 6.545 0.000) 9.256 6.357 ( -26.070 -26.070 0.000) 36.869 7.872 ( -1.964 -1.964 0.000) 2.778 7.891 ( -4.573 -4.573 0.000) 6.468 9.416 ( -13.993 -13.993 0.000) 19.789 9.986 ( -20.378 -20.378 0.000) 28.819 10.214 ( -31.569 -31.569 0.000) 44.645 12.599 ( -11.252 -11.252 0.000) 15.913 12.639 ( -13.611 -13.611 0.000) 19.248 13.379 ( 4.664 4.664 0.000) 6.596 15.768 ( 6.479 6.479 0.000) 9.162 16.695 ( 7.190 7.190 0.000) 10.168 17.403 ( 2.437 2.437 0.000) 3.446 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 0.565 1.580 0.000) 1.678 2.859 ( 3.645 9.076 0.000) 9.781 2.880 ( -0.451 3.971 0.000) 3.997 2.955 ( 1.540 -1.174 0.000) 1.936 3.006 ( 1.206 1.841 0.000) 2.201 3.015 ( 8.340 11.217 0.000) 13.978 3.183 ( -1.770 7.090 0.000) 7.307 3.648 ( 0.443 3.917 0.000) 3.942 3.916 ( 5.864 13.206 0.000) 14.450 4.297 ( -1.907 -6.397 0.000) 6.676 5.176 ( 3.049 7.666 0.000) 8.250 5.210 ( 2.283 5.950 0.000) 6.373 5.988 ( -9.861 -35.621 0.000) 36.961 7.871 ( 0.741 -17.760 0.000) 17.776 7.990 ( 10.356 -9.855 0.000) 14.295 9.001 ( -21.187 1.131 0.000) 21.217 9.708 ( -7.135 -12.421 0.000) 14.324 9.850 ( -6.249 -42.662 0.000) 43.117 12.324 ( -8.421 -8.290 0.000) 11.817 12.537 ( -2.250 -21.744 0.000) 21.860 13.439 ( 1.429 4.471 0.000) 4.694 15.858 ( 2.339 7.543 0.000) 7.897 16.788 ( 2.260 6.946 0.000) 7.305 17.429 ( 0.467 3.526 0.000) 3.557 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 0.573 0.573 0.000) 0.811 2.924 ( 0.580 0.580 0.000) 0.820 2.929 ( 0.086 0.086 0.000) 0.122 3.007 ( 3.593 3.593 0.000) 5.081 3.034 ( 0.890 0.890 0.000) 1.259 3.196 ( 5.777 5.777 0.000) 8.170 3.281 ( 2.113 2.113 0.000) 2.989 3.700 ( 1.322 1.322 0.000) 1.869 4.112 ( 6.012 6.012 0.000) 8.502 4.205 ( -2.816 -2.816 0.000) 3.982 5.286 ( 3.048 3.048 0.000) 4.311 5.295 ( 2.220 2.220 0.000) 3.140 5.469 ( -14.242 -14.242 0.000) 20.141 7.633 ( -5.952 -5.952 0.000) 8.418 7.982 ( 5.783 5.783 0.000) 8.178 8.999 ( -5.786 -5.786 0.000) 8.182 9.145 ( -18.590 -18.590 0.000) 26.290 9.580 ( -2.003 -2.003 0.000) 2.833 12.200 ( -6.482 -6.482 0.000) 9.166 12.203 ( -6.593 -6.593 0.000) 9.324 13.495 ( 1.342 1.342 0.000) 1.898 15.961 ( 2.645 2.645 0.000) 3.741 16.878 ( 2.168 2.168 0.000) 3.066 17.470 ( 0.844 0.844 0.000) 1.194 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -0.000 0.000 17.123) 17.123 0.328 ( -0.000 0.000 17.123) 17.123 0.549 ( -0.000 0.000 28.368) 28.368 1.720 ( 0.000 0.000 -6.523) 6.523 1.720 ( 0.000 0.000 -6.523) 6.523 2.281 ( 0.000 0.000 1.891) 1.891 2.281 ( -0.000 0.000 1.891) 1.891 3.154 ( 0.000 0.000 0.189) 0.189 3.154 ( 0.000 0.000 0.189) 0.189 3.200 ( -0.000 -0.000 -14.973) 14.973 3.884 ( 0.000 0.000 8.938) 8.938 5.750 ( -0.000 -0.000 -0.139) 0.139 8.407 ( 0.000 0.000 0.735) 0.735 8.407 ( 0.000 0.000 0.735) 0.735 8.881 ( -0.000 0.000 -0.914) 0.914 8.881 ( 0.000 0.000 -0.914) 0.914 9.471 ( 0.000 0.000 0.309) 0.309 13.323 ( -0.000 0.000 -0.195) 0.195 14.123 ( 0.000 0.000 -0.479) 0.479 14.123 ( 0.000 0.000 -0.479) 0.479 14.288 ( 0.000 0.000 0.592) 0.592 14.288 ( 0.000 0.000 0.592) 0.592 15.455 ( 0.000 0.000 3.757) 3.757 16.416 ( 0.000 0.000 -0.465) 0.465 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 8.704 0.000 14.527) 16.935 0.694 ( 25.771 0.000 7.728) 26.905 0.979 ( 35.711 0.000 9.024) 36.834 1.766 ( 4.360 0.000 -6.060) 7.465 1.865 ( 12.716 0.000 -3.940) 13.312 2.290 ( 0.875 0.000 1.783) 1.986 2.380 ( 6.165 0.000 -2.357) 6.600 2.828 ( -9.752 0.000 4.085) 10.573 3.145 ( -0.878 0.000 0.170) 0.894 3.260 ( 4.710 0.000 0.344) 4.722 3.820 ( 1.843 0.000 2.522) 3.123 5.573 ( -13.050 0.000 2.257) 13.244 8.537 ( 12.753 0.000 0.710) 12.772 9.013 ( 12.976 0.000 -0.868) 13.005 9.057 ( 14.610 0.000 0.769) 14.630 9.449 ( -1.040 0.000 0.396) 1.112 10.391 ( 84.397 0.000 -69.733) 109.478 13.285 ( -5.279 0.000 1.949) 5.627 13.520 ( -36.660 0.000 40.850) 54.888 14.082 ( -4.113 0.000 -0.384) 4.131 14.237 ( 7.601 0.000 5.074) 9.139 14.262 ( -2.505 0.000 0.497) 2.553 15.895 ( 12.992 0.000 -34.726) 37.077 16.372 ( -3.009 0.000 -2.597) 3.975 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 16.224 0.000 4.603) 16.865 1.197 ( 23.378 0.000 3.893) 23.700 1.696 ( 33.487 0.000 0.394) 33.489 1.878 ( 6.315 0.000 -4.879) 7.980 2.149 ( 13.227 0.000 2.222) 13.413 2.314 ( 1.429 0.000 1.453) 2.038 2.503 ( 7.751 0.000 -3.910) 8.682 2.790 ( 2.704 0.000 1.886) 3.297 3.119 ( -1.658 0.000 0.119) 1.663 3.359 ( 5.083 0.000 0.551) 5.113 3.950 ( 10.765 0.000 -1.785) 10.912 5.271 ( -15.962 0.000 2.515) 16.159 8.899 ( 22.793 0.000 0.636) 22.802 9.168 ( -7.162 0.000 4.039) 8.222 9.385 ( 23.591 0.000 -0.734) 23.602 9.632 ( 20.690 0.000 0.390) 20.694 11.448 ( 32.687 0.000 -33.742) 46.978 12.855 ( -24.474 0.000 31.390) 39.804 13.271 ( -2.591 0.000 -0.247) 2.603 13.958 ( -8.252 0.000 -0.138) 8.253 14.188 ( -4.853 0.000 0.248) 4.859 14.436 ( 11.396 0.000 6.391) 13.065 15.919 ( -6.314 0.000 -16.149) 17.340 16.307 ( -4.451 0.000 -11.206) 12.058 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 19.506 0.000 0.295) 19.508 1.613 ( 18.067 0.000 2.232) 18.205 2.003 ( 5.944 0.000 -3.348) 6.822 2.215 ( 13.455 0.000 -3.929) 14.017 2.344 ( 1.486 0.000 0.918) 1.746 2.370 ( 13.015 0.000 4.016) 13.620 2.702 ( 8.528 0.000 -3.929) 9.390 2.883 ( 7.684 0.000 4.690) 9.002 3.080 ( -2.231 0.000 0.058) 2.232 3.501 ( 10.325 0.000 -1.661) 10.458 4.220 ( 15.115 0.000 -2.402) 15.304 4.977 ( -12.373 0.000 2.591) 12.641 8.912 ( -16.739 0.000 4.287) 17.279 9.417 ( 28.001 0.000 0.524) 28.006 9.932 ( 30.294 0.000 -0.533) 30.299 10.078 ( 21.585 0.000 1.176) 21.617 11.917 ( 15.361 0.000 -11.345) 19.096 12.457 ( -14.812 0.000 13.810) 20.251 13.253 ( 1.236 0.000 -2.756) 3.020 13.751 ( -12.384 0.000 0.175) 12.385 14.070 ( -6.835 0.000 -0.080) 6.835 14.672 ( 11.719 0.000 6.761) 13.530 15.732 ( -11.481 0.000 -4.245) 12.241 16.174 ( -8.608 0.000 -11.264) 14.177 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 20.190 0.000 -0.489) 20.196 1.923 ( 12.911 0.000 1.185) 12.965 2.108 ( 4.447 0.000 -1.759) 4.782 2.318 ( 1.686 0.000 0.560) 1.777 2.370 ( 1.027 0.000 0.287) 1.066 2.601 ( 5.885 0.000 -5.029) 7.741 2.783 ( 2.134 0.000 -0.802) 2.279 3.032 ( -2.444 0.000 0.006) 2.444 3.073 ( 7.959 0.000 6.557) 10.312 3.784 ( 16.915 0.000 -3.841) 17.345 4.518 ( 13.929 0.000 -1.971) 14.068 4.810 ( -3.775 0.000 2.013) 4.278 8.536 ( -19.810 0.000 1.817) 19.894 9.982 ( 27.336 0.000 0.400) 27.339 10.462 ( 16.421 0.000 0.794) 16.441 10.570 ( 32.641 0.000 -0.304) 32.643 12.014 ( -5.369 0.000 3.112) 6.206 12.332 ( 2.345 0.000 -1.087) 2.585 13.336 ( 7.096 0.000 -3.543) 7.931 13.463 ( -16.340 0.000 0.483) 16.347 13.920 ( -7.946 0.000 -0.418) 7.957 14.890 ( 9.760 0.000 6.944) 11.978 15.475 ( -13.856 0.000 -0.312) 13.860 15.983 ( -9.845 0.000 -7.575) 12.422 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 18.447 0.000 0.561) 18.455 2.135 ( 8.297 0.000 0.279) 8.301 2.180 ( 2.789 0.000 -0.330) 2.809 2.336 ( 0.495 0.000 0.277) 0.568 2.382 ( 0.072 0.000 -0.194) 0.208 2.626 ( -1.372 0.000 -2.813) 3.129 2.813 ( -0.154 0.000 -5.540) 5.543 2.986 ( -2.057 0.000 -0.023) 2.057 3.154 ( 0.715 0.000 8.426) 8.456 4.112 ( 14.253 0.000 -5.721) 15.358 4.755 ( 9.309 0.000 -1.348) 9.406 4.815 ( 3.229 0.000 1.684) 3.642 8.163 ( -16.274 0.000 -2.509) 16.466 10.472 ( 20.512 0.000 0.302) 20.514 10.729 ( 10.198 0.000 0.439) 10.208 11.211 ( 30.465 0.000 -0.126) 30.465 11.875 ( -6.394 0.000 0.279) 6.400 12.395 ( 2.388 0.000 0.828) 2.527 13.103 ( -19.221 0.000 0.752) 19.236 13.516 ( 9.861 0.000 -2.489) 10.170 13.765 ( -7.096 0.000 -0.706) 7.131 15.052 ( 6.149 0.000 7.162) 9.439 15.199 ( -12.887 0.000 0.008) 12.887 15.802 ( -7.672 0.000 -4.081) 8.690 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 9.558 0.000 3.371) 10.136 2.213 ( 0.924 0.000 0.162) 0.938 2.263 ( 3.730 0.000 -0.144) 3.733 2.347 ( 0.773 0.000 -0.051) 0.774 2.372 ( -0.868 0.000 -0.225) 0.897 2.592 ( -1.490 0.000 -1.627) 2.206 2.770 ( -2.948 0.000 -9.672) 10.111 2.955 ( -0.844 0.000 -0.034) 0.844 3.147 ( -0.498 0.000 8.870) 8.884 4.314 ( 5.340 0.000 -7.060) 8.852 4.877 ( 2.803 0.000 1.061) 2.997 4.887 ( 2.716 0.000 -0.164) 2.721 7.928 ( -6.344 0.000 -5.750) 8.562 10.764 ( 7.800 0.000 0.258) 7.804 10.867 ( 3.491 0.000 0.471) 3.522 11.731 ( 18.219 0.000 -0.169) 18.220 11.785 ( -2.333 0.000 -1.890) 3.002 12.423 ( 0.596 0.000 2.353) 2.427 12.738 ( -14.223 0.000 1.048) 14.262 13.658 ( -3.027 0.000 -0.882) 3.153 13.680 ( 5.074 0.000 -1.014) 5.174 14.997 ( -5.895 0.000 -0.725) 5.939 15.135 ( 2.011 0.000 7.201) 7.476 15.693 ( -2.881 0.000 -2.090) 3.559 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 7.371 7.371 11.146) 15.261 0.632 ( 11.301 11.301 8.512) 18.108 1.415 ( 28.627 28.627 3.845) 40.668 1.854 ( 6.302 6.302 -7.010) 11.338 1.943 ( 9.004 9.004 -0.899) 12.766 2.328 ( 2.442 2.442 2.143) 4.064 2.423 ( 3.712 3.712 -2.880) 5.988 2.781 ( -1.431 -1.431 1.555) 2.552 3.163 ( -1.925 -1.925 0.406) 2.753 3.308 ( 7.397 7.397 0.295) 10.465 3.834 ( 2.149 2.149 0.676) 3.113 5.471 ( -9.565 -9.565 2.358) 13.731 8.406 ( -0.163 -0.163 1.198) 1.221 8.790 ( -4.711 -4.711 -0.212) 6.666 9.408 ( -3.334 -3.334 0.789) 4.781 9.512 ( 25.916 25.916 1.028) 36.665 11.067 ( 42.264 42.264 -51.380) 78.819 13.243 ( -21.281 -21.281 42.775) 52.302 13.251 ( -3.966 -3.966 -0.927) 5.685 13.962 ( -8.028 -8.028 -0.140) 11.354 14.137 ( -7.258 -7.258 0.554) 10.279 14.390 ( 10.951 10.951 5.554) 16.453 16.045 ( 3.509 3.509 -24.761) 25.254 16.390 ( 3.592 3.592 -12.247) 13.258 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 15.303 6.867 3.304) 17.095 1.049 ( 24.487 -5.962 4.688) 25.634 1.961 ( 21.414 17.253 -1.143) 27.524 1.981 ( 9.307 10.459 -4.552) 14.722 2.185 ( 12.470 3.756 3.004) 13.365 2.378 ( 2.853 5.188 2.027) 6.258 2.519 ( 7.050 1.577 -3.344) 7.960 2.807 ( 2.972 1.988 0.579) 3.622 3.117 ( -1.826 0.452 -0.550) 1.960 3.469 ( 7.340 10.007 0.291) 12.414 3.947 ( 9.831 0.032 -1.527) 9.949 5.225 ( -13.968 -4.641 2.632) 14.952 8.610 ( 18.488 -19.777 1.010) 27.092 8.830 ( 7.009 -22.018 1.247) 23.140 9.294 ( -6.789 -3.715 1.128) 7.820 10.045 ( 25.859 24.017 1.850) 35.340 11.738 ( 25.240 22.506 -24.907) 41.999 12.818 ( -18.546 -2.962 26.638) 32.593 13.175 ( -3.845 -9.162 -1.050) 9.991 13.782 ( -10.281 -13.760 0.367) 17.181 14.003 ( -6.648 -13.401 0.452) 14.966 14.634 ( 12.943 15.364 6.229) 21.033 15.959 ( -9.074 -1.119 -6.956) 11.488 16.455 ( 0.608 13.697 -18.548) 23.065 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 18.946 5.333 0.095) 19.683 1.516 ( 21.152 -6.185 2.242) 22.152 2.106 ( 6.196 9.426 -4.389) 12.104 2.273 ( 6.224 4.390 -0.089) 7.617 2.370 ( 3.721 4.251 3.345) 6.565 2.517 ( 13.199 9.414 0.239) 16.214 2.714 ( 8.972 1.409 -4.121) 9.974 2.874 ( 4.936 -0.899 3.577) 6.162 3.096 ( -0.494 3.431 -0.986) 3.604 3.627 ( 9.946 11.424 -1.261) 15.199 4.210 ( 15.179 -0.777 -1.953) 15.324 4.955 ( -11.826 -2.167 2.592) 12.299 8.858 ( -9.968 -7.926 4.145) 13.392 9.076 ( 26.525 -28.317 0.700) 38.806 9.307 ( 13.027 -31.552 -0.518) 34.139 10.522 ( 21.563 16.198 1.346) 27.003 12.104 ( 10.795 15.132 -5.689) 19.439 12.533 ( -8.981 7.734 8.474) 14.570 13.121 ( -0.944 -13.045 -3.205) 13.466 13.543 ( -13.586 -17.449 0.769) 22.128 13.862 ( -7.256 -15.451 0.319) 17.073 14.895 ( 12.757 18.395 6.310) 23.258 15.740 ( -12.315 -1.523 -1.501) 12.499 16.402 ( -5.370 19.603 -12.984) 24.119 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 19.880 4.461 -0.402) 20.378 1.880 ( 15.037 -2.889 0.943) 15.341 2.219 ( 4.926 9.847 -2.971) 11.404 2.336 ( 1.362 1.852 0.958) 2.490 2.409 ( 1.224 4.887 1.728) 5.326 2.731 ( 5.158 9.217 -4.465) 11.467 2.785 ( 2.051 0.207 -0.545) 2.132 3.003 ( 2.877 -1.775 0.396) 3.404 3.104 ( 2.615 3.363 3.968) 5.822 3.888 ( 15.332 9.727 -3.250) 18.446 4.511 ( 14.141 -0.461 -1.585) 14.237 4.790 ( -4.040 -1.946 2.005) 4.912 8.540 ( -18.669 0.042 1.791) 18.754 9.628 ( 27.446 -31.330 0.487) 41.654 9.681 ( 21.025 -46.310 0.316) 50.860 10.909 ( 17.141 3.263 -0.017) 17.449 12.158 ( -2.694 14.215 3.680) 14.929 12.476 ( 1.086 10.077 -1.313) 10.220 13.130 ( 0.093 -19.240 -3.976) 19.647 13.241 ( -16.061 -19.219 1.020) 25.067 13.736 ( -4.164 -12.254 -0.054) 12.943 15.131 ( 10.479 20.352 6.411) 23.772 15.479 ( -13.369 -0.446 0.064) 13.377 16.266 ( -7.563 23.583 -7.685) 25.931 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 18.300 4.038 0.574) 18.749 2.120 ( 9.000 -0.778 0.006) 9.034 2.302 ( 3.385 10.266 -1.586) 10.926 2.351 ( 0.414 1.915 0.086) 1.961 2.424 ( 0.190 5.437 1.046) 5.540 2.735 ( -1.338 7.519 -1.547) 7.792 2.843 ( 0.954 3.495 -5.425) 6.523 2.987 ( -2.124 0.833 -0.788) 2.414 3.148 ( 0.309 -0.288 7.319) 7.331 4.186 ( 13.057 7.149 -4.908) 15.674 4.752 ( 9.424 -0.111 -1.051) 9.483 4.789 ( 3.004 -2.604 1.643) 4.301 8.180 ( -15.864 1.398 -2.298) 16.090 10.072 ( 16.912 -47.077 0.456) 50.025 10.136 ( 21.885 -30.257 0.517) 37.346 11.211 ( 12.834 -15.017 -1.020) 19.781 12.115 ( -0.161 21.129 1.317) 21.170 12.501 ( 1.220 5.167 0.446) 5.328 12.879 ( -18.141 -18.468 0.931) 25.905 13.086 ( -6.344 -32.936 -1.753) 33.587 13.738 ( 4.095 -3.722 -0.853) 5.600 15.220 ( -11.147 2.473 -0.089) 11.418 15.308 ( 6.291 21.206 6.672) 23.104 16.123 ( -6.202 26.259 -4.274) 27.318 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 4.245 0.064 -0.291) 4.256 2.244 ( 8.388 3.334 2.192) 9.289 2.356 ( 1.901 8.322 -0.082) 8.537 2.359 ( 0.592 5.610 -0.188) 5.644 2.416 ( -0.698 4.944 0.184) 4.997 2.702 ( -1.842 7.957 -2.296) 8.484 2.819 ( -2.024 5.546 -7.059) 9.203 2.952 ( -1.043 -0.157 -0.404) 1.129 3.138 ( -0.483 -0.667 7.523) 7.568 4.373 ( 4.948 5.691 -6.052) 9.669 4.850 ( 2.241 -2.892 1.732) 4.048 4.885 ( 3.293 0.075 -0.669) 3.362 7.950 ( -6.224 1.823 -5.333) 8.396 10.314 ( 6.408 -42.196 0.235) 42.681 10.456 ( 8.801 -27.734 0.489) 29.101 11.401 ( 5.255 -31.465 -1.373) 31.931 12.179 ( 6.100 24.516 0.329) 25.265 12.527 ( -1.641 1.584 1.376) 2.664 12.541 ( -10.839 -9.899 1.274) 14.734 12.948 ( -5.224 -46.101 -0.806) 46.403 13.831 ( 3.366 -1.547 -0.681) 3.767 15.047 ( -4.952 4.963 -0.719) 7.048 15.396 ( 2.238 22.204 6.874) 23.352 16.034 ( -2.364 27.685 -2.654) 27.912 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 13.220 13.220 1.203) 18.734 1.119 ( 12.850 12.850 4.354) 18.687 2.178 ( 9.164 9.164 -8.227) 15.351 2.256 ( 7.672 7.672 1.662) 10.977 2.342 ( 13.051 13.051 2.581) 18.636 2.485 ( 5.495 5.495 3.248) 8.422 2.575 ( 4.979 4.979 -1.042) 7.117 2.848 ( 1.027 1.027 0.481) 1.531 3.170 ( 4.933 4.933 -4.399) 8.248 3.706 ( 11.885 11.885 0.419) 16.813 3.986 ( 5.572 5.572 -1.271) 7.982 5.086 ( -8.978 -8.978 2.779) 12.997 8.373 ( -1.850 -1.850 1.605) 3.069 8.496 ( -9.904 -9.904 0.866) 14.033 9.180 ( -8.361 -8.361 1.462) 11.915 10.441 ( 14.885 14.885 3.198) 21.293 12.164 ( 18.013 18.013 -9.766) 27.282 12.775 ( -0.802 -0.802 12.977) 13.026 12.940 ( -12.687 -12.687 -2.331) 18.093 13.477 ( -16.253 -16.253 0.388) 22.988 13.762 ( -10.263 -10.263 0.985) 14.547 14.967 ( 17.150 17.150 6.034) 24.993 15.854 ( -8.124 -8.124 -1.712) 11.616 16.704 ( 8.683 8.683 -17.115) 21.064 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 17.235 11.045 -0.079) 20.471 1.476 ( 20.343 3.483 2.728) 20.819 2.326 ( 5.528 10.646 -7.111) 13.945 2.351 ( 2.993 3.664 1.570) 4.985 2.527 ( 4.150 10.464 3.353) 11.745 2.635 ( 10.024 3.443 1.271) 10.675 2.754 ( 10.671 2.093 -0.328) 10.879 2.850 ( 0.515 -1.372 1.306) 1.963 3.259 ( 2.407 11.141 -5.108) 12.491 3.910 ( 9.875 15.775 -0.545) 18.619 4.209 ( 15.048 1.510 -0.973) 15.155 4.889 ( -9.803 -4.530 2.573) 11.102 8.443 ( 4.369 -27.685 1.381) 28.062 8.523 ( 14.969 -22.572 1.289) 27.116 8.947 ( -14.534 -9.207 1.256) 17.251 10.651 ( 6.737 -1.916 2.502) 7.437 12.419 ( 7.284 15.263 1.769) 17.004 12.624 ( -13.598 -12.000 -0.742) 18.151 12.878 ( 5.130 2.109 -2.536) 6.099 13.137 ( -17.400 -22.332 0.809) 28.322 13.587 ( -6.910 -11.605 0.941) 13.540 15.300 ( 15.668 20.706 5.700) 26.584 15.665 ( -10.238 -5.269 -0.183) 11.515 16.788 ( 0.265 16.189 -11.360) 19.779 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 18.887 9.307 -0.167) 21.056 1.865 ( 17.343 2.267 1.130) 17.527 2.368 ( 0.653 2.617 0.160) 2.702 2.437 ( 3.948 9.046 -4.384) 10.800 2.597 ( 3.535 13.236 3.508) 14.142 2.790 ( 3.682 0.599 0.039) 3.730 2.845 ( 3.570 1.816 -1.118) 4.158 2.982 ( 7.370 -0.184 1.078) 7.451 3.255 ( -2.139 11.036 -2.547) 11.526 4.139 ( 12.592 14.418 -2.125) 19.260 4.515 ( 14.500 1.423 -0.686) 14.586 4.735 ( -4.661 -3.485 1.999) 6.153 8.510 ( -10.685 -5.333 2.074) 12.121 8.735 ( 7.658 -44.080 -0.751) 44.747 8.929 ( 23.042 -35.103 1.027) 42.002 10.731 ( 1.350 -17.076 0.353) 17.133 12.343 ( -13.210 -27.386 -1.666) 30.451 12.474 ( -3.922 9.549 2.761) 10.686 12.806 ( -11.446 -16.691 0.932) 20.260 12.942 ( -2.638 4.455 -1.892) 5.513 13.525 ( 1.583 -9.576 -0.197) 9.708 15.459 ( -9.595 -0.629 0.032) 9.616 15.583 ( 12.035 22.610 5.557) 26.209 16.744 ( -3.907 21.399 -6.795) 22.789 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 17.737 8.136 0.382) 19.517 2.145 ( 10.406 3.830 -0.194) 11.090 2.377 ( 0.357 2.005 0.098) 2.039 2.495 ( 2.038 7.531 -2.253) 8.121 2.665 ( 2.972 16.228 1.104) 16.535 2.831 ( 1.888 3.090 -0.527) 3.659 2.916 ( 1.911 2.474 -1.622) 3.522 3.043 ( -1.001 2.486 0.690) 2.768 3.201 ( -2.764 7.983 0.108) 8.448 4.380 ( 10.529 11.597 -3.214) 15.990 4.713 ( 1.936 -4.707 1.656) 5.352 4.763 ( 9.851 1.526 -0.455) 9.979 8.188 ( -15.675 -2.439 -1.852) 15.971 9.066 ( 19.734 -50.369 0.565) 54.100 9.410 ( 23.196 -39.262 0.648) 45.606 10.697 ( -4.936 -32.059 -0.982) 32.452 12.086 ( -12.127 -41.574 -0.894) 43.316 12.264 ( -13.116 -19.040 1.020) 23.143 12.715 ( -0.199 12.891 1.533) 12.983 12.813 ( -8.293 2.626 0.152) 8.700 13.614 ( 5.464 -8.743 -0.879) 10.347 15.290 ( -6.845 5.033 -0.391) 8.505 15.781 ( 7.518 23.755 5.662) 25.552 16.658 ( -4.067 24.528 -4.097) 25.198 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 3.237 4.416 -1.407) 5.654 2.356 ( 6.022 6.130 1.002) 8.651 2.397 ( 4.377 3.629 0.571) 5.715 2.522 ( 0.699 6.740 -0.452) 6.791 2.706 ( 1.030 17.510 -1.269) 17.586 2.845 ( -1.742 8.622 -2.253) 9.080 2.928 ( 1.126 1.249 -1.163) 2.045 2.990 ( -2.899 4.042 1.556) 5.211 3.161 ( -1.011 5.414 1.007) 5.599 4.531 ( 4.027 9.625 -3.901) 11.139 4.765 ( 2.018 -5.350 1.724) 5.972 4.898 ( 3.455 1.595 -0.285) 3.816 7.958 ( -6.230 -3.302 -4.051) 8.132 9.416 ( 11.919 -43.864 0.226) 45.455 9.777 ( 10.984 -37.760 0.512) 39.328 10.561 ( -6.289 -48.798 -0.932) 49.210 11.886 ( -6.352 -52.327 -0.203) 52.711 12.068 ( -5.270 -24.604 0.830) 25.176 12.679 ( -3.814 2.459 0.873) 4.621 12.724 ( 0.326 21.326 0.935) 21.349 13.697 ( 2.280 -11.036 -0.743) 11.294 15.196 ( -2.404 9.709 -0.740) 10.029 15.882 ( 2.507 24.091 5.746) 24.893 16.598 ( -1.646 25.995 -2.908) 26.209 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 15.115 15.115 0.022) 21.375 1.661 ( 14.085 14.085 2.469) 20.071 2.396 ( 1.505 1.505 0.809) 2.277 2.514 ( 6.850 6.850 -8.378) 12.807 2.675 ( 4.755 4.755 0.300) 6.731 2.789 ( 9.908 9.908 4.250) 14.642 2.806 ( 3.901 3.901 1.204) 5.647 2.835 ( 1.647 1.647 1.883) 2.996 3.435 ( 4.871 4.871 -6.570) 9.520 4.212 ( 12.798 12.798 0.323) 18.102 4.319 ( 10.852 10.852 -0.963) 15.377 4.776 ( -6.412 -6.412 2.401) 9.380 8.000 ( -14.474 -14.474 0.277) 20.471 8.246 ( -4.606 -4.606 1.353) 6.653 8.729 ( -13.800 -13.800 1.432) 19.569 10.533 ( -7.962 -7.962 2.056) 11.446 12.186 ( -24.523 -24.523 -1.917) 34.733 12.654 ( -24.839 -24.839 0.356) 35.129 12.703 ( 11.737 11.737 3.317) 16.927 13.060 ( 8.175 8.175 -2.934) 11.928 13.381 ( -8.794 -8.794 0.989) 12.476 15.551 ( -5.375 -5.375 0.037) 7.602 15.693 ( 17.827 17.827 5.088) 25.720 17.015 ( 6.708 6.708 -8.085) 12.464 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 17.162 13.119 0.202) 21.603 1.985 ( 16.685 9.572 1.538) 19.297 2.413 ( 0.470 1.986 0.349) 2.071 2.605 ( 2.772 7.641 -5.071) 9.580 2.779 ( 4.801 1.895 -0.977) 5.253 2.836 ( 2.341 1.348 -1.233) 2.970 2.906 ( 5.254 8.247 4.062) 10.589 3.027 ( 9.699 6.608 2.375) 11.974 3.456 ( -1.857 7.451 -5.010) 9.169 4.435 ( 10.481 14.392 -0.884) 17.826 4.589 ( 13.283 5.888 -0.352) 14.534 4.656 ( -4.386 -3.889 2.019) 6.200 7.875 ( 0.653 -35.612 -0.177) 35.619 8.323 ( 10.832 -22.118 0.715) 24.639 8.414 ( -14.871 -10.828 1.052) 18.426 10.357 ( -10.328 -18.054 0.650) 20.810 11.699 ( -23.720 -33.098 -1.034) 40.732 12.139 ( -25.218 -29.560 0.333) 38.857 12.902 ( 7.525 12.569 2.117) 14.802 13.053 ( -8.863 3.373 -0.411) 9.492 13.322 ( 2.917 -11.137 -0.649) 11.531 15.463 ( -3.203 1.432 -0.297) 3.521 16.005 ( 13.075 18.761 4.661) 23.338 17.079 ( 0.432 12.018 -5.260) 13.126 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 14.105 10.283 -0.183) 17.456 2.284 ( 13.891 10.083 0.842) 17.185 2.421 ( 0.401 2.426 0.140) 2.462 2.644 ( 1.309 7.180 -1.925) 7.548 2.854 ( 3.284 2.268 -1.708) 4.342 2.903 ( 3.104 2.222 -1.899) 4.263 2.993 ( 2.656 4.105 3.254) 5.873 3.163 ( 3.720 13.846 1.519) 14.418 3.397 ( -3.274 9.174 -3.392) 10.314 4.585 ( 1.621 -1.634 0.174) 2.308 4.648 ( 6.879 8.432 -0.192) 10.884 4.829 ( 9.460 5.168 -0.053) 10.779 7.832 ( -9.642 -39.142 -1.022) 40.325 8.327 ( 12.524 -17.016 0.280) 21.130 8.659 ( 19.753 -33.718 0.513) 39.081 10.068 ( -19.643 -27.637 -0.535) 33.911 11.244 ( -21.356 -40.171 -0.062) 45.495 11.701 ( -17.002 -33.453 0.627) 37.531 12.820 ( -10.965 -2.284 -0.201) 11.202 13.033 ( 4.181 14.167 1.965) 14.901 13.380 ( 2.046 -14.762 -0.910) 14.931 15.424 ( -0.809 8.158 -0.726) 8.230 16.213 ( 7.713 18.801 4.447) 20.802 17.061 ( -1.670 15.457 -3.483) 15.932 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 3.486 8.796 -1.107) 9.526 2.428 ( 0.283 3.268 -0.118) 3.283 2.556 ( 9.841 10.319 0.888) 14.287 2.662 ( 0.512 6.887 -0.347) 6.914 2.905 ( 0.423 5.402 -2.643) 6.029 2.936 ( 0.833 1.228 -1.261) 1.947 2.999 ( -1.171 -0.803 2.430) 2.815 3.200 ( 0.683 21.272 1.289) 21.322 3.345 ( -1.532 10.090 -2.408) 10.486 4.617 ( 1.390 -6.685 0.849) 6.880 4.764 ( 3.304 10.611 -1.229) 11.181 4.959 ( 3.338 4.562 0.009) 5.653 7.641 ( -6.001 -31.992 -1.617) 32.590 8.742 ( 22.451 -20.765 -0.255) 30.583 9.013 ( 11.926 -37.095 0.216) 38.966 9.595 ( -23.500 -43.263 -1.157) 49.247 10.893 ( -11.197 -44.911 0.770) 46.292 11.483 ( -5.010 -33.776 0.940) 34.158 12.651 ( -4.781 -5.039 0.128) 6.947 13.089 ( 1.374 14.876 1.375) 15.002 13.404 ( 0.482 -18.018 -0.893) 18.047 15.419 ( 0.028 12.034 -0.949) 12.071 16.315 ( 2.516 18.643 4.373) 19.314 17.032 ( -0.889 17.084 -2.679) 17.315 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 15.204 15.204 0.663) 21.512 2.227 ( 13.763 13.763 1.375) 19.512 2.447 ( 1.450 1.450 0.293) 2.071 2.729 ( 4.183 4.183 -5.604) 8.149 2.816 ( 2.772 2.772 -0.443) 3.945 2.859 ( 2.025 2.025 -1.437) 3.204 3.025 ( 4.442 4.442 2.998) 6.961 3.245 ( 12.262 12.262 2.900) 17.581 3.539 ( 1.315 1.315 -4.508) 4.876 4.554 ( -4.615 -4.615 1.567) 6.712 4.693 ( 10.841 10.841 0.050) 15.332 4.771 ( 10.323 10.323 -0.587) 14.610 7.315 ( -20.397 -20.397 -0.421) 28.848 8.050 ( -4.475 -4.475 0.582) 6.356 8.164 ( -12.509 -12.509 0.155) 17.691 10.036 ( -14.951 -14.951 1.110) 21.173 11.065 ( -29.760 -29.760 -0.146) 42.088 11.509 ( -31.625 -31.625 -0.088) 44.725 13.022 ( -9.605 -9.605 0.320) 13.587 13.071 ( -2.842 -2.842 -1.814) 4.410 13.150 ( 4.648 4.648 2.436) 7.010 15.518 ( 3.802 3.802 -0.756) 5.430 16.324 ( 13.007 13.007 3.868) 18.796 17.239 ( 4.516 4.516 -3.784) 7.424 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 3.309 3.943 0.587) 5.181 2.488 ( 10.096 11.001 0.650) 14.945 2.529 ( 13.611 12.610 0.507) 18.561 2.774 ( 1.061 5.693 -2.328) 6.241 2.887 ( 3.618 1.160 -1.735) 4.177 2.916 ( 3.160 0.838 -1.425) 3.566 3.086 ( 1.131 5.416 2.229) 5.965 3.471 ( 9.486 14.594 1.744) 17.493 3.537 ( -0.768 4.815 -3.221) 5.844 4.477 ( -2.539 -5.777 1.265) 6.436 4.878 ( 7.577 10.900 -0.372) 13.280 4.964 ( 8.063 7.850 -0.234) 11.255 7.006 ( -12.144 -38.138 -0.135) 40.025 8.042 ( 3.690 -14.068 -0.882) 14.570 8.120 ( 9.805 -19.130 0.180) 21.497 9.663 ( -24.786 -13.081 0.906) 28.041 10.520 ( -24.233 -31.501 0.689) 39.750 10.964 ( -20.247 -39.180 0.299) 44.103 12.730 ( -14.874 -5.977 -0.388) 16.035 13.024 ( -2.290 -19.890 -1.029) 20.048 13.266 ( 4.536 8.759 2.061) 10.077 15.598 ( 3.788 8.674 -1.143) 9.534 16.527 ( 7.358 12.533 3.323) 14.908 17.286 ( 0.749 7.471 -2.758) 7.999 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 0.413 2.489 0.353) 2.547 2.636 ( 3.698 11.823 -0.366) 12.394 2.772 ( 5.102 8.964 -0.364) 10.321 2.797 ( 4.481 8.462 0.615) 9.595 2.947 ( 2.029 0.309 -1.892) 2.792 2.962 ( 1.013 0.772 -1.353) 1.858 3.061 ( -2.947 6.832 2.142) 7.743 3.513 ( -0.632 6.962 -2.764) 7.517 3.609 ( 3.249 18.237 1.225) 18.565 4.458 ( 0.135 -8.362 0.978) 8.420 4.987 ( 2.938 10.668 -0.550) 11.078 5.076 ( 2.884 6.728 -0.032) 7.320 6.818 ( -5.526 -44.479 0.102) 44.821 8.337 ( 12.347 -28.366 -0.672) 30.944 8.345 ( 19.986 -24.702 -1.152) 31.796 9.051 ( -32.545 -9.088 0.119) 33.790 10.140 ( -11.549 -29.413 1.427) 31.631 10.724 ( -4.956 -41.443 1.239) 41.757 12.501 ( -6.509 -9.116 -0.354) 11.207 12.989 ( -0.977 -22.787 -0.952) 22.827 13.325 ( 1.434 8.920 1.703) 9.194 15.654 ( 1.531 10.917 -1.341) 11.105 16.623 ( 2.345 12.163 3.056) 12.759 17.289 ( -0.105 8.965 -2.264) 9.248 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 1.587 1.587 0.806) 2.385 2.719 ( 10.145 10.145 0.502) 14.356 2.793 ( 12.612 12.612 0.409) 17.841 2.861 ( 2.420 2.420 -2.694) 4.355 2.907 ( 1.964 1.964 0.106) 2.780 2.955 ( 2.439 2.439 -1.262) 3.673 3.186 ( 3.657 3.657 2.170) 5.608 3.598 ( 1.885 1.885 -3.066) 4.063 3.737 ( 11.729 11.729 1.361) 16.644 4.372 ( -4.547 -4.547 0.979) 6.504 5.064 ( 7.577 7.577 -0.188) 10.718 5.116 ( 6.623 6.623 -0.253) 9.369 6.361 ( -25.799 -25.799 0.420) 36.488 7.847 ( -2.696 -2.696 -2.074) 4.340 7.891 ( -4.643 -4.643 -0.275) 6.572 9.441 ( -13.641 -13.641 2.462) 19.448 9.999 ( -20.187 -20.187 1.220) 28.575 10.216 ( -31.230 -31.230 0.203) 44.166 12.596 ( -11.377 -11.377 -0.358) 16.094 12.628 ( -13.466 -13.466 -1.090) 19.075 13.399 ( 4.605 4.605 1.950) 6.798 15.752 ( 6.322 6.322 -1.523) 9.070 16.719 ( 6.867 6.867 2.478) 10.022 17.382 ( 2.650 2.650 -2.185) 4.339 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.573 1.801 0.869) 2.080 2.860 ( 3.482 9.522 0.054) 10.139 2.877 ( 0.177 3.775 -0.362) 3.796 2.936 ( 1.704 -0.126 -1.711) 2.418 2.995 ( 1.550 2.356 -0.865) 2.950 3.029 ( 7.369 10.641 1.109) 12.991 3.208 ( -1.252 7.034 2.631) 7.613 3.620 ( 0.503 3.953 -2.845) 4.897 3.923 ( 5.655 12.844 0.663) 14.049 4.302 ( -2.073 -6.652 0.547) 6.989 5.174 ( 3.068 7.728 -0.203) 8.317 5.208 ( 2.300 5.940 -0.138) 6.372 5.996 ( -9.743 -35.380 0.836) 36.707 7.862 ( 0.687 -18.004 -0.911) 18.040 7.960 ( 9.698 -10.506 -2.933) 14.595 9.023 ( -21.222 1.963 2.153) 21.421 9.724 ( -6.946 -12.745 1.644) 14.608 9.867 ( -5.683 -42.062 1.646) 42.477 12.318 ( -8.384 -8.350 -0.583) 11.848 12.529 ( -2.263 -21.644 -0.822) 21.778 13.457 ( 1.404 4.523 1.875) 5.094 15.840 ( 2.283 7.369 -1.745) 7.910 16.808 ( 2.148 6.549 2.033) 7.186 17.410 ( 0.539 3.669 -1.887) 4.161 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 0.653 0.653 1.171) 1.491 2.924 ( 0.846 0.846 -0.066) 1.198 2.930 ( 0.284 0.284 0.091) 0.412 3.001 ( 3.584 3.584 -0.481) 5.092 3.027 ( 0.984 0.984 -0.654) 1.537 3.209 ( 5.748 5.748 1.277) 8.228 3.307 ( 2.227 2.227 2.707) 4.153 3.674 ( 1.371 1.371 -2.771) 3.382 4.113 ( 5.825 5.825 0.036) 8.238 4.206 ( -3.002 -3.002 0.067) 4.246 5.285 ( 3.076 3.076 -0.141) 4.353 5.294 ( 2.223 2.223 -0.112) 3.145 5.480 ( -14.186 -14.186 1.117) 20.093 7.620 ( -6.073 -6.073 -1.312) 8.688 7.938 ( 5.002 5.002 -4.318) 8.288 9.033 ( -5.695 -5.695 3.337) 8.718 9.168 ( -17.711 -17.711 2.273) 25.150 9.600 ( -2.036 -2.036 1.833) 3.414 12.194 ( -6.415 -6.415 -0.678) 9.097 12.197 ( -6.602 -6.602 -0.604) 9.357 13.515 ( 1.355 1.355 1.942) 2.728 15.941 ( 2.580 2.580 -1.991) 4.157 16.893 ( 2.028 2.028 1.478) 3.227 17.453 ( 0.896 0.896 -1.674) 2.100 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 0.000 12.614) 12.614 0.609 ( 0.000 0.000 12.614) 12.614 1.005 ( 0.000 0.000 19.732) 19.732 1.578 ( 0.000 0.000 -7.770) 7.770 1.578 ( -0.000 -0.000 -7.770) 7.770 2.314 ( -0.000 0.000 1.418) 1.418 2.314 ( 0.000 0.000 1.418) 1.418 2.921 ( 0.000 0.000 -13.469) 13.469 3.158 ( 0.000 0.000 0.189) 0.189 3.158 ( -0.000 -0.000 0.189) 0.189 4.022 ( -0.000 -0.000 5.460) 5.460 5.747 ( 0.000 -0.000 -0.141) 0.141 8.422 ( 0.000 -0.000 0.796) 0.796 8.422 ( 0.000 0.000 0.796) 0.796 8.862 ( 0.000 0.000 -0.975) 0.975 8.862 ( -0.000 -0.000 -0.975) 0.975 9.477 ( 0.000 0.000 0.310) 0.310 13.319 ( 0.000 0.000 -0.195) 0.195 14.114 ( -0.000 -0.000 -0.419) 0.419 14.114 ( 0.000 0.000 -0.419) 0.419 14.299 ( 0.000 0.000 0.532) 0.532 14.299 ( -0.000 0.000 0.532) 0.532 15.533 ( -0.000 0.000 3.954) 3.954 16.405 ( 0.000 0.000 -0.673) 0.673 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 2.260 0.000 14.948) 15.118 0.858 ( 20.283 0.000 8.697) 22.069 1.112 ( 22.004 0.000 2.647) 22.163 1.634 ( 5.309 0.000 -7.233) 8.973 1.797 ( 18.401 0.000 -1.927) 18.502 2.321 ( 0.687 0.000 1.338) 1.504 2.401 ( 6.088 0.000 3.784) 7.168 2.773 ( -7.167 0.000 -8.071) 10.794 3.148 ( -0.916 0.000 0.170) 0.932 3.249 ( 6.666 0.000 -0.771) 6.710 3.893 ( -5.283 0.000 4.049) 6.656 5.606 ( -12.232 0.000 1.222) 12.293 8.552 ( 12.697 0.000 0.766) 12.720 8.995 ( 13.073 0.000 -0.924) 13.106 9.072 ( 18.041 0.000 0.685) 18.054 9.458 ( -1.253 0.000 0.496) 1.348 9.603 ( 82.732 0.000 -22.184) 85.654 13.283 ( -3.248 0.000 -0.475) 3.283 13.938 ( -20.616 0.000 8.514) 22.305 14.075 ( -3.948 0.000 -0.345) 3.963 14.272 ( -2.670 0.000 0.458) 2.709 14.408 ( 10.460 0.000 11.380) 15.457 15.424 ( -4.652 0.000 -16.173) 16.829 16.349 ( -5.327 0.000 -0.685) 5.371 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 8.778 0.000 5.323) 10.266 1.288 ( 21.011 0.000 5.274) 21.662 1.673 ( 28.325 0.000 -2.682) 28.452 1.771 ( 7.782 0.000 -5.934) 9.786 2.210 ( 20.532 0.000 3.610) 20.847 2.340 ( 1.056 0.000 1.101) 1.526 2.476 ( 2.625 0.000 1.506) 3.026 2.776 ( 5.960 0.000 -3.346) 6.835 3.122 ( -1.719 0.000 0.119) 1.723 3.366 ( 4.350 0.000 0.126) 4.352 3.921 ( 8.138 0.000 -1.051) 8.205 5.317 ( -15.478 0.000 2.074) 15.616 8.913 ( 22.688 0.000 0.678) 22.698 9.249 ( -6.146 0.000 3.943) 7.302 9.370 ( 23.773 0.000 -0.776) 23.786 9.641 ( 22.375 0.000 0.473) 22.380 10.972 ( 51.797 0.000 -17.346) 54.624 13.192 ( -8.531 0.000 2.886) 9.006 13.361 ( -29.393 0.000 12.134) 31.799 13.955 ( -7.966 0.000 -0.132) 7.967 14.193 ( -5.147 0.000 0.242) 5.153 14.631 ( 10.851 0.000 15.181) 18.660 15.471 ( 6.980 0.000 -27.795) 28.658 16.199 ( -9.428 0.000 -2.302) 9.705 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 17.272 0.000 0.486) 17.279 1.668 ( 16.685 0.000 3.407) 17.029 1.928 ( 7.591 0.000 -4.330) 8.739 2.143 ( 16.826 0.000 -3.427) 17.171 2.361 ( 0.965 0.000 0.724) 1.207 2.448 ( 4.014 0.000 3.891) 5.590 2.647 ( 11.378 0.000 -2.042) 11.560 2.948 ( 11.506 0.000 2.186) 11.712 3.081 ( -2.291 0.000 0.058) 2.292 3.469 ( 7.848 0.000 -1.451) 7.981 4.172 ( 15.199 0.000 -2.321) 15.375 5.026 ( -12.623 0.000 2.280) 12.827 8.998 ( -17.660 0.000 4.188) 18.150 9.428 ( 27.867 0.000 0.548) 27.873 9.921 ( 30.530 0.000 -0.557) 30.535 10.101 ( 21.478 0.000 1.166) 21.509 11.758 ( 28.672 0.000 -5.718) 29.237 12.674 ( -27.855 0.000 9.121) 29.311 13.191 ( -0.141 0.000 -3.440) 3.442 13.755 ( -12.054 0.000 0.177) 12.056 14.069 ( -7.187 0.000 -0.082) 7.188 14.846 ( 10.774 0.000 11.618) 15.845 15.572 ( 0.866 0.000 -13.262) 13.290 15.988 ( -10.788 0.000 -6.527) 12.609 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 20.310 0.000 -0.509) 20.316 1.954 ( 11.820 0.000 2.065) 11.999 2.066 ( 6.103 0.000 -2.602) 6.635 2.325 ( 2.912 0.000 0.129) 2.915 2.376 ( 0.473 0.000 0.249) 0.535 2.523 ( 3.493 0.000 -2.939) 4.565 2.767 ( 1.771 0.000 -0.751) 1.923 3.032 ( -2.485 0.000 0.007) 2.485 3.188 ( 9.628 0.000 5.125) 10.907 3.706 ( 14.796 0.000 -3.940) 15.311 4.478 ( 14.534 0.000 -1.930) 14.661 4.848 ( -4.442 0.000 1.784) 4.787 8.572 ( -23.697 0.000 1.726) 23.760 9.990 ( 27.212 0.000 0.410) 27.215 10.476 ( 15.849 0.000 0.632) 15.862 10.564 ( 32.870 0.000 -0.314) 32.871 12.099 ( -2.922 0.000 5.798) 6.493 12.294 ( -1.051 0.000 -3.230) 3.397 13.263 ( 7.437 0.000 -3.700) 8.306 13.473 ( -16.037 0.000 0.503) 16.045 13.911 ( -8.283 0.000 -0.438) 8.294 15.056 ( 9.747 0.000 10.040) 13.993 15.463 ( -11.167 0.000 -1.162) 11.228 15.810 ( -6.768 0.000 -9.902) 11.994 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 20.020 0.000 0.069) 20.020 2.142 ( 6.742 0.000 0.455) 6.757 2.172 ( 4.711 0.000 -0.509) 4.738 2.341 ( -0.133 0.000 0.228) 0.264 2.378 ( -0.243 0.000 -0.192) 0.310 2.566 ( 0.835 0.000 -3.010) 3.123 2.749 ( -3.537 0.000 -1.630) 3.894 2.985 ( -2.076 0.000 -0.022) 2.076 3.288 ( 0.959 0.000 5.621) 5.702 3.996 ( 12.743 0.000 -5.742) 13.977 4.729 ( 9.993 0.000 -1.278) 10.074 4.843 ( 2.789 0.000 1.107) 3.001 8.112 ( -20.516 0.000 -2.554) 20.674 10.478 ( 20.438 0.000 0.306) 20.440 10.737 ( 10.133 0.000 0.295) 10.137 11.208 ( 30.572 0.000 -0.132) 30.573 11.884 ( -9.974 0.000 0.604) 9.992 12.411 ( 4.901 0.000 0.772) 4.962 13.119 ( -18.952 0.000 0.791) 18.969 13.466 ( 11.551 0.000 -2.435) 11.804 13.750 ( -7.349 0.000 -0.743) 7.387 15.197 ( -12.877 0.000 0.526) 12.888 15.221 ( 5.700 0.000 9.518) 11.094 15.696 ( -4.750 0.000 -7.094) 8.537 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 1.552 0.000 0.181) 1.562 2.260 ( 2.880 0.000 -0.156) 2.884 2.268 ( 13.374 0.000 2.667) 13.637 2.343 ( 1.192 0.000 -0.408) 1.259 2.368 ( -0.624 0.000 -0.233) 0.666 2.563 ( -1.673 0.000 -1.227) 2.075 2.631 ( -6.704 0.000 -4.890) 8.298 2.955 ( -0.849 0.000 -0.033) 0.850 3.278 ( -0.818 0.000 5.070) 5.136 4.178 ( 4.798 0.000 -6.529) 8.102 4.866 ( 3.578 0.000 -0.840) 3.675 4.902 ( 1.982 0.000 0.482) 2.039 7.814 ( -8.065 0.000 -5.527) 9.777 10.769 ( 7.780 0.000 0.261) 7.785 10.877 ( 3.665 0.000 0.501) 3.699 11.727 ( 18.013 0.000 -0.174) 18.014 11.747 ( -3.505 0.000 -1.846) 3.961 12.470 ( 1.281 0.000 2.232) 2.573 12.760 ( -13.881 0.000 1.095) 13.925 13.639 ( -3.126 0.000 -0.927) 3.260 13.660 ( 6.076 0.000 -0.921) 6.145 14.982 ( -6.501 0.000 -0.743) 6.543 15.302 ( 1.866 0.000 10.043) 10.215 15.629 ( -1.714 0.000 -5.053) 5.335 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.041 0.041 10.093) 10.093 0.809 ( 8.590 8.590 9.262) 15.276 1.464 ( 24.930 24.930 0.451) 35.260 1.705 ( 6.028 6.028 -7.948) 11.655 1.936 ( 13.097 13.097 0.640) 18.532 2.363 ( 2.575 2.575 1.459) 3.923 2.435 ( 2.908 2.908 4.317) 5.963 2.732 ( -1.018 -1.018 -6.745) 6.897 3.153 ( -1.773 -1.773 -1.023) 2.708 3.314 ( 7.482 7.482 0.291) 10.585 3.864 ( -1.155 -1.155 2.058) 2.628 5.511 ( -9.080 -9.080 1.634) 12.945 8.432 ( 0.256 0.256 1.386) 1.432 8.782 ( -4.194 -4.194 -0.511) 5.953 9.425 ( -2.891 -2.891 0.915) 4.190 9.533 ( 27.304 27.304 1.077) 38.629 10.400 ( 55.818 55.818 -22.043) 81.959 13.232 ( -4.651 -4.651 -0.941) 6.645 13.770 ( -19.706 -19.706 15.569) 31.922 13.959 ( -7.770 -7.770 -0.165) 10.989 14.148 ( -7.183 -7.183 0.576) 10.174 14.584 ( 11.739 11.739 15.664) 22.825 15.495 ( 7.649 7.649 -28.191) 30.195 16.306 ( -4.002 -4.002 -1.427) 5.837 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 9.934 4.457 3.652) 11.484 1.151 ( 21.170 -4.970 5.512) 22.434 1.849 ( 8.143 7.379 -6.862) 12.955 1.958 ( 22.287 19.502 -0.869) 29.627 2.258 ( 16.759 4.752 3.571) 17.782 2.410 ( 2.397 5.924 1.245) 6.511 2.482 ( 2.910 0.883 0.170) 3.046 2.796 ( 6.254 2.423 -1.867) 6.962 3.099 ( -2.850 -1.928 -1.166) 3.634 3.475 ( 6.859 10.047 0.286) 12.168 3.920 ( 8.068 0.209 -1.075) 8.142 5.273 ( -13.643 -4.427 2.200) 14.511 8.633 ( 18.064 -18.648 1.263) 25.993 8.849 ( 9.498 -23.319 0.647) 25.188 9.320 ( -7.221 -3.179 1.454) 8.022 10.083 ( 26.072 25.708 1.871) 36.663 11.386 ( 40.340 32.330 -12.893) 53.280 13.108 ( -9.399 -7.983 1.225) 12.392 13.247 ( -25.885 -10.933 11.974) 30.544 13.789 ( -9.849 -13.743 0.381) 16.912 14.012 ( -6.796 -12.714 0.492) 14.425 14.819 ( 11.665 14.459 13.975) 23.247 15.673 ( 7.094 13.799 -23.042) 27.778 16.207 ( -5.094 2.276 -6.292) 8.410 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 17.319 5.032 0.266) 18.037 1.568 ( 19.345 -5.810 2.985) 20.418 2.012 ( 7.920 7.737 -5.026) 12.159 2.284 ( 8.753 8.868 0.964) 12.498 2.426 ( 1.374 5.044 2.401) 5.752 2.518 ( 8.158 8.383 -0.124) 11.699 2.650 ( 10.904 0.677 -2.476) 11.201 2.936 ( 7.194 -1.481 3.176) 8.002 3.065 ( 0.503 0.173 -2.418) 2.476 3.605 ( 7.913 12.082 -0.904) 14.471 4.171 ( 15.308 0.088 -1.865) 15.422 5.005 ( -12.139 -2.163 2.286) 12.540 8.942 ( -10.076 -8.568 4.241) 13.890 9.091 ( 26.147 -27.680 0.812) 38.085 9.294 ( 13.309 -31.914 -0.775) 34.586 10.550 ( 20.414 17.416 1.360) 26.868 12.021 ( 23.280 21.522 -3.043) 31.849 12.681 ( -21.694 1.183 6.767) 22.756 13.051 ( -2.829 -13.677 -3.954) 14.516 13.557 ( -13.358 -17.093 0.582) 21.701 13.869 ( -7.420 -14.581 0.351) 16.364 15.055 ( 11.845 17.339 10.319) 23.397 15.686 ( -6.150 3.749 -4.837) 8.676 16.135 ( -2.106 16.718 -13.190) 21.399 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 20.103 4.659 -0.398) 20.640 1.903 ( 13.849 -3.209 1.396) 14.284 2.158 ( 6.498 8.303 -3.165) 11.008 2.357 ( 0.544 2.039 1.114) 2.386 2.443 ( 0.562 7.180 1.846) 7.435 2.652 ( 4.173 10.674 -3.628) 12.021 2.775 ( 2.439 0.697 -0.411) 2.570 2.998 ( -0.447 -2.174 -0.574) 2.292 3.178 ( 7.684 -0.817 3.374) 8.432 3.825 ( 13.403 10.930 -3.032) 17.558 4.480 ( 14.632 0.299 -1.519) 14.714 4.828 ( -4.704 -1.971 1.767) 5.397 8.575 ( -22.427 0.017 1.707) 22.492 9.639 ( 27.317 -31.091 0.601) 41.391 9.686 ( 21.654 -46.596 0.165) 51.382 10.909 ( 15.786 3.550 0.007) 16.181 12.249 ( -4.254 13.799 5.844) 15.578 12.438 ( 1.816 10.897 -2.915) 11.425 13.050 ( 1.819 -19.554 -4.044) 20.051 13.257 ( -16.395 -18.896 0.643) 25.026 13.735 ( -4.910 -11.942 -0.037) 12.912 15.282 ( 10.461 19.251 9.000) 23.687 15.480 ( -12.794 -0.100 0.035) 12.794 16.089 ( -3.059 24.102 -10.254) 26.371 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 19.729 4.116 0.223) 20.155 2.121 ( 7.914 -1.557 0.073) 8.066 2.270 ( 4.760 9.173 -1.552) 10.450 2.353 ( -0.387 1.100 0.092) 1.170 2.444 ( -0.589 7.612 1.036) 7.705 2.697 ( 0.938 10.026 -2.207) 10.309 2.777 ( -2.287 3.104 -1.678) 4.205 2.972 ( -1.738 -0.515 -0.840) 1.998 3.262 ( 0.712 -2.534 4.638) 5.333 4.090 ( 11.752 8.828 -4.644) 15.414 4.732 ( 10.048 0.425 -1.004) 10.107 4.816 ( 2.524 -2.638 1.111) 3.816 8.133 ( -19.843 1.802 -2.343) 20.062 10.082 ( 16.823 -47.062 0.487) 49.981 10.146 ( 21.851 -30.016 0.441) 37.130 11.191 ( 12.199 -15.346 -0.983) 19.629 12.143 ( -2.346 21.738 1.478) 21.915 12.510 ( 2.979 4.220 0.441) 5.184 12.899 ( -17.965 -18.294 1.111) 25.664 13.049 ( -4.356 -31.542 -2.000) 31.904 13.721 ( 3.726 -3.763 -0.836) 5.361 15.219 ( -12.156 1.914 -0.047) 12.306 15.461 ( 6.932 20.395 8.956) 23.328 16.017 ( -3.662 26.467 -6.663) 27.537 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 2.430 -1.469 -0.906) 2.980 2.297 ( 11.632 3.171 2.526) 12.318 2.351 ( 3.398 10.737 -0.417) 11.269 2.354 ( 1.764 1.673 -0.430) 2.469 2.421 ( -1.474 6.222 0.270) 6.400 2.653 ( -6.819 5.228 -2.233) 8.878 2.729 ( -0.210 10.992 -2.807) 11.347 2.942 ( -0.947 -0.943 -0.619) 1.473 3.250 ( -0.805 -2.713 4.324) 5.167 4.258 ( 4.486 7.677 -5.346) 10.375 4.869 ( 3.343 -0.299 -0.269) 3.367 4.874 ( 2.228 -2.112 0.189) 3.076 7.844 ( -7.847 2.633 -5.149) 9.748 10.319 ( 6.214 -42.340 0.295) 42.795 10.465 ( 8.783 -27.520 0.419) 28.891 11.372 ( 5.017 -30.793 -1.439) 31.233 12.186 ( 5.823 25.325 0.370) 25.988 12.554 ( -9.000 -10.190 1.386) 13.666 12.568 ( -2.724 0.180 1.309) 3.027 12.932 ( -4.991 -45.108 -0.813) 45.391 13.817 ( 3.690 -1.480 -0.699) 4.037 15.032 ( -5.388 4.980 -0.728) 7.373 15.554 ( 2.299 21.127 9.262) 23.183 15.961 ( -1.547 27.381 -5.110) 27.896 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 11.368 11.368 1.103) 16.115 1.219 ( 11.500 11.500 5.680) 17.227 2.019 ( 8.984 8.984 -7.955) 14.991 2.296 ( 10.717 10.717 2.408) 15.346 2.399 ( 9.491 9.491 2.950) 13.743 2.531 ( 5.924 5.924 1.673) 8.543 2.545 ( 6.938 6.938 -1.937) 10.001 2.865 ( 3.044 3.044 1.396) 4.526 3.074 ( 0.686 0.686 -5.303) 5.391 3.715 ( 11.900 11.900 0.413) 16.835 3.961 ( 5.567 5.567 -1.181) 7.961 5.138 ( -8.917 -8.917 2.397) 12.836 8.410 ( -1.927 -1.927 2.089) 3.433 8.507 ( -9.561 -9.561 0.216) 13.523 9.212 ( -8.178 -8.178 1.664) 11.684 10.505 ( 15.462 15.462 3.090) 22.084 12.019 ( 28.307 28.307 -5.519) 40.411 12.893 ( -13.114 -13.114 -2.279) 18.686 12.983 ( -12.728 -12.728 8.579) 19.940 13.484 ( -16.094 -16.094 0.266) 22.761 13.783 ( -10.017 -10.017 1.005) 14.202 15.128 ( 15.826 15.826 10.861) 24.877 15.792 ( -2.455 -2.455 -5.521) 6.521 16.356 ( 11.047 11.047 -16.983) 23.075 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 16.660 10.994 0.043) 19.960 1.539 ( 18.360 3.822 3.585) 19.093 2.193 ( 8.107 9.321 -6.485) 13.952 2.385 ( 1.251 2.136 1.766) 3.041 2.582 ( 6.030 8.256 2.621) 10.554 2.659 ( 8.140 5.392 1.135) 9.830 2.739 ( 8.309 7.333 -1.178) 11.145 2.895 ( 2.198 -1.733 3.730) 4.664 3.137 ( 4.004 6.803 -7.582) 10.945 3.901 ( 8.355 16.504 -0.317) 18.502 4.189 ( 15.431 2.318 -0.905) 15.630 4.938 ( -10.215 -4.598 2.270) 11.429 8.465 ( 5.547 -29.627 0.917) 30.156 8.553 ( 14.216 -22.126 1.642) 26.350 8.974 ( -15.638 -8.266 1.378) 17.742 10.702 ( 4.933 -1.350 2.498) 5.692 12.449 ( 10.485 16.846 1.076) 19.872 12.623 ( -10.795 -15.439 0.905) 18.860 12.820 ( -2.419 2.958 -3.368) 5.094 13.151 ( -16.814 -22.463 0.617) 28.065 13.607 ( -7.356 -11.360 0.939) 13.566 15.439 ( 14.826 19.611 8.366) 25.970 15.660 ( -9.167 -4.403 -0.308) 10.174 16.537 ( 5.838 19.274 -13.700) 24.357 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 19.166 9.673 -0.073) 21.469 1.891 ( 15.648 2.734 1.456) 15.952 2.337 ( 5.953 8.263 -3.401) 10.737 2.394 ( 0.161 2.205 -0.045) 2.211 2.659 ( 2.484 12.215 3.025) 12.827 2.790 ( 2.123 1.175 -0.043) 2.427 2.822 ( 4.484 4.375 -1.136) 6.367 3.004 ( 5.303 2.966 1.261) 6.205 3.195 ( 1.839 4.209 -3.517) 5.785 4.100 ( 11.298 15.628 -1.713) 19.360 4.502 ( 14.735 2.294 -0.626) 14.926 4.772 ( -5.298 -3.525 1.717) 6.591 8.551 ( -16.508 -3.732 1.912) 17.032 8.724 ( 11.293 -46.346 -0.357) 47.704 8.947 ( 22.689 -34.859 0.746) 41.599 10.738 ( -0.689 -16.787 0.382) 16.806 12.310 ( -12.474 -27.481 -1.565) 30.220 12.536 ( -7.994 5.186 3.490) 10.148 12.823 ( -5.934 -8.815 0.710) 10.650 12.897 ( -2.651 1.835 -2.607) 4.146 13.522 ( 0.095 -9.930 -0.099) 9.931 15.461 ( -10.009 -1.024 0.176) 10.063 15.710 ( 11.998 21.605 7.271) 25.760 16.590 ( -0.059 23.049 -8.629) 24.611 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 18.402 8.068 0.483) 20.099 2.140 ( 9.196 4.083 -0.339) 10.067 2.379 ( -0.140 1.951 0.101) 1.958 2.452 ( 4.147 7.987 -2.059) 9.232 2.687 ( 0.347 13.563 1.101) 13.612 2.825 ( 2.190 3.337 -0.072) 3.992 2.887 ( 1.047 6.450 -1.368) 6.676 3.042 ( -0.943 7.715 -0.657) 7.800 3.208 ( -0.798 -1.179 0.498) 1.508 4.321 ( 9.801 13.468 -2.646) 16.865 4.740 ( 1.601 -4.779 1.100) 5.158 4.755 ( 10.055 2.158 -0.411) 10.292 8.150 ( -18.636 -2.051 -1.878) 18.842 9.078 ( 19.668 -50.073 0.589) 53.800 9.423 ( 23.028 -39.245 0.592) 45.506 10.677 ( -5.518 -31.877 -0.958) 32.365 12.070 ( -11.297 -41.102 -0.782) 42.633 12.285 ( -13.592 -19.724 1.012) 23.975 12.748 ( -1.126 13.193 1.801) 13.363 12.814 ( -6.604 3.203 -0.186) 7.342 13.596 ( 5.436 -8.804 -0.886) 10.384 15.282 ( -7.365 4.731 -0.333) 8.760 15.909 ( 7.631 22.311 7.163) 24.643 16.561 ( -2.132 25.249 -5.666) 25.965 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 2.639 4.390 -1.248) 5.272 2.369 ( 1.400 2.891 0.364) 3.233 2.414 ( 10.728 5.876 0.989) 12.272 2.513 ( 1.804 6.889 -0.458) 7.136 2.674 ( -1.670 12.610 -1.634) 12.825 2.825 ( -3.200 14.874 -0.128) 15.215 2.903 ( 2.107 0.941 -1.461) 2.731 3.002 ( -2.235 10.284 -0.042) 10.524 3.183 ( -0.870 -2.734 1.169) 3.098 4.463 ( 3.807 12.040 -2.980) 12.974 4.788 ( 1.900 -5.485 0.691) 5.846 4.893 ( 3.548 2.018 -0.263) 4.091 7.877 ( -7.408 -1.522 -3.943) 8.529 9.421 ( 11.499 -43.933 0.223) 45.414 9.787 ( 10.889 -37.902 0.468) 39.438 10.541 ( -5.970 -48.773 -0.994) 49.147 11.884 ( -5.857 -51.459 -0.020) 51.792 12.084 ( -5.394 -24.571 0.744) 25.168 12.696 ( -3.483 1.636 0.862) 3.943 12.743 ( -0.085 21.814 0.928) 21.834 13.682 ( 2.405 -11.183 -0.761) 11.464 15.180 ( -2.617 9.612 -0.749) 9.989 16.012 ( 2.569 22.491 7.308) 23.788 16.526 ( -1.079 26.315 -4.491) 26.718 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 15.298 15.298 0.092) 21.634 1.719 ( 13.300 13.300 3.392) 19.113 2.364 ( 7.599 7.599 -7.116) 12.889 2.411 ( 0.811 0.811 0.686) 1.337 2.682 ( 4.432 4.432 0.389) 6.280 2.802 ( -0.099 -0.099 -0.628) 0.644 2.848 ( 9.880 9.880 2.088) 14.127 2.928 ( 5.341 5.341 7.276) 10.488 3.277 ( 5.540 5.540 -10.005) 12.708 4.219 ( 12.694 12.694 0.323) 17.956 4.301 ( 10.910 10.910 -0.800) 15.450 4.822 ( -6.740 -6.740 2.083) 9.757 8.005 ( -14.916 -14.916 0.137) 21.095 8.275 ( -5.031 -5.031 1.524) 7.276 8.758 ( -14.132 -14.132 1.415) 20.035 10.575 ( -9.197 -9.197 2.075) 13.172 12.147 ( -23.782 -23.782 -1.877) 33.685 12.661 ( -24.992 -24.992 0.305) 35.345 12.784 ( 11.154 11.154 5.233) 16.619 12.986 ( 8.533 8.533 -4.900) 13.024 13.401 ( -9.034 -9.034 0.973) 12.813 15.554 ( -5.558 -5.558 0.169) 7.863 15.810 ( 17.030 17.030 6.743) 25.011 16.836 ( 10.266 10.266 -9.812) 17.523 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 17.441 13.579 0.392) 22.107 2.020 ( 15.243 9.868 1.987) 18.267 2.420 ( 0.314 1.888 0.315) 1.940 2.502 ( 5.965 6.554 -5.191) 10.270 2.772 ( 3.710 1.287 0.118) 3.929 2.809 ( 1.870 0.302 -1.505) 2.420 2.994 ( 5.024 10.258 4.946) 12.447 3.075 ( 7.835 6.270 2.887) 10.442 3.334 ( 0.421 7.186 -7.699) 10.540 4.420 ( 9.584 15.589 -0.611) 18.309 4.585 ( 14.047 6.019 -0.135) 15.283 4.691 ( -5.330 -4.384 1.521) 7.067 7.871 ( 0.063 -36.121 -0.245) 36.122 8.342 ( 10.335 -22.370 1.117) 24.667 8.432 ( -15.547 -11.161 0.704) 19.152 10.370 ( -11.742 -17.661 0.655) 21.218 11.678 ( -22.756 -32.225 -1.018) 39.463 12.146 ( -25.085 -30.183 0.338) 39.248 12.951 ( 4.214 10.512 2.848) 11.678 13.037 ( -4.166 6.078 -1.294) 7.481 13.310 ( 1.371 -11.668 -0.540) 11.761 15.458 ( -3.701 0.980 -0.194) 3.833 16.109 ( 12.620 17.669 5.780) 22.470 16.962 ( 2.937 13.860 -6.464) 15.572 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 12.601 10.463 0.838) 16.400 2.293 ( 14.083 10.826 0.011) 17.763 2.424 ( 0.158 2.549 0.096) 2.555 2.602 ( 3.874 6.825 -2.201) 8.151 2.829 ( 2.723 1.908 -0.621) 3.382 2.867 ( 2.656 1.815 -1.927) 3.750 3.063 ( 1.545 3.190 4.153) 5.460 3.191 ( 3.366 14.853 1.222) 15.278 3.316 ( -1.583 8.817 -4.948) 10.233 4.590 ( 5.348 8.238 0.294) 9.826 4.643 ( 2.465 -0.179 -0.300) 2.490 4.828 ( 9.575 5.242 -0.048) 10.916 7.811 ( -10.381 -37.511 -1.017) 38.935 8.332 ( 11.786 -18.411 0.277) 21.862 8.670 ( 19.425 -33.969 0.488) 39.133 10.057 ( -20.581 -26.762 -0.540) 33.765 11.243 ( -20.382 -39.334 -0.044) 44.301 11.714 ( -16.595 -33.757 0.645) 37.621 12.817 ( -10.435 -2.522 -0.106) 10.736 13.073 ( 3.330 14.264 1.938) 14.775 13.361 ( 2.120 -14.796 -0.995) 14.980 15.410 ( -1.194 7.750 -0.695) 7.872 16.312 ( 7.561 17.392 5.400) 19.719 16.981 ( -0.354 16.389 -4.474) 16.992 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 2.995 9.822 -0.856) 10.304 2.425 ( -0.040 3.193 -0.146) 3.197 2.574 ( 10.254 9.581 0.885) 14.061 2.655 ( 1.380 7.049 -0.347) 7.191 2.859 ( -0.681 6.930 -1.964) 7.235 2.907 ( 1.518 0.899 -1.593) 2.377 3.050 ( -1.835 -2.340 2.864) 4.129 3.224 ( 0.545 20.989 1.120) 21.026 3.290 ( -0.788 10.403 -3.260) 10.931 4.639 ( 1.439 -5.607 1.450) 5.968 4.734 ( 3.113 10.892 -1.846) 11.478 4.959 ( 3.367 4.680 0.020) 5.765 7.608 ( -6.369 -29.410 -1.612) 30.134 8.737 ( 22.277 -21.535 -0.242) 30.985 9.017 ( 11.691 -37.503 0.202) 39.283 9.572 ( -23.909 -43.317 -1.160) 49.491 10.909 ( -10.631 -44.113 0.774) 45.382 11.503 ( -4.842 -33.492 0.956) 33.854 12.654 ( -4.669 -5.659 0.145) 7.338 13.117 ( 1.089 15.271 1.383) 15.372 13.385 ( 0.491 -18.144 -0.917) 18.174 15.400 ( -0.089 11.702 -0.964) 11.742 16.412 ( 2.488 17.034 5.324) 18.019 16.969 ( -0.499 17.664 -3.639) 18.042 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 15.598 15.598 0.770) 22.072 2.260 ( 13.258 13.258 2.056) 18.862 2.452 ( 1.418 1.418 0.259) 2.021 2.619 ( 5.339 5.339 -5.532) 9.360 2.806 ( 2.241 2.241 -0.590) 3.224 2.831 ( 2.207 2.207 -1.318) 3.389 3.100 ( 3.336 3.336 4.836) 6.756 3.295 ( 11.885 11.885 2.130) 16.942 3.433 ( 2.704 2.704 -6.315) 7.383 4.587 ( -4.830 -4.830 1.685) 7.035 4.694 ( 10.686 10.686 0.051) 15.112 4.757 ( 10.462 10.462 -0.779) 14.816 7.307 ( -20.327 -20.327 -0.408) 28.750 8.062 ( -4.896 -4.896 0.570) 6.947 8.167 ( -13.486 -13.486 0.152) 19.073 10.059 ( -14.587 -14.587 1.115) 20.659 11.062 ( -28.886 -28.886 -0.147) 40.851 11.507 ( -31.794 -31.794 -0.085) 44.964 13.028 ( -9.990 -9.990 0.318) 14.131 13.042 ( -5.073 -5.073 -1.178) 7.271 13.191 ( 7.029 7.029 1.791) 10.101 15.503 ( 3.314 3.314 -0.701) 4.739 16.409 ( 12.206 12.206 4.619) 17.870 17.155 ( 5.943 5.943 -4.590) 9.577 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 1.975 3.667 0.695) 4.223 2.503 ( 9.139 11.492 0.917) 14.711 2.541 ( 14.612 13.221 0.569) 19.714 2.719 ( 4.402 4.835 -3.146) 7.256 2.861 ( 3.096 1.865 -0.858) 3.715 2.887 ( 2.924 1.145 -1.567) 3.510 3.140 ( 0.250 5.222 3.252) 6.157 3.455 ( 0.314 5.510 -4.162) 6.913 3.511 ( 8.783 14.118 1.327) 16.680 4.502 ( -2.926 -5.961 1.276) 6.762 4.870 ( 7.237 11.531 -0.438) 13.621 4.960 ( 8.424 7.587 -0.210) 11.339 7.003 ( -11.774 -37.578 -0.140) 39.380 8.025 ( 2.774 -15.172 -0.803) 15.444 8.123 ( 9.371 -19.634 0.104) 21.756 9.681 ( -25.645 -11.216 0.896) 28.005 10.534 ( -23.422 -30.847 0.684) 38.737 10.970 ( -19.251 -39.542 0.321) 43.981 12.722 ( -14.891 -6.207 -0.381) 16.137 13.004 ( -2.201 -19.891 -0.882) 20.031 13.306 ( 4.153 8.799 1.916) 9.916 15.575 ( 3.461 8.231 -1.140) 9.001 16.599 ( 6.911 11.389 3.911) 13.884 17.224 ( 1.566 8.287 -3.371) 9.082 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 0.322 3.063 0.326) 3.097 2.630 ( 3.032 12.436 -0.201) 12.802 2.766 ( 3.531 7.243 -0.302) 8.064 2.807 ( 6.878 9.887 0.404) 12.051 2.911 ( 1.360 -0.243 -1.603) 2.116 2.936 ( 1.620 1.802 -1.324) 2.761 3.108 ( -2.732 7.677 2.560) 8.541 3.453 ( -0.189 6.574 -3.267) 7.344 3.631 ( 2.896 17.999 1.005) 18.258 4.478 ( -0.016 -8.714 0.991) 8.770 4.975 ( 2.893 11.329 -0.578) 11.707 5.075 ( 2.961 6.586 -0.019) 7.221 6.820 ( -5.424 -43.417 0.100) 43.755 8.311 ( 22.857 -25.764 -1.503) 34.474 8.334 ( 8.280 -29.652 -0.340) 30.789 9.054 ( -32.531 -6.721 0.178) 33.218 10.168 ( -11.043 -28.965 1.357) 31.029 10.750 ( -4.362 -41.120 1.280) 41.370 12.494 ( -6.470 -9.474 -0.337) 11.477 12.969 ( -1.013 -22.751 -0.961) 22.794 13.360 ( 1.286 9.183 1.709) 9.429 15.627 ( 1.423 10.471 -1.373) 10.656 16.690 ( 2.207 10.807 3.602) 11.603 17.238 ( 0.149 9.534 -2.815) 9.942 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 1.734 1.734 0.759) 2.568 2.731 ( 9.556 9.556 0.857) 13.541 2.803 ( 11.625 11.625 0.606) 16.451 2.805 ( 3.977 3.977 -2.899) 6.327 2.910 ( 3.319 3.319 0.122) 4.696 2.929 ( 2.819 2.819 -1.381) 4.219 3.239 ( 3.744 3.744 3.218) 6.196 3.527 ( 2.180 2.180 -4.138) 5.160 3.762 ( 10.953 10.953 1.180) 15.535 4.391 ( -4.967 -4.967 0.955) 7.089 5.061 ( 7.537 7.537 -0.162) 10.661 5.111 ( 6.787 6.787 -0.255) 9.602 6.370 ( -25.248 -25.248 0.408) 35.708 7.810 ( -3.568 -3.568 -1.730) 5.335 7.882 ( -5.390 -5.390 -0.607) 7.646 9.491 ( -12.931 -12.931 2.474) 18.454 10.024 ( -19.681 -19.681 1.298) 27.863 10.219 ( -30.673 -30.673 0.118) 43.378 12.588 ( -11.634 -11.634 -0.363) 16.456 12.606 ( -13.230 -13.230 -1.068) 18.740 13.438 ( 4.545 4.545 1.948) 6.716 15.721 ( 5.986 5.986 -1.554) 8.606 16.773 ( 6.145 6.145 2.868) 9.151 17.334 ( 3.164 3.164 -2.587) 5.168 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 0.602 2.243 0.858) 2.476 2.860 ( 3.122 8.871 -0.086) 9.405 2.868 ( 1.912 4.479 -0.550) 4.901 2.907 ( 0.850 1.318 -1.056) 1.891 2.979 ( 1.826 2.346 -0.743) 3.064 3.048 ( 6.662 11.349 0.809) 13.185 3.270 ( -0.337 7.455 3.697) 8.328 3.553 ( 0.619 3.707 -3.961) 5.460 3.935 ( 5.268 12.161 0.551) 13.264 4.313 ( -2.408 -7.176 0.530) 7.588 5.170 ( 3.090 7.879 -0.184) 8.465 5.206 ( 2.355 5.923 -0.116) 6.375 6.013 ( -9.495 -34.887 0.842) 36.165 7.844 ( 0.478 -18.524 -0.869) 18.551 7.901 ( 8.522 -11.812 -2.978) 14.866 9.067 ( -21.266 3.611 2.173) 21.679 9.758 ( -6.685 -12.562 1.696) 14.331 9.900 ( -4.506 -41.655 1.582) 41.928 12.306 ( -8.306 -8.495 -0.592) 11.896 12.512 ( -2.314 -21.452 -0.846) 21.593 13.496 ( 1.371 4.653 1.919) 5.216 15.805 ( 2.160 7.008 -1.798) 7.550 16.853 ( 1.905 5.658 2.347) 6.415 17.369 ( 0.708 4.053 -2.203) 4.667 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 0.806 0.806 1.153) 1.621 2.919 ( 1.653 1.653 -0.384) 2.369 2.931 ( 0.559 0.559 -0.004) 0.791 2.995 ( 3.290 3.290 -0.098) 4.654 3.016 ( 1.231 1.231 -0.468) 1.803 3.234 ( 5.803 5.803 1.200) 8.294 3.374 ( 2.518 2.518 4.332) 5.608 3.605 ( 1.381 1.381 -4.378) 4.794 4.113 ( 5.458 5.458 -0.059) 7.719 4.207 ( -3.415 -3.415 0.011) 4.829 5.282 ( 3.126 3.126 -0.103) 4.422 5.292 ( 2.237 2.237 -0.089) 3.166 5.503 ( -14.063 -14.063 1.143) 19.921 7.593 ( -6.329 -6.329 -1.337) 9.049 7.851 ( 3.577 3.577 -4.289) 6.632 9.101 ( -5.512 -5.512 3.362) 8.489 9.216 ( -16.135 -16.135 2.512) 22.956 9.634 ( -2.049 -2.049 1.560) 3.291 12.180 ( -6.287 -6.287 -0.714) 8.919 12.185 ( -6.631 -6.631 -0.636) 9.399 13.555 ( 1.391 1.391 2.009) 2.811 15.900 ( 2.444 2.444 -2.060) 4.023 16.925 ( 1.720 1.720 1.695) 2.965 17.417 ( 1.027 1.027 -1.891) 2.385 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 1.203 ( -0.000 -0.000 0.000) 0.000 1.492 ( 0.000 -0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 2.328 ( -0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 8.430 ( -0.000 0.000 0.000) 0.000 8.430 ( -0.000 -0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 9.481 ( 0.000 0.000 0.000) 0.000 13.317 ( -0.000 0.000 0.000) 0.000 14.110 ( -0.000 0.000 0.000) 0.000 14.110 ( 0.000 0.000 0.000) 0.000 14.304 ( 0.000 0.000 0.000) 0.000 14.304 ( 0.000 0.000 0.000) 0.000 15.574 ( 0.000 0.000 0.000) 0.000 16.397 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 18.071 0.000 0.000) 18.071 0.980 ( -11.324 0.000 0.000) 11.324 1.067 ( 26.805 0.000 -0.000) 26.805 1.554 ( 5.834 0.000 0.000) 5.834 1.792 ( 21.089 0.000 0.000) 21.089 2.334 ( 0.611 0.000 0.000) 0.611 2.471 ( 11.911 0.000 0.000) 11.911 2.650 ( -9.132 0.000 0.000) 9.132 3.150 ( -0.935 0.000 0.000) 0.935 3.243 ( 6.841 0.000 0.000) 6.841 3.934 ( -7.588 0.000 0.000) 7.588 5.617 ( -11.603 0.000 0.000) 11.603 8.560 ( 12.665 0.000 0.000) 12.665 8.986 ( 13.127 0.000 0.000) 13.127 9.079 ( 19.681 0.000 0.000) 19.681 9.417 ( 76.333 0.000 0.000) 76.333 9.463 ( -1.279 0.000 0.000) 1.279 13.278 ( -3.461 0.000 0.000) 3.461 13.998 ( -13.450 0.000 0.000) 13.450 14.071 ( -3.877 0.000 0.000) 3.877 14.277 ( -2.741 0.000 0.000) 2.741 14.531 ( 20.806 0.000 0.000) 20.806 15.276 ( -22.933 0.000 0.000) 22.933 16.342 ( -5.480 0.000 0.000) 5.480 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 4.445 0.000 0.000) 4.445 1.349 ( 19.800 0.000 0.000) 19.800 1.638 ( 27.748 0.000 0.000) 27.748 1.703 ( 8.536 0.000 0.000) 8.536 2.246 ( 22.925 0.000 0.000) 22.925 2.350 ( 0.910 0.000 0.000) 0.910 2.520 ( -3.453 0.000 0.000) 3.453 2.718 ( 11.801 0.000 0.000) 11.801 3.123 ( -1.749 0.000 0.000) 1.749 3.366 ( 4.345 0.000 0.000) 4.345 3.912 ( 6.386 0.000 0.000) 6.386 5.337 ( -15.177 0.000 0.000) 15.177 8.920 ( 22.628 0.000 0.000) 22.628 9.289 ( -5.783 0.000 0.000) 5.783 9.362 ( 23.872 0.000 0.000) 23.872 9.646 ( 23.315 0.000 0.000) 23.315 10.814 ( 57.284 0.000 0.000) 57.284 13.200 ( -3.777 0.000 0.000) 3.777 13.487 ( -35.487 0.000 0.000) 35.487 13.954 ( -7.830 0.000 0.000) 7.830 14.196 ( -5.287 0.000 0.000) 5.287 14.969 ( -4.943 0.000 0.000) 4.943 15.013 ( 23.768 0.000 -0.000) 23.768 16.181 ( -10.468 0.000 0.000) 10.468 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 16.045 0.000 0.000) 16.045 1.711 ( 15.970 0.000 0.000) 15.970 1.876 ( 8.384 0.000 0.000) 8.384 2.108 ( 17.810 0.000 0.000) 17.810 2.368 ( 0.758 0.000 0.000) 0.758 2.488 ( -0.420 0.000 0.000) 0.420 2.628 ( 12.821 0.000 0.000) 12.821 2.967 ( 14.225 0.000 0.000) 14.225 3.081 ( -2.322 0.000 0.000) 2.322 3.455 ( 6.612 0.000 0.000) 6.612 4.148 ( 15.171 0.000 0.000) 15.171 5.049 ( -12.707 0.000 0.000) 12.707 9.041 ( -18.083 0.000 0.000) 18.083 9.434 ( 27.793 0.000 0.000) 27.793 9.916 ( 30.654 0.000 0.000) 30.654 10.113 ( 21.345 0.000 0.000) 21.345 11.706 ( 33.444 0.000 0.000) 33.444 12.765 ( -33.099 0.000 0.000) 33.099 13.153 ( -0.142 0.000 0.000) 0.142 13.757 ( -11.885 0.000 0.000) 11.885 14.068 ( -7.368 0.000 0.000) 7.368 15.010 ( 6.802 0.000 0.000) 6.802 15.380 ( 11.534 0.000 0.000) 11.534 15.935 ( -13.467 0.000 0.000) 13.467 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 20.256 0.000 0.000) 20.256 1.984 ( 11.301 0.000 -0.000) 11.301 2.030 ( 6.868 0.000 0.000) 6.868 2.325 ( 4.149 0.000 0.000) 4.149 2.378 ( 0.234 0.000 0.000) 0.234 2.497 ( 1.665 0.000 0.000) 1.665 2.760 ( 1.936 0.000 0.000) 1.936 3.032 ( -2.506 0.000 0.000) 2.506 3.239 ( 10.402 0.000 0.000) 10.402 3.665 ( 13.553 0.000 0.000) 13.553 4.459 ( 14.842 0.000 0.000) 14.842 4.866 ( -4.783 0.000 0.000) 4.783 8.590 ( -25.658 0.000 0.000) 25.658 9.994 ( 27.147 0.000 0.000) 27.147 10.482 ( 15.534 0.000 0.000) 15.534 10.561 ( 32.988 0.000 0.000) 32.988 12.201 ( 16.782 0.000 0.000) 16.782 12.219 ( -21.342 0.000 -0.000) 21.342 13.224 ( 7.746 0.000 0.000) 7.746 13.478 ( -15.877 0.000 0.000) 15.877 13.907 ( -8.459 0.000 0.000) 8.459 15.181 ( 9.198 0.000 0.000) 9.198 15.439 ( -6.645 0.000 0.000) 6.645 15.698 ( -7.925 0.000 -0.000) 7.925 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 20.513 0.000 0.000) 20.513 2.148 ( 4.804 0.000 0.000) 4.804 2.166 ( 6.841 0.000 0.000) 6.841 2.343 ( -0.461 0.000 0.000) 0.461 2.376 ( -0.410 0.000 0.000) 0.410 2.536 ( 1.444 0.000 0.000) 1.444 2.737 ( -4.093 0.000 0.000) 4.093 2.985 ( -2.085 0.000 0.000) 2.085 3.343 ( 0.704 0.000 0.000) 0.704 3.937 ( 12.161 0.000 0.000) 12.161 4.716 ( 10.307 0.000 0.000) 10.307 4.853 ( 2.381 0.000 0.000) 2.381 8.086 ( -22.562 0.000 0.000) 22.562 10.481 ( 20.399 0.000 0.000) 20.399 10.739 ( 10.140 0.000 0.000) 10.140 11.207 ( 30.626 0.000 0.000) 30.626 11.891 ( -11.965 0.000 0.000) 11.965 12.419 ( 6.230 0.000 0.000) 6.230 13.127 ( -18.812 0.000 0.000) 18.812 13.441 ( 12.441 0.000 0.000) 12.441 13.742 ( -7.481 0.000 0.000) 7.481 15.198 ( -13.779 0.000 0.000) 13.779 15.348 ( 6.988 0.000 0.000) 6.988 15.598 ( -3.896 0.000 -0.000) 3.896 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 1.969 0.000 0.000) 1.969 2.258 ( 2.340 0.000 0.000) 2.340 2.292 ( 16.766 0.000 0.000) 16.766 2.336 ( -0.139 0.000 0.000) 0.139 2.365 ( -0.490 0.000 0.000) 0.490 2.551 ( 0.229 0.000 0.000) 0.229 2.591 ( -10.422 0.000 -0.000) 10.422 2.954 ( -0.852 0.000 0.000) 0.852 3.326 ( -1.098 0.000 0.000) 1.098 4.112 ( 4.653 0.000 0.000) 4.653 4.858 ( 3.663 0.000 0.000) 3.663 4.905 ( 1.735 0.000 0.000) 1.735 7.758 ( -8.837 0.000 0.000) 8.837 10.772 ( 7.771 0.000 0.000) 7.771 10.882 ( 3.816 0.000 0.000) 3.816 11.725 ( 17.912 0.000 0.000) 17.912 11.729 ( -4.165 0.000 0.000) 4.165 12.492 ( 1.600 0.000 0.000) 1.600 12.771 ( -13.711 0.000 0.000) 13.711 13.630 ( -3.176 0.000 0.000) 3.176 13.651 ( 6.578 0.000 0.000) 6.578 14.975 ( -6.808 0.000 0.000) 6.808 15.446 ( 2.534 0.000 0.000) 2.534 15.535 ( -1.868 0.000 -0.000) 1.868 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -4.342 -4.342 0.000) 6.141 0.909 ( 7.544 7.544 0.000) 10.669 1.454 ( 24.982 24.982 0.000) 35.330 1.618 ( 6.009 6.009 0.000) 8.498 1.950 ( 13.992 13.992 0.000) 19.788 2.377 ( 2.586 2.586 0.000) 3.657 2.560 ( 8.826 8.826 -0.000) 12.481 2.579 ( -5.243 -5.243 0.000) 7.414 3.142 ( -1.829 -1.829 0.000) 2.587 3.317 ( 7.523 7.523 0.000) 10.640 3.886 ( -2.787 -2.787 0.000) 3.942 5.526 ( -8.740 -8.740 0.000) 12.360 8.446 ( 0.516 0.516 0.000) 0.730 8.776 ( -4.018 -4.018 0.000) 5.682 9.435 ( -2.633 -2.633 0.000) 3.723 9.544 ( 27.970 27.970 0.000) 39.556 10.206 ( 57.293 57.293 0.000) 81.025 13.223 ( -4.995 -4.995 0.000) 7.064 13.896 ( -15.374 -15.374 0.000) 21.743 13.958 ( -7.663 -7.663 0.000) 10.837 14.154 ( -7.127 -7.127 0.000) 10.080 14.842 ( 23.871 23.871 0.000) 33.759 15.136 ( -9.311 -9.311 -0.000) 13.168 16.294 ( -4.715 -4.715 0.000) 6.668 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 7.200 2.860 0.000) 7.747 1.212 ( 19.472 -4.192 0.000) 19.918 1.774 ( 8.989 6.408 0.000) 11.040 1.948 ( 22.715 21.234 0.000) 31.094 2.287 ( 18.064 4.534 0.000) 18.625 2.423 ( 2.401 5.966 0.000) 6.431 2.502 ( -1.786 -1.198 0.000) 2.150 2.766 ( 10.417 4.668 0.000) 11.415 3.086 ( -3.319 -3.189 0.000) 4.603 3.478 ( 6.730 10.138 0.000) 12.168 3.910 ( 6.922 0.132 0.000) 6.923 5.295 ( -13.430 -4.313 0.000) 14.105 8.647 ( 17.849 -17.966 0.000) 25.325 8.854 ( 10.554 -23.913 0.000) 26.138 9.335 ( -7.265 -3.033 0.000) 7.873 10.102 ( 26.167 26.467 0.000) 37.219 11.268 ( 45.178 35.511 0.000) 57.463 13.104 ( -6.129 -9.042 0.000) 10.923 13.371 ( -32.475 -11.521 0.000) 34.458 13.793 ( -9.744 -13.799 0.000) 16.893 14.017 ( -6.866 -12.364 0.000) 14.142 15.062 ( 2.403 8.445 0.000) 8.781 15.329 ( 21.597 23.712 -0.000) 32.073 16.161 ( -8.223 -1.472 0.000) 8.354 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 16.446 4.856 0.000) 17.148 1.602 ( 18.308 -5.742 0.000) 19.188 1.958 ( 8.987 7.235 0.000) 11.537 2.296 ( 10.091 11.659 0.000) 15.419 2.448 ( 1.496 7.475 0.000) 7.623 2.517 ( 3.681 4.696 0.000) 5.967 2.628 ( 12.351 0.202 0.000) 12.353 2.980 ( 11.748 1.370 0.000) 11.828 3.025 ( -2.377 -4.086 -0.000) 4.727 3.597 ( 6.978 12.417 0.000) 14.243 4.152 ( 15.338 0.520 0.000) 15.347 5.027 ( -12.256 -2.157 0.000) 12.444 8.986 ( -10.250 -8.768 0.000) 13.488 9.100 ( 26.075 -27.239 0.000) 37.708 9.285 ( 13.442 -32.296 0.000) 34.982 10.564 ( 19.839 18.007 0.000) 26.792 11.993 ( 27.617 23.538 0.000) 36.287 12.752 ( -26.804 -0.541 0.000) 26.810 13.005 ( -2.981 -14.389 0.000) 14.695 13.563 ( -13.294 -16.968 0.000) 21.556 13.872 ( -7.513 -14.150 0.000) 16.021 15.189 ( 9.126 15.370 0.000) 17.875 15.603 ( 3.442 12.022 0.000) 12.505 16.007 ( -5.134 10.994 0.000) 12.133 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 20.125 4.777 0.000) 20.685 1.919 ( 13.060 -3.636 0.000) 13.557 2.124 ( 7.469 8.111 0.000) 11.027 2.368 ( -0.111 1.918 0.000) 1.921 2.464 ( 0.196 8.583 0.000) 8.585 2.614 ( 4.192 10.728 0.000) 11.518 2.771 ( 2.779 1.088 0.000) 2.984 2.992 ( -1.317 -2.703 0.000) 3.007 3.211 ( 9.262 -2.580 0.000) 9.615 3.795 ( 12.318 11.694 0.000) 16.985 4.465 ( 14.878 0.692 0.000) 14.894 4.845 ( -5.045 -1.989 0.000) 5.423 8.592 ( -24.334 0.007 0.000) 24.334 9.645 ( 27.312 -30.540 0.000) 40.971 9.687 ( 21.903 -47.138 0.000) 51.978 10.909 ( 15.120 3.717 0.000) 15.570 12.338 ( -14.494 11.891 0.000) 18.748 12.381 ( 11.447 13.246 -0.000) 17.506 13.008 ( 2.799 -20.003 0.000) 20.198 13.263 ( -16.484 -18.810 0.000) 25.011 13.734 ( -5.269 -11.757 0.000) 12.883 15.389 ( 10.060 17.987 0.000) 20.609 15.480 ( -12.156 0.359 0.000) 12.161 15.970 ( -0.814 24.815 0.000) 24.828 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 20.239 4.272 0.000) 20.685 2.122 ( 7.192 -2.097 0.000) 7.491 2.255 ( 5.571 8.928 0.000) 10.524 2.353 ( -0.777 0.892 0.000) 1.183 2.455 ( -1.093 8.418 0.000) 8.489 2.673 ( 2.082 10.912 0.000) 11.109 2.765 ( -3.266 2.903 0.000) 4.370 2.963 ( -1.586 -1.272 0.000) 2.033 3.306 ( 0.691 -3.556 0.000) 3.622 4.043 ( 11.206 9.850 0.000) 14.919 4.721 ( 10.297 0.684 0.000) 10.320 4.826 ( 2.152 -2.629 0.000) 3.398 8.109 ( -21.766 2.004 0.000) 21.858 10.087 ( 16.760 -47.127 0.000) 50.018 10.150 ( 21.858 -29.805 0.000) 36.961 11.181 ( 11.867 -15.495 0.000) 19.517 12.159 ( -3.601 22.002 0.000) 22.295 12.514 ( 3.900 3.782 0.000) 5.432 12.911 ( -18.198 -18.016 0.000) 25.607 13.027 ( -2.918 -31.098 0.000) 31.235 13.713 ( 3.513 -3.786 0.000) 5.165 15.218 ( -12.536 1.796 0.000) 12.664 15.568 ( 7.303 18.964 0.000) 20.322 15.933 ( -2.574 27.466 -0.000) 27.587 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 2.168 -1.834 0.000) 2.839 2.324 ( 15.580 3.277 -0.000) 15.920 2.344 ( -0.174 0.835 0.000) 0.853 2.347 ( 3.468 10.619 0.000) 11.171 2.424 ( -1.590 6.808 0.000) 6.992 2.635 ( -9.505 4.626 0.000) 10.571 2.704 ( 0.896 12.336 0.000) 12.369 2.935 ( -0.905 -1.471 0.000) 1.727 3.291 ( -1.002 -3.444 0.000) 3.587 4.205 ( 4.346 8.777 0.000) 9.794 4.864 ( 3.656 0.648 0.000) 3.713 4.877 ( 1.780 -2.779 0.000) 3.300 7.792 ( -8.585 3.011 0.000) 9.098 10.322 ( 6.134 -42.445 0.000) 42.886 10.470 ( 8.771 -27.399 0.000) 28.769 11.357 ( 4.857 -30.477 0.000) 30.862 12.190 ( 5.670 25.727 0.000) 26.345 12.569 ( -13.893 -15.658 0.000) 20.933 12.580 ( 2.567 4.815 -0.000) 5.456 12.923 ( -4.883 -44.607 0.000) 44.873 13.810 ( 3.853 -1.451 0.000) 4.117 15.025 ( -5.620 4.992 0.000) 7.517 15.669 ( 2.615 19.272 0.000) 19.448 15.888 ( -1.414 28.570 -0.000) 28.605 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 10.507 10.507 0.000) 14.859 1.282 ( 10.732 10.732 0.000) 15.177 1.934 ( 9.153 9.153 0.000) 12.944 2.325 ( 12.056 12.056 0.000) 17.049 2.428 ( 9.126 9.126 -0.000) 12.907 2.523 ( 6.313 6.313 0.000) 8.928 2.547 ( 5.999 5.999 0.000) 8.484 2.887 ( 6.771 6.771 0.000) 9.576 3.012 ( -3.701 -3.701 -0.000) 5.234 3.719 ( 11.909 11.909 0.000) 16.842 3.949 ( 5.495 5.495 0.000) 7.772 5.162 ( -8.862 -8.862 0.000) 12.533 8.434 ( -1.680 -1.680 -0.000) 2.376 8.506 ( -9.654 -9.654 0.000) 13.653 9.229 ( -8.107 -8.107 0.000) 11.465 10.536 ( 15.759 15.759 0.000) 22.286 11.968 ( 31.669 31.669 0.000) 44.787 12.870 ( -13.311 -13.311 0.000) 18.824 13.065 ( -16.793 -16.793 0.000) 23.749 13.486 ( -16.017 -16.017 0.000) 22.651 13.793 ( -9.911 -9.911 0.000) 14.016 15.276 ( 12.369 12.369 0.000) 17.493 15.695 ( 7.703 7.703 0.000) 10.893 16.191 ( 7.073 7.073 0.000) 10.003 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 16.405 10.938 0.000) 19.717 1.579 ( 17.067 4.087 0.000) 17.550 2.125 ( 9.440 8.640 0.000) 12.797 2.403 ( 0.334 1.316 0.000) 1.358 2.611 ( 7.062 5.108 -0.000) 8.716 2.671 ( 7.249 7.245 0.000) 10.249 2.723 ( 7.564 10.768 0.000) 13.159 2.970 ( 0.622 0.469 0.000) 0.779 3.022 ( 6.757 2.723 -0.000) 7.285 3.898 ( 7.736 16.766 0.000) 18.464 4.180 ( 15.621 2.721 0.000) 15.856 4.960 ( -10.393 -4.631 0.000) 11.378 8.474 ( 5.807 -30.342 0.000) 30.893 8.570 ( 14.234 -22.051 0.000) 26.246 8.988 ( -16.271 -7.894 0.000) 18.085 10.727 ( 4.063 -1.056 0.000) 4.198 12.457 ( 9.422 14.975 0.000) 17.693 12.642 ( -1.802 -14.797 0.000) 14.907 12.779 ( -11.023 3.662 0.000) 11.616 13.157 ( -16.610 -22.517 0.000) 27.981 13.616 ( -7.568 -11.243 0.000) 13.553 15.538 ( 13.366 18.156 0.000) 22.545 15.655 ( -7.924 -3.386 0.000) 8.617 16.386 ( 8.814 21.060 0.000) 22.830 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 19.286 9.900 0.000) 21.678 1.907 ( 14.547 2.982 0.000) 14.850 2.299 ( 7.771 8.478 0.000) 11.501 2.396 ( -0.806 1.237 0.000) 1.477 2.692 ( 1.838 11.184 0.000) 11.334 2.788 ( 1.264 2.887 0.000) 3.152 2.811 ( 5.410 4.651 -0.000) 7.134 3.019 ( 2.308 8.011 0.000) 8.337 3.154 ( 5.702 -2.426 0.000) 6.197 4.084 ( 10.658 16.221 0.000) 19.409 4.496 ( 14.849 2.717 0.000) 15.096 4.789 ( -5.637 -3.566 0.000) 6.670 8.569 ( -19.893 -3.117 0.000) 20.135 8.721 ( 13.264 -47.152 0.000) 48.982 8.954 ( 22.808 -34.859 0.000) 41.657 10.742 ( -1.704 -16.654 0.000) 16.741 12.295 ( -12.118 -27.568 0.000) 30.114 12.575 ( -11.848 1.194 0.000) 11.908 12.828 ( 5.947 8.627 0.000) 10.478 12.869 ( -9.936 -11.170 0.000) 14.950 13.521 ( -0.643 -10.084 0.000) 10.104 15.463 ( -10.149 -1.144 0.000) 10.213 15.793 ( 11.625 20.553 0.000) 23.613 16.494 ( 2.129 24.347 0.000) 24.440 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 19.125 8.464 0.000) 20.914 2.135 ( 8.075 3.893 0.000) 8.964 2.380 ( -0.618 1.793 0.000) 1.897 2.431 ( 5.293 8.113 0.000) 9.687 2.699 ( -0.853 12.542 0.000) 12.571 2.825 ( 2.690 1.671 0.000) 3.167 2.873 ( 0.469 9.615 -0.000) 9.626 3.033 ( -0.839 10.102 0.000) 10.136 3.213 ( 0.088 -5.116 0.000) 5.117 4.295 ( 9.515 14.454 0.000) 17.305 4.751 ( 10.156 2.450 -0.000) 10.448 4.751 ( 1.294 -4.814 0.000) 4.985 8.131 ( -20.059 -1.835 0.000) 20.143 9.084 ( 19.591 -49.937 0.000) 53.642 9.429 ( 22.958 -39.236 0.000) 45.459 10.668 ( -5.827 -31.798 0.000) 32.327 12.062 ( -10.863 -40.914 0.000) 42.331 12.295 ( -13.872 -20.079 0.000) 24.405 12.769 ( -1.834 14.237 0.000) 14.355 12.809 ( -5.459 2.666 0.000) 6.075 13.587 ( 5.398 -8.847 0.000) 10.364 15.279 ( -7.655 4.573 0.000) 8.917 15.989 ( 7.716 21.134 0.000) 22.498 16.496 ( -1.171 26.079 0.000) 26.105 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 2.336 4.437 0.000) 5.015 2.372 ( -0.209 1.968 0.000) 1.980 2.423 ( 13.420 6.519 0.000) 14.919 2.508 ( 2.433 7.011 0.000) 7.421 2.660 ( -3.460 11.139 0.000) 11.664 2.827 ( -3.814 16.790 0.000) 17.218 2.886 ( 2.665 0.430 0.000) 2.700 3.000 ( -1.871 12.610 0.000) 12.749 3.195 ( -0.853 -5.767 0.000) 5.829 4.434 ( 3.750 13.282 0.000) 13.801 4.794 ( 1.754 -5.507 0.000) 5.780 4.890 ( 3.590 2.228 0.000) 4.226 7.838 ( -7.963 -0.665 0.000) 7.991 9.423 ( 11.300 -43.980 0.000) 45.408 9.792 ( 10.842 -37.963 0.000) 39.481 10.531 ( -5.844 -48.743 0.000) 49.092 11.884 ( -5.587 -51.193 0.000) 51.497 12.092 ( -5.475 -24.418 0.000) 25.025 12.705 ( -3.353 1.217 0.000) 3.567 12.752 ( -0.251 22.084 0.000) 22.085 13.674 ( 2.470 -11.256 0.000) 11.523 15.173 ( -2.735 9.563 0.000) 9.946 16.095 ( 2.673 21.122 0.000) 21.291 16.471 ( -0.862 27.053 0.000) 27.066 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 15.396 15.396 0.000) 21.773 1.757 ( 12.820 12.820 0.000) 18.130 2.290 ( 7.950 7.950 0.000) 11.243 2.418 ( 0.469 0.469 0.000) 0.664 2.687 ( 4.331 4.331 0.000) 6.126 2.795 ( -0.689 -0.689 0.000) 0.974 2.867 ( 9.967 9.967 0.000) 14.096 3.081 ( 2.994 2.994 0.000) 4.233 3.097 ( 8.552 8.552 -0.000) 12.094 4.222 ( 12.643 12.643 0.000) 17.880 4.293 ( 10.983 10.983 0.000) 15.532 4.842 ( -6.913 -6.913 0.000) 9.776 8.006 ( -15.105 -15.105 0.000) 21.362 8.291 ( -5.245 -5.245 0.000) 7.418 8.772 ( -14.334 -14.334 0.000) 20.271 10.596 ( -9.816 -9.816 0.000) 13.882 12.128 ( -23.424 -23.424 0.000) 33.127 12.664 ( -25.050 -25.050 0.000) 35.426 12.878 ( 13.814 13.814 -0.000) 19.536 12.896 ( 5.768 5.768 0.000) 8.157 13.411 ( -9.150 -9.150 0.000) 12.940 15.556 ( -5.584 -5.584 0.000) 7.897 15.886 ( 16.140 16.140 0.000) 22.826 16.729 ( 12.443 12.443 0.000) 17.597 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 17.677 13.806 0.000) 22.429 2.042 ( 14.165 10.172 0.000) 17.439 2.424 ( 0.135 1.554 0.000) 1.560 2.447 ( 7.540 6.162 0.000) 9.737 2.779 ( 4.287 1.439 0.000) 4.522 2.789 ( 0.741 -0.509 -0.000) 0.899 3.044 ( 7.107 13.865 0.000) 15.581 3.138 ( 2.840 1.197 0.000) 3.082 3.220 ( 3.539 9.224 0.000) 9.879 4.414 ( 9.284 16.108 0.000) 18.592 4.583 ( 14.334 6.154 0.000) 15.599 4.706 ( -5.824 -4.683 0.000) 7.473 7.868 ( -0.209 -36.289 0.000) 36.290 8.354 ( 10.845 -23.209 -0.000) 25.618 8.438 ( -16.677 -10.692 0.000) 19.811 10.376 ( -12.455 -17.468 0.000) 21.454 11.668 ( -22.275 -31.804 0.000) 38.829 12.149 ( -25.005 -30.497 0.000) 39.437 12.992 ( -4.118 5.221 -0.000) 6.650 13.011 ( 5.102 11.755 0.000) 12.814 13.305 ( 0.367 -11.976 0.000) 11.981 15.456 ( -3.972 0.742 0.000) 4.041 16.172 ( 12.221 16.847 0.000) 20.813 16.891 ( 4.374 15.064 0.000) 15.686 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 8.700 10.014 0.000) 13.265 2.286 ( 17.197 11.823 0.000) 20.869 2.425 ( -0.003 2.605 0.000) 2.605 2.579 ( 5.293 6.493 0.000) 8.377 2.831 ( 3.134 0.341 0.000) 3.153 2.841 ( 1.710 2.931 -0.000) 3.393 3.118 ( 0.266 2.292 0.000) 2.307 3.203 ( 2.986 14.686 0.000) 14.987 3.253 ( 0.252 9.923 0.000) 9.926 4.593 ( 7.993 14.735 0.000) 16.763 4.640 ( -0.538 -6.079 0.000) 6.102 4.827 ( 9.642 5.282 0.000) 10.993 7.801 ( -10.748 -36.719 0.000) 38.260 8.335 ( 11.399 -19.095 0.000) 22.239 8.674 ( 19.280 -34.072 0.000) 39.149 10.052 ( -21.051 -26.331 0.000) 33.712 11.242 ( -19.895 -38.933 0.000) 43.722 11.720 ( -16.392 -33.902 0.000) 37.657 12.816 ( -10.245 -2.690 0.000) 10.592 13.092 ( 2.957 14.482 0.000) 14.781 13.350 ( 2.186 -14.921 0.000) 15.080 15.403 ( -1.410 7.537 0.000) 7.668 16.370 ( 7.464 16.426 0.000) 18.042 16.932 ( 0.339 17.122 0.000) 17.126 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 2.625 10.198 0.000) 10.531 2.424 ( -0.139 3.247 0.000) 3.250 2.583 ( 10.757 9.280 0.000) 14.206 2.651 ( 1.846 7.121 0.000) 7.356 2.840 ( -1.764 7.304 0.000) 7.514 2.890 ( 1.999 0.823 0.000) 2.161 3.083 ( -2.390 -3.562 0.000) 4.289 3.239 ( 0.795 21.374 0.000) 21.389 3.248 ( -0.384 10.793 0.000) 10.800 4.659 ( 1.281 -7.828 0.000) 7.932 4.710 ( 3.193 13.801 0.000) 14.166 4.959 ( 3.381 4.736 0.000) 5.819 7.592 ( -6.552 -28.139 0.000) 28.891 8.734 ( 22.213 -21.926 0.000) 31.211 9.019 ( 11.562 -37.691 0.000) 39.424 9.560 ( -24.114 -43.321 0.000) 49.580 10.916 ( -10.355 -43.748 0.000) 44.957 11.512 ( -4.757 -33.341 0.000) 33.679 12.655 ( -4.618 -5.962 0.000) 7.542 13.131 ( 0.939 15.487 0.000) 15.515 13.376 ( 0.512 -18.222 0.000) 18.229 15.390 ( -0.157 11.532 0.000) 11.534 16.470 ( 2.490 15.927 0.000) 16.121 16.928 ( -0.313 18.258 0.000) 18.260 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 15.800 15.800 0.000) 22.345 2.285 ( 13.001 13.001 0.000) 18.387 2.455 ( 1.427 1.427 0.000) 2.019 2.560 ( 5.789 5.789 0.000) 8.187 2.799 ( 1.640 1.640 0.000) 2.319 2.819 ( 2.596 2.596 -0.000) 3.672 3.164 ( 1.886 1.886 0.000) 2.668 3.315 ( 11.823 11.823 0.000) 16.720 3.354 ( 4.294 4.294 0.000) 6.072 4.605 ( -5.190 -5.190 0.000) 7.340 4.695 ( 10.609 10.609 0.000) 15.004 4.749 ( 10.790 10.790 0.000) 15.260 7.303 ( -20.296 -20.296 0.000) 28.703 8.068 ( -5.116 -5.116 0.000) 7.236 8.168 ( -13.960 -13.960 0.000) 19.743 10.070 ( -14.405 -14.405 0.000) 20.372 11.061 ( -28.448 -28.448 0.000) 40.231 11.506 ( -31.881 -31.881 0.000) 45.086 13.031 ( -5.718 -5.718 0.000) 8.087 13.032 ( -10.181 -10.181 0.000) 14.398 13.209 ( 7.757 7.757 0.000) 10.970 15.496 ( 3.051 3.051 0.000) 4.315 16.459 ( 11.672 11.672 0.000) 16.507 17.105 ( 6.802 6.802 0.000) 9.619 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 1.013 3.006 0.000) 3.173 2.516 ( 8.782 12.328 0.000) 15.136 2.545 ( 14.927 13.716 0.000) 20.272 2.685 ( 6.174 4.251 0.000) 7.496 2.855 ( 3.703 2.067 0.000) 4.241 2.869 ( 2.115 1.312 0.000) 2.489 3.179 ( -0.716 5.035 0.000) 5.085 3.406 ( 1.222 5.348 0.000) 5.486 3.525 ( 8.659 14.512 0.000) 16.899 4.515 ( -3.125 -6.112 0.000) 6.865 4.865 ( 7.086 11.913 0.000) 13.861 4.957 ( 8.607 7.449 0.000) 11.383 7.002 ( -11.591 -37.305 0.000) 39.064 8.017 ( 2.299 -15.617 0.000) 15.786 8.124 ( 9.172 -19.982 0.000) 21.986 9.690 ( -26.075 -10.282 0.000) 28.029 10.540 ( -23.030 -30.517 0.000) 38.232 10.974 ( -18.736 -39.732 0.000) 43.928 12.718 ( -14.882 -6.343 0.000) 16.177 12.996 ( -2.257 -19.948 0.000) 20.075 13.325 ( 4.049 8.904 0.000) 9.781 15.564 ( 3.280 7.997 0.000) 8.643 16.641 ( 6.643 10.673 0.000) 12.571 17.188 ( 2.029 8.842 0.000) 9.072 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 0.280 3.359 0.000) 3.370 2.629 ( 2.609 12.733 0.000) 12.998 2.762 ( 3.762 6.607 0.000) 7.603 2.811 ( 7.418 10.133 0.000) 12.558 2.896 ( 0.528 -0.152 0.000) 0.549 2.922 ( 2.177 2.236 0.000) 3.121 3.136 ( -2.820 8.211 0.000) 8.682 3.417 ( 0.176 6.192 0.000) 6.195 3.641 ( 2.744 17.909 0.000) 18.118 4.488 ( -0.092 -8.923 0.000) 8.924 4.969 ( 2.879 11.694 0.000) 12.043 5.075 ( 2.996 6.519 0.000) 7.175 6.821 ( -5.371 -42.886 0.000) 43.221 8.296 ( 22.626 -26.404 0.000) 34.772 8.330 ( 7.899 -30.165 0.000) 31.182 9.056 ( -32.486 -5.553 0.000) 32.957 10.182 ( -10.813 -28.759 0.000) 30.725 10.763 ( -4.066 -40.947 0.000) 41.149 12.491 ( -6.450 -9.659 0.000) 11.615 12.960 ( -1.049 -22.741 0.000) 22.765 13.377 ( 1.231 9.330 0.000) 9.411 15.613 ( 1.362 10.240 0.000) 10.330 16.729 ( 2.131 9.965 0.000) 10.191 17.207 ( 0.287 9.983 0.000) 9.987 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 1.831 1.831 0.000) 2.589 2.746 ( 9.296 9.296 -0.000) 13.147 2.771 ( 4.680 4.680 0.000) 6.618 2.810 ( 11.124 11.124 0.000) 15.731 2.910 ( 3.281 3.281 -0.000) 4.641 2.915 ( 3.703 3.703 0.000) 5.237 3.278 ( 3.864 3.864 0.000) 5.464 3.478 ( 2.246 2.246 0.000) 3.177 3.774 ( 10.604 10.604 0.000) 14.996 4.401 ( -5.173 -5.173 0.000) 7.316 5.059 ( 7.525 7.525 0.000) 10.641 5.109 ( 6.874 6.874 0.000) 9.722 6.374 ( -24.968 -24.968 0.000) 35.310 7.793 ( -4.041 -4.041 0.000) 5.715 7.875 ( -5.735 -5.735 0.000) 8.111 9.516 ( -12.573 -12.573 0.000) 17.781 10.037 ( -19.348 -19.348 0.000) 27.363 10.220 ( -30.472 -30.472 0.000) 43.094 12.585 ( -11.765 -11.765 0.000) 16.639 12.596 ( -13.135 -13.135 0.000) 18.576 13.458 ( 4.541 4.541 0.000) 6.422 15.705 ( 5.806 5.806 0.000) 8.211 16.804 ( 5.720 5.720 0.000) 8.090 17.306 ( 3.488 3.488 0.000) 4.933 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 0.625 2.464 0.000) 2.542 2.857 ( 3.333 3.466 0.000) 4.809 2.863 ( 2.577 9.760 0.000) 10.095 2.898 ( 0.068 1.993 0.000) 1.994 2.972 ( 2.144 2.484 0.000) 3.281 3.056 ( 6.324 11.677 0.000) 13.280 3.315 ( 0.088 8.317 0.000) 8.318 3.506 ( 0.661 2.990 0.000) 3.063 3.940 ( 5.087 11.832 0.000) 12.880 4.319 ( -2.579 -7.446 0.000) 7.879 5.168 ( 3.093 7.969 0.000) 8.548 5.204 ( 2.392 5.914 0.000) 6.379 6.022 ( -9.365 -34.634 0.000) 35.877 7.835 ( 0.075 -18.922 -0.000) 18.922 7.870 ( 8.249 -12.343 0.000) 14.845 9.089 ( -21.277 4.429 0.000) 21.733 9.776 ( -6.623 -12.170 -0.000) 13.855 9.916 ( -3.881 -41.736 0.000) 41.916 12.300 ( -8.265 -8.579 0.000) 11.913 12.504 ( -2.351 -21.360 0.000) 21.489 13.515 ( 1.363 4.730 0.000) 4.922 15.786 ( 2.093 6.819 0.000) 7.133 16.877 ( 1.767 5.137 0.000) 5.432 17.346 ( 0.811 4.322 0.000) 4.397 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 0.879 0.879 0.000) 1.244 2.915 ( 2.126 2.126 0.000) 3.007 2.931 ( 0.627 0.627 0.000) 0.887 2.995 ( 3.072 3.072 0.000) 4.344 3.012 ( 1.408 1.408 0.000) 1.991 3.246 ( 5.878 5.878 0.000) 8.313 3.434 ( 3.032 3.032 0.000) 4.288 3.545 ( 1.002 1.002 0.000) 1.417 4.112 ( 5.277 5.277 0.000) 7.463 4.207 ( -3.641 -3.641 0.000) 5.149 5.281 ( 3.147 3.147 0.000) 4.450 5.291 ( 2.250 2.250 0.000) 3.182 5.515 ( -13.996 -13.996 0.000) 19.793 7.580 ( -6.467 -6.467 -0.000) 9.146 7.808 ( 2.930 2.930 0.000) 4.143 9.135 ( -5.419 -5.419 0.000) 7.663 9.242 ( -15.422 -15.422 0.000) 21.810 9.649 ( -2.036 -2.036 0.000) 2.880 12.172 ( -6.226 -6.226 0.000) 8.805 12.178 ( -6.651 -6.651 0.000) 9.405 13.575 ( 1.413 1.413 0.000) 1.999 15.879 ( 2.372 2.372 0.000) 3.354 16.943 ( 1.545 1.545 0.000) 2.185 17.397 ( 1.115 1.115 0.000) 1.576 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24336 10.0 1736.593 1736.593 658.447 0.000 -0.000 0.000 3/24336 20.0 506.557 506.557 71.194 0.000 -0.000 0.000 3/24336 30.0 238.926 238.926 24.516 0.000 -0.000 0.000 3/24336 40.0 147.053 147.053 14.309 0.000 -0.000 0.000 3/24336 50.0 104.638 104.638 10.210 0.000 -0.000 0.000 3/24336 60.0 80.463 80.463 7.934 0.000 -0.000 0.000 3/24336 70.0 64.743 64.743 6.446 0.000 -0.000 0.000 3/24336 80.0 53.688 53.688 5.389 0.000 -0.000 0.000 3/24336 90.0 45.534 45.534 4.605 0.000 -0.000 0.000 3/24336 100.0 39.325 39.325 4.004 0.000 -0.000 0.000 3/24336 110.0 34.483 34.483 3.533 0.000 -0.000 0.000 3/24336 120.0 30.631 30.631 3.156 0.000 -0.000 0.000 3/24336 130.0 27.513 27.513 2.850 0.000 -0.000 0.000 3/24336 140.0 24.951 24.951 2.597 0.000 -0.000 0.000 3/24336 150.0 22.816 22.816 2.385 0.000 -0.000 0.000 3/24336 160.0 21.015 21.015 2.206 0.000 -0.000 0.000 3/24336 170.0 19.477 19.477 2.052 0.000 -0.000 0.000 3/24336 180.0 18.151 18.151 1.918 0.000 -0.000 0.000 3/24336 190.0 16.997 16.997 1.802 0.000 -0.000 0.000 3/24336 200.0 15.983 15.983 1.699 0.000 -0.000 0.000 3/24336 210.0 15.087 15.087 1.608 0.000 -0.000 0.000 3/24336 220.0 14.288 14.288 1.526 0.000 -0.000 0.000 3/24336 230.0 13.572 13.572 1.452 0.000 -0.000 0.000 3/24336 240.0 12.927 12.927 1.386 0.000 -0.000 0.000 3/24336 250.0 12.342 12.342 1.326 0.000 -0.000 0.000 3/24336 260.0 11.810 11.810 1.271 0.000 -0.000 0.000 3/24336 270.0 11.323 11.323 1.220 0.000 -0.000 0.000 3/24336 280.0 10.876 10.876 1.173 0.000 -0.000 0.000 3/24336 290.0 10.464 10.464 1.130 0.000 -0.000 0.000 3/24336 300.0 10.083 10.083 1.091 0.000 -0.000 0.000 3/24336 310.0 9.729 9.729 1.053 0.000 -0.000 0.000 3/24336 320.0 9.401 9.401 1.019 0.000 -0.000 0.000 3/24336 330.0 9.094 9.094 0.987 0.000 -0.000 0.000 3/24336 340.0 8.807 8.807 0.956 0.000 -0.000 0.000 3/24336 350.0 8.539 8.539 0.928 0.000 -0.000 0.000 3/24336 360.0 8.286 8.286 0.901 0.000 -0.000 0.000 3/24336 370.0 8.049 8.049 0.876 0.000 -0.000 0.000 3/24336 380.0 7.825 7.825 0.852 0.000 -0.000 0.000 3/24336 390.0 7.614 7.614 0.830 0.000 -0.000 0.000 3/24336 400.0 7.414 7.414 0.808 0.000 -0.000 0.000 3/24336 410.0 7.224 7.224 0.788 0.000 -0.000 0.000 3/24336 420.0 7.044 7.044 0.769 0.000 -0.000 0.000 3/24336 430.0 6.873 6.873 0.751 0.000 -0.000 0.000 3/24336 440.0 6.710 6.710 0.733 0.000 -0.000 0.000 3/24336 450.0 6.555 6.555 0.717 0.000 -0.000 0.000 3/24336 460.0 6.407 6.407 0.701 0.000 -0.000 0.000 3/24336 470.0 6.266 6.266 0.685 0.000 -0.000 0.000 3/24336 480.0 6.131 6.131 0.671 0.000 -0.000 0.000 3/24336 490.0 6.002 6.002 0.657 0.000 -0.000 0.000 3/24336 500.0 5.878 5.878 0.644 0.000 -0.000 0.000 3/24336 510.0 5.759 5.759 0.631 0.000 -0.000 0.000 3/24336 520.0 5.645 5.645 0.619 0.000 -0.000 0.000 3/24336 530.0 5.536 5.536 0.607 0.000 -0.000 0.000 3/24336 540.0 5.431 5.431 0.595 0.000 -0.000 0.000 3/24336 550.0 5.329 5.329 0.584 0.000 -0.000 0.000 3/24336 560.0 5.232 5.232 0.574 0.000 -0.000 0.000 3/24336 570.0 5.138 5.138 0.564 0.000 -0.000 0.000 3/24336 580.0 5.047 5.047 0.554 0.000 -0.000 0.000 3/24336 590.0 4.960 4.960 0.544 0.000 -0.000 0.000 3/24336 600.0 4.876 4.876 0.535 0.000 -0.000 0.000 3/24336 610.0 4.794 4.794 0.526 0.000 -0.000 0.000 3/24336 620.0 4.715 4.715 0.518 0.000 -0.000 0.000 3/24336 630.0 4.639 4.639 0.510 0.000 -0.000 0.000 3/24336 640.0 4.565 4.565 0.501 0.000 -0.000 0.000 3/24336 650.0 4.494 4.494 0.494 0.000 -0.000 0.000 3/24336 660.0 4.424 4.424 0.486 0.000 -0.000 0.000 3/24336 670.0 4.357 4.357 0.479 0.000 -0.000 0.000 3/24336 680.0 4.292 4.292 0.472 0.000 -0.000 0.000 3/24336 690.0 4.229 4.229 0.465 0.000 -0.000 0.000 3/24336 700.0 4.168 4.168 0.458 0.000 -0.000 0.000 3/24336 710.0 4.108 4.108 0.452 0.000 -0.000 0.000 3/24336 720.0 4.050 4.050 0.445 0.000 -0.000 0.000 3/24336 730.0 3.994 3.994 0.439 0.000 -0.000 0.000 3/24336 740.0 3.939 3.939 0.433 0.000 -0.000 0.000 3/24336 750.0 3.886 3.886 0.428 0.000 -0.000 0.000 3/24336 760.0 3.835 3.835 0.422 0.000 -0.000 0.000 3/24336 770.0 3.784 3.784 0.416 0.000 -0.000 0.000 3/24336 780.0 3.735 3.735 0.411 0.000 -0.000 0.000 3/24336 790.0 3.687 3.687 0.406 0.000 -0.000 0.000 3/24336 800.0 3.641 3.641 0.401 0.000 -0.000 0.000 3/24336 810.0 3.595 3.595 0.396 0.000 -0.000 0.000 3/24336 820.0 3.551 3.551 0.391 0.000 -0.000 0.000 3/24336 830.0 3.508 3.508 0.386 0.000 -0.000 0.000 3/24336 840.0 3.466 3.466 0.382 0.000 -0.000 0.000 3/24336 850.0 3.424 3.424 0.377 0.000 -0.000 0.000 3/24336 860.0 3.384 3.384 0.373 0.000 -0.000 0.000 3/24336 870.0 3.345 3.345 0.368 0.000 -0.000 0.000 3/24336 880.0 3.307 3.307 0.364 0.000 -0.000 0.000 3/24336 890.0 3.269 3.269 0.360 0.000 -0.000 0.000 3/24336 900.0 3.233 3.233 0.356 0.000 -0.000 0.000 3/24336 910.0 3.197 3.197 0.352 0.000 -0.000 0.000 3/24336 920.0 3.162 3.162 0.348 0.000 -0.000 0.000 3/24336 930.0 3.128 3.128 0.345 0.000 -0.000 0.000 3/24336 940.0 3.094 3.094 0.341 0.000 -0.000 0.000 3/24336 950.0 3.061 3.061 0.337 0.000 -0.000 0.000 3/24336 960.0 3.029 3.029 0.334 0.000 -0.000 0.000 3/24336 970.0 2.998 2.998 0.330 0.000 -0.000 0.000 3/24336 980.0 2.967 2.967 0.327 0.000 -0.000 0.000 3/24336 990.0 2.937 2.937 0.324 0.000 -0.000 0.000 3/24336 1000.0 2.907 2.907 0.320 0.000 -0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:46:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|