----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:17:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.832082269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.832082269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.542962290000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 *5 Se 0.50000000000000 0.00000000000000 0.68393893016143 78.960 6 Se 0.00000000000000 0.50000000000000 0.31606106983857 78.960 *7 Dy 0.00000000000000 0.50000000000000 0.86876065748332 162.500 8 Dy 0.50000000000000 0.00000000000000 0.13123934251668 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.832082269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.832082269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.542962290000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 3 4 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 4 *5 Se 0.50000000000000 0.00000000000000 0.68393893016143 78.960 > 5 6 Se 0.00000000000000 0.50000000000000 0.31606106983857 78.960 > 6 *7 Dy 0.00000000000000 0.50000000000000 0.86876065748332 162.500 > 7 8 Dy 0.50000000000000 0.00000000000000 0.13123934251668 162.500 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.496246809999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.496246809999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.085924580000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 3 38 Cu 0.33333333333333 0.00000000000000 0.25000000000000 63.546 > 3 39 Cu 0.66666666666667 0.00000000000000 0.25000000000000 63.546 > 3 40 Cu 0.00000000000000 0.33333333333333 0.25000000000000 63.546 > 3 41 Cu 0.33333333333333 0.33333333333333 0.25000000000000 63.546 > 3 42 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 3 43 Cu 0.00000000000000 0.66666666666667 0.25000000000000 63.546 > 3 44 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 3 45 Cu 0.66666666666667 0.66666666666667 0.25000000000000 63.546 > 3 46 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 3 47 Cu 0.33333333333333 0.00000000000000 0.75000000000000 63.546 > 3 48 Cu 0.66666666666667 0.00000000000000 0.75000000000000 63.546 > 3 49 Cu 0.00000000000000 0.33333333333333 0.75000000000000 63.546 > 3 50 Cu 0.33333333333333 0.33333333333333 0.75000000000000 63.546 > 3 51 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 3 52 Cu 0.00000000000000 0.66666666666667 0.75000000000000 63.546 > 3 53 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 3 54 Cu 0.66666666666667 0.66666666666667 0.75000000000000 63.546 > 3 55 Cu 0.16666666666667 0.16666666666667 0.25000000000000 63.546 > 4 56 Cu 0.50000000000000 0.16666666666667 0.25000000000000 63.546 > 4 57 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 4 58 Cu 0.16666666666667 0.50000000000000 0.25000000000000 63.546 > 4 59 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 4 60 Cu 0.83333333333333 0.50000000000000 0.25000000000000 63.546 > 4 61 Cu 0.16666666666667 0.83333333333333 0.25000000000000 63.546 > 4 62 Cu 0.50000000000000 0.83333333333333 0.25000000000000 63.546 > 4 63 Cu 0.83333333333333 0.83333333333333 0.25000000000000 63.546 > 4 64 Cu 0.16666666666667 0.16666666666667 0.75000000000000 63.546 > 4 65 Cu 0.50000000000000 0.16666666666667 0.75000000000000 63.546 > 4 66 Cu 0.83333333333333 0.16666666666667 0.75000000000000 63.546 > 4 67 Cu 0.16666666666667 0.50000000000000 0.75000000000000 63.546 > 4 68 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 4 69 Cu 0.83333333333333 0.50000000000000 0.75000000000000 63.546 > 4 70 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 4 71 Cu 0.50000000000000 0.83333333333333 0.75000000000000 63.546 > 4 72 Cu 0.83333333333333 0.83333333333333 0.75000000000000 63.546 > 4 *73 Se 0.16666666666667 0.00000000000000 0.34196946508071 78.960 > 5 74 Se 0.50000000000000 0.00000000000000 0.34196946508071 78.960 > 5 75 Se 0.83333333333333 0.00000000000000 0.34196946508071 78.960 > 5 76 Se 0.16666666666667 0.33333333333333 0.34196946508071 78.960 > 5 77 Se 0.50000000000000 0.33333333333333 0.34196946508071 78.960 > 5 78 Se 0.83333333333333 0.33333333333333 0.34196946508071 78.960 > 5 79 Se 0.16666666666667 0.66666666666667 0.34196946508071 78.960 > 5 80 Se 0.50000000000000 0.66666666666667 0.34196946508071 78.960 > 5 81 Se 0.83333333333333 0.66666666666667 0.34196946508071 78.960 > 5 82 Se 0.16666666666667 0.00000000000000 0.84196946508071 78.960 > 5 83 Se 0.50000000000000 0.00000000000000 0.84196946508071 78.960 > 5 84 Se 0.83333333333333 0.00000000000000 0.84196946508071 78.960 > 5 85 Se 0.16666666666667 0.33333333333333 0.84196946508071 78.960 > 5 86 Se 0.50000000000000 0.33333333333333 0.84196946508071 78.960 > 5 87 Se 0.83333333333333 0.33333333333333 0.84196946508071 78.960 > 5 88 Se 0.16666666666667 0.66666666666667 0.84196946508071 78.960 > 5 89 Se 0.50000000000000 0.66666666666667 0.84196946508071 78.960 > 5 90 Se 0.83333333333333 0.66666666666667 0.84196946508071 78.960 > 5 91 Se 0.00000000000000 0.16666666666667 0.15803053491929 78.960 > 6 92 Se 0.33333333333333 0.16666666666667 0.15803053491929 78.960 > 6 93 Se 0.66666666666667 0.16666666666667 0.15803053491929 78.960 > 6 94 Se 0.00000000000000 0.50000000000000 0.15803053491929 78.960 > 6 95 Se 0.33333333333333 0.50000000000000 0.15803053491929 78.960 > 6 96 Se 0.66666666666667 0.50000000000000 0.15803053491929 78.960 > 6 97 Se 0.00000000000000 0.83333333333333 0.15803053491929 78.960 > 6 98 Se 0.33333333333333 0.83333333333333 0.15803053491929 78.960 > 6 99 Se 0.66666666666667 0.83333333333333 0.15803053491929 78.960 > 6 100 Se 0.00000000000000 0.16666666666667 0.65803053491929 78.960 > 6 101 Se 0.33333333333333 0.16666666666667 0.65803053491929 78.960 > 6 102 Se 0.66666666666667 0.16666666666667 0.65803053491929 78.960 > 6 103 Se 0.00000000000000 0.50000000000000 0.65803053491929 78.960 > 6 104 Se 0.33333333333333 0.50000000000000 0.65803053491929 78.960 > 6 105 Se 0.66666666666667 0.50000000000000 0.65803053491929 78.960 > 6 106 Se 0.00000000000000 0.83333333333333 0.65803053491929 78.960 > 6 107 Se 0.33333333333333 0.83333333333333 0.65803053491929 78.960 > 6 108 Se 0.66666666666667 0.83333333333333 0.65803053491929 78.960 > 6 *109 Dy 0.00000000000000 0.16666666666667 0.43438032874166 162.500 > 7 110 Dy 0.33333333333333 0.16666666666667 0.43438032874166 162.500 > 7 111 Dy 0.66666666666667 0.16666666666667 0.43438032874166 162.500 > 7 112 Dy 0.00000000000000 0.50000000000000 0.43438032874166 162.500 > 7 113 Dy 0.33333333333333 0.50000000000000 0.43438032874166 162.500 > 7 114 Dy 0.66666666666667 0.50000000000000 0.43438032874166 162.500 > 7 115 Dy 0.00000000000000 0.83333333333333 0.43438032874166 162.500 > 7 116 Dy 0.33333333333333 0.83333333333333 0.43438032874166 162.500 > 7 117 Dy 0.66666666666667 0.83333333333333 0.43438032874166 162.500 > 7 118 Dy 0.00000000000000 0.16666666666667 0.93438032874166 162.500 > 7 119 Dy 0.33333333333333 0.16666666666667 0.93438032874166 162.500 > 7 120 Dy 0.66666666666667 0.16666666666667 0.93438032874166 162.500 > 7 121 Dy 0.00000000000000 0.50000000000000 0.93438032874166 162.500 > 7 122 Dy 0.33333333333333 0.50000000000000 0.93438032874166 162.500 > 7 123 Dy 0.66666666666667 0.50000000000000 0.93438032874166 162.500 > 7 124 Dy 0.00000000000000 0.83333333333333 0.93438032874166 162.500 > 7 125 Dy 0.33333333333333 0.83333333333333 0.93438032874166 162.500 > 7 126 Dy 0.66666666666667 0.83333333333333 0.93438032874166 162.500 > 7 127 Dy 0.16666666666667 0.00000000000000 0.06561967125834 162.500 > 8 128 Dy 0.50000000000000 0.00000000000000 0.06561967125834 162.500 > 8 129 Dy 0.83333333333333 0.00000000000000 0.06561967125834 162.500 > 8 130 Dy 0.16666666666667 0.33333333333333 0.06561967125834 162.500 > 8 131 Dy 0.50000000000000 0.33333333333333 0.06561967125834 162.500 > 8 132 Dy 0.83333333333333 0.33333333333333 0.06561967125834 162.500 > 8 133 Dy 0.16666666666667 0.66666666666667 0.06561967125834 162.500 > 8 134 Dy 0.50000000000000 0.66666666666667 0.06561967125834 162.500 > 8 135 Dy 0.83333333333333 0.66666666666667 0.06561967125834 162.500 > 8 136 Dy 0.16666666666667 0.00000000000000 0.56561967125834 162.500 > 8 137 Dy 0.50000000000000 0.00000000000000 0.56561967125834 162.500 > 8 138 Dy 0.83333333333333 0.00000000000000 0.56561967125834 162.500 > 8 139 Dy 0.16666666666667 0.33333333333333 0.56561967125834 162.500 > 8 140 Dy 0.50000000000000 0.33333333333333 0.56561967125834 162.500 > 8 141 Dy 0.83333333333333 0.33333333333333 0.56561967125834 162.500 > 8 142 Dy 0.16666666666667 0.66666666666667 0.56561967125834 162.500 > 8 143 Dy 0.50000000000000 0.66666666666667 0.56561967125834 162.500 > 8 144 Dy 0.83333333333333 0.66666666666667 0.56561967125834 162.500 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8948547 0.0000000 0.0000000 0.0000000 9.8948547 0.0000000 0.0000000 0.0000000 7.3687005 -------------------------- Born effective charges -------------------------- 1 O -3.0036730 0.0000000 0.0000000 0.0000000 -3.0036730 0.0000000 0.0000000 0.0000000 -3.5160157 2 O -3.0036730 0.0000000 0.0000000 0.0000000 -3.0036730 0.0000000 0.0000000 0.0000000 -3.5160157 3 Cu 1.1888531 0.0000000 0.0000000 0.0000000 1.1888531 0.0000000 0.0000000 0.0000000 0.5758964 4 Cu 1.1888531 0.0000000 0.0000000 0.0000000 1.1888531 0.0000000 0.0000000 0.0000000 0.5758964 5 Se -2.7780238 0.0000000 0.0000000 0.0000000 -2.7780238 0.0000000 0.0000000 0.0000000 -1.6292068 6 Se -2.7780238 0.0000000 0.0000000 0.0000000 -2.7780238 0.0000000 0.0000000 0.0000000 -1.6292068 7 Dy 4.5928438 0.0000000 0.0000000 0.0000000 4.5928438 0.0000000 0.0000000 0.0000000 4.5693261 8 Dy 4.5928438 0.0000000 0.0000000 0.0000000 4.5928438 0.0000000 0.0000000 0.0000000 4.5693261 ---------------------------------------------------------------------------- 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: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.357 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.364 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:17:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.832082269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.832082269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.542962290000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 5 Se 0.50000000000000 0.00000000000000 0.68393893016143 78.960 6 Se 0.00000000000000 0.50000000000000 0.31606106983857 78.960 7 Dy 0.00000000000000 0.50000000000000 0.86876065748332 162.500 8 Dy 0.50000000000000 0.00000000000000 0.13123934251668 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.496246809999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.496246809999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.085924580000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 37 38 Cu 0.33333333333333 0.00000000000000 0.25000000000000 63.546 > 37 39 Cu 0.66666666666667 0.00000000000000 0.25000000000000 63.546 > 37 40 Cu 0.00000000000000 0.33333333333333 0.25000000000000 63.546 > 37 41 Cu 0.33333333333333 0.33333333333333 0.25000000000000 63.546 > 37 42 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 37 43 Cu 0.00000000000000 0.66666666666667 0.25000000000000 63.546 > 37 44 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 37 45 Cu 0.66666666666667 0.66666666666667 0.25000000000000 63.546 > 37 46 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 37 47 Cu 0.33333333333333 0.00000000000000 0.75000000000000 63.546 > 37 48 Cu 0.66666666666667 0.00000000000000 0.75000000000000 63.546 > 37 49 Cu 0.00000000000000 0.33333333333333 0.75000000000000 63.546 > 37 50 Cu 0.33333333333333 0.33333333333333 0.75000000000000 63.546 > 37 51 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 37 52 Cu 0.00000000000000 0.66666666666667 0.75000000000000 63.546 > 37 53 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 37 54 Cu 0.66666666666667 0.66666666666667 0.75000000000000 63.546 > 37 55 Cu 0.16666666666667 0.16666666666667 0.25000000000000 63.546 > 55 56 Cu 0.50000000000000 0.16666666666667 0.25000000000000 63.546 > 55 57 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 55 58 Cu 0.16666666666667 0.50000000000000 0.25000000000000 63.546 > 55 59 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 55 60 Cu 0.83333333333333 0.50000000000000 0.25000000000000 63.546 > 55 61 Cu 0.16666666666667 0.83333333333333 0.25000000000000 63.546 > 55 62 Cu 0.50000000000000 0.83333333333333 0.25000000000000 63.546 > 55 63 Cu 0.83333333333333 0.83333333333333 0.25000000000000 63.546 > 55 64 Cu 0.16666666666667 0.16666666666667 0.75000000000000 63.546 > 55 65 Cu 0.50000000000000 0.16666666666667 0.75000000000000 63.546 > 55 66 Cu 0.83333333333333 0.16666666666667 0.75000000000000 63.546 > 55 67 Cu 0.16666666666667 0.50000000000000 0.75000000000000 63.546 > 55 68 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 55 69 Cu 0.83333333333333 0.50000000000000 0.75000000000000 63.546 > 55 70 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 55 71 Cu 0.50000000000000 0.83333333333333 0.75000000000000 63.546 > 55 72 Cu 0.83333333333333 0.83333333333333 0.75000000000000 63.546 > 55 73 Se 0.16666666666667 0.00000000000000 0.34196946508071 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.34196946508071 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.34196946508071 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.34196946508071 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.34196946508071 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.34196946508071 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.34196946508071 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.34196946508071 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.34196946508071 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.84196946508071 78.960 > 73 83 Se 0.50000000000000 0.00000000000000 0.84196946508071 78.960 > 73 84 Se 0.83333333333333 0.00000000000000 0.84196946508071 78.960 > 73 85 Se 0.16666666666667 0.33333333333333 0.84196946508071 78.960 > 73 86 Se 0.50000000000000 0.33333333333333 0.84196946508071 78.960 > 73 87 Se 0.83333333333333 0.33333333333333 0.84196946508071 78.960 > 73 88 Se 0.16666666666667 0.66666666666667 0.84196946508071 78.960 > 73 89 Se 0.50000000000000 0.66666666666667 0.84196946508071 78.960 > 73 90 Se 0.83333333333333 0.66666666666667 0.84196946508071 78.960 > 73 91 Se 0.00000000000000 0.16666666666667 0.15803053491929 78.960 > 91 92 Se 0.33333333333333 0.16666666666667 0.15803053491929 78.960 > 91 93 Se 0.66666666666667 0.16666666666667 0.15803053491929 78.960 > 91 94 Se 0.00000000000000 0.50000000000000 0.15803053491929 78.960 > 91 95 Se 0.33333333333333 0.50000000000000 0.15803053491929 78.960 > 91 96 Se 0.66666666666667 0.50000000000000 0.15803053491929 78.960 > 91 97 Se 0.00000000000000 0.83333333333333 0.15803053491929 78.960 > 91 98 Se 0.33333333333333 0.83333333333333 0.15803053491929 78.960 > 91 99 Se 0.66666666666667 0.83333333333333 0.15803053491929 78.960 > 91 100 Se 0.00000000000000 0.16666666666667 0.65803053491929 78.960 > 91 101 Se 0.33333333333333 0.16666666666667 0.65803053491929 78.960 > 91 102 Se 0.66666666666667 0.16666666666667 0.65803053491929 78.960 > 91 103 Se 0.00000000000000 0.50000000000000 0.65803053491929 78.960 > 91 104 Se 0.33333333333333 0.50000000000000 0.65803053491929 78.960 > 91 105 Se 0.66666666666667 0.50000000000000 0.65803053491929 78.960 > 91 106 Se 0.00000000000000 0.83333333333333 0.65803053491929 78.960 > 91 107 Se 0.33333333333333 0.83333333333333 0.65803053491929 78.960 > 91 108 Se 0.66666666666667 0.83333333333333 0.65803053491929 78.960 > 91 109 Dy 0.00000000000000 0.16666666666667 0.43438032874166 162.500 > 109 110 Dy 0.33333333333333 0.16666666666667 0.43438032874166 162.500 > 109 111 Dy 0.66666666666667 0.16666666666667 0.43438032874166 162.500 > 109 112 Dy 0.00000000000000 0.50000000000000 0.43438032874166 162.500 > 109 113 Dy 0.33333333333333 0.50000000000000 0.43438032874166 162.500 > 109 114 Dy 0.66666666666667 0.50000000000000 0.43438032874166 162.500 > 109 115 Dy 0.00000000000000 0.83333333333333 0.43438032874166 162.500 > 109 116 Dy 0.33333333333333 0.83333333333333 0.43438032874166 162.500 > 109 117 Dy 0.66666666666667 0.83333333333333 0.43438032874166 162.500 > 109 118 Dy 0.00000000000000 0.16666666666667 0.93438032874166 162.500 > 109 119 Dy 0.33333333333333 0.16666666666667 0.93438032874166 162.500 > 109 120 Dy 0.66666666666667 0.16666666666667 0.93438032874166 162.500 > 109 121 Dy 0.00000000000000 0.50000000000000 0.93438032874166 162.500 > 109 122 Dy 0.33333333333333 0.50000000000000 0.93438032874166 162.500 > 109 123 Dy 0.66666666666667 0.50000000000000 0.93438032874166 162.500 > 109 124 Dy 0.00000000000000 0.83333333333333 0.93438032874166 162.500 > 109 125 Dy 0.33333333333333 0.83333333333333 0.93438032874166 162.500 > 109 126 Dy 0.66666666666667 0.83333333333333 0.93438032874166 162.500 > 109 127 Dy 0.16666666666667 0.00000000000000 0.06561967125834 162.500 > 127 128 Dy 0.50000000000000 0.00000000000000 0.06561967125834 162.500 > 127 129 Dy 0.83333333333333 0.00000000000000 0.06561967125834 162.500 > 127 130 Dy 0.16666666666667 0.33333333333333 0.06561967125834 162.500 > 127 131 Dy 0.50000000000000 0.33333333333333 0.06561967125834 162.500 > 127 132 Dy 0.83333333333333 0.33333333333333 0.06561967125834 162.500 > 127 133 Dy 0.16666666666667 0.66666666666667 0.06561967125834 162.500 > 127 134 Dy 0.50000000000000 0.66666666666667 0.06561967125834 162.500 > 127 135 Dy 0.83333333333333 0.66666666666667 0.06561967125834 162.500 > 127 136 Dy 0.16666666666667 0.00000000000000 0.56561967125834 162.500 > 127 137 Dy 0.50000000000000 0.00000000000000 0.56561967125834 162.500 > 127 138 Dy 0.83333333333333 0.00000000000000 0.56561967125834 162.500 > 127 139 Dy 0.16666666666667 0.33333333333333 0.56561967125834 162.500 > 127 140 Dy 0.50000000000000 0.33333333333333 0.56561967125834 162.500 > 127 141 Dy 0.83333333333333 0.33333333333333 0.56561967125834 162.500 > 127 142 Dy 0.16666666666667 0.66666666666667 0.56561967125834 162.500 > 127 143 Dy 0.50000000000000 0.66666666666667 0.56561967125834 162.500 > 127 144 Dy 0.83333333333333 0.66666666666667 0.56561967125834 162.500 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8948547 0.0000000 0.0000000 0.0000000 9.8948547 0.0000000 0.0000000 0.0000000 7.3687005 -------------------------- Born effective charges -------------------------- 1 O -3.0036730 0.0000000 0.0000000 0.0000000 -3.0036730 0.0000000 0.0000000 0.0000000 -3.5160157 2 O -3.0036730 0.0000000 0.0000000 0.0000000 -3.0036730 0.0000000 0.0000000 0.0000000 -3.5160157 3 Cu 1.1888531 0.0000000 0.0000000 0.0000000 1.1888531 0.0000000 0.0000000 0.0000000 0.5758964 4 Cu 1.1888531 0.0000000 0.0000000 0.0000000 1.1888531 0.0000000 0.0000000 0.0000000 0.5758964 5 Se -2.7780238 0.0000000 0.0000000 0.0000000 -2.7780238 0.0000000 0.0000000 0.0000000 -1.6292068 6 Se -2.7780238 0.0000000 0.0000000 0.0000000 -2.7780238 0.0000000 0.0000000 0.0000000 -1.6292068 7 Dy 4.5928438 0.0000000 0.0000000 0.0000000 4.5928438 0.0000000 0.0000000 0.0000000 4.5693261 8 Dy 4.5928438 0.0000000 0.0000000 0.0000000 4.5928438 0.0000000 0.0000000 0.0000000 4.5693261 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 2026-01-07 23:17:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:33]------------------------- 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.832082269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.832082269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.542962290000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 5 Se 0.50000000000000 0.00000000000000 0.68393893016143 78.960 6 Se 0.00000000000000 0.50000000000000 0.31606106983857 78.960 7 Dy 0.00000000000000 0.50000000000000 0.86876065748332 162.500 8 Dy 0.50000000000000 0.00000000000000 0.13123934251668 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.496246809999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.496246809999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.085924580000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 37 38 Cu 0.33333333333333 0.00000000000000 0.25000000000000 63.546 > 37 39 Cu 0.66666666666667 0.00000000000000 0.25000000000000 63.546 > 37 40 Cu 0.00000000000000 0.33333333333333 0.25000000000000 63.546 > 37 41 Cu 0.33333333333333 0.33333333333333 0.25000000000000 63.546 > 37 42 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 37 43 Cu 0.00000000000000 0.66666666666667 0.25000000000000 63.546 > 37 44 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 37 45 Cu 0.66666666666667 0.66666666666667 0.25000000000000 63.546 > 37 46 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 37 47 Cu 0.33333333333333 0.00000000000000 0.75000000000000 63.546 > 37 48 Cu 0.66666666666667 0.00000000000000 0.75000000000000 63.546 > 37 49 Cu 0.00000000000000 0.33333333333333 0.75000000000000 63.546 > 37 50 Cu 0.33333333333333 0.33333333333333 0.75000000000000 63.546 > 37 51 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 37 52 Cu 0.00000000000000 0.66666666666667 0.75000000000000 63.546 > 37 53 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 37 54 Cu 0.66666666666667 0.66666666666667 0.75000000000000 63.546 > 37 55 Cu 0.16666666666667 0.16666666666667 0.25000000000000 63.546 > 55 56 Cu 0.50000000000000 0.16666666666667 0.25000000000000 63.546 > 55 57 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 55 58 Cu 0.16666666666667 0.50000000000000 0.25000000000000 63.546 > 55 59 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 55 60 Cu 0.83333333333333 0.50000000000000 0.25000000000000 63.546 > 55 61 Cu 0.16666666666667 0.83333333333333 0.25000000000000 63.546 > 55 62 Cu 0.50000000000000 0.83333333333333 0.25000000000000 63.546 > 55 63 Cu 0.83333333333333 0.83333333333333 0.25000000000000 63.546 > 55 64 Cu 0.16666666666667 0.16666666666667 0.75000000000000 63.546 > 55 65 Cu 0.50000000000000 0.16666666666667 0.75000000000000 63.546 > 55 66 Cu 0.83333333333333 0.16666666666667 0.75000000000000 63.546 > 55 67 Cu 0.16666666666667 0.50000000000000 0.75000000000000 63.546 > 55 68 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 55 69 Cu 0.83333333333333 0.50000000000000 0.75000000000000 63.546 > 55 70 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 55 71 Cu 0.50000000000000 0.83333333333333 0.75000000000000 63.546 > 55 72 Cu 0.83333333333333 0.83333333333333 0.75000000000000 63.546 > 55 73 Se 0.16666666666667 0.00000000000000 0.34196946508071 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.34196946508071 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.34196946508071 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.34196946508071 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.34196946508071 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.34196946508071 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.34196946508071 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.34196946508071 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.34196946508071 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.84196946508071 78.960 > 73 83 Se 0.50000000000000 0.00000000000000 0.84196946508071 78.960 > 73 84 Se 0.83333333333333 0.00000000000000 0.84196946508071 78.960 > 73 85 Se 0.16666666666667 0.33333333333333 0.84196946508071 78.960 > 73 86 Se 0.50000000000000 0.33333333333333 0.84196946508071 78.960 > 73 87 Se 0.83333333333333 0.33333333333333 0.84196946508071 78.960 > 73 88 Se 0.16666666666667 0.66666666666667 0.84196946508071 78.960 > 73 89 Se 0.50000000000000 0.66666666666667 0.84196946508071 78.960 > 73 90 Se 0.83333333333333 0.66666666666667 0.84196946508071 78.960 > 73 91 Se 0.00000000000000 0.16666666666667 0.15803053491929 78.960 > 91 92 Se 0.33333333333333 0.16666666666667 0.15803053491929 78.960 > 91 93 Se 0.66666666666667 0.16666666666667 0.15803053491929 78.960 > 91 94 Se 0.00000000000000 0.50000000000000 0.15803053491929 78.960 > 91 95 Se 0.33333333333333 0.50000000000000 0.15803053491929 78.960 > 91 96 Se 0.66666666666667 0.50000000000000 0.15803053491929 78.960 > 91 97 Se 0.00000000000000 0.83333333333333 0.15803053491929 78.960 > 91 98 Se 0.33333333333333 0.83333333333333 0.15803053491929 78.960 > 91 99 Se 0.66666666666667 0.83333333333333 0.15803053491929 78.960 > 91 100 Se 0.00000000000000 0.16666666666667 0.65803053491929 78.960 > 91 101 Se 0.33333333333333 0.16666666666667 0.65803053491929 78.960 > 91 102 Se 0.66666666666667 0.16666666666667 0.65803053491929 78.960 > 91 103 Se 0.00000000000000 0.50000000000000 0.65803053491929 78.960 > 91 104 Se 0.33333333333333 0.50000000000000 0.65803053491929 78.960 > 91 105 Se 0.66666666666667 0.50000000000000 0.65803053491929 78.960 > 91 106 Se 0.00000000000000 0.83333333333333 0.65803053491929 78.960 > 91 107 Se 0.33333333333333 0.83333333333333 0.65803053491929 78.960 > 91 108 Se 0.66666666666667 0.83333333333333 0.65803053491929 78.960 > 91 109 Dy 0.00000000000000 0.16666666666667 0.43438032874166 162.500 > 109 110 Dy 0.33333333333333 0.16666666666667 0.43438032874166 162.500 > 109 111 Dy 0.66666666666667 0.16666666666667 0.43438032874166 162.500 > 109 112 Dy 0.00000000000000 0.50000000000000 0.43438032874166 162.500 > 109 113 Dy 0.33333333333333 0.50000000000000 0.43438032874166 162.500 > 109 114 Dy 0.66666666666667 0.50000000000000 0.43438032874166 162.500 > 109 115 Dy 0.00000000000000 0.83333333333333 0.43438032874166 162.500 > 109 116 Dy 0.33333333333333 0.83333333333333 0.43438032874166 162.500 > 109 117 Dy 0.66666666666667 0.83333333333333 0.43438032874166 162.500 > 109 118 Dy 0.00000000000000 0.16666666666667 0.93438032874166 162.500 > 109 119 Dy 0.33333333333333 0.16666666666667 0.93438032874166 162.500 > 109 120 Dy 0.66666666666667 0.16666666666667 0.93438032874166 162.500 > 109 121 Dy 0.00000000000000 0.50000000000000 0.93438032874166 162.500 > 109 122 Dy 0.33333333333333 0.50000000000000 0.93438032874166 162.500 > 109 123 Dy 0.66666666666667 0.50000000000000 0.93438032874166 162.500 > 109 124 Dy 0.00000000000000 0.83333333333333 0.93438032874166 162.500 > 109 125 Dy 0.33333333333333 0.83333333333333 0.93438032874166 162.500 > 109 126 Dy 0.66666666666667 0.83333333333333 0.93438032874166 162.500 > 109 127 Dy 0.16666666666667 0.00000000000000 0.06561967125834 162.500 > 127 128 Dy 0.50000000000000 0.00000000000000 0.06561967125834 162.500 > 127 129 Dy 0.83333333333333 0.00000000000000 0.06561967125834 162.500 > 127 130 Dy 0.16666666666667 0.33333333333333 0.06561967125834 162.500 > 127 131 Dy 0.50000000000000 0.33333333333333 0.06561967125834 162.500 > 127 132 Dy 0.83333333333333 0.33333333333333 0.06561967125834 162.500 > 127 133 Dy 0.16666666666667 0.66666666666667 0.06561967125834 162.500 > 127 134 Dy 0.50000000000000 0.66666666666667 0.06561967125834 162.500 > 127 135 Dy 0.83333333333333 0.66666666666667 0.06561967125834 162.500 > 127 136 Dy 0.16666666666667 0.00000000000000 0.56561967125834 162.500 > 127 137 Dy 0.50000000000000 0.00000000000000 0.56561967125834 162.500 > 127 138 Dy 0.83333333333333 0.00000000000000 0.56561967125834 162.500 > 127 139 Dy 0.16666666666667 0.33333333333333 0.56561967125834 162.500 > 127 140 Dy 0.50000000000000 0.33333333333333 0.56561967125834 162.500 > 127 141 Dy 0.83333333333333 0.33333333333333 0.56561967125834 162.500 > 127 142 Dy 0.16666666666667 0.66666666666667 0.56561967125834 162.500 > 127 143 Dy 0.50000000000000 0.66666666666667 0.56561967125834 162.500 > 127 144 Dy 0.83333333333333 0.66666666666667 0.56561967125834 162.500 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.8948547 0.0000000 0.0000000 0.0000000 9.8948547 0.0000000 0.0000000 0.0000000 7.3687005 -------------------------- Born effective charges -------------------------- 1 O -3.0036730 0.0000000 0.0000000 0.0000000 -3.0036730 0.0000000 0.0000000 0.0000000 -3.5160157 2 O -3.0036730 0.0000000 0.0000000 0.0000000 -3.0036730 0.0000000 0.0000000 0.0000000 -3.5160157 3 Cu 1.1888531 0.0000000 0.0000000 0.0000000 1.1888531 0.0000000 0.0000000 0.0000000 0.5758964 4 Cu 1.1888531 0.0000000 0.0000000 0.0000000 1.1888531 0.0000000 0.0000000 0.0000000 0.5758964 5 Se -2.7780238 0.0000000 0.0000000 0.0000000 -2.7780238 0.0000000 0.0000000 0.0000000 -1.6292068 6 Se -2.7780238 0.0000000 0.0000000 0.0000000 -2.7780238 0.0000000 0.0000000 0.0000000 -1.6292068 7 Dy 4.5928438 0.0000000 0.0000000 0.0000000 4.5928438 0.0000000 0.0000000 0.0000000 4.5693261 8 Dy 4.5928438 0.0000000 0.0000000 0.0000000 4.5928438 0.0000000 0.0000000 0.0000000 4.5693261 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 307, Lambda: 0.26 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 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 1.768 ( -0.000 0.000 0.000) 0.000 1.768 ( -0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 -0.000) 0.000 3.627 ( -0.000 0.000 -0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.651 ( -0.000 0.000 -0.000) 0.000 5.066 ( -0.000 0.000 -0.000) 0.000 5.066 ( -0.000 0.000 -0.000) 0.000 5.068 ( -0.000 0.000 0.000) 0.000 5.226 ( -0.000 0.000 0.000) 0.000 5.805 ( 0.000 -0.000 0.000) 0.000 11.228 ( 0.000 0.000 0.000) 0.000 11.254 ( 0.000 0.000 0.000) 0.000 11.254 ( 0.000 0.000 0.000) 0.000 14.248 ( -0.000 0.000 0.000) 0.000 16.000 ( 0.000 -0.000 0.000) 0.000 16.000 ( 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 20.716 0.000 0.000) 20.716 0.492 ( 23.243 0.000 0.000) 23.243 0.938 ( 44.602 0.000 0.000) 44.602 1.821 ( 5.357 0.000 0.000) 5.357 1.864 ( 5.009 0.000 0.000) 5.009 2.391 ( -7.515 0.000 0.000) 7.515 2.493 ( -0.975 0.000 0.000) 0.975 2.803 ( 8.798 0.000 0.000) 8.798 3.101 ( -3.548 0.000 0.000) 3.548 3.635 ( -1.587 0.000 0.000) 1.587 3.650 ( 2.243 0.000 0.000) 2.243 3.777 ( 11.894 0.000 0.000) 11.894 4.638 ( 3.995 0.000 0.000) 3.995 5.020 ( -0.852 0.000 0.000) 0.852 5.045 ( -2.062 0.000 0.000) 2.062 5.162 ( 5.662 0.000 0.000) 5.662 5.234 ( 0.677 0.000 0.000) 0.677 5.755 ( -4.579 0.000 0.000) 4.579 11.203 ( -2.291 0.000 0.000) 2.291 11.347 ( 9.156 0.000 0.000) 9.156 13.438 ( 14.517 0.000 0.000) 14.517 14.083 ( -15.395 0.000 0.000) 15.395 15.948 ( -5.145 0.000 0.000) 5.145 16.045 ( 3.901 0.000 0.000) 3.901 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 22.226 0.000 0.000) 22.226 0.913 ( 18.474 0.000 0.000) 18.474 1.690 ( 24.701 0.000 0.000) 24.701 1.983 ( 10.644 0.000 0.000) 10.644 2.074 ( 20.404 0.000 0.000) 20.404 2.244 ( -6.967 0.000 0.000) 6.967 2.462 ( -2.118 0.000 0.000) 2.118 2.968 ( 6.808 0.000 0.000) 6.808 3.011 ( -5.114 0.000 0.000) 5.114 3.589 ( -2.989 0.000 0.000) 2.989 3.716 ( 4.238 0.000 0.000) 4.238 4.091 ( 18.306 0.000 0.000) 18.306 4.733 ( 4.778 0.000 0.000) 4.778 4.984 ( -4.002 0.000 0.000) 4.002 5.039 ( 2.755 0.000 0.000) 2.755 5.251 ( 1.113 0.000 0.000) 1.113 5.290 ( 6.916 0.000 0.000) 6.916 5.656 ( -4.273 0.000 0.000) 4.273 11.151 ( -2.347 0.000 0.000) 2.347 11.615 ( 17.290 0.000 0.000) 17.290 13.691 ( -22.108 0.000 0.000) 22.108 13.825 ( 22.828 0.000 0.000) 22.828 15.794 ( -10.185 0.000 0.000) 10.185 16.125 ( 3.405 0.000 0.000) 3.405 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 13.725 0.000 0.000) 13.725 1.293 ( 23.078 0.000 0.000) 23.078 1.938 ( 6.106 0.000 0.000) 6.106 2.117 ( -5.529 0.000 0.000) 5.529 2.235 ( 13.945 0.000 0.000) 13.945 2.406 ( -3.519 0.000 0.000) 3.519 2.621 ( 26.199 0.000 0.000) 26.199 2.913 ( -3.792 0.000 0.000) 3.792 3.057 ( 1.867 0.000 0.000) 1.867 3.517 ( -4.120 0.000 0.000) 4.120 3.818 ( 5.850 0.000 0.000) 5.850 4.472 ( 18.771 0.000 0.000) 18.771 4.803 ( 2.094 0.000 0.000) 2.094 4.886 ( -5.709 0.000 0.000) 5.709 5.131 ( 6.437 0.000 0.000) 6.437 5.296 ( 4.010 0.000 0.000) 4.010 5.431 ( 6.913 0.000 0.000) 6.913 5.610 ( -0.222 0.000 0.000) 0.222 11.130 ( 0.800 0.000 0.000) 0.800 12.028 ( 23.567 0.000 0.000) 23.567 13.240 ( -22.108 0.000 0.000) 22.108 14.309 ( 24.430 0.000 0.000) 24.430 15.541 ( -15.008 0.000 0.000) 15.008 16.165 ( 0.256 0.000 0.000) 0.256 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 11.094 0.000 0.000) 11.094 1.746 ( 20.886 0.000 0.000) 20.886 2.017 ( 2.083 0.000 0.000) 2.083 2.035 ( -1.544 0.000 0.000) 1.544 2.319 ( -5.120 0.000 0.000) 5.120 2.520 ( 14.003 0.000 0.000) 14.003 2.806 ( -2.481 0.000 0.000) 2.481 3.048 ( -2.384 0.000 0.000) 2.384 3.058 ( 11.960 0.000 0.000) 11.960 3.425 ( -5.075 0.000 0.000) 5.075 3.948 ( 7.081 0.000 0.000) 7.081 4.757 ( -7.086 0.000 0.000) 7.086 4.809 ( 14.039 0.000 0.000) 14.039 4.847 ( 3.358 0.000 0.000) 3.358 5.293 ( 9.448 0.000 0.000) 9.448 5.410 ( 6.617 0.000 0.000) 6.617 5.556 ( 5.270 0.000 0.000) 5.270 5.635 ( 2.387 0.000 0.000) 2.387 11.200 ( 6.444 0.000 0.000) 6.444 12.545 ( 27.520 0.000 0.000) 27.520 12.816 ( -20.143 0.000 0.000) 20.143 14.780 ( 22.189 0.000 0.000) 22.189 15.194 ( -19.487 0.000 0.000) 19.487 16.129 ( -3.895 0.000 0.000) 3.895 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 9.902 0.000 0.000) 9.902 1.937 ( 0.461 0.000 0.000) 0.461 2.027 ( -0.947 0.000 0.000) 0.947 2.200 ( -6.713 0.000 0.000) 6.713 2.242 ( 19.579 0.000 0.000) 19.579 2.770 ( -0.756 0.000 0.000) 0.756 2.784 ( 12.092 0.000 0.000) 12.092 2.979 ( -4.037 0.000 0.000) 4.037 3.147 ( -2.619 0.000 0.000) 2.619 3.313 ( -6.136 0.000 0.000) 6.136 4.100 ( 7.972 0.000 0.000) 7.972 4.604 ( -8.049 0.000 0.000) 8.049 4.953 ( 6.584 0.000 0.000) 6.584 5.022 ( 7.233 0.000 0.000) 7.233 5.489 ( 9.050 0.000 0.000) 9.050 5.529 ( 4.727 0.000 0.000) 4.727 5.638 ( 3.002 0.000 0.000) 3.002 5.693 ( 3.047 0.000 0.000) 3.047 11.392 ( 12.520 0.000 0.000) 12.520 12.426 ( -19.008 0.000 0.000) 19.008 13.117 ( 29.118 0.000 0.000) 29.118 14.762 ( -23.445 0.000 0.000) 23.445 15.192 ( 18.731 0.000 0.000) 18.731 16.008 ( -8.122 0.000 0.000) 8.122 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 9.075 0.000 0.000) 9.075 1.951 ( 1.412 0.000 0.000) 1.412 1.991 ( -2.251 0.000 0.000) 2.251 2.052 ( -8.064 0.000 0.000) 8.064 2.613 ( 15.708 0.000 0.000) 15.708 2.768 ( -0.515 0.000 0.000) 0.515 2.910 ( -1.752 0.000 0.000) 1.752 3.002 ( 9.698 0.000 0.000) 9.698 3.003 ( -9.847 0.000 0.000) 9.847 3.175 ( -7.629 0.000 0.000) 7.629 4.266 ( 8.485 0.000 0.000) 8.485 4.437 ( -8.526 0.000 0.000) 8.526 5.072 ( 4.353 0.000 0.000) 4.353 5.105 ( 1.178 0.000 0.000) 1.178 5.596 ( 2.009 0.000 0.000) 2.009 5.605 ( 1.813 0.000 0.000) 1.813 5.698 ( 3.304 0.000 0.000) 3.304 5.733 ( 0.316 0.000 0.000) 0.316 11.691 ( 16.789 0.000 0.000) 16.789 12.049 ( -18.516 0.000 0.000) 18.516 13.700 ( 28.667 0.000 0.000) 28.667 14.258 ( -26.626 0.000 0.000) 26.626 15.533 ( 15.288 0.000 0.000) 15.288 15.806 ( -11.895 0.000 0.000) 11.895 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 14.761 14.761 0.000) 20.876 0.760 ( 17.609 17.609 0.000) 24.903 1.227 ( 25.978 25.978 0.000) 36.738 1.817 ( 2.473 2.473 0.000) 3.498 1.972 ( 8.544 8.544 0.000) 12.083 2.272 ( -7.419 -7.419 0.000) 10.492 2.579 ( 3.367 3.367 0.000) 4.762 2.839 ( 4.035 4.035 0.000) 5.706 2.894 ( -8.275 -8.275 0.000) 11.702 3.730 ( 3.454 3.454 0.000) 4.885 3.791 ( 6.822 6.822 0.000) 9.647 3.883 ( 9.123 9.123 0.000) 12.902 4.645 ( 2.061 2.061 0.000) 2.915 5.000 ( -0.730 -0.730 0.000) 1.032 5.052 ( -0.554 -0.554 0.000) 0.783 5.203 ( 4.110 4.110 0.000) 5.812 5.242 ( 0.751 0.751 0.000) 1.062 5.713 ( -3.675 -3.675 0.000) 5.197 11.116 ( -3.994 -3.994 0.000) 5.648 11.287 ( 0.229 0.229 0.000) 0.324 13.741 ( 21.104 21.104 0.000) 29.845 13.937 ( -13.697 -13.697 0.000) 19.370 15.796 ( -10.176 -10.176 0.000) 14.391 16.176 ( 7.642 7.642 0.000) 10.808 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 19.986 9.251 0.000) 22.023 1.085 ( 14.624 14.186 0.000) 20.374 1.744 ( 19.157 5.480 0.000) 19.926 1.934 ( 10.167 -1.021 0.000) 10.218 2.131 ( -6.448 -7.595 0.000) 9.963 2.245 ( 20.051 13.188 0.000) 23.999 2.589 ( -1.712 8.587 0.000) 8.756 2.797 ( -2.762 -12.929 0.000) 13.221 2.948 ( 5.483 -1.643 0.000) 5.724 3.702 ( -3.032 10.067 0.000) 10.514 3.980 ( 2.444 17.419 0.000) 17.590 4.087 ( 18.335 0.090 0.000) 18.335 4.717 ( 4.190 -1.287 0.000) 4.383 4.983 ( -2.345 0.417 0.000) 2.382 5.048 ( 1.806 0.263 0.000) 1.826 5.263 ( 1.480 1.215 0.000) 1.915 5.312 ( 6.349 2.367 0.000) 6.776 5.636 ( -3.200 -1.681 0.000) 3.615 11.085 ( -0.725 -7.199 0.000) 7.236 11.393 ( 10.984 -12.696 0.000) 16.788 13.581 ( -20.571 -10.640 0.000) 23.160 14.195 ( 24.029 29.153 0.000) 37.779 15.561 ( -13.364 -17.165 0.000) 21.754 16.310 ( 5.417 12.327 0.000) 13.465 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 11.371 9.776 0.000) 14.996 1.356 ( 21.838 6.230 0.000) 22.709 1.951 ( 5.688 1.718 0.000) 5.942 2.016 ( -4.890 -7.061 0.000) 8.589 2.220 ( 15.668 -1.045 0.000) 15.703 2.530 ( -3.920 9.155 0.000) 9.958 2.707 ( 18.278 6.019 0.000) 19.244 2.765 ( 3.398 -8.537 0.000) 9.188 3.021 ( 1.411 -3.144 0.000) 3.447 3.628 ( -4.287 9.907 0.000) 10.794 4.026 ( 2.623 16.404 0.000) 16.612 4.471 ( 18.970 0.127 0.000) 18.971 4.786 ( 2.678 -1.623 0.000) 3.131 4.905 ( -4.926 1.981 0.000) 5.309 5.132 ( 6.154 -0.097 0.000) 6.155 5.316 ( 4.220 1.968 0.000) 4.657 5.446 ( 6.628 1.501 0.000) 6.796 5.605 ( 0.164 -0.336 0.000) 0.374 11.083 ( 1.224 -5.017 0.000) 5.165 11.713 ( 20.098 -23.913 0.000) 31.238 13.153 ( -21.338 -8.526 0.000) 22.978 14.686 ( 24.291 31.044 0.000) 39.418 15.254 ( -17.378 -22.645 0.000) 28.544 16.384 ( 1.871 16.002 0.000) 16.111 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 9.301 6.318 0.000) 11.244 1.784 ( 18.412 3.520 0.000) 18.746 1.950 ( 0.345 -5.505 0.000) 5.516 2.031 ( 2.432 1.706 0.000) 2.971 2.437 ( -5.200 8.779 0.000) 10.203 2.528 ( 14.735 0.533 0.000) 14.745 2.728 ( -0.675 -6.683 0.000) 6.717 3.006 ( -2.512 -3.461 0.000) 4.276 3.081 ( 11.306 3.114 0.000) 11.727 3.531 ( -5.349 9.378 0.000) 10.796 4.093 ( 4.196 12.560 0.000) 13.242 4.764 ( -0.756 0.855 0.000) 1.142 4.841 ( 8.882 3.223 0.000) 9.449 4.851 ( 4.591 0.489 0.000) 4.617 5.286 ( 8.976 -0.790 0.000) 9.011 5.428 ( 6.393 1.821 0.000) 6.647 5.566 ( 5.146 1.103 0.000) 5.263 5.632 ( 2.230 -0.208 0.000) 2.240 11.155 ( 6.251 -4.615 0.000) 7.770 12.175 ( 25.430 -30.193 0.000) 39.475 12.738 ( -19.929 -7.690 0.000) 21.361 14.863 ( -21.503 -27.025 0.000) 34.536 15.151 ( 21.699 30.743 0.000) 37.629 16.381 ( -2.284 19.278 0.000) 19.412 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 7.500 2.799 0.000) 8.006 1.872 ( -0.696 -4.430 0.000) 4.484 2.057 ( 0.624 3.208 0.000) 3.268 2.222 ( 13.170 2.311 0.000) 13.371 2.345 ( 0.324 7.823 0.000) 7.829 2.722 ( 0.766 -3.584 0.000) 3.665 2.803 ( 11.619 0.792 0.000) 11.646 2.937 ( -3.969 -3.323 0.000) 5.176 3.169 ( -1.633 2.573 0.000) 3.047 3.412 ( -6.501 8.664 0.000) 10.832 4.198 ( 6.165 9.080 0.000) 10.975 4.642 ( -7.290 3.724 0.000) 8.186 4.975 ( 7.059 2.184 0.000) 7.390 5.045 ( 7.416 2.422 0.000) 7.801 5.476 ( 9.197 -1.404 0.000) 9.303 5.545 ( 4.722 1.541 0.000) 4.967 5.645 ( 2.645 0.858 0.000) 2.781 5.684 ( 2.574 -0.870 0.000) 2.717 11.339 ( 12.019 -5.254 0.000) 13.117 12.350 ( -18.905 -7.468 0.000) 20.327 12.716 ( 28.157 -33.485 0.000) 43.750 14.394 ( -25.126 -30.614 0.000) 39.605 15.550 ( 18.000 29.584 0.000) 34.630 16.292 ( -6.512 22.421 0.000) 23.348 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 3.467 -2.045 0.000) 4.025 1.865 ( -0.268 -4.244 0.000) 4.252 2.084 ( 2.864 6.852 0.000) 7.426 2.178 ( -5.836 8.107 0.000) 9.989 2.620 ( 14.343 0.685 0.000) 14.359 2.741 ( 0.553 -2.295 0.000) 2.361 2.869 ( -1.758 -2.994 0.000) 3.472 2.932 ( -3.112 -2.396 0.000) 3.928 3.130 ( 3.497 7.633 0.000) 8.396 3.269 ( -7.680 7.980 0.000) 11.075 4.336 ( 7.434 6.800 0.000) 10.075 4.490 ( -7.744 5.172 0.000) 9.312 5.098 ( 4.369 2.570 0.000) 5.069 5.131 ( 1.228 2.565 0.000) 2.844 5.612 ( 1.995 1.558 0.000) 2.531 5.612 ( 3.155 0.216 0.000) 3.163 5.685 ( 2.086 -0.789 0.000) 2.230 5.715 ( 0.029 -1.682 0.000) 1.682 11.627 ( 16.273 -6.270 0.000) 17.439 11.977 ( -18.211 -7.096 0.000) 19.545 13.291 ( 28.812 -34.380 0.000) 44.857 13.861 ( -27.706 -33.242 0.000) 43.274 15.873 ( 14.217 27.781 0.000) 31.207 16.121 ( -10.472 25.341 0.000) 27.420 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 15.616 15.616 0.000) 22.085 1.364 ( 11.937 11.937 0.000) 16.882 1.909 ( 9.843 9.843 0.000) 13.920 1.969 ( 5.181 5.181 0.000) 7.328 1.990 ( -6.147 -6.147 0.000) 8.694 2.567 ( 18.215 18.215 0.000) 25.760 2.621 ( -4.564 -4.564 0.000) 6.454 2.720 ( 2.962 2.962 0.000) 4.189 2.925 ( 0.089 0.089 0.000) 0.126 3.877 ( 3.273 3.273 0.000) 4.629 4.173 ( 11.681 11.681 0.000) 16.520 4.254 ( 9.121 9.121 0.000) 12.899 4.701 ( 0.236 0.236 0.000) 0.334 5.010 ( 1.207 1.207 0.000) 1.707 5.040 ( 0.259 0.259 0.000) 0.366 5.301 ( 2.660 2.660 0.000) 3.762 5.385 ( 4.767 4.767 0.000) 6.742 5.605 ( -1.058 -1.058 0.000) 1.496 10.931 ( -5.038 -5.038 0.000) 7.125 11.268 ( -1.103 -1.103 0.000) 1.560 13.291 ( -17.421 -17.421 0.000) 24.636 14.797 ( 29.230 29.230 0.000) 41.338 15.182 ( -20.398 -20.398 0.000) 28.847 16.537 ( 9.851 9.851 0.000) 13.931 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 18.680 11.556 0.000) 21.966 1.556 ( 7.688 9.681 0.000) 12.363 1.889 ( -3.869 -5.208 0.000) 6.488 2.030 ( 4.322 6.725 0.000) 7.995 2.208 ( 15.276 0.011 0.000) 15.276 2.586 ( 0.322 -5.021 0.000) 5.031 2.701 ( -3.717 6.929 0.000) 7.863 2.931 ( 16.577 12.038 0.000) 20.487 2.943 ( 0.593 -4.371 0.000) 4.411 3.849 ( -3.999 10.175 0.000) 10.933 4.356 ( 1.953 15.212 0.000) 15.337 4.503 ( 18.238 4.140 0.000) 18.702 4.745 ( 4.345 -2.139 0.000) 4.843 4.972 ( -3.213 4.771 0.000) 5.752 5.121 ( 5.997 -1.098 0.000) 6.097 5.374 ( 4.635 3.700 0.000) 5.931 5.493 ( 5.686 3.239 0.000) 6.544 5.602 ( 0.806 0.168 0.000) 0.823 10.911 ( 2.362 -11.491 0.000) 11.732 11.328 ( 7.410 -11.813 0.000) 13.945 12.912 ( -19.712 -15.031 0.000) 24.789 14.744 ( -23.281 -27.321 0.000) 35.895 15.348 ( 25.465 32.398 0.000) 41.208 16.696 ( 5.889 14.250 0.000) 15.419 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 5.801 6.585 0.000) 8.776 1.818 ( -0.246 -2.056 0.000) 2.071 1.938 ( 17.804 6.575 0.000) 18.979 2.103 ( 2.924 5.797 0.000) 6.493 2.518 ( 14.257 -2.461 0.000) 14.468 2.603 ( -5.559 6.972 0.000) 8.917 2.617 ( 3.140 -2.307 0.000) 3.896 2.926 ( -2.256 -4.422 0.000) 4.964 3.184 ( 7.882 6.507 0.000) 10.221 3.747 ( -5.995 10.859 0.000) 12.404 4.380 ( 1.393 14.904 0.000) 14.969 4.801 ( 5.640 3.205 0.000) 6.487 4.869 ( 7.745 1.382 0.000) 7.868 4.941 ( 5.078 6.690 0.000) 8.399 5.260 ( 7.753 -1.697 0.000) 7.936 5.481 ( 5.726 3.307 0.000) 6.613 5.602 ( 4.802 2.375 0.000) 5.358 5.630 ( 1.801 0.143 0.000) 1.807 11.003 ( 6.639 -11.111 0.000) 12.943 11.575 ( 16.970 -25.540 0.000) 30.664 12.516 ( -19.519 -14.143 0.000) 24.104 14.246 ( -26.304 -33.134 0.000) 42.306 15.815 ( 20.947 32.769 0.000) 38.892 16.771 ( 1.530 18.427 0.000) 18.490 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 3.558 3.484 0.000) 4.980 1.807 ( 0.085 -1.643 0.000) 1.645 2.156 ( 2.691 6.320 0.000) 6.869 2.295 ( 14.914 5.047 0.000) 15.745 2.497 ( -3.462 6.610 0.000) 7.462 2.643 ( 2.505 -3.845 0.000) 4.589 2.812 ( 10.849 0.292 0.000) 10.853 2.865 ( -3.406 -3.697 0.000) 5.026 3.254 ( 0.328 5.460 0.000) 5.470 3.612 ( -7.430 10.257 0.000) 12.666 4.431 ( 3.761 13.448 0.000) 13.964 4.752 ( -5.193 7.080 0.000) 8.780 5.037 ( 8.229 3.821 0.000) 9.073 5.124 ( 7.573 5.606 0.000) 9.422 5.429 ( 8.752 -3.166 0.000) 9.307 5.587 ( 4.417 2.317 0.000) 4.988 5.666 ( 1.502 -0.532 0.000) 1.594 5.676 ( 2.470 2.204 0.000) 3.310 11.180 ( 11.055 -10.772 0.000) 15.435 11.991 ( 24.008 -35.341 0.000) 42.724 12.132 ( -18.649 -13.921 0.000) 23.271 13.692 ( -28.736 -37.538 0.000) 47.274 16.188 ( 16.206 31.468 0.000) 35.396 16.757 ( -2.888 22.390 0.000) 22.575 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 0.803 -0.293 0.000) 0.855 1.826 ( 0.518 1.086 0.000) 1.203 2.226 ( 4.490 6.941 0.000) 8.267 2.329 ( -5.300 6.669 0.000) 8.518 2.643 ( 10.092 1.589 0.000) 10.216 2.690 ( 1.927 -2.590 0.000) 3.229 2.814 ( -0.169 -2.301 0.000) 2.307 2.901 ( -3.301 -0.739 0.000) 3.383 3.294 ( 5.762 8.311 0.000) 10.113 3.451 ( -8.477 9.318 0.000) 12.597 4.525 ( 5.386 11.584 0.000) 12.775 4.639 ( -5.820 9.443 0.000) 11.093 5.171 ( 4.620 4.623 0.000) 6.536 5.209 ( 1.031 5.163 0.000) 5.265 5.582 ( 5.800 -3.079 0.000) 6.566 5.642 ( 0.295 -0.193 0.000) 0.353 5.686 ( 0.752 0.421 0.000) 0.862 5.699 ( -0.071 2.232 0.000) 2.233 11.443 ( 14.952 -11.934 0.000) 19.131 11.770 ( -17.365 -13.273 0.000) 21.857 12.519 ( 28.128 -39.772 0.000) 48.714 13.103 ( -29.599 -40.065 0.000) 49.813 16.466 ( 11.626 29.127 0.000) 31.361 16.656 ( -7.243 26.027 0.000) 27.016 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 5.632 5.632 0.000) 7.965 1.793 ( 6.653 6.653 0.000) 9.409 1.828 ( 5.941 5.941 0.000) 8.401 2.223 ( 6.580 6.580 0.000) 9.306 2.224 ( 6.777 6.777 0.000) 9.584 2.552 ( 1.219 1.219 0.000) 1.724 2.779 ( -0.154 -0.154 0.000) 0.218 2.860 ( -2.874 -2.874 0.000) 4.065 3.163 ( 10.157 10.157 0.000) 14.364 3.967 ( 1.076 1.076 0.000) 1.522 4.610 ( 8.562 8.562 0.000) 12.109 4.672 ( 12.240 12.240 0.000) 17.310 4.731 ( 2.869 2.869 0.000) 4.057 5.084 ( 2.230 2.230 0.000) 3.154 5.098 ( 2.942 2.942 0.000) 4.160 5.459 ( 4.659 4.659 0.000) 6.589 5.571 ( 4.315 4.315 0.000) 6.102 5.615 ( 1.108 1.108 0.000) 1.567 10.723 ( -5.181 -5.181 0.000) 7.328 11.201 ( -2.289 -2.289 0.000) 3.237 12.570 ( -18.536 -18.536 0.000) 26.214 14.171 ( -29.559 -29.559 0.000) 41.803 15.944 ( 26.706 26.706 0.000) 37.768 16.942 ( 10.127 10.127 0.000) 14.322 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 0.143 -0.284 0.000) 0.318 1.798 ( 3.660 4.260 0.000) 5.616 2.126 ( 15.951 11.211 0.000) 19.496 2.258 ( 1.810 9.081 0.000) 9.260 2.459 ( 9.591 -2.216 0.000) 9.843 2.632 ( 7.498 2.911 0.000) 8.043 2.702 ( -5.543 2.821 0.000) 6.220 2.831 ( -1.528 -4.986 0.000) 5.215 3.313 ( 4.568 5.714 0.000) 7.315 3.920 ( -4.864 5.575 0.000) 7.399 4.674 ( 1.451 14.253 0.000) 14.326 4.904 ( 6.772 7.117 0.000) 9.824 4.906 ( 11.071 2.225 0.000) 11.293 5.097 ( 5.135 7.891 0.000) 9.415 5.228 ( 6.466 -0.657 0.000) 6.499 5.552 ( 4.238 3.354 0.000) 5.405 5.645 ( 1.874 1.550 0.000) 2.432 5.658 ( 4.136 3.133 0.000) 5.189 10.725 ( 5.074 -14.137 0.000) 15.020 11.219 ( 4.344 -10.930 0.000) 11.762 12.186 ( -19.351 -18.284 0.000) 26.623 13.561 ( -31.150 -34.710 0.000) 46.638 16.417 ( 20.381 26.747 0.000) 33.627 17.100 ( 5.514 14.109 0.000) 15.148 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 1.667 1.498 0.000) 2.241 1.855 ( 1.887 3.256 0.000) 3.763 2.297 ( 2.258 7.414 0.000) 7.750 2.424 ( 11.954 7.776 0.000) 14.261 2.581 ( 3.845 -2.253 0.000) 4.457 2.597 ( -3.439 3.364 0.000) 4.810 2.789 ( -2.289 -3.884 0.000) 4.508 2.829 ( 9.221 1.761 0.000) 9.387 3.365 ( 1.793 5.107 0.000) 5.412 3.791 ( -7.726 6.972 0.000) 10.407 4.716 ( 2.745 14.454 0.000) 14.712 4.915 ( -2.523 8.805 0.000) 9.160 5.119 ( 9.556 4.066 0.000) 10.385 5.271 ( 7.132 8.840 0.000) 11.358 5.358 ( 7.572 -3.638 0.000) 8.400 5.613 ( 1.512 0.268 0.000) 1.536 5.691 ( 2.610 3.097 0.000) 4.050 5.727 ( 2.545 2.713 0.000) 3.720 10.899 ( 11.336 -16.972 0.000) 20.410 11.394 ( 13.515 -22.877 0.000) 26.571 11.805 ( -18.329 -18.202 0.000) 25.831 12.928 ( -31.618 -37.891 0.000) 49.350 16.765 ( 14.446 25.614 0.000) 29.407 17.163 ( 0.783 17.737 0.000) 17.754 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 1.804 2.558 0.000) 3.131 1.870 ( -0.388 2.893 0.000) 2.919 2.356 ( 3.758 5.998 0.000) 7.078 2.444 ( -4.641 4.868 0.000) 6.726 2.644 ( 2.631 -1.912 0.000) 3.253 2.671 ( 2.135 0.560 0.000) 2.207 2.791 ( 5.530 0.712 0.000) 5.576 2.907 ( -2.300 1.500 0.000) 2.746 3.446 ( 7.051 6.463 0.000) 9.565 3.619 ( -9.169 6.963 0.000) 11.513 4.780 ( 3.508 13.214 0.000) 13.671 4.851 ( -3.511 11.164 0.000) 11.703 5.272 ( 5.405 4.938 0.000) 7.321 5.330 ( -0.281 6.137 0.000) 6.144 5.518 ( 6.714 -2.392 0.000) 7.128 5.607 ( -2.232 -1.539 0.000) 2.711 5.738 ( 1.786 3.431 0.000) 3.868 5.755 ( 0.199 3.009 0.000) 3.016 11.155 ( 13.923 -16.549 0.000) 21.627 11.457 ( -16.245 -17.422 0.000) 23.820 11.768 ( 23.458 -33.709 0.000) 41.068 12.308 ( -29.572 -38.171 0.000) 48.286 17.000 ( 9.032 23.609 0.000) 25.277 17.131 ( -4.022 20.938 0.000) 21.320 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 1.961 1.961 0.000) 2.773 1.867 ( 2.763 2.763 0.000) 3.907 2.370 ( 12.698 12.698 0.000) 17.958 2.424 ( 2.874 2.874 0.000) 4.064 2.448 ( 4.555 4.555 0.000) 6.442 2.718 ( -2.561 -2.561 0.000) 3.622 2.731 ( 7.100 7.100 0.000) 10.040 2.734 ( -2.929 -2.929 0.000) 4.142 3.399 ( 2.957 2.957 0.000) 4.181 3.959 ( -1.503 -1.503 0.000) 2.125 4.932 ( 7.266 7.266 0.000) 10.275 4.971 ( 8.108 8.108 0.000) 11.467 5.061 ( 6.381 6.381 0.000) 9.025 5.175 ( 2.209 2.209 0.000) 3.124 5.316 ( 7.936 7.936 0.000) 11.223 5.603 ( 1.716 1.716 0.000) 2.427 5.697 ( 3.342 3.342 0.000) 4.726 5.722 ( 3.145 3.145 0.000) 4.448 10.530 ( -4.176 -4.176 0.000) 5.906 11.075 ( -4.121 -4.121 0.000) 5.828 11.802 ( -19.432 -19.432 0.000) 27.481 12.864 ( -34.476 -34.476 0.000) 48.756 16.882 ( 19.624 19.624 0.000) 27.752 17.333 ( 9.087 9.087 0.000) 12.851 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 2.724 3.009 0.000) 4.059 1.911 ( 1.597 2.319 0.000) 2.816 2.435 ( 0.682 5.539 0.000) 5.581 2.556 ( 3.953 -0.065 0.000) 3.954 2.592 ( 2.698 7.035 0.000) 7.535 2.645 ( 2.396 2.819 0.000) 3.700 2.713 ( 0.456 -3.100 0.000) 3.133 2.896 ( 7.719 5.141 0.000) 9.274 3.447 ( 2.621 3.040 0.000) 4.014 3.875 ( -6.445 1.229 0.000) 6.561 4.992 ( 2.166 12.466 0.000) 12.653 5.093 ( -0.924 8.665 0.000) 8.714 5.191 ( 9.957 3.063 0.000) 10.417 5.293 ( 6.808 -2.652 0.000) 7.306 5.462 ( 6.174 9.458 0.000) 11.295 5.625 ( 0.496 1.270 0.000) 1.364 5.763 ( 2.883 3.596 0.000) 4.609 5.779 ( 2.379 2.359 0.000) 3.350 10.568 ( 7.666 -13.550 0.000) 15.568 11.053 ( 2.338 -12.406 0.000) 12.624 11.425 ( -17.788 -19.060 0.000) 26.071 12.190 ( -32.240 -35.268 0.000) 47.784 17.208 ( 12.948 18.441 0.000) 22.532 17.464 ( 3.901 12.145 0.000) 12.756 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 1.928 3.063 0.000) 3.619 1.927 ( -0.131 2.544 0.000) 2.548 2.462 ( 2.197 4.218 0.000) 4.756 2.524 ( -3.860 2.847 0.000) 4.796 2.616 ( 2.320 -0.735 0.000) 2.433 2.656 ( -1.727 -1.463 0.000) 2.264 2.859 ( 8.608 5.875 0.000) 10.422 2.969 ( -1.321 4.879 0.000) 5.055 3.544 ( 7.367 3.151 0.000) 8.012 3.717 ( -8.916 2.563 0.000) 9.277 5.032 ( 1.886 11.426 0.000) 11.580 5.067 ( -1.547 9.880 0.000) 10.000 5.343 ( 4.913 1.632 0.000) 5.177 5.380 ( 1.355 -1.321 0.000) 1.893 5.562 ( 3.920 6.879 0.000) 7.917 5.617 ( -1.476 2.967 0.000) 3.313 5.806 ( 1.290 3.100 0.000) 3.357 5.812 ( 0.707 2.461 0.000) 2.561 10.801 ( 14.118 -17.516 0.000) 22.497 11.095 ( -15.191 -17.880 0.000) 23.462 11.198 ( 13.106 -23.013 0.000) 26.484 11.597 ( -25.859 -32.265 0.000) 41.349 17.406 ( 6.925 16.799 0.000) 18.170 17.489 ( -1.386 14.705 0.000) 14.770 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 2.739 2.739 0.000) 3.874 1.949 ( 1.469 1.469 0.000) 2.078 2.494 ( 0.975 0.975 0.000) 1.378 2.584 ( 2.235 2.235 0.000) 3.161 2.606 ( -2.648 -2.648 0.000) 3.745 2.651 ( -1.005 -1.005 0.000) 1.422 2.826 ( 9.986 9.986 0.000) 14.123 3.024 ( 6.613 6.613 0.000) 9.352 3.495 ( 2.274 2.274 0.000) 3.216 3.843 ( -4.258 -4.258 0.000) 6.022 5.179 ( 4.889 4.889 0.000) 6.914 5.244 ( 3.354 3.354 0.000) 4.743 5.260 ( 1.983 1.983 0.000) 2.805 5.260 ( 4.893 4.893 0.000) 6.920 5.627 ( 6.502 6.502 0.000) 9.195 5.664 ( 2.383 2.383 0.000) 3.370 5.820 ( 1.736 1.736 0.000) 2.455 5.825 ( 2.457 2.457 0.000) 3.475 10.414 ( -1.282 -1.282 0.000) 1.813 10.868 ( -6.003 -6.003 0.000) 8.490 11.066 ( -16.219 -16.219 0.000) 22.937 11.529 ( -29.987 -29.987 0.000) 42.409 17.508 ( 11.555 11.555 0.000) 16.341 17.650 ( 6.413 6.413 0.000) 9.069 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 1.324 2.113 0.000) 2.494 1.968 ( 0.331 1.568 0.000) 1.602 2.511 ( 1.153 0.743 0.000) 1.372 2.548 ( -2.542 -0.426 0.000) 2.578 2.620 ( 1.241 0.955 0.000) 1.566 2.637 ( -0.645 -0.121 0.000) 0.656 3.009 ( 7.557 8.457 0.000) 11.342 3.098 ( -0.475 7.378 0.000) 7.394 3.573 ( 6.090 0.015 0.000) 6.090 3.719 ( -7.485 -2.176 0.000) 7.795 5.222 ( 0.902 7.245 0.000) 7.301 5.235 ( -0.577 6.689 0.000) 6.714 5.347 ( 2.622 -1.353 0.000) 2.950 5.349 ( 2.494 -0.402 0.000) 2.527 5.707 ( 1.540 5.091 0.000) 5.319 5.710 ( 1.718 6.690 0.000) 6.907 5.850 ( 1.104 1.272 0.000) 1.684 5.856 ( 0.597 1.843 0.000) 1.937 10.514 ( 10.602 -9.677 0.000) 14.355 10.775 ( -13.511 -13.118 0.000) 18.831 10.827 ( 2.583 -14.351 0.000) 14.581 11.026 ( -18.487 -24.395 0.000) 30.608 17.676 ( 5.238 10.096 0.000) 11.374 17.721 ( 0.668 8.429 0.000) 8.455 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 0.766 0.766 0.000) 1.083 1.990 ( 0.537 0.537 0.000) 0.759 2.515 ( 0.188 0.188 0.000) 0.265 2.528 ( -1.057 -1.057 0.000) 1.495 2.638 ( 0.586 0.586 0.000) 0.828 2.641 ( 0.167 0.167 0.000) 0.237 3.168 ( 6.372 6.372 0.000) 9.011 3.215 ( 2.550 2.550 0.000) 3.606 3.573 ( 1.244 1.244 0.000) 1.759 3.643 ( -4.743 -4.743 0.000) 6.707 5.314 ( 1.719 1.719 0.000) 2.432 5.322 ( 0.899 0.899 0.000) 1.272 5.337 ( 1.221 1.221 0.000) 1.727 5.346 ( 0.396 0.396 0.000) 0.560 5.793 ( 2.947 2.947 0.000) 4.168 5.806 ( 2.274 2.274 0.000) 3.216 5.865 ( 0.525 0.525 0.000) 0.743 5.875 ( -0.008 -0.008 0.000) 0.011 10.443 ( 2.754 2.754 0.000) 3.895 10.590 ( -6.479 -6.479 0.000) 9.163 10.622 ( -5.761 -5.761 0.000) 8.148 10.636 ( -12.380 -12.380 0.000) 17.508 17.814 ( 3.772 3.772 0.000) 5.335 17.829 ( 2.318 2.318 0.000) 3.278 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 0.000 19.355) 19.355 0.391 ( 0.000 0.000 19.355) 19.355 0.722 ( 0.000 0.000 36.164) 36.164 1.681 ( 0.000 0.000 -8.022) 8.022 1.681 ( 0.000 0.000 -8.022) 8.022 2.570 ( 0.000 0.000 6.034) 6.034 2.570 ( -0.000 -0.000 6.034) 6.034 2.767 ( 0.000 0.000 -10.155) 10.155 3.147 ( -0.000 0.000 0.719) 0.719 3.563 ( 0.000 0.000 -4.296) 4.296 3.563 ( 0.000 0.000 -4.296) 4.296 3.692 ( 0.000 0.000 1.963) 1.963 3.692 ( -0.000 0.000 1.963) 1.963 5.065 ( -0.000 0.000 -0.084) 0.084 5.065 ( -0.000 0.000 -0.084) 0.084 5.223 ( -0.000 -0.000 -0.283) 0.283 5.723 ( 0.000 0.000 -0.241) 0.241 5.816 ( -0.000 0.000 0.899) 0.899 11.215 ( 0.000 0.000 -1.229) 1.229 11.264 ( -0.000 -0.000 0.981) 0.981 11.264 ( 0.000 0.000 0.981) 0.981 15.998 ( 0.000 0.000 -0.188) 0.188 15.998 ( 0.000 0.000 -0.188) 0.188 16.883 ( 0.000 0.000 0.699) 0.699 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 13.029 0.000 14.746) 19.677 0.633 ( 18.441 0.000 12.529) 22.294 1.133 ( 34.148 0.000 18.169) 38.680 1.732 ( 5.107 0.000 -8.261) 9.712 1.744 ( 4.490 0.000 -10.079) 11.034 2.436 ( -6.985 0.000 2.720) 7.495 2.561 ( -0.942 0.000 5.984) 6.057 2.823 ( 6.143 0.000 0.659) 6.178 3.087 ( -3.232 0.000 -1.435) 3.537 3.569 ( 0.366 0.000 -4.146) 4.162 3.694 ( 0.436 0.000 1.962) 2.010 3.737 ( 12.667 0.000 -3.963) 13.272 4.178 ( 26.003 0.000 -19.213) 32.331 5.045 ( -2.046 0.000 -0.069) 2.047 5.049 ( -1.261 0.000 -0.042) 1.262 5.221 ( -0.295 0.000 -0.506) 0.586 5.497 ( -9.461 0.000 14.179) 17.046 5.749 ( -4.062 0.000 -0.461) 4.089 11.193 ( -1.890 0.000 -0.829) 2.064 11.356 ( 9.024 0.000 0.853) 9.064 12.363 ( 63.126 0.000 -34.778) 72.072 15.394 ( -70.616 0.000 44.376) 83.402 15.946 ( -5.139 0.000 -0.181) 5.142 16.129 ( -3.382 0.000 9.492) 10.076 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 17.337 0.000 5.943) 18.327 0.998 ( 16.672 0.000 8.185) 18.573 1.761 ( 15.924 0.000 5.255) 16.769 1.888 ( 10.325 0.000 -8.515) 13.383 1.898 ( 18.271 0.000 -10.588) 21.117 2.364 ( 1.742 0.000 6.464) 6.694 2.533 ( -1.809 0.000 5.925) 6.195 2.931 ( 2.375 0.000 -1.583) 2.855 3.030 ( -1.102 0.000 -0.044) 1.103 3.560 ( -1.577 0.000 -2.595) 3.036 3.727 ( 3.098 0.000 0.837) 3.209 4.062 ( 18.592 0.000 -2.705) 18.788 4.574 ( 15.195 0.000 -10.655) 18.558 4.984 ( -3.976 0.000 -0.028) 3.976 5.046 ( 1.654 0.000 -0.416) 1.705 5.211 ( -0.569 0.000 -1.414) 1.524 5.443 ( 1.902 0.000 9.452) 9.642 5.665 ( -3.611 0.000 0.785) 3.695 11.151 ( -1.842 0.000 0.025) 1.843 11.620 ( 17.081 0.000 0.523) 17.089 13.317 ( 31.645 0.000 -15.889) 35.410 14.305 ( -35.968 0.000 24.703) 43.634 15.792 ( -10.181 0.000 -0.170) 10.182 16.148 ( 1.885 0.000 1.990) 2.741 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 19.568 0.000 -1.624) 19.635 1.288 ( 12.345 0.000 5.231) 13.408 1.885 ( 3.598 0.000 -5.619) 6.673 2.124 ( 11.898 0.000 -8.331) 14.524 2.144 ( 2.589 0.000 3.608) 4.440 2.496 ( -1.216 0.000 6.157) 6.276 2.647 ( 21.498 0.000 1.945) 21.586 2.896 ( -3.278 0.000 -1.175) 3.482 3.050 ( 0.683 0.000 -1.023) 1.230 3.508 ( -3.479 0.000 -0.909) 3.596 3.815 ( 5.542 0.000 -0.235) 5.547 4.440 ( 17.955 0.000 -2.489) 18.127 4.819 ( 9.389 0.000 0.906) 9.433 4.886 ( -5.683 0.000 0.022) 5.683 5.122 ( 5.810 0.000 -1.426) 5.982 5.223 ( 2.798 0.000 -3.987) 4.870 5.518 ( 4.842 0.000 5.741) 7.510 5.623 ( -0.466 0.000 1.264) 1.347 11.139 ( 1.047 0.000 0.751) 1.288 12.030 ( 23.358 0.000 0.122) 23.359 13.323 ( -23.796 0.000 7.992) 25.102 14.252 ( 23.016 0.000 -5.663) 23.703 15.539 ( -15.020 0.000 -0.176) 15.021 16.167 ( -0.352 0.000 0.204) 0.407 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 10.102 0.000 2.879) 10.504 1.652 ( 16.424 0.000 -7.306) 17.976 1.966 ( 5.853 0.000 -2.914) 6.538 2.161 ( 0.184 0.000 8.573) 8.575 2.266 ( 0.134 0.000 -4.512) 4.514 2.558 ( 8.975 0.000 2.940) 9.444 2.813 ( -2.608 0.000 0.582) 2.672 2.995 ( 5.878 0.000 -5.211) 7.855 3.041 ( 1.836 0.000 -1.383) 2.299 3.424 ( -4.807 0.000 -0.068) 4.807 3.943 ( 7.086 0.000 -0.473) 7.102 4.747 ( 12.343 0.000 -1.828) 12.478 4.758 ( -7.071 0.000 0.062) 7.072 4.973 ( 6.810 0.000 7.706) 10.284 5.274 ( 9.177 0.000 -2.202) 9.437 5.337 ( 7.689 0.000 -4.987) 9.165 5.614 ( 4.089 0.000 3.926) 5.669 5.638 ( 1.908 0.000 0.326) 1.935 11.209 ( 6.204 0.000 0.774) 6.252 12.543 ( 27.373 0.000 -0.217) 27.373 12.835 ( -22.904 0.000 1.815) 22.976 14.741 ( 23.387 0.000 -3.732) 23.683 15.191 ( -19.522 0.000 -0.221) 19.523 16.125 ( -4.057 0.000 -0.402) 4.077 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 9.280 0.000 1.329) 9.375 1.864 ( 5.745 0.000 -4.302) 7.177 2.093 ( 0.268 0.000 2.250) 2.266 2.191 ( -5.987 0.000 -0.923) 6.058 2.251 ( 13.999 0.000 2.440) 14.210 2.773 ( -1.027 0.000 0.277) 1.064 2.782 ( 11.615 0.000 -0.167) 11.616 2.948 ( -4.069 0.000 -3.402) 5.304 3.087 ( -2.761 0.000 -5.126) 5.822 3.314 ( -6.142 0.000 0.164) 6.144 4.096 ( 8.079 0.000 -0.344) 8.086 4.605 ( -8.061 0.000 0.067) 8.061 4.955 ( 8.865 0.000 1.113) 8.934 5.093 ( 4.622 0.000 5.556) 7.227 5.464 ( 8.206 0.000 -3.525) 8.931 5.490 ( 7.302 0.000 -1.635) 7.483 5.658 ( 1.325 0.000 0.785) 1.540 5.701 ( 2.985 0.000 0.983) 3.143 11.391 ( 11.854 0.000 -0.094) 11.854 12.408 ( -19.996 0.000 -1.645) 20.064 13.113 ( 29.055 0.000 -0.414) 29.058 14.758 ( -23.498 0.000 -0.305) 23.500 15.170 ( 19.399 0.000 -1.990) 19.501 16.002 ( -8.151 0.000 -0.526) 8.168 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 8.716 0.000 0.414) 8.726 1.957 ( 4.297 0.000 1.372) 4.511 2.041 ( -3.858 0.000 4.186) 5.692 2.050 ( -7.798 0.000 -0.140) 7.799 2.570 ( 14.897 0.000 -4.056) 15.439 2.756 ( -2.474 0.000 -1.531) 2.910 2.879 ( -1.518 0.000 -3.155) 3.501 2.956 ( -8.216 0.000 -3.729) 9.023 2.999 ( 9.819 0.000 -0.343) 9.825 3.175 ( -7.802 0.000 -0.027) 7.802 4.264 ( 8.586 0.000 -0.138) 8.587 4.437 ( -8.581 0.000 0.008) 8.581 5.097 ( 4.953 0.000 2.468) 5.533 5.144 ( 0.276 0.000 3.387) 3.399 5.571 ( 3.296 0.000 -2.014) 3.862 5.598 ( 1.524 0.000 -0.613) 1.643 5.694 ( 2.817 0.000 -0.533) 2.867 5.733 ( -0.189 0.000 -0.156) 0.245 11.675 ( 16.091 0.000 -1.436) 16.155 12.024 ( -18.360 0.000 -2.326) 18.507 13.695 ( 28.676 0.000 -0.461) 28.679 14.253 ( -26.673 0.000 -0.403) 26.677 15.521 ( 15.637 0.000 -1.071) 15.673 15.799 ( -12.020 0.000 -0.645) 12.037 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 9.449 9.449 9.813) 16.578 0.833 ( 15.175 15.175 6.887) 22.538 1.397 ( 22.301 22.301 15.554) 35.165 1.733 ( 2.566 2.566 -7.737) 8.546 1.826 ( 5.660 5.660 -11.897) 14.339 2.355 ( -3.581 -3.581 5.345) 7.363 2.640 ( 3.064 3.064 5.387) 6.914 2.849 ( 3.093 3.093 0.070) 4.375 2.910 ( -7.971 -7.971 1.568) 11.382 3.695 ( 3.978 3.978 -3.582) 6.669 3.753 ( 7.688 7.688 -3.134) 11.315 3.904 ( 8.619 8.619 1.440) 12.273 4.293 ( 12.246 12.246 -20.286) 26.673 5.018 ( -1.533 -1.533 0.185) 2.176 5.048 ( -0.693 -0.693 -0.365) 1.046 5.219 ( -0.228 -0.228 -0.692) 0.764 5.449 ( -2.204 -2.204 12.779) 13.153 5.712 ( -3.212 -3.212 -0.091) 4.543 11.141 ( -3.225 -3.225 2.069) 5.009 11.266 ( -0.276 -0.276 -1.757) 1.800 12.984 ( 41.341 41.341 -27.442) 64.585 14.883 ( -38.852 -38.852 40.679) 68.365 15.793 ( -10.221 -10.221 -0.284) 14.458 16.219 ( 5.821 5.821 4.023) 9.163 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 16.206 6.217 1.771) 17.447 1.149 ( 14.920 11.533 5.595) 19.671 1.794 ( 8.717 2.814 0.775) 9.193 1.848 ( 11.828 0.348 -6.624) 13.561 1.979 ( 9.477 2.924 -6.314) 11.757 2.395 ( 10.491 6.563 8.535) 15.033 2.642 ( -1.980 7.758 4.353) 9.114 2.806 ( -2.906 -10.624 1.054) 11.065 2.950 ( 4.897 -2.844 -0.213) 5.667 3.680 ( -2.169 10.557 -2.090) 10.978 3.977 ( 2.122 17.273 -0.328) 17.406 4.065 ( 18.152 1.089 -2.184) 18.315 4.575 ( 13.483 0.340 -10.227) 16.926 4.982 ( -2.772 0.280 -0.138) 2.790 5.045 ( 1.561 -0.355 -0.683) 1.741 5.214 ( -0.040 0.398 -1.778) 1.822 5.454 ( 2.487 1.243 8.608) 9.046 5.645 ( -2.851 -1.720 0.776) 3.419 11.105 ( -1.162 -5.226 1.754) 5.633 11.379 ( 11.580 -14.281 -1.117) 18.420 13.577 ( 6.102 10.058 -0.195) 11.765 14.292 ( -6.910 6.713 8.172) 12.633 15.559 ( -13.381 -17.335 -0.272) 21.900 16.327 ( 4.490 11.943 1.421) 12.838 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 18.053 4.675 -3.286) 18.936 1.411 ( 11.662 8.655 3.990) 15.060 1.871 ( 1.895 -1.438 -6.129) 6.574 2.053 ( 6.170 -3.159 -1.447) 7.081 2.170 ( 11.528 0.841 -0.473) 11.569 2.584 ( -2.782 7.172 4.253) 8.790 2.742 ( 13.797 5.453 2.923) 15.121 2.768 ( 3.761 -6.164 0.441) 7.234 3.012 ( 1.121 -3.026 -0.936) 3.360 3.621 ( -3.673 10.244 -0.597) 10.899 4.016 ( 2.497 16.229 -0.977) 16.449 4.444 ( 18.245 0.668 -2.089) 18.376 4.801 ( 8.795 -1.647 1.079) 9.013 4.904 ( -4.480 1.844 -0.099) 4.845 5.121 ( 5.754 -0.185 -1.394) 5.923 5.240 ( 3.419 1.782 -4.235) 5.727 5.530 ( 4.639 1.245 5.407) 7.232 5.614 ( -0.137 -0.704 0.922) 1.168 11.099 ( 1.078 -4.206 1.408) 4.565 11.706 ( 20.264 -24.557 -0.563) 31.843 13.236 ( -25.205 -9.298 7.911) 28.006 14.624 ( 25.326 31.158 -5.973) 40.594 15.250 ( -17.426 -22.753 -0.353) 28.661 16.389 ( 1.491 16.090 0.347) 16.163 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 9.357 5.813 2.012) 11.198 1.683 ( 14.340 3.103 -7.229) 16.356 1.920 ( 4.558 -3.578 -2.310) 6.239 2.134 ( 3.262 0.229 6.847) 7.588 2.369 ( 3.438 6.064 -4.380) 8.233 2.579 ( 5.894 2.393 3.086) 7.071 2.735 ( -0.888 -6.553 0.620) 6.642 2.979 ( -1.285 -2.368 -2.916) 3.971 3.066 ( 8.059 4.194 -0.969) 9.137 3.532 ( -5.205 9.612 0.088) 10.931 4.085 ( 4.428 12.435 -0.794) 13.224 4.753 ( 9.105 1.033 -0.755) 9.194 4.789 ( -2.588 2.808 -0.834) 3.909 4.975 ( 7.792 0.307 7.252) 10.649 5.268 ( 8.745 -0.654 -1.905) 8.974 5.357 ( 7.423 1.957 -5.046) 9.186 5.624 ( 4.211 0.932 3.759) 5.721 5.631 ( 1.623 -0.518 -0.025) 1.704 11.166 ( 5.879 -4.344 1.014) 7.380 12.169 ( 25.444 -30.358 -0.466) 39.614 12.754 ( -22.401 -8.095 1.447) 23.863 14.858 ( -21.507 -27.116 -0.446) 34.613 15.115 ( 22.747 31.005 -3.364) 38.601 16.380 ( -2.404 19.540 -0.041) 19.687 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 6.729 2.515 1.040) 7.258 1.852 ( 3.981 -1.347 -1.424) 4.437 2.048 ( 3.704 0.048 -1.475) 3.987 2.267 ( 9.989 2.457 4.369) 11.176 2.326 ( -1.998 8.233 -1.532) 8.609 2.726 ( 0.542 -3.640 0.347) 3.696 2.785 ( 10.429 -0.421 -1.679) 10.571 2.917 ( -3.793 -2.468 -2.388) 5.117 3.128 ( -1.683 4.128 -3.399) 5.606 3.413 ( -6.689 8.666 -0.011) 10.947 4.194 ( 6.391 9.137 -0.317) 11.155 4.643 ( -7.315 3.786 0.117) 8.238 4.976 ( 9.046 2.120 0.902) 9.334 5.111 ( 5.033 1.809 5.218) 7.472 5.455 ( 8.885 -1.156 -2.426) 9.282 5.501 ( 6.447 1.317 -2.725) 7.122 5.661 ( 1.342 0.123 0.094) 1.351 5.696 ( 2.613 -0.143 1.616) 3.076 11.340 ( 11.351 -5.116 0.041) 12.451 12.332 ( -19.716 -7.426 -1.609) 21.129 12.712 ( 28.123 -33.461 -0.435) 43.712 14.389 ( -25.133 -30.696 -0.472) 39.675 15.530 ( 18.607 29.706 -1.835) 35.100 16.290 ( -6.593 22.677 -0.193) 23.617 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 4.246 -1.951 0.910) 4.761 1.893 ( -0.306 -3.828 2.408) 4.533 2.096 ( 3.344 6.635 1.096) 7.511 2.196 ( -5.930 8.204 1.872) 10.295 2.582 ( 14.024 1.203 -3.640) 14.539 2.736 ( -0.622 -1.873 -0.682) 2.088 2.846 ( -2.074 -2.586 -2.430) 4.110 2.889 ( -3.452 -2.992 -3.906) 6.011 3.116 ( 4.932 7.860 -1.063) 9.339 3.265 ( -7.920 7.800 -0.416) 11.124 4.336 ( 7.537 6.906 -0.024) 10.222 4.491 ( -7.773 5.246 0.089) 9.378 5.120 ( 4.928 2.224 2.127) 5.810 5.166 ( 0.340 2.169 3.061) 3.767 5.580 ( 3.508 0.508 -2.435) 4.301 5.601 ( 2.241 0.237 -1.051) 2.487 5.688 ( 1.954 -0.334 -0.072) 1.984 5.721 ( -0.361 -0.860 0.436) 1.030 11.614 ( 15.607 -6.090 -1.260) 16.800 11.954 ( -18.032 -6.889 -2.130) 19.420 13.286 ( 28.804 -34.341 -0.457) 44.824 13.856 ( -27.699 -33.257 -0.470) 43.284 15.863 ( 14.585 27.881 -0.947) 31.480 16.117 ( -10.664 25.510 -0.433) 27.653 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 13.659 13.659 -3.227) 19.585 1.391 ( 11.602 11.602 2.683) 16.626 1.847 ( 0.279 0.279 -6.538) 6.550 1.892 ( 5.568 5.568 -7.018) 10.547 2.045 ( 5.316 5.316 5.996) 9.616 2.638 ( -4.729 -4.729 1.831) 6.933 2.641 ( 15.903 15.903 6.465) 23.401 2.772 ( 2.655 2.655 4.294) 5.704 2.913 ( 0.039 0.039 -1.322) 1.324 3.867 ( 4.017 4.017 -0.995) 5.767 4.155 ( 11.810 11.810 -1.398) 16.760 4.273 ( 9.428 9.428 1.467) 13.414 4.613 ( 4.532 4.532 -7.428) 9.811 5.006 ( 1.023 1.023 -0.478) 1.524 5.030 ( 0.078 0.078 -1.010) 1.016 5.233 ( 1.751 1.751 -3.054) 3.932 5.496 ( 2.918 2.918 6.563) 7.752 5.611 ( -1.235 -1.235 0.665) 1.869 10.973 ( -4.991 -4.991 3.885) 8.056 11.240 ( -0.968 -0.968 -2.634) 2.969 13.410 ( -19.828 -19.828 11.221) 30.202 14.725 ( 29.153 29.153 -7.047) 41.826 15.177 ( -20.431 -20.431 -0.453) 28.898 16.547 ( 9.570 9.570 0.833) 13.560 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 16.492 11.220 -6.300) 20.918 1.589 ( 8.145 8.232 2.500) 11.848 1.830 ( -0.672 -2.289 -4.382) 4.990 2.052 ( 8.352 3.588 -2.313) 9.379 2.202 ( 10.542 2.712 2.633) 11.199 2.592 ( -0.445 -5.260 1.020) 5.376 2.741 ( -3.745 6.275 2.751) 7.808 2.912 ( 4.231 -0.837 -0.876) 4.401 2.993 ( 11.230 8.446 3.773) 14.549 3.853 ( -3.489 10.824 0.338) 11.378 4.353 ( 1.586 15.860 -0.272) 15.942 4.489 ( 17.319 4.986 -1.182) 18.061 4.759 ( 8.831 -2.347 1.213) 9.217 4.966 ( -2.968 4.451 -0.572) 5.381 5.110 ( 5.933 -1.052 -1.170) 6.138 5.296 ( 4.668 3.765 -4.700) 7.619 5.566 ( 3.778 2.135 3.662) 5.678 5.606 ( 0.837 0.216 1.069) 1.375 10.945 ( 1.677 -11.069 3.186) 11.639 11.308 ( 7.995 -12.011 -1.868) 14.550 12.965 ( -22.833 -16.937 4.929) 28.853 14.738 ( -23.295 -27.326 -0.493) 35.911 15.298 ( 26.748 33.188 -4.748) 42.889 16.702 ( 5.786 14.342 0.539) 15.474 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 5.914 6.473 1.638) 8.920 1.761 ( 6.783 3.288 -5.326) 9.230 1.884 ( 10.235 2.177 -3.042) 10.897 2.185 ( 5.521 4.650 5.307) 8.959 2.445 ( 10.848 1.698 -4.859) 12.007 2.599 ( 0.861 -3.711 0.741) 3.881 2.671 ( -1.357 3.958 2.380) 4.814 2.916 ( -1.733 -3.508 -0.894) 4.014 3.192 ( 6.121 7.330 0.795) 9.583 3.755 ( -6.088 11.258 0.724) 12.819 4.375 ( 1.562 15.340 -0.484) 15.427 4.796 ( 10.346 3.492 -0.177) 10.920 4.865 ( 0.027 4.342 -0.169) 4.346 4.995 ( 9.282 2.278 4.629) 10.619 5.247 ( 7.607 -1.420 -1.304) 7.847 5.414 ( 6.646 3.659 -4.875) 9.018 5.622 ( 1.918 -0.097 -0.766) 2.068 5.656 ( 3.504 2.113 3.538) 5.409 11.022 ( 5.852 -10.746 1.731) 12.358 11.566 ( 17.407 -25.690 -0.828) 31.043 12.521 ( -21.138 -14.679 0.478) 25.739 14.240 ( -26.307 -33.104 -0.513) 42.288 15.785 ( 21.733 33.105 -2.774) 39.698 16.776 ( 1.473 18.655 0.429) 18.718 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 2.586 2.488 0.436) 3.615 1.829 ( 2.440 0.037 1.823) 3.046 2.119 ( 8.264 6.258 -3.224) 10.856 2.336 ( 10.518 4.502 3.417) 11.941 2.479 ( -3.405 6.303 -1.572) 7.334 2.647 ( 2.384 -3.777 0.295) 4.476 2.768 ( 6.899 -1.243 -3.220) 7.714 2.874 ( -1.306 -1.341 -0.136) 1.877 3.241 ( 0.027 6.494 -1.085) 6.584 3.614 ( -7.871 10.335 0.112) 12.992 4.430 ( 3.959 13.638 -0.068) 14.201 4.755 ( -5.328 7.246 0.301) 9.000 5.039 ( 9.332 4.027 0.508) 10.176 5.168 ( 6.133 4.050 3.831) 8.288 5.414 ( 8.685 -2.799 -1.390) 9.230 5.540 ( 5.393 2.262 -3.554) 6.844 5.658 ( 1.686 0.013 -0.611) 1.794 5.712 ( 1.845 1.737 2.380) 3.477 11.184 ( 10.360 -10.603 0.369) 14.829 11.987 ( 24.079 -35.157 -0.343) 42.614 12.118 ( -19.067 -13.814 -1.396) 23.586 13.686 ( -28.694 -37.466 -0.477) 47.195 16.170 ( 16.727 31.621 -1.586) 35.808 16.760 ( -3.025 22.616 0.266) 22.819 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 1.869 0.679 1.427) 2.447 1.854 ( -0.168 0.026 2.269) 2.276 2.238 ( 5.247 7.060 1.206) 8.878 2.348 ( -5.490 6.663 1.867) 8.833 2.619 ( 11.212 2.319 -2.473) 11.713 2.690 ( 1.716 -2.361 0.049) 2.919 2.788 ( -0.886 -2.836 -2.258) 3.732 2.862 ( -4.318 0.283 -3.794) 5.755 3.285 ( 5.965 8.476 -0.833) 10.398 3.445 ( -8.758 9.277 -0.598) 12.772 4.527 ( 5.458 11.675 0.172) 12.889 4.642 ( -5.836 9.531 0.237) 11.178 5.185 ( 4.962 4.177 1.313) 6.618 5.232 ( 0.358 4.356 2.059) 4.831 5.561 ( 5.208 -2.329 -1.798) 5.981 5.608 ( 0.730 -0.204 -2.507) 2.619 5.691 ( 1.848 1.088 0.452) 2.192 5.723 ( -0.774 1.501 1.522) 2.273 11.434 ( 14.390 -11.669 -0.823) 18.545 11.753 ( -17.151 -12.913 -1.595) 21.528 12.516 ( 28.097 -39.589 -0.256) 48.547 13.099 ( -29.526 -39.937 -0.364) 49.667 16.459 ( 12.023 29.251 -0.737) 31.634 16.654 ( -7.514 26.195 -0.112) 27.252 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 11.756 11.756 -7.209) 18.122 1.725 ( 5.410 5.410 1.747) 7.848 1.808 ( 2.142 2.142 -1.546) 3.401 2.183 ( 8.163 8.163 -3.961) 12.205 2.284 ( 5.893 5.893 5.180) 9.812 2.539 ( -0.226 -0.226 -0.376) 0.494 2.830 ( -2.638 -2.638 -2.807) 4.669 2.832 ( 0.271 0.271 4.180) 4.198 3.201 ( 9.148 9.148 3.296) 13.351 3.982 ( 1.409 1.409 1.444) 2.461 4.610 ( 9.487 9.487 -0.027) 13.416 4.685 ( 11.516 11.516 1.230) 16.333 4.738 ( 3.568 3.568 0.706) 5.095 5.081 ( 2.776 2.776 -1.664) 4.264 5.082 ( 2.417 2.417 -0.225) 3.426 5.388 ( 5.246 5.246 -4.734) 8.800 5.600 ( 1.361 1.361 -0.672) 2.038 5.641 ( 3.036 3.036 3.879) 5.786 10.753 ( -5.724 -5.724 2.793) 8.563 11.187 ( -1.787 -1.787 -1.300) 2.842 12.588 ( -19.983 -19.983 1.640) 28.308 14.166 ( -29.523 -29.523 -0.459) 41.755 15.910 ( 27.402 27.402 -3.256) 38.888 16.950 ( 10.201 10.201 0.716) 14.444 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 1.390 0.983 0.026) 1.703 1.813 ( 3.560 3.982 1.357) 5.511 2.041 ( 14.528 11.426 -6.451) 19.576 2.310 ( 4.805 7.281 2.799) 9.161 2.459 ( 9.711 0.376 0.047) 9.718 2.567 ( 2.558 0.803 -3.070) 4.076 2.738 ( -3.622 1.525 0.158) 3.933 2.851 ( -0.003 -2.461 2.559) 3.550 3.329 ( 3.563 5.744 1.455) 6.914 3.934 ( -5.346 5.602 1.261) 7.845 4.678 ( 1.245 14.661 0.446) 14.721 4.899 ( 10.846 6.018 0.088) 12.403 4.936 ( 6.490 3.357 2.123) 7.609 5.094 ( 6.232 7.043 -0.299) 9.409 5.219 ( 6.584 -0.835 -0.865) 6.693 5.496 ( 5.218 4.275 -4.118) 7.903 5.634 ( 2.059 1.403 -0.854) 2.634 5.706 ( 3.137 2.782 3.114) 5.223 10.743 ( 4.405 -14.562 1.636) 15.301 11.215 ( 4.773 -10.395 -0.415) 11.446 12.183 ( -20.005 -18.557 -0.314) 27.288 13.557 ( -31.100 -34.608 -0.378) 46.531 16.394 ( 20.892 27.086 -2.137) 34.274 17.108 ( 5.496 14.248 0.784) 15.292 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 2.063 1.889 1.484) 3.166 1.868 ( 1.878 2.875 1.221) 3.645 2.272 ( 6.938 8.455 -2.314) 11.179 2.443 ( 9.127 5.766 1.542) 10.905 2.570 ( -2.082 2.757 -2.169) 4.079 2.592 ( 3.725 -1.037 0.719) 3.933 2.734 ( 1.152 -2.138 -3.243) 4.052 2.875 ( 3.278 1.499 2.437) 4.351 3.365 ( 1.241 5.475 0.038) 5.614 3.792 ( -8.356 6.769 0.084) 10.755 4.718 ( 2.744 14.576 0.247) 14.834 4.922 ( -2.739 8.975 0.663) 9.407 5.126 ( 9.557 4.193 0.619) 10.455 5.279 ( 6.727 7.116 0.807) 9.825 5.351 ( 8.021 -3.142 -0.534) 8.631 5.580 ( 2.707 1.701 -2.812) 4.258 5.682 ( 2.766 2.499 -0.439) 3.754 5.757 ( 1.730 2.495 2.061) 3.670 10.903 ( 10.765 -17.120 0.434) 20.228 11.396 ( 13.717 -22.400 0.209) 26.267 11.795 ( -18.419 -17.880 -0.962) 25.688 12.925 ( -31.523 -37.730 -0.244) 49.166 16.752 ( 14.883 25.810 -1.263) 29.820 17.170 ( 0.618 17.880 0.617) 17.901 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 1.737 2.421 1.646) 3.404 1.885 ( -0.250 2.511 1.359) 2.866 2.370 ( 4.283 5.983 1.393) 7.489 2.460 ( -4.467 4.468 1.458) 6.484 2.634 ( 3.765 -1.341 -0.982) 4.116 2.672 ( 1.426 0.090 0.028) 1.429 2.761 ( 5.986 1.505 -2.671) 6.725 2.894 ( -3.583 2.823 -1.320) 4.749 3.439 ( 6.814 6.529 -0.643) 9.459 3.611 ( -9.377 6.802 -0.744) 11.608 4.783 ( 3.573 13.290 0.307) 13.765 4.856 ( -3.593 11.311 0.435) 11.876 5.277 ( 5.228 4.450 0.424) 6.878 5.332 ( -0.294 4.986 0.247) 5.000 5.513 ( 6.437 -1.458 -0.340) 6.609 5.593 ( -1.566 -0.421 -1.276) 2.064 5.738 ( 2.441 3.065 0.128) 3.920 5.769 ( -0.550 2.702 1.077) 2.961 11.151 ( 13.605 -16.378 -0.392) 21.295 11.448 ( -16.071 -16.989 -0.849) 23.401 11.771 ( 23.352 -33.314 0.278) 40.685 12.308 ( -29.414 -37.926 0.000) 47.995 16.995 ( 9.426 23.752 -0.486) 25.559 17.133 ( -4.327 21.072 0.174) 21.512 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 2.315 2.315 1.338) 3.536 1.879 ( 2.673 2.673 1.106) 3.938 2.288 ( 12.126 12.126 -5.884) 18.131 2.429 ( 3.156 3.156 0.416) 4.482 2.506 ( 5.436 5.436 3.615) 8.496 2.606 ( 2.032 2.032 -5.319) 6.045 2.720 ( -2.381 -2.381 -1.373) 3.637 2.847 ( 2.332 2.332 5.788) 6.662 3.412 ( 2.605 2.605 1.128) 3.853 3.966 ( -2.120 -2.120 0.669) 3.072 4.944 ( 7.291 7.291 1.169) 10.377 4.974 ( 7.515 7.515 0.309) 10.632 5.070 ( 6.487 6.487 0.924) 9.220 5.181 ( 2.464 2.464 0.603) 3.537 5.292 ( 7.912 7.912 -2.372) 11.438 5.573 ( 3.162 3.162 -2.425) 5.087 5.679 ( 3.039 3.039 -0.832) 4.378 5.762 ( 2.643 2.643 2.530) 4.514 10.538 ( -4.607 -4.607 0.784) 6.562 11.081 ( -3.692 -3.692 0.535) 5.248 11.797 ( -19.371 -19.371 -0.495) 27.400 12.862 ( -34.366 -34.366 -0.178) 48.602 16.866 ( 19.961 19.961 -1.508) 28.270 17.343 ( 9.089 9.089 0.922) 12.886 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 2.657 2.883 1.520) 4.206 1.921 ( 1.540 2.285 0.953) 2.916 2.433 ( 2.135 6.547 -0.290) 6.892 2.524 ( 5.655 1.898 -1.775) 6.223 2.601 ( -1.954 0.698 -1.595) 2.618 2.640 ( 6.483 5.220 0.554) 8.342 2.694 ( 1.368 -0.578 -0.939) 1.757 2.936 ( 5.226 4.716 3.260) 7.758 3.451 ( 2.132 3.058 0.359) 3.745 3.869 ( -7.000 0.776 -0.559) 7.065 4.996 ( 2.072 12.566 0.420) 12.742 5.101 ( -0.676 8.438 0.762) 8.499 5.195 ( 9.466 2.817 0.421) 9.886 5.297 ( 6.432 -2.024 0.373) 6.753 5.446 ( 6.924 8.812 -1.483) 11.305 5.619 ( 1.304 2.309 -0.587) 2.716 5.745 ( 3.236 3.360 -0.833) 4.739 5.806 ( 1.635 2.291 1.717) 3.297 10.570 ( 7.383 -13.677 0.103) 15.542 11.065 ( 2.528 -11.988 1.128) 12.303 11.422 ( -17.602 -18.612 -0.222) 25.618 12.190 ( -32.090 -35.121 0.053) 47.574 17.199 ( 13.298 18.671 -0.866) 22.939 17.472 ( 3.750 12.174 0.782) 12.763 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 1.732 2.838 1.199) 3.535 1.937 ( -0.068 2.443 0.932) 2.616 2.471 ( 2.238 3.776 0.895) 4.479 2.526 ( -3.026 2.069 0.162) 3.669 2.614 ( 2.292 -0.370 -0.251) 2.335 2.651 ( -1.470 -1.239 -0.421) 1.968 2.855 ( 8.969 6.925 -0.356) 11.337 2.977 ( -2.295 5.604 0.720) 6.098 3.538 ( 6.899 3.184 -0.571) 7.620 3.705 ( -8.905 2.374 -1.094) 9.280 5.037 ( 2.012 11.515 0.477) 11.699 5.075 ( -1.653 9.997 0.722) 10.158 5.340 ( 4.669 1.613 -0.207) 4.944 5.377 ( 1.121 -0.584 -0.322) 1.305 5.562 ( 4.488 6.236 -0.020) 7.683 5.620 ( -1.301 3.373 0.286) 3.627 5.800 ( 2.027 2.883 -0.259) 3.534 5.822 ( -0.147 2.394 0.705) 2.500 10.799 ( 14.152 -17.391 -0.166) 22.422 11.095 ( -15.196 -17.427 -0.019) 23.122 11.210 ( 12.867 -22.582 1.123) 26.014 11.602 ( -25.536 -32.023 0.482) 40.961 17.404 ( 7.267 16.946 -0.212) 18.440 17.493 ( -1.663 14.783 0.375) 14.881 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 2.565 2.565 1.176) 3.814 1.959 ( 1.470 1.470 0.957) 2.289 2.497 ( 0.846 0.846 0.256) 1.223 2.578 ( 2.918 2.918 -0.481) 4.155 2.585 ( -1.829 -1.829 -1.875) 3.195 2.652 ( -0.680 -0.680 0.007) 0.962 2.833 ( 9.808 9.808 0.651) 13.886 3.052 ( 5.814 5.814 2.412) 8.568 3.497 ( 2.086 2.086 0.214) 2.957 3.829 ( -4.490 -4.490 -1.284) 6.478 5.184 ( 4.495 4.495 0.769) 6.404 5.236 ( 4.032 4.032 -1.106) 5.809 5.264 ( 3.820 3.820 1.566) 5.624 5.286 ( 3.064 3.064 1.249) 4.509 5.607 ( 6.669 6.669 -1.919) 9.625 5.670 ( 2.564 2.564 0.567) 3.670 5.806 ( 2.547 2.547 -0.681) 3.666 5.845 ( 1.468 1.468 1.187) 2.392 10.414 ( -1.260 -1.260 0.011) 1.782 10.887 ( -5.837 -5.837 1.681) 8.424 11.072 ( -15.841 -15.841 0.599) 22.411 11.532 ( -29.859 -29.859 0.290) 42.228 17.504 ( 11.806 11.806 -0.413) 16.701 17.658 ( 6.322 6.322 0.723) 8.970 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 1.259 2.068 0.948) 2.600 1.978 ( 0.312 1.615 0.928) 1.889 2.512 ( 0.989 0.538 0.067) 1.127 2.542 ( -1.974 -0.416 -0.588) 2.101 2.622 ( 1.385 1.002 0.208) 1.722 2.640 ( -0.611 0.109 0.286) 0.684 3.017 ( 7.745 8.690 0.715) 11.663 3.112 ( -0.939 7.235 1.244) 7.401 3.568 ( 5.615 0.153 -0.421) 5.633 3.706 ( -7.208 -2.097 -1.240) 7.609 5.226 ( 1.114 6.739 0.554) 6.853 5.243 ( -0.641 6.363 0.656) 6.429 5.355 ( 2.935 0.391 0.683) 3.039 5.361 ( 2.221 -0.117 1.028) 2.450 5.699 ( 2.404 6.363 -0.994) 6.874 5.710 ( 1.050 4.749 0.215) 4.868 5.846 ( 1.457 1.634 -0.238) 2.202 5.861 ( 0.049 1.414 0.373) 1.463 10.517 ( 10.807 -9.433 0.193) 14.346 10.784 ( -13.774 -12.679 0.819) 18.739 10.845 ( 2.373 -14.188 1.685) 14.484 11.034 ( -17.955 -24.312 0.808) 30.234 17.676 ( 5.479 10.229 0.052) 11.604 17.726 ( 0.481 8.440 0.459) 8.466 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 0.803 0.803 0.971) 1.494 2.000 ( 0.551 0.551 1.007) 1.273 2.515 ( 0.156 0.156 -0.038) 0.224 2.525 ( -0.852 -0.852 -0.259) 1.233 2.640 ( 0.613 0.613 0.259) 0.904 2.645 ( 0.109 0.109 0.323) 0.358 3.176 ( 6.244 6.244 0.701) 8.859 3.223 ( 2.307 2.307 0.687) 3.334 3.571 ( 1.195 1.195 -0.231) 1.706 3.635 ( -4.361 -4.361 -0.770) 6.215 5.301 ( 1.426 1.426 0.144) 2.022 5.310 ( 0.603 0.603 0.026) 0.853 5.376 ( 1.541 1.541 2.337) 3.196 5.381 ( 1.121 1.121 2.042) 2.585 5.787 ( 2.509 2.509 -0.545) 3.590 5.792 ( 2.383 2.383 -1.266) 3.601 5.866 ( 0.604 0.604 0.126) 0.864 5.876 ( -0.030 -0.030 0.067) 0.079 10.450 ( 3.013 3.013 0.667) 4.313 10.608 ( -6.328 -6.328 1.656) 9.101 10.641 ( -5.891 -5.891 1.729) 8.509 10.643 ( -12.319 -12.319 0.669) 17.434 17.817 ( 3.874 3.874 0.273) 5.485 17.833 ( 2.266 2.266 0.419) 3.232 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -0.000 -0.000 15.581) 15.581 0.738 ( 0.000 0.000 15.581) 15.581 1.393 ( -0.000 -0.000 32.067) 32.067 1.492 ( 0.000 0.000 -10.389) 10.389 1.492 ( -0.000 0.000 -10.389) 10.389 2.480 ( -0.000 -0.000 -18.810) 18.810 2.695 ( -0.000 -0.000 5.689) 5.689 2.695 ( 0.000 0.000 5.689) 5.689 3.163 ( 0.000 0.000 0.722) 0.722 3.479 ( -0.000 -0.000 -3.811) 3.811 3.479 ( -0.000 -0.000 -3.811) 3.811 3.720 ( 0.000 0.000 0.930) 0.930 3.720 ( 0.000 0.000 0.930) 0.930 5.063 ( 0.000 0.000 -0.085) 0.085 5.063 ( 0.000 0.000 -0.085) 0.085 5.217 ( 0.000 -0.000 -0.252) 0.252 5.719 ( 0.000 0.000 -0.163) 0.163 5.834 ( -0.000 -0.000 0.790) 0.790 11.188 ( -0.000 -0.000 -1.234) 1.234 11.286 ( 0.000 0.000 0.979) 0.979 11.286 ( 0.000 0.000 0.979) 0.979 15.994 ( 0.000 0.000 -0.188) 0.188 15.994 ( 0.000 0.000 -0.188) 0.188 16.898 ( -0.000 -0.000 0.698) 0.698 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 9.578 0.000 15.017) 17.812 0.908 ( 14.299 0.000 14.250) 20.187 1.434 ( 7.138 0.000 -3.338) 7.880 1.534 ( 4.460 0.000 -11.185) 12.041 1.644 ( 12.943 0.000 14.253) 19.253 2.398 ( -3.013 0.000 -8.584) 9.098 2.682 ( -1.238 0.000 5.460) 5.599 2.825 ( 7.842 0.000 0.582) 7.864 3.066 ( -5.563 0.000 -0.406) 5.578 3.490 ( 0.932 0.000 -3.561) 3.681 3.651 ( 14.391 0.000 -3.844) 14.896 3.722 ( 0.263 0.000 0.916) 0.953 3.983 ( 21.009 0.000 -4.038) 21.394 5.043 ( -2.014 0.000 -0.069) 2.015 5.044 ( -1.542 0.000 -0.271) 1.566 5.210 ( -0.747 0.000 -0.518) 0.909 5.662 ( -5.641 0.000 4.519) 7.228 5.740 ( -4.395 0.000 -0.370) 4.410 11.175 ( -1.181 0.000 -0.931) 1.504 11.374 ( 8.760 0.000 0.852) 8.802 12.008 ( 57.218 0.000 -7.680) 57.731 15.779 ( -36.539 0.000 6.098) 37.044 15.942 ( -5.126 0.000 -0.181) 5.129 16.343 ( -26.476 0.000 8.548) 27.822 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 7.695 0.000 8.521) 11.481 1.203 ( 13.155 0.000 12.001) 17.807 1.607 ( 8.077 0.000 -12.454) 14.844 1.688 ( 11.184 0.000 -11.448) 16.005 1.990 ( 18.400 0.000 11.184) 21.532 2.427 ( 6.736 0.000 -0.491) 6.754 2.646 ( -2.267 0.000 4.849) 5.352 2.926 ( 0.537 0.000 0.818) 0.978 2.998 ( -0.053 0.000 -2.631) 2.632 3.505 ( 0.224 0.000 -2.540) 2.550 3.741 ( 1.982 0.000 0.521) 2.049 4.005 ( 19.765 0.000 -2.470) 19.919 4.422 ( 21.546 0.000 -4.594) 22.030 4.983 ( -3.924 0.000 -0.028) 3.924 5.026 ( 0.321 0.000 -1.221) 1.262 5.191 ( -0.920 0.000 -0.668) 1.137 5.588 ( -0.832 0.000 5.202) 5.268 5.678 ( -2.290 0.000 0.424) 2.329 11.151 ( -0.909 0.000 -0.135) 0.919 11.631 ( 16.663 0.000 0.523) 16.671 13.115 ( 48.046 0.000 -5.685) 48.381 14.665 ( -56.377 0.000 11.887) 57.617 15.788 ( -10.174 0.000 -0.170) 10.175 16.184 ( -0.962 0.000 1.354) 1.661 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 12.234 0.000 -1.112) 12.285 1.415 ( 8.655 0.000 7.006) 11.135 1.756 ( 7.187 0.000 -6.169) 9.472 1.958 ( 14.128 0.000 -7.941) 16.207 2.242 ( 6.849 0.000 5.211) 8.606 2.599 ( -1.963 0.000 3.966) 4.425 2.675 ( 15.008 0.000 0.767) 15.028 2.884 ( -2.944 0.000 -0.048) 2.944 3.013 ( -0.165 0.000 -2.467) 2.472 3.487 ( -2.113 0.000 -0.993) 2.334 3.810 ( 4.937 0.000 -0.233) 4.943 4.402 ( 18.871 0.000 -1.167) 18.908 4.825 ( 18.118 0.000 -0.157) 18.118 4.887 ( -5.631 0.000 0.022) 5.631 5.071 ( 4.309 0.000 -2.889) 5.188 5.187 ( 0.993 0.000 -0.375) 1.061 5.612 ( 2.501 0.000 3.596) 4.380 5.650 ( -0.464 0.000 1.164) 1.253 11.153 ( 1.529 0.000 0.575) 1.633 12.032 ( 22.941 0.000 0.122) 22.941 13.523 ( -29.500 0.000 11.443) 31.641 14.101 ( 23.193 0.000 -9.221) 24.959 15.535 ( -15.045 0.000 -0.176) 15.046 16.169 ( -1.293 0.000 -0.026) 1.293 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 14.690 0.000 -5.152) 15.567 1.576 ( 7.723 0.000 3.367) 8.425 1.908 ( 8.098 0.000 -2.624) 8.512 2.176 ( 5.471 0.000 -4.082) 6.826 2.326 ( 2.344 0.000 7.544) 7.899 2.609 ( 4.496 0.000 2.006) 4.923 2.824 ( -2.776 0.000 0.452) 2.813 2.876 ( 2.383 0.000 -5.960) 6.418 3.009 ( 1.138 0.000 -1.666) 2.018 3.423 ( -4.252 0.000 -0.070) 4.253 3.933 ( 7.099 0.000 -0.475) 7.115 4.741 ( 14.719 0.000 0.686) 14.735 4.759 ( -7.044 0.000 0.060) 7.044 5.107 ( 8.211 0.000 5.649) 9.967 5.204 ( 8.709 0.000 -3.759) 9.485 5.265 ( 8.307 0.000 -2.833) 8.777 5.648 ( 0.798 0.000 0.647) 1.027 5.676 ( 2.813 0.000 2.206) 3.574 11.224 ( 5.765 0.000 0.639) 5.800 12.538 ( 27.078 0.000 -0.217) 27.079 12.877 ( -28.857 0.000 2.056) 28.930 14.659 ( 26.182 0.000 -3.865) 26.466 15.187 ( -19.593 0.000 -0.221) 19.595 16.116 ( -4.296 0.000 -0.431) 4.318 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 7.915 0.000 1.453) 8.048 1.803 ( 12.509 0.000 -1.866) 12.647 2.073 ( 7.304 0.000 -2.592) 7.750 2.170 ( -4.417 0.000 -1.047) 4.539 2.361 ( 2.353 0.000 7.350) 7.718 2.774 ( -2.411 0.000 -0.762) 2.528 2.778 ( 10.678 0.000 -0.164) 10.679 2.837 ( -3.480 0.000 -6.849) 7.682 3.003 ( -3.254 0.000 -2.802) 4.294 3.318 ( -6.167 0.000 0.156) 6.169 4.089 ( 8.297 0.000 -0.338) 8.304 4.607 ( -8.085 0.000 0.063) 8.085 4.992 ( 10.316 0.000 2.186) 10.545 5.194 ( 2.193 0.000 4.082) 4.634 5.388 ( 8.923 0.000 -3.229) 9.489 5.467 ( 9.317 0.000 -1.043) 9.376 5.663 ( 0.523 0.000 0.053) 0.526 5.722 ( 1.421 0.000 0.788) 1.625 11.389 ( 10.578 0.000 -0.156) 10.579 12.372 ( -22.010 0.000 -1.640) 22.072 13.104 ( 28.929 0.000 -0.414) 28.932 14.752 ( -23.603 0.000 -0.305) 23.605 15.128 ( 20.729 0.000 -1.954) 20.821 15.991 ( -8.211 0.000 -0.518) 8.227 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 7.960 0.000 0.439) 7.972 2.009 ( 8.095 0.000 3.689) 8.896 2.047 ( -7.226 0.000 -0.161) 7.228 2.123 ( -2.659 0.000 3.231) 4.185 2.487 ( 9.873 0.000 -3.070) 10.339 2.678 ( -7.685 0.000 -6.694) 10.191 2.817 ( 1.899 0.000 -1.922) 2.702 2.899 ( -5.747 0.000 -1.949) 6.069 2.991 ( 10.056 0.000 -0.340) 10.062 3.175 ( -8.137 0.000 -0.037) 8.137 4.261 ( 8.784 0.000 -0.134) 8.785 4.437 ( -8.687 0.000 0.006) 8.687 5.150 ( 5.333 0.000 2.398) 5.847 5.210 ( -0.822 0.000 2.714) 2.836 5.536 ( 5.460 0.000 -1.229) 5.596 5.589 ( 1.428 0.000 -0.161) 1.437 5.678 ( 2.059 0.000 -0.892) 2.244 5.725 ( -1.321 0.000 -0.645) 1.470 11.644 ( 14.718 0.000 -1.442) 14.789 11.974 ( -18.038 0.000 -2.326) 18.187 13.685 ( 28.693 0.000 -0.461) 28.696 14.245 ( -26.768 0.000 -0.403) 26.771 15.498 ( 16.311 0.000 -1.062) 16.346 15.785 ( -12.275 0.000 -0.647) 12.292 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 2.295 2.295 14.821) 15.172 0.996 ( 10.795 10.795 8.825) 17.633 1.557 ( 3.100 3.100 -9.287) 10.270 1.561 ( 7.121 7.121 -13.673) 16.982 1.759 ( 12.684 12.684 18.690) 25.905 2.389 ( 1.383 1.383 -3.477) 3.989 2.747 ( 2.295 2.295 4.642) 5.664 2.834 ( 2.766 2.766 -0.663) 3.968 2.945 ( -7.349 -7.349 1.614) 10.518 3.609 ( 5.224 5.224 -4.249) 8.523 3.692 ( 8.816 8.816 -2.605) 12.736 3.926 ( 8.385 8.385 0.765) 11.883 4.031 ( 11.888 11.888 -7.167) 18.276 5.017 ( -1.661 -1.661 -0.149) 2.353 5.040 ( -0.981 -0.981 -0.381) 1.439 5.204 ( -0.567 -0.567 -0.682) 1.053 5.620 ( -2.977 -2.977 5.457) 6.893 5.708 ( -2.504 -2.504 -0.438) 3.568 11.161 ( -1.283 -1.283 -0.608) 1.913 11.252 ( -1.711 -1.711 0.877) 2.573 12.666 ( 48.088 48.088 -8.120) 68.490 15.385 ( -41.866 -41.866 13.557) 60.739 15.787 ( -10.312 -10.312 -0.284) 14.586 16.300 ( 0.859 0.859 3.369) 3.581 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 7.663 -0.006 5.777) 9.597 1.280 ( 14.747 6.605 7.561) 17.840 1.638 ( 5.518 3.082 -9.920) 11.763 1.693 ( 7.420 0.399 -10.026) 12.479 2.059 ( 13.274 5.540 8.722) 16.822 2.517 ( 11.818 9.459 3.281) 15.489 2.721 ( -2.989 6.038 3.298) 7.501 2.833 ( -3.599 -8.157 1.361) 9.019 2.934 ( 4.368 -3.275 -1.061) 5.562 3.633 ( -0.283 11.274 -2.317) 11.513 3.965 ( 0.697 17.928 -0.970) 17.968 4.017 ( 19.513 1.582 -1.958) 19.674 4.424 ( 20.904 0.261 -4.667) 21.421 4.978 ( -2.785 -0.114 -0.240) 2.798 5.024 ( 0.415 -0.391 -1.160) 1.292 5.191 ( -0.496 0.051 -0.715) 0.871 5.588 ( 0.051 0.044 4.831) 4.831 5.659 ( -2.075 -1.709 0.431) 2.722 11.131 ( -1.268 -1.994 0.544) 2.425 11.367 ( 12.006 -16.811 0.069) 20.658 13.577 ( 36.305 33.271 0.227) 49.245 14.441 ( -42.137 -18.431 5.856) 46.363 15.552 ( -13.441 -17.647 -0.296) 22.185 16.352 ( 2.994 11.341 0.926) 11.766 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 13.667 1.219 -2.138) 13.887 1.506 ( 7.895 7.019 5.392) 11.860 1.751 ( 5.661 -0.326 -5.333) 7.784 1.926 ( 14.721 -1.812 -7.902) 16.806 2.252 ( 6.860 1.301 5.387) 8.819 2.656 ( -3.167 4.961 2.554) 6.416 2.779 ( -1.934 -8.029 0.768) 8.294 2.797 ( 12.808 10.058 2.001) 16.408 2.987 ( 1.381 -1.725 -1.387) 2.609 3.608 ( -2.398 10.912 -0.701) 11.194 3.994 ( 2.456 15.653 -1.075) 15.881 4.412 ( 18.946 1.191 -0.967) 19.008 4.816 ( 17.269 -0.981 0.334) 17.300 4.900 ( -4.413 1.443 -0.258) 4.650 5.076 ( 4.753 0.390 -2.579) 5.422 5.196 ( 1.443 1.030 -0.672) 1.896 5.611 ( 1.411 -0.640 2.479) 2.924 5.640 ( 0.736 -0.222 1.588) 1.765 11.126 ( 1.056 -2.857 1.011) 3.209 11.697 ( 20.302 -25.533 -0.210) 32.621 13.419 ( -34.795 -12.020 9.251) 37.957 14.482 ( 29.773 32.630 -7.492) 44.802 15.242 ( -17.523 -22.994 -0.383) 28.912 16.394 ( 0.927 16.350 0.195) 16.377 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 16.017 2.915 -4.742) 16.956 1.638 ( 5.902 5.042 2.397) 8.124 1.873 ( 6.466 -2.578 -2.172) 7.292 2.185 ( 8.930 0.925 -2.276) 9.262 2.362 ( 3.953 2.690 4.214) 6.373 2.624 ( 1.557 2.095 1.425) 2.974 2.748 ( -1.159 -6.245 0.677) 6.388 2.903 ( -1.631 0.673 -4.256) 4.607 3.054 ( 4.172 5.632 -0.316) 7.015 3.533 ( -4.996 9.982 -0.021) 11.163 4.068 ( 4.931 12.181 -0.757) 13.163 4.754 ( 14.532 1.334 0.651) 14.608 4.784 ( -5.982 2.540 -0.009) 6.499 5.106 ( 9.487 -0.214 5.787) 11.115 5.213 ( 8.422 0.593 -3.137) 9.007 5.275 ( 7.584 1.212 -3.301) 8.360 5.630 ( 1.029 -1.535 0.061) 1.849 5.685 ( 2.695 0.863 2.162) 3.561 11.186 ( 5.236 -3.826 0.859) 6.541 12.161 ( 25.406 -30.635 -0.345) 39.800 12.785 ( -27.567 -9.002 1.500) 29.039 14.849 ( -21.548 -27.325 -0.429) 34.801 15.042 ( 25.086 31.619 -3.433) 40.507 16.379 ( -2.591 20.077 -0.059) 20.243 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 5.805 1.947 1.024) 6.208 1.838 ( 11.826 2.929 0.172) 12.185 2.000 ( 5.818 -2.598 -2.941) 7.017 2.280 ( 1.779 6.352 -1.786) 6.834 2.389 ( 0.643 3.053 6.386) 7.108 2.734 ( -0.151 -3.665 0.420) 3.692 2.747 ( 8.062 -1.942 -1.971) 8.524 2.836 ( -4.009 -0.206 -5.365) 6.701 3.073 ( -1.538 6.312 -1.742) 6.726 3.411 ( -7.029 8.472 -0.135) 11.009 4.188 ( 6.814 9.264 -0.294) 11.504 4.645 ( -7.323 3.878 0.103) 8.288 5.008 ( 10.354 1.567 1.878) 10.639 5.209 ( 2.439 1.462 4.183) 5.058 5.393 ( 8.804 0.373 -2.954) 9.294 5.464 ( 8.970 -0.207 -1.342) 9.072 5.653 ( 1.081 -0.834 -0.514) 1.459 5.727 ( 1.214 0.613 1.118) 1.761 11.340 ( 10.069 -4.825 -0.010) 11.165 12.298 ( -21.417 -7.333 -1.604) 22.694 12.702 ( 28.096 -33.434 -0.444) 43.675 14.379 ( -25.145 -30.848 -0.461) 39.800 15.491 ( 19.818 29.940 -1.806) 35.950 16.286 ( -6.758 23.183 -0.190) 24.149 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 5.263 -1.195 1.269) 5.544 1.944 ( -1.217 -3.691 2.396) 4.566 2.123 ( 6.787 6.780 1.660) 9.736 2.244 ( -4.761 7.948 2.321) 9.551 2.505 ( 9.904 1.765 -2.986) 10.494 2.689 ( -6.588 1.164 -5.080) 8.400 2.782 ( 1.071 -2.771 -2.292) 3.753 2.830 ( -1.724 -4.385 -1.841) 5.059 3.098 ( 6.069 7.813 -0.710) 9.919 3.256 ( -8.282 7.310 -0.455) 11.056 4.335 ( 7.731 7.114 -0.022) 10.506 4.492 ( -7.830 5.393 0.086) 9.508 5.166 ( 5.348 1.583 2.128) 5.970 5.226 ( -0.855 1.636 2.566) 3.161 5.537 ( 5.143 -0.010 -1.635) 5.396 5.582 ( 1.610 -0.758 -0.665) 1.900 5.680 ( 2.277 0.295 -0.604) 2.374 5.726 ( -1.376 0.352 0.013) 1.420 11.586 ( 14.290 -5.729 -1.266) 15.447 11.908 ( -17.662 -6.487 -2.137) 18.936 13.277 ( 28.790 -34.263 -0.458) 44.755 13.846 ( -27.691 -33.278 -0.465) 43.295 15.843 ( 15.305 28.082 -0.937) 31.996 16.107 ( -11.047 25.849 -0.434) 28.114 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 8.263 8.263 -1.089) 11.736 1.463 ( 10.967 10.967 4.471) 16.141 1.703 ( 1.715 1.715 -6.898) 7.312 1.736 ( 6.146 6.146 -8.115) 11.891 2.178 ( 6.194 6.194 6.367) 10.830 2.683 ( -5.039 -5.039 2.254) 7.474 2.770 ( 12.673 12.673 5.585) 18.772 2.849 ( 2.201 2.201 3.042) 4.352 2.873 ( 1.014 1.014 -2.501) 2.883 3.842 ( 5.702 5.702 -1.355) 8.176 4.132 ( 12.340 12.340 -0.816) 17.470 4.299 ( 9.784 9.784 0.986) 13.871 4.477 ( 9.310 9.310 -5.349) 14.211 4.992 ( 0.820 0.820 -0.790) 1.403 5.007 ( -0.302 -0.302 -1.054) 1.137 5.198 ( 0.843 0.843 -0.845) 1.461 5.589 ( -0.205 -0.205 2.656) 2.671 5.632 ( -0.158 -0.158 1.462) 1.479 11.054 ( -4.626 -4.626 3.623) 7.478 11.185 ( -0.959 -0.959 -2.434) 2.786 13.670 ( -26.658 -26.658 13.640) 40.092 14.548 ( 31.827 31.827 -10.074) 46.124 15.167 ( -20.498 -20.498 -0.453) 28.992 16.562 ( 9.219 9.219 0.594) 13.052 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 14.545 8.686 -5.253) 17.737 1.651 ( 6.574 6.840 3.586) 10.142 1.750 ( 3.258 0.398 -3.338) 4.681 1.941 ( 14.062 4.060 -6.715) 16.103 2.302 ( 5.967 3.698 5.480) 8.906 2.622 ( -1.275 -5.719 1.698) 6.101 2.763 ( -4.478 3.293 -0.737) 5.607 2.907 ( 1.361 -0.876 0.438) 1.676 3.068 ( 10.724 10.911 3.290) 15.649 3.860 ( -2.371 12.134 0.243) 12.366 4.346 ( 0.513 17.733 -0.440) 17.746 4.468 ( 17.597 5.486 -0.765) 18.449 4.783 ( 16.178 -2.230 1.046) 16.364 4.952 ( -2.872 3.836 -0.791) 4.857 5.079 ( 5.703 -0.256 -1.648) 5.941 5.234 ( 2.989 2.909 -1.582) 4.461 5.584 ( 0.215 -1.240 -0.140) 1.266 5.659 ( 2.386 1.825 2.607) 3.977 11.012 ( 0.257 -9.715 2.996) 10.169 11.269 ( 9.237 -12.923 -1.712) 15.976 13.072 ( -29.376 -21.001 5.111) 36.471 14.728 ( -23.325 -27.352 -0.489) 35.950 15.192 ( 29.792 35.131 -5.038) 46.338 16.713 ( 5.672 14.587 0.473) 15.658 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 15.456 7.742 -4.586) 17.885 1.748 ( 4.198 5.450 1.968) 7.155 1.838 ( 5.736 -0.300 -1.734) 6.000 2.222 ( 11.693 3.093 -1.949) 12.251 2.417 ( 5.468 2.968 2.576) 6.734 2.620 ( 0.833 -5.060 1.108) 5.246 2.686 ( -2.375 2.327 -0.780) 3.415 2.899 ( -1.804 -0.211 -0.727) 1.956 3.210 ( 3.232 8.471 0.848) 9.106 3.769 ( -6.409 12.105 0.582) 13.710 4.364 ( 1.969 16.222 -0.470) 16.348 4.800 ( 14.353 3.525 0.444) 14.786 4.864 ( -3.874 5.371 -0.019) 6.622 5.093 ( 12.333 -1.148 4.790) 13.280 5.215 ( 7.416 -0.423 -1.624) 7.604 5.326 ( 6.305 3.867 -3.881) 8.352 5.604 ( 1.658 -0.631 -0.877) 1.979 5.712 ( 2.533 1.843 2.020) 3.727 11.058 ( 4.360 -9.872 1.623) 10.913 11.549 ( 18.206 -26.131 -0.736) 31.856 12.531 ( -24.423 -15.761 0.468) 29.071 14.229 ( -26.301 -33.045 -0.502) 42.237 15.725 ( 23.362 33.790 -2.785) 41.174 16.785 ( 1.379 19.120 0.422) 19.174 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 3.360 3.004 1.309) 4.693 1.870 ( 3.949 0.319 2.228) 4.545 2.045 ( 13.997 6.748 -4.032) 16.053 2.382 ( 5.772 4.252 -0.012) 7.169 2.472 ( -0.927 4.169 2.015) 4.723 2.654 ( 2.053 -3.712 0.374) 4.258 2.712 ( 4.205 -1.670 -2.271) 5.063 2.850 ( -2.776 1.950 -2.002) 3.939 3.222 ( -0.490 7.843 -0.622) 7.883 3.614 ( -8.760 10.564 -0.128) 13.724 4.429 ( 4.332 14.006 -0.049) 14.661 4.761 ( -5.433 7.491 0.212) 9.256 5.057 ( 10.326 3.337 1.086) 10.907 5.249 ( 3.557 2.292 3.751) 5.655 5.387 ( 9.023 -1.439 -0.818) 9.174 5.470 ( 6.932 1.280 -3.530) 7.884 5.645 ( 2.303 0.437 -0.679) 2.440 5.750 ( 1.022 1.693 1.336) 2.387 11.192 ( 9.001 -10.235 0.347) 13.635 11.980 ( 24.277 -34.889 -0.309) 42.505 12.087 ( -19.987 -13.522 -1.457) 24.175 13.676 ( -28.606 -37.316 -0.452) 47.021 16.136 ( 17.771 31.917 -1.570) 36.564 16.766 ( -3.298 23.066 0.265) 23.302 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 2.586 1.020 1.760) 3.290 1.900 ( -0.493 -0.657 2.091) 2.246 2.272 ( 7.934 7.541 2.234) 11.172 2.392 ( -4.497 6.331 1.874) 7.988 2.559 ( 10.156 3.447 -2.746) 11.071 2.691 ( 1.016 -1.892 0.067) 2.148 2.745 ( -1.009 -3.775 -1.833) 4.316 2.769 ( -6.033 2.839 -5.104) 8.397 3.268 ( 5.968 8.639 -0.727) 10.525 3.430 ( -9.175 9.193 -0.751) 13.010 4.530 ( 5.590 11.845 0.167) 13.098 4.647 ( -5.852 9.675 0.219) 11.309 5.214 ( 5.332 3.175 1.375) 6.356 5.274 ( -0.786 3.040 1.896) 3.668 5.529 ( 4.579 -0.991 -1.195) 4.835 5.562 ( 1.535 -0.903 -2.013) 2.688 5.697 ( 2.941 1.599 0.136) 3.351 5.746 ( -1.463 1.667 0.761) 2.345 11.416 ( 13.258 -11.146 -0.832) 17.341 11.718 ( -16.712 -12.211 -1.619) 20.761 12.511 ( 28.049 -39.216 -0.254) 48.215 13.091 ( -29.392 -39.666 -0.343) 49.370 16.443 ( 12.808 29.498 -0.728) 32.167 16.652 ( -8.053 26.531 -0.111) 27.727 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 13.694 13.694 -6.321) 20.371 1.767 ( 4.640 4.640 2.275) 6.945 1.777 ( 2.597 2.597 -1.404) 3.932 2.092 ( 10.428 10.428 -4.570) 15.440 2.391 ( 4.835 4.835 5.149) 8.559 2.548 ( -1.731 -1.731 0.970) 2.633 2.763 ( -2.613 -2.613 -3.677) 5.213 2.905 ( 0.585 0.585 2.854) 2.971 3.265 ( 7.586 7.586 2.763) 11.078 4.013 ( 2.120 2.120 1.396) 3.307 4.611 ( 10.606 10.606 0.131) 15.000 4.712 ( 10.959 10.959 1.325) 15.554 4.754 ( 5.234 5.234 0.723) 7.438 5.042 ( 2.276 2.276 -1.911) 3.743 5.076 ( 2.875 2.875 -0.304) 4.078 5.314 ( 4.921 4.921 -2.515) 7.400 5.579 ( 0.850 0.850 -1.093) 1.625 5.705 ( 2.557 2.557 2.316) 4.295 10.813 ( -6.809 -6.809 2.759) 10.016 11.159 ( -0.766 -0.766 -1.286) 1.681 12.623 ( -22.911 -22.911 1.655) 32.443 14.156 ( -29.451 -29.451 -0.459) 41.653 15.839 ( 28.855 28.855 -3.303) 40.940 16.965 ( 10.372 10.372 0.699) 14.685 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 5.211 4.090 0.787) 6.671 1.842 ( 3.062 3.585 1.373) 4.911 1.917 ( 14.109 10.290 -5.607) 18.341 2.314 ( 10.070 5.786 -1.927) 11.773 2.485 ( 4.316 3.788 2.752) 6.368 2.547 ( 1.591 -2.000 0.396) 2.586 2.704 ( -2.600 -0.529 -2.842) 3.888 2.909 ( -0.172 1.087 2.518) 2.748 3.358 ( 1.822 5.789 1.251) 6.197 3.961 ( -6.343 5.757 1.219) 8.652 4.689 ( 0.744 15.608 0.572) 15.636 4.903 ( 12.509 6.498 0.280) 14.099 4.979 ( 1.717 4.785 1.921) 5.434 5.088 ( 10.950 2.677 -0.143) 11.273 5.201 ( 6.702 -0.765 -0.769) 6.789 5.422 ( 5.517 5.414 -3.092) 8.326 5.615 ( 2.577 1.731 -0.892) 3.230 5.756 ( 2.343 2.424 1.816) 3.829 10.778 ( 3.080 -15.432 1.630) 15.820 11.206 ( 5.621 -9.295 -0.414) 10.870 12.176 ( -21.325 -19.094 -0.323) 28.626 13.549 ( -30.988 -34.412 -0.372) 46.310 16.348 ( 21.930 27.766 -2.141) 35.447 17.125 ( 5.462 14.530 0.780) 15.543 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 2.468 2.281 2.165) 3.997 1.892 ( 1.852 2.216 0.947) 3.040 2.220 ( 13.784 9.994 -2.547) 17.215 2.462 ( 5.847 3.470 -0.312) 6.807 2.532 ( -0.282 1.493 -0.686) 1.667 2.612 ( 3.836 0.308 1.115) 4.007 2.682 ( 0.447 -1.138 -2.103) 2.432 2.909 ( 0.040 3.678 1.109) 3.842 3.366 ( 0.260 6.090 0.060) 6.096 3.793 ( -9.653 6.504 -0.011) 11.640 4.724 ( 2.675 14.828 0.271) 15.070 4.935 ( -3.151 9.438 0.524) 9.964 5.138 ( 9.695 4.297 0.492) 10.616 5.298 ( 4.762 2.596 0.762) 5.477 5.347 ( 9.945 -1.600 0.350) 10.079 5.522 ( 4.002 3.728 -2.824) 6.155 5.675 ( 3.316 2.484 -0.251) 4.151 5.791 ( 0.960 2.269 1.269) 2.771 10.913 ( 9.612 -17.425 0.430) 19.905 11.400 ( 14.129 -21.432 0.208) 25.671 11.774 ( -18.614 -17.224 -0.991) 25.380 12.920 ( -31.316 -37.415 -0.219) 48.791 16.725 ( 15.759 26.194 -1.257) 30.595 17.183 ( 0.291 18.168 0.616) 18.180 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 1.354 2.071 1.747) 3.029 1.912 ( 0.114 1.736 1.218) 2.124 2.410 ( 5.420 5.824 2.599) 8.370 2.490 ( -3.075 3.342 1.061) 4.664 2.605 ( 6.396 -0.014 -1.864) 6.662 2.669 ( -0.512 -1.552 -0.420) 1.687 2.711 ( 5.842 3.785 -1.692) 7.164 2.861 ( -5.884 5.748 -1.724) 8.404 3.426 ( 6.250 6.654 -0.610) 9.149 3.594 ( -9.732 6.574 -0.832) 11.774 4.789 ( 3.663 13.394 0.263) 13.888 4.865 ( -3.734 11.554 0.349) 12.147 5.286 ( 4.962 3.528 0.424) 6.103 5.338 ( -0.294 2.823 0.269) 2.851 5.510 ( 5.527 0.012 0.095) 5.528 5.565 ( -0.072 1.501 -1.423) 2.069 5.742 ( 3.085 2.674 0.241) 4.090 5.788 ( -1.296 2.368 0.741) 2.800 11.142 ( 12.946 -16.055 -0.420) 20.629 11.429 ( -15.726 -16.135 -0.891) 22.548 11.777 ( 23.163 -32.503 0.300) 39.913 12.309 ( -29.096 -37.424 0.037) 47.404 16.985 ( 10.210 24.037 -0.480) 26.120 17.136 ( -4.933 21.341 0.176) 21.904 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 2.751 2.751 1.857) 4.311 1.903 ( 2.466 2.466 1.167) 3.678 2.176 ( 13.882 13.882 -4.968) 20.251 2.430 ( 4.845 4.845 -0.558) 6.874 2.531 ( 0.725 0.725 -2.107) 2.343 2.571 ( 4.220 4.220 3.091) 6.721 2.684 ( -0.984 -0.984 -2.270) 2.662 2.940 ( 2.186 2.186 3.435) 4.621 3.435 ( 2.028 2.028 1.006) 3.040 3.981 ( -3.366 -3.366 0.689) 4.809 4.972 ( 7.596 7.596 1.530) 10.850 4.982 ( 6.319 6.319 0.461) 8.949 5.097 ( 6.279 6.279 1.920) 9.085 5.193 ( 2.863 2.863 0.474) 4.076 5.230 ( 8.036 8.036 -3.716) 11.957 5.529 ( 4.891 4.891 -1.800) 7.148 5.667 ( 3.187 3.187 -0.476) 4.532 5.803 ( 2.140 2.140 1.548) 3.400 10.555 ( -5.461 -5.461 0.776) 7.761 11.092 ( -2.839 -2.839 0.546) 4.052 11.786 ( -19.249 -19.249 -0.495) 27.226 12.858 ( -34.147 -34.147 -0.178) 48.292 16.833 ( 20.638 20.638 -1.510) 29.226 17.363 ( 9.094 9.094 0.920) 12.894 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 2.372 2.413 1.654) 3.766 1.942 ( 1.365 2.314 0.913) 2.837 2.420 ( 8.159 9.010 -0.830) 12.184 2.504 ( 4.140 0.967 -0.328) 4.264 2.548 ( 0.352 0.553 -2.715) 2.793 2.646 ( 1.494 0.760 -0.225) 1.691 2.696 ( 4.348 4.546 0.740) 6.334 2.996 ( 2.634 4.980 2.405) 6.126 3.459 ( 1.239 3.151 0.372) 3.406 3.857 ( -8.140 -0.144 -0.579) 8.162 5.005 ( 1.814 12.771 0.416) 12.906 5.120 ( -0.798 8.401 1.113) 8.512 5.204 ( 8.815 2.409 0.403) 9.147 5.303 ( 5.524 -0.756 0.204) 5.579 5.412 ( 8.975 6.942 -1.644) 11.465 5.607 ( 2.623 4.340 -0.530) 5.099 5.735 ( 3.415 3.179 -0.296) 4.675 5.835 ( 0.902 2.001 1.127) 2.468 10.572 ( 6.811 -13.926 0.097) 15.503 11.090 ( 2.910 -11.153 1.134) 11.582 11.418 ( -17.253 -17.702 -0.235) 24.720 12.192 ( -31.769 -34.840 0.065) 47.150 17.180 ( 14.001 19.130 -0.865) 23.722 17.489 ( 3.448 12.234 0.782) 12.735 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 1.296 2.355 1.205) 2.946 1.956 ( 0.073 2.314 0.870) 2.473 2.494 ( 1.859 2.373 1.326) 3.294 2.527 ( -1.389 0.666 -0.124) 1.545 2.604 ( 3.229 0.638 -0.669) 3.359 2.644 ( -1.006 -0.430 -0.287) 1.131 2.850 ( 9.000 8.590 -0.110) 12.442 2.991 ( -3.958 7.121 0.594) 8.168 3.526 ( 5.929 3.262 -0.524) 6.787 3.681 ( -8.845 2.005 -1.116) 9.137 5.047 ( 2.225 11.796 0.405) 12.010 5.090 ( -1.939 10.368 0.678) 10.569 5.338 ( 4.173 1.579 -0.050) 4.462 5.370 ( 0.933 0.501 -0.308) 1.103 5.562 ( 5.456 5.018 -0.045) 7.413 5.625 ( -0.960 4.248 0.186) 4.359 5.797 ( 2.642 2.630 -0.043) 3.728 5.835 ( -0.999 2.125 0.525) 2.406 10.795 ( 14.176 -17.128 -0.199) 22.234 11.094 ( -15.236 -16.523 -0.069) 22.476 11.235 ( 12.432 -21.728 1.152) 25.060 11.613 ( -24.863 -31.535 0.529) 40.161 17.399 ( 7.951 17.239 -0.209) 18.985 17.501 ( -2.215 14.939 0.377) 15.107 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 2.202 2.202 1.145) 3.318 1.980 ( 1.469 1.469 0.988) 2.300 2.504 ( 0.533 0.533 0.449) 0.877 2.546 ( -0.559 -0.559 -1.815) 1.980 2.570 ( 4.278 4.278 -0.309) 6.057 2.649 ( 0.021 0.021 -0.213) 0.215 2.847 ( 9.421 9.421 0.693) 13.341 3.099 ( 4.620 4.620 2.035) 6.843 3.502 ( 1.730 1.730 0.291) 2.464 3.801 ( -4.971 -4.971 -1.350) 7.158 5.215 ( 4.347 4.347 2.283) 6.558 5.218 ( 4.742 4.742 -0.634) 6.735 5.286 ( 3.966 3.966 0.373) 5.621 5.306 ( 2.776 2.776 0.784) 4.004 5.563 ( 7.164 7.164 -2.198) 10.367 5.683 ( 2.938 2.938 0.586) 4.195 5.795 ( 2.749 2.749 -0.376) 3.906 5.866 ( 0.914 0.914 0.847) 1.545 10.414 ( -1.219 -1.219 0.008) 1.723 10.923 ( -5.501 -5.501 1.686) 7.960 11.085 ( -15.086 -15.086 0.597) 21.343 11.539 ( -29.603 -29.603 0.290) 41.866 17.495 ( 12.308 12.308 -0.413) 17.411 17.673 ( 6.141 6.141 0.725) 8.715 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 1.157 1.998 0.941) 2.493 1.998 ( 0.262 1.735 0.941) 1.991 2.513 ( 0.582 0.138 0.116) 0.609 2.529 ( -0.917 -0.362 -0.632) 1.171 2.627 ( 1.662 1.256 0.253) 2.099 2.646 ( -0.442 0.378 0.243) 0.630 3.032 ( 8.041 9.053 0.696) 12.129 3.137 ( -1.732 6.933 1.105) 7.231 3.560 ( 4.605 0.419 -0.369) 4.639 3.679 ( -6.602 -1.955 -1.281) 7.003 5.244 ( 1.179 7.370 1.075) 7.541 5.262 ( -0.419 6.251 1.304) 6.399 5.364 ( 3.185 1.518 0.066) 3.529 5.378 ( 1.835 0.647 0.435) 1.993 5.677 ( 3.898 5.661 -1.034) 6.951 5.715 ( 0.056 4.145 0.267) 4.154 5.842 ( 1.881 1.792 -0.148) 2.602 5.869 ( -0.648 1.149 0.344) 1.363 10.520 ( 11.180 -8.942 0.174) 14.317 10.801 ( -14.372 -11.810 0.763) 18.617 10.882 ( 1.989 -13.864 1.704) 14.109 11.052 ( -16.817 -24.137 0.862) 29.430 17.677 ( 5.962 10.495 0.053) 12.070 17.736 ( 0.106 8.462 0.460) 8.475 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.887 0.887 0.985) 1.595 2.022 ( 0.577 0.577 1.028) 1.312 2.514 ( 0.077 0.077 -0.021) 0.110 2.519 ( -0.439 -0.439 -0.273) 0.678 2.646 ( 0.613 0.613 0.286) 0.912 2.651 ( 0.053 0.053 0.292) 0.302 3.190 ( 5.926 5.926 0.590) 8.402 3.236 ( 1.829 1.829 0.532) 2.641 3.566 ( 1.066 1.066 -0.204) 1.522 3.618 ( -3.563 -3.563 -0.797) 5.102 5.327 ( 1.372 1.372 2.319) 3.023 5.330 ( 1.097 1.097 1.880) 2.437 5.404 ( 1.575 1.575 0.134) 2.232 5.404 ( 1.603 1.603 0.196) 2.276 5.765 ( 2.653 2.653 -1.239) 3.951 5.775 ( 1.528 1.528 -0.523) 2.223 5.868 ( 0.856 0.856 0.062) 1.213 5.879 ( -0.118 -0.118 0.210) 0.268 10.464 ( 3.491 3.491 0.634) 4.978 10.644 ( -6.023 -6.023 1.658) 8.678 10.658 ( -12.201 -12.201 0.667) 17.268 10.678 ( -6.106 -6.106 1.764) 8.813 17.823 ( 4.077 4.077 0.273) 5.772 17.842 ( 2.161 2.161 0.420) 3.085 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 -0.000) 0.000 1.354 ( -0.000 -0.000 -0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 -0.000) 0.000 2.757 ( 0.000 -0.000 0.000) 0.000 2.757 ( -0.000 -0.000 0.000) 0.000 3.170 ( -0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.729 ( -0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.062 ( -0.000 0.000 0.000) 0.000 5.215 ( 0.000 -0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.842 ( -0.000 -0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.296 ( 0.000 0.000 0.000) 0.000 11.296 ( 0.000 0.000 0.000) 0.000 15.992 ( 0.000 -0.000 0.000) 0.000 15.992 ( 0.000 0.000 0.000) 0.000 16.906 ( 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 15.683 0.000 0.000) 15.683 1.122 ( 16.170 0.000 0.000) 16.170 1.262 ( -6.746 0.000 -0.000) 6.746 1.371 ( 1.691 0.000 -0.000) 1.691 1.965 ( 8.179 0.000 0.000) 8.179 2.183 ( 5.573 0.000 -0.000) 5.573 2.741 ( -1.525 0.000 0.000) 1.525 2.839 ( 6.467 0.000 0.000) 6.467 3.064 ( -6.770 0.000 0.000) 6.770 3.451 ( 1.263 0.000 0.000) 1.263 3.611 ( 15.014 0.000 0.000) 15.014 3.730 ( 0.215 0.000 0.000) 0.215 3.949 ( 18.756 0.000 0.000) 18.756 5.041 ( -1.802 0.000 0.000) 1.802 5.042 ( -1.997 0.000 0.000) 1.997 5.204 ( -0.964 0.000 0.000) 0.964 5.705 ( -1.121 0.000 0.000) 1.121 5.735 ( -7.246 0.000 0.000) 7.246 11.164 ( -0.851 0.000 0.000) 0.851 11.383 ( 8.629 0.000 0.000) 8.629 11.945 ( 54.069 0.000 0.000) 54.069 15.826 ( -27.267 0.000 0.000) 27.267 15.940 ( -5.119 0.000 0.000) 5.119 16.423 ( -29.717 0.000 0.000) 29.717 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -1.319 0.000 0.000) 1.319 1.422 ( 3.317 0.000 0.000) 3.317 1.446 ( 14.387 0.000 -0.000) 14.387 1.476 ( 20.058 0.000 -0.000) 20.058 2.141 ( 8.734 0.000 0.000) 8.734 2.387 ( 14.135 0.000 -0.000) 14.135 2.697 ( -2.736 0.000 0.000) 2.736 2.950 ( 3.735 0.000 0.000) 3.735 2.955 ( -4.165 0.000 -0.000) 4.165 3.478 ( 1.019 0.000 0.000) 1.019 3.746 ( 1.634 0.000 0.000) 1.634 3.980 ( 20.495 0.000 0.000) 20.495 4.381 ( 22.710 0.000 0.000) 22.710 4.983 ( -3.898 0.000 0.000) 3.898 5.012 ( -0.496 0.000 0.000) 0.496 5.184 ( -0.713 0.000 0.000) 0.713 5.643 ( -1.608 0.000 -0.000) 1.608 5.679 ( -1.338 0.000 0.000) 1.338 11.148 ( -0.449 0.000 0.000) 0.449 11.637 ( 16.454 0.000 0.000) 16.454 13.065 ( 52.053 0.000 0.000) 52.053 14.778 ( -60.834 0.000 0.000) 60.834 15.787 ( -10.170 0.000 0.000) 10.170 16.197 ( -2.223 0.000 0.000) 2.223 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 8.012 0.000 0.000) 8.012 1.504 ( 4.829 0.000 0.000) 4.829 1.689 ( 10.368 0.000 0.000) 10.368 1.862 ( 17.484 0.000 0.000) 17.484 2.301 ( 6.957 0.000 0.000) 6.957 2.640 ( -2.596 0.000 0.000) 2.596 2.681 ( 12.787 0.000 0.000) 12.787 2.886 ( -2.992 0.000 0.000) 2.992 2.981 ( -0.180 0.000 -0.000) 0.180 3.476 ( -1.376 0.000 0.000) 1.376 3.808 ( 4.642 0.000 0.000) 4.642 4.392 ( 19.731 0.000 0.000) 19.731 4.822 ( 20.648 0.000 0.000) 20.648 4.887 ( -5.606 0.000 0.000) 5.606 5.039 ( 3.514 0.000 0.000) 3.514 5.185 ( 0.837 0.000 0.000) 0.837 5.652 ( 1.887 0.000 -0.000) 1.887 5.658 ( -0.590 0.000 0.000) 0.590 11.159 ( 1.783 0.000 0.000) 1.783 12.034 ( 22.732 0.000 0.000) 22.732 13.683 ( -46.716 0.000 0.000) 46.716 13.965 ( 37.915 0.000 -0.000) 37.915 15.533 ( -15.057 0.000 0.000) 15.057 16.168 ( -1.641 0.000 0.000) 1.641 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 14.614 0.000 0.000) 14.614 1.614 ( 6.158 0.000 0.000) 6.158 1.880 ( 8.803 0.000 0.000) 8.803 2.131 ( 7.740 0.000 0.000) 7.740 2.412 ( 3.998 0.000 0.000) 3.998 2.630 ( 3.038 0.000 0.000) 3.038 2.805 ( -1.177 0.000 -0.000) 1.177 2.830 ( -2.549 0.000 0.000) 2.549 2.990 ( 1.435 0.000 0.000) 1.435 3.422 ( -3.966 0.000 0.000) 3.966 3.928 ( 7.108 0.000 0.000) 7.108 4.752 ( 15.802 0.000 0.000) 15.802 4.760 ( -7.031 0.000 0.000) 7.031 5.156 ( 7.631 0.000 0.000) 7.631 5.192 ( 15.925 0.000 -0.000) 15.925 5.215 ( 2.299 0.000 0.000) 2.299 5.656 ( 0.291 0.000 0.000) 0.291 5.698 ( 2.268 0.000 0.000) 2.268 11.231 ( 5.576 0.000 0.000) 5.576 12.536 ( 26.930 0.000 0.000) 26.930 12.900 ( -32.120 0.000 0.000) 32.120 14.617 ( 27.846 0.000 0.000) 27.846 15.184 ( -19.629 0.000 0.000) 19.629 16.111 ( -4.380 0.000 0.000) 4.380 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 7.150 0.000 0.000) 7.150 1.787 ( 16.022 0.000 0.000) 16.022 2.041 ( 7.051 0.000 0.000) 7.051 2.158 ( -3.551 0.000 0.000) 3.551 2.462 ( 1.138 0.000 0.000) 1.138 2.713 ( -6.443 0.000 -0.000) 6.443 2.777 ( 10.218 0.000 0.000) 10.218 2.791 ( -0.971 0.000 0.000) 0.971 2.976 ( -3.377 0.000 0.000) 3.377 3.320 ( -6.184 0.000 0.000) 6.184 4.085 ( 8.408 0.000 0.000) 8.408 4.607 ( -8.097 0.000 0.000) 8.097 5.018 ( 10.584 0.000 0.000) 10.584 5.235 ( 1.172 0.000 0.000) 1.172 5.355 ( 9.634 0.000 0.000) 9.634 5.455 ( 10.151 0.000 0.000) 10.151 5.664 ( 0.273 0.000 0.000) 0.273 5.729 ( 0.595 0.000 0.000) 0.595 11.387 ( 9.972 0.000 0.000) 9.972 12.355 ( -23.040 0.000 0.000) 23.040 13.099 ( 28.866 0.000 0.000) 28.866 14.749 ( -23.656 0.000 0.000) 23.656 15.107 ( 21.393 0.000 0.000) 21.393 15.985 ( -8.243 0.000 0.000) 8.243 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 7.558 0.000 0.000) 7.558 2.045 ( -6.917 0.000 0.000) 6.917 2.066 ( 10.157 0.000 -0.000) 10.157 2.142 ( 2.004 0.000 0.000) 2.004 2.480 ( 1.798 0.000 0.000) 1.798 2.573 ( -6.909 0.000 -0.000) 6.909 2.802 ( 2.197 0.000 0.000) 2.197 2.879 ( -5.188 0.000 0.000) 5.188 2.988 ( 10.172 0.000 0.000) 10.172 3.174 ( -8.300 0.000 0.000) 8.300 4.260 ( 8.880 0.000 0.000) 8.880 4.438 ( -8.738 0.000 0.000) 8.738 5.175 ( 5.244 0.000 0.000) 5.244 5.237 ( -1.201 0.000 0.000) 1.201 5.526 ( 6.636 0.000 0.000) 6.636 5.589 ( 1.971 0.000 0.000) 1.971 5.668 ( 1.202 0.000 0.000) 1.202 5.716 ( -1.965 0.000 0.000) 1.965 11.629 ( 14.045 0.000 0.000) 14.045 11.948 ( -17.872 0.000 0.000) 17.872 13.681 ( 28.701 0.000 0.000) 28.701 14.240 ( -26.816 0.000 0.000) 26.816 15.487 ( 16.637 0.000 0.000) 16.637 15.778 ( -12.405 0.000 0.000) 12.405 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 8.444 8.444 0.000) 11.941 1.161 ( -6.007 -6.007 0.000) 8.495 1.337 ( 12.151 12.151 -0.000) 17.184 1.438 ( 3.815 3.815 0.000) 5.395 2.027 ( 5.664 5.664 0.000) 8.010 2.272 ( 9.188 9.188 -0.000) 12.994 2.796 ( 1.811 1.811 0.000) 2.562 2.834 ( 1.927 1.927 0.000) 2.726 2.962 ( -7.048 -7.048 0.000) 9.967 3.563 ( 5.656 5.656 0.000) 7.999 3.665 ( 9.424 9.424 0.000) 13.328 3.934 ( 8.342 8.342 0.000) 11.797 3.968 ( 10.493 10.493 0.000) 14.839 5.015 ( -1.772 -1.772 0.000) 2.506 5.036 ( -1.131 -1.131 0.000) 1.599 5.196 ( -0.684 -0.684 0.000) 0.967 5.685 ( -3.515 -3.515 -0.000) 4.971 5.690 ( -1.410 -1.410 0.000) 1.994 11.148 ( -0.983 -0.983 0.000) 1.390 11.268 ( -1.767 -1.767 0.000) 2.499 12.595 ( 48.696 48.696 0.000) 68.867 15.506 ( -39.156 -39.156 0.000) 55.375 15.784 ( -10.357 -10.357 0.000) 14.648 16.334 ( -1.578 -1.578 0.000) 2.232 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.936 -3.812 0.000) 3.925 1.402 ( 18.360 1.142 0.000) 18.395 1.508 ( 3.341 6.149 -0.000) 6.998 1.554 ( 9.707 3.698 0.000) 10.388 2.166 ( 7.610 2.676 0.000) 8.067 2.535 ( 15.417 13.198 0.000) 20.295 2.757 ( -3.247 5.064 0.000) 6.016 2.847 ( -4.178 -8.001 0.000) 9.026 2.923 ( 3.838 -2.583 -0.000) 4.627 3.607 ( 0.736 11.521 0.000) 11.545 3.950 ( 1.816 16.736 0.000) 16.834 4.000 ( 18.831 2.899 0.000) 19.053 4.382 ( 22.428 0.127 0.000) 22.429 4.975 ( -2.685 -0.357 0.000) 2.709 5.011 ( -0.375 -0.308 0.000) 0.485 5.184 ( -0.292 0.032 0.000) 0.294 5.641 ( -0.503 0.007 -0.000) 0.504 5.657 ( -1.663 -2.016 0.000) 2.614 11.133 ( -0.628 -1.374 0.000) 1.511 11.371 ( 11.521 -17.074 0.000) 20.598 13.581 ( 46.052 40.572 0.000) 61.375 14.499 ( -53.314 -26.274 0.000) 59.437 15.549 ( -13.482 -17.792 0.000) 22.323 16.360 ( 2.417 11.130 0.000) 11.389 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 10.453 -0.180 0.000) 10.454 1.580 ( 3.912 6.061 0.000) 7.214 1.693 ( 8.838 0.572 0.000) 8.857 1.827 ( 18.311 -1.846 0.000) 18.404 2.313 ( 6.626 1.409 0.000) 6.775 2.679 ( -3.423 4.048 0.000) 5.302 2.788 ( -2.021 -7.752 0.000) 8.011 2.817 ( 9.344 10.237 0.000) 13.861 2.972 ( 2.156 -0.121 -0.000) 2.159 3.600 ( -1.729 11.248 0.000) 11.380 3.982 ( 2.542 15.263 0.000) 15.473 4.404 ( 19.628 1.357 0.000) 19.674 4.818 ( 20.446 -0.528 0.000) 20.453 4.897 ( -4.883 1.167 0.000) 5.021 5.047 ( 4.088 0.712 0.000) 4.150 5.192 ( 1.129 0.776 0.000) 1.370 5.632 ( -0.667 -2.369 0.000) 2.462 5.660 ( 1.984 0.810 0.000) 2.143 11.135 ( 1.227 -2.366 0.000) 2.665 11.696 ( 20.135 -25.800 0.000) 32.727 13.525 ( -42.386 -14.970 0.000) 44.952 14.394 ( 35.012 34.959 0.000) 49.477 15.238 ( -17.566 -23.118 0.000) 29.034 16.396 ( 0.730 16.515 0.000) 16.531 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 16.266 2.872 0.000) 16.517 1.668 ( 4.914 4.610 0.000) 6.738 1.849 ( 7.036 -2.182 0.000) 7.366 2.148 ( 11.699 1.311 0.000) 11.772 2.421 ( 3.984 1.075 0.000) 4.126 2.636 ( 0.495 1.435 0.000) 1.518 2.757 ( -1.110 -6.088 0.000) 6.189 2.851 ( -3.389 2.488 -0.000) 4.204 3.051 ( 3.162 6.509 0.000) 7.236 3.532 ( -4.903 10.122 0.000) 11.247 4.060 ( 5.192 12.058 0.000) 13.128 4.763 ( 15.803 1.218 0.000) 15.850 4.784 ( -6.318 2.498 0.000) 6.794 5.175 ( 8.334 1.607 0.000) 8.487 5.186 ( 15.936 -0.771 -0.000) 15.955 5.224 ( 1.857 1.087 0.000) 2.152 5.631 ( 0.529 -2.125 0.000) 2.190 5.706 ( 2.250 0.820 0.000) 2.395 11.195 ( 4.979 -3.579 0.000) 6.132 12.157 ( 25.346 -30.737 0.000) 39.840 12.802 ( -30.287 -9.519 0.000) 31.748 14.844 ( -21.609 -27.468 0.000) 34.949 15.005 ( 26.425 32.006 0.000) 41.505 16.379 ( -2.663 20.349 0.000) 20.522 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 6.170 1.913 0.000) 6.460 1.846 ( 16.670 5.411 0.000) 17.527 1.963 ( 3.616 -4.348 0.000) 5.655 2.260 ( 0.911 6.422 0.000) 6.487 2.472 ( 1.259 1.117 0.000) 1.683 2.718 ( 2.505 -0.290 0.000) 2.522 2.745 ( 0.091 -4.050 0.000) 4.051 2.764 ( -1.412 0.400 -0.000) 1.467 3.058 ( -1.437 6.948 0.000) 7.095 3.409 ( -7.179 8.298 0.000) 10.972 4.184 ( 7.014 9.333 0.000) 11.675 4.646 ( -7.316 3.915 0.000) 8.297 5.030 ( 10.616 1.228 0.000) 10.687 5.253 ( 0.988 1.655 0.000) 1.927 5.362 ( 9.337 0.803 0.000) 9.372 5.450 ( 10.148 -0.739 0.000) 10.175 5.647 ( 0.882 -1.266 0.000) 1.543 5.737 ( 0.642 0.834 0.000) 1.053 11.340 ( 9.458 -4.671 0.000) 10.549 12.281 ( -22.307 -7.284 0.000) 23.467 12.698 ( 28.101 -33.429 0.000) 43.671 14.374 ( -25.152 -30.917 0.000) 39.856 15.472 ( 20.422 30.052 0.000) 36.334 16.284 ( -6.842 23.434 0.000) 24.412 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 5.476 -0.725 0.000) 5.523 1.970 ( -2.770 -3.780 0.000) 4.686 2.148 ( 11.480 6.933 0.000) 13.411 2.260 ( -0.968 7.622 0.000) 7.683 2.495 ( 2.255 1.551 0.000) 2.737 2.603 ( -7.473 3.086 -0.000) 8.085 2.766 ( 2.001 -3.146 -0.000) 3.729 2.811 ( -1.160 -4.457 0.000) 4.605 3.091 ( 6.228 7.728 0.000) 9.925 3.251 ( -8.434 7.019 0.000) 10.973 4.335 ( 7.823 7.217 0.000) 10.644 4.493 ( -7.858 5.466 0.000) 9.572 5.189 ( 5.333 1.325 0.000) 5.495 5.252 ( -1.322 1.504 0.000) 2.002 5.522 ( 5.949 -0.340 0.000) 5.959 5.576 ( 1.519 -1.330 0.000) 2.019 5.672 ( 2.354 0.626 0.000) 2.436 5.725 ( -1.904 0.951 0.000) 2.128 11.573 ( 13.639 -5.549 0.000) 14.724 11.885 ( -17.471 -6.291 0.000) 18.569 13.272 ( 28.785 -34.224 0.000) 44.720 13.841 ( -27.691 -33.285 0.000) 43.297 15.833 ( 15.657 28.183 0.000) 32.240 16.103 ( -11.238 26.019 0.000) 28.342 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 4.405 4.405 0.000) 6.230 1.540 ( 12.268 12.268 -0.000) 17.350 1.620 ( 4.782 4.782 0.000) 6.763 1.626 ( 3.962 3.962 0.000) 5.604 2.249 ( 5.337 5.337 0.000) 7.548 2.708 ( -5.170 -5.170 0.000) 7.312 2.824 ( 3.400 3.400 0.000) 4.809 2.846 ( 9.810 9.810 -0.000) 13.873 2.880 ( 1.996 1.996 0.000) 2.823 3.826 ( 6.640 6.640 0.000) 9.391 4.124 ( 12.625 12.625 0.000) 17.855 4.309 ( 9.945 9.945 0.000) 14.065 4.424 ( 10.684 10.684 0.000) 15.109 4.983 ( 0.718 0.718 0.000) 1.016 4.996 ( -0.502 -0.502 0.000) 0.710 5.191 ( 0.812 0.812 0.000) 1.149 5.611 ( -2.209 -2.209 0.000) 3.124 5.651 ( 1.106 1.106 0.000) 1.564 11.090 ( -3.632 -3.632 0.000) 5.137 11.161 ( -1.761 -1.761 0.000) 2.490 13.837 ( -36.487 -36.487 0.000) 51.600 14.418 ( 39.902 39.902 -0.000) 56.430 15.162 ( -20.531 -20.531 0.000) 29.035 16.568 ( 9.133 9.133 0.000) 12.916 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 13.478 7.167 0.000) 15.265 1.702 ( 3.543 5.576 0.000) 6.607 1.715 ( 5.098 1.582 0.000) 5.338 1.856 ( 17.495 5.559 0.000) 18.357 2.364 ( 5.674 3.667 0.000) 6.755 2.642 ( -1.642 -5.931 0.000) 6.154 2.745 ( -4.718 1.072 -0.000) 4.838 2.915 ( 0.394 0.738 0.000) 0.837 3.102 ( 9.755 11.299 0.000) 14.928 3.862 ( -1.761 12.801 0.000) 12.921 4.340 ( 0.077 18.848 0.000) 18.848 4.461 ( 18.156 5.316 0.000) 18.918 4.794 ( 19.444 -1.972 0.000) 19.544 4.942 ( -3.229 3.486 0.000) 4.752 5.060 ( 5.454 0.355 0.000) 5.465 5.222 ( 2.246 2.360 0.000) 3.258 5.582 ( -0.437 -2.062 0.000) 2.108 5.685 ( 2.194 1.752 0.000) 2.807 11.043 ( -0.433 -8.548 0.000) 8.559 11.251 ( 9.848 -13.865 0.000) 17.007 13.128 ( -32.897 -23.238 0.000) 40.277 14.723 ( -23.345 -27.376 0.000) 35.978 15.137 ( 31.653 36.361 0.000) 48.208 16.718 ( 5.654 14.736 0.000) 15.783 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 17.765 8.398 0.000) 19.650 1.771 ( 3.617 5.120 0.000) 6.269 1.820 ( 5.076 -0.436 0.000) 5.095 2.189 ( 14.230 3.246 0.000) 14.596 2.461 ( 3.647 2.840 0.000) 4.623 2.633 ( 0.550 -5.486 0.000) 5.514 2.668 ( -2.199 0.832 -0.000) 2.351 2.891 ( -2.490 2.087 0.000) 3.248 3.219 ( 2.033 8.850 0.000) 9.081 3.775 ( -6.627 12.544 0.000) 14.187 4.359 ( 2.201 16.664 0.000) 16.808 4.806 ( 15.497 3.297 0.000) 15.844 4.864 ( -4.541 5.460 0.000) 7.102 5.151 ( 15.741 -2.849 0.000) 15.997 5.197 ( 7.280 0.293 0.000) 7.286 5.279 ( 3.646 4.471 0.000) 5.769 5.594 ( 1.536 -0.956 0.000) 1.809 5.732 ( 2.182 1.759 0.000) 2.803 11.075 ( 3.681 -9.352 0.000) 10.050 11.541 ( 18.545 -26.429 0.000) 32.286 12.536 ( -26.095 -16.310 0.000) 30.773 14.224 ( -26.292 -33.015 0.000) 42.205 15.695 ( 24.209 34.141 0.000) 41.853 16.789 ( 1.340 19.354 0.000) 19.401 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 3.587 3.462 0.000) 4.986 1.903 ( 2.773 -1.577 -0.000) 3.190 1.991 ( 17.921 8.802 0.000) 19.966 2.371 ( 3.738 4.538 0.000) 5.879 2.508 ( 1.262 2.217 0.000) 2.551 2.658 ( 1.809 -3.864 0.000) 4.266 2.688 ( 3.530 -1.899 0.000) 4.008 2.823 ( -4.365 4.524 -0.000) 6.287 3.217 ( -0.727 8.227 0.000) 8.259 3.612 ( -9.203 10.683 0.000) 14.101 4.428 ( 4.507 14.186 0.000) 14.885 4.763 ( -5.421 7.564 0.000) 9.306 5.069 ( 10.579 2.824 0.000) 10.949 5.288 ( 1.848 1.400 0.000) 2.318 5.398 ( 7.368 3.156 0.000) 8.015 5.413 ( 10.015 -2.901 0.000) 10.427 5.637 ( 2.622 0.673 0.000) 2.707 5.763 ( 0.709 1.715 0.000) 1.856 11.195 ( 8.340 -10.036 0.000) 13.049 11.977 ( 24.479 -34.856 0.000) 42.593 12.071 ( -20.567 -13.285 0.000) 24.484 13.672 ( -28.559 -37.238 0.000) 46.928 16.120 ( 18.294 32.060 0.000) 36.912 16.769 ( -3.435 23.290 0.000) 23.542 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 2.715 1.093 0.000) 2.926 1.923 ( -0.737 -1.011 0.000) 1.251 2.306 ( 11.274 8.228 0.000) 13.957 2.398 ( -0.278 5.729 0.000) 5.735 2.543 ( 3.971 3.009 0.000) 4.982 2.696 ( -8.229 5.263 0.000) 9.768 2.698 ( 1.969 -2.972 -0.000) 3.565 2.728 ( -0.696 -2.948 0.000) 3.030 3.261 ( 5.813 8.673 0.000) 10.441 3.422 ( -9.327 9.134 0.000) 13.054 4.532 ( 5.650 11.923 0.000) 13.194 4.649 ( -5.853 9.731 0.000) 11.356 5.229 ( 5.414 2.685 0.000) 6.043 5.294 ( -1.297 2.474 0.000) 2.794 5.519 ( 3.956 0.315 0.000) 3.969 5.539 ( 2.365 -2.063 0.000) 3.139 5.698 ( 3.345 1.913 0.000) 3.853 5.753 ( -1.741 1.834 0.000) 2.529 11.407 ( 12.689 -10.888 0.000) 16.720 11.701 ( -16.487 -11.867 0.000) 20.314 12.508 ( 28.032 -39.025 0.000) 48.049 13.087 ( -29.330 -39.524 0.000) 49.218 16.435 ( 13.196 29.621 0.000) 32.428 16.651 ( -8.321 26.700 0.000) 27.967 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 14.293 14.293 0.000) 20.213 1.762 ( 3.135 3.135 0.000) 4.434 1.795 ( 3.736 3.736 0.000) 5.284 2.040 ( 11.868 11.868 0.000) 16.784 2.451 ( 4.630 4.630 0.000) 6.547 2.561 ( -2.221 -2.221 0.000) 3.141 2.717 ( -2.885 -2.885 -0.000) 4.080 2.934 ( 0.700 0.700 0.000) 0.989 3.294 ( 6.893 6.893 0.000) 9.749 4.028 ( 2.489 2.489 0.000) 3.520 4.613 ( 10.986 10.986 0.000) 15.537 4.727 ( 11.003 11.003 0.000) 15.561 4.761 ( 6.216 6.216 0.000) 8.791 5.021 ( 1.875 1.875 0.000) 2.652 5.073 ( 3.151 3.151 0.000) 4.456 5.291 ( 4.403 4.403 0.000) 6.226 5.567 ( 0.692 0.692 0.000) 0.979 5.728 ( 2.346 2.346 0.000) 3.317 10.843 ( -7.351 -7.351 0.000) 10.396 11.145 ( -0.247 -0.247 0.000) 0.349 12.641 ( -24.395 -24.395 0.000) 34.500 14.152 ( -29.415 -29.415 0.000) 41.599 15.803 ( 29.619 29.619 0.000) 41.888 16.973 ( 10.468 10.468 0.000) 14.804 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 14.003 11.889 -0.000) 18.369 1.833 ( 3.632 1.605 0.000) 3.970 1.865 ( 6.224 5.080 0.000) 8.034 2.287 ( 11.457 6.296 0.000) 13.073 2.522 ( 1.147 1.782 0.000) 2.119 2.560 ( 2.893 -0.494 0.000) 2.934 2.663 ( -1.937 -0.982 -0.000) 2.171 2.935 ( -0.485 2.004 0.000) 2.061 3.371 ( 1.057 5.799 0.000) 5.895 3.974 ( -6.853 5.880 0.000) 9.030 4.696 ( 0.437 16.174 0.000) 16.180 4.906 ( 13.125 6.603 0.000) 14.693 4.998 ( -2.410 7.640 -0.000) 8.011 5.089 ( 15.657 -2.161 0.000) 15.806 5.193 ( 6.668 -0.475 0.000) 6.685 5.389 ( 5.178 6.145 0.000) 8.036 5.605 ( 2.898 1.958 0.000) 3.498 5.774 ( 2.084 2.320 0.000) 3.119 10.796 ( 2.427 -15.879 0.000) 16.064 11.202 ( 6.039 -8.728 0.000) 10.613 12.172 ( -21.992 -19.358 0.000) 29.298 13.545 ( -30.927 -34.317 0.000) 46.197 16.325 ( 22.456 28.107 0.000) 35.976 17.133 ( 5.447 14.672 0.000) 15.650 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 1.706 3.333 -0.000) 3.745 1.896 ( 2.397 0.733 0.000) 2.506 2.191 ( 17.042 10.935 0.000) 20.248 2.449 ( 4.160 3.350 0.000) 5.341 2.534 ( 0.716 -0.376 0.000) 0.808 2.629 ( 3.314 1.738 0.000) 3.743 2.656 ( 0.959 -1.195 -0.000) 1.532 2.920 ( -1.354 4.890 0.000) 5.074 3.367 ( -0.173 6.338 0.000) 6.341 3.793 ( -10.322 6.437 0.000) 12.164 4.727 ( 2.604 14.964 0.000) 15.189 4.940 ( -3.309 9.701 0.000) 10.250 5.143 ( 9.811 4.215 0.000) 10.678 5.304 ( 3.865 0.268 -0.000) 3.875 5.357 ( 10.822 -1.607 0.000) 10.941 5.489 ( 4.398 5.478 0.000) 7.025 5.673 ( 3.644 2.617 0.000) 4.486 5.804 ( 0.697 2.223 0.000) 2.330 10.917 ( 9.031 -17.581 0.000) 19.765 11.403 ( 14.339 -20.942 0.000) 25.381 11.763 ( -18.720 -16.890 0.000) 25.213 12.918 ( -31.204 -37.261 0.000) 48.601 16.711 ( 16.199 26.384 0.000) 30.960 17.190 ( 0.127 18.312 0.000) 18.312 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.897 2.161 -0.000) 2.339 1.924 ( 0.467 1.038 0.000) 1.138 2.454 ( 6.041 5.747 -0.000) 8.338 2.486 ( 0.381 3.036 -0.000) 3.060 2.584 ( 5.734 0.149 0.000) 5.736 2.661 ( -1.138 -2.159 0.000) 2.441 2.699 ( 4.679 4.601 0.000) 6.562 2.841 ( -7.011 7.570 0.000) 10.317 3.419 ( 5.919 6.713 0.000) 8.950 3.585 ( -9.879 6.501 0.000) 11.826 4.792 ( 3.686 13.422 0.000) 13.919 4.868 ( -3.784 11.643 0.000) 12.243 5.290 ( 4.861 3.087 0.000) 5.758 5.341 ( -0.245 1.871 0.000) 1.887 5.514 ( 4.641 0.130 0.000) 4.643 5.548 ( 0.996 2.801 0.000) 2.972 5.745 ( 3.315 2.584 0.000) 4.203 5.796 ( -1.549 2.285 0.000) 2.760 11.137 ( 12.606 -15.902 0.000) 20.293 11.420 ( -15.554 -15.713 0.000) 22.109 11.781 ( 23.080 -32.088 0.000) 39.526 12.309 ( -28.937 -37.168 0.000) 47.104 16.980 ( 10.601 24.178 0.000) 26.400 17.138 ( -5.235 21.476 0.000) 22.105 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 2.503 2.503 -0.000) 3.540 1.916 ( 2.341 2.341 0.000) 3.310 2.121 ( 15.249 15.249 0.000) 21.566 2.419 ( 6.054 6.054 0.000) 8.562 2.515 ( -0.342 -0.342 0.000) 0.483 2.619 ( 3.904 3.904 0.000) 5.521 2.644 ( -0.615 -0.615 -0.000) 0.869 2.974 ( 2.179 2.179 0.000) 3.082 3.445 ( 1.791 1.791 0.000) 2.533 3.988 ( -3.990 -3.990 0.000) 5.643 4.987 ( 5.691 5.691 0.000) 8.048 4.990 ( 7.957 7.957 0.000) 11.253 5.137 ( 3.573 3.573 -0.000) 5.053 5.170 ( 10.497 10.497 0.000) 14.845 5.198 ( 3.027 3.027 0.000) 4.280 5.510 ( 5.592 5.592 0.000) 7.909 5.662 ( 3.378 3.378 0.000) 4.778 5.819 ( 1.987 1.987 0.000) 2.810 10.563 ( -5.883 -5.883 0.000) 8.320 11.098 ( -2.416 -2.416 0.000) 3.417 11.781 ( -19.187 -19.187 0.000) 27.135 12.856 ( -34.037 -34.037 0.000) 48.136 16.817 ( 20.978 20.978 0.000) 29.667 17.373 ( 9.097 9.097 0.000) 12.865 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 2.131 1.949 0.000) 2.888 1.951 ( 1.226 2.472 0.000) 2.759 2.411 ( 12.306 10.146 0.000) 15.950 2.503 ( 2.120 1.866 0.000) 2.824 2.518 ( 0.744 -0.566 -0.000) 0.935 2.642 ( 0.293 -0.113 0.000) 0.314 2.705 ( 5.181 5.481 0.000) 7.542 3.020 ( 1.728 5.212 0.000) 5.491 3.463 ( 0.836 3.225 0.000) 3.331 3.851 ( -8.729 -0.614 0.000) 8.750 5.009 ( 1.653 12.774 0.000) 12.880 5.134 ( -1.485 9.134 0.000) 9.254 5.208 ( 8.849 1.844 0.000) 9.040 5.305 ( 4.957 -0.031 0.000) 4.957 5.394 ( 10.418 5.601 0.000) 11.828 5.601 ( 3.167 5.327 0.000) 6.197 5.732 ( 3.485 3.094 0.000) 4.660 5.847 ( 0.648 1.918 0.000) 2.024 10.573 ( 6.523 -14.048 0.000) 15.489 11.102 ( 3.102 -10.737 0.000) 11.176 11.415 ( -17.090 -17.241 0.000) 24.275 12.192 ( -31.599 -34.706 0.000) 46.936 17.171 ( 14.354 19.358 0.000) 24.099 17.497 ( 3.298 12.264 0.000) 12.700 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 1.025 2.037 -0.000) 2.280 1.965 ( 0.182 2.347 0.000) 2.354 2.515 ( 0.576 0.647 0.000) 0.866 2.520 ( 0.074 0.570 -0.000) 0.575 2.596 ( 4.357 1.684 0.000) 4.671 2.641 ( -0.782 0.005 0.000) 0.782 2.849 ( 8.753 9.202 0.000) 12.700 2.997 ( -4.707 7.895 0.000) 9.192 3.520 ( 5.423 3.310 0.000) 6.353 3.669 ( -8.794 1.824 0.000) 8.981 5.051 ( 2.321 11.952 0.000) 12.176 5.097 ( -2.140 10.680 0.000) 10.892 5.337 ( 3.937 1.531 0.000) 4.224 5.367 ( 0.949 0.855 0.000) 1.277 5.561 ( 5.893 4.441 0.000) 7.379 5.627 ( -0.807 4.720 0.000) 4.788 5.797 ( 2.848 2.492 0.000) 3.785 5.840 ( -1.323 2.026 0.000) 2.419 10.793 ( 14.168 -16.990 0.000) 22.122 11.093 ( -15.269 -16.073 0.000) 22.169 11.247 ( 12.234 -21.307 0.000) 24.569 11.619 ( -24.516 -31.288 0.000) 39.749 17.397 ( 8.294 17.384 0.000) 19.261 17.505 ( -2.490 15.017 0.000) 15.222 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 2.012 2.012 0.000) 2.846 1.991 ( 1.466 1.466 0.000) 2.073 2.513 ( 0.077 0.077 0.000) 0.108 2.523 ( 0.257 0.257 0.000) 0.363 2.567 ( 4.986 4.986 0.000) 7.051 2.647 ( 0.342 0.342 0.000) 0.484 2.855 ( 9.234 9.234 0.000) 13.059 3.120 ( 4.135 4.135 0.000) 5.848 3.506 ( 1.569 1.569 0.000) 2.219 3.786 ( -5.226 -5.226 0.000) 7.391 5.212 ( 5.071 5.071 0.000) 7.172 5.252 ( 5.022 5.022 0.000) 7.102 5.278 ( 3.156 3.156 -0.000) 4.464 5.314 ( 2.650 2.650 0.000) 3.748 5.538 ( 7.552 7.552 0.000) 10.680 5.689 ( 3.135 3.135 0.000) 4.434 5.792 ( 2.762 2.762 -0.000) 3.907 5.875 ( 0.719 0.719 0.000) 1.017 10.414 ( -1.198 -1.198 0.000) 1.695 10.941 ( -5.332 -5.332 0.000) 7.541 11.091 ( -14.708 -14.708 0.000) 20.801 11.542 ( -29.475 -29.475 0.000) 41.683 17.490 ( 12.559 12.559 0.000) 17.761 17.681 ( 6.051 6.051 0.000) 8.558 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 1.119 1.972 0.000) 2.267 2.008 ( 0.230 1.807 0.000) 1.822 2.516 ( 0.210 -0.136 0.000) 0.250 2.521 ( -0.266 -0.229 0.000) 0.351 2.630 ( 1.756 1.391 0.000) 2.240 2.649 ( -0.291 0.478 0.000) 0.560 3.039 ( 8.153 9.191 0.000) 12.286 3.149 ( -2.075 6.765 0.000) 7.076 3.556 ( 4.064 0.551 0.000) 4.101 3.665 ( -6.263 -1.894 0.000) 6.543 5.256 ( 1.475 8.127 0.000) 8.260 5.280 ( -0.881 7.228 -0.000) 7.282 5.361 ( 3.525 1.074 0.000) 3.685 5.380 ( 1.615 0.538 0.000) 1.702 5.666 ( 4.704 5.316 0.000) 7.099 5.718 ( -0.442 3.886 0.000) 3.911 5.841 ( 2.089 1.820 -0.000) 2.771 5.872 ( -0.933 1.073 0.000) 1.422 10.522 ( 11.350 -8.695 0.000) 14.298 10.809 ( -14.701 -11.382 0.000) 18.592 10.900 ( 1.812 -13.701 0.000) 13.821 11.061 ( -16.217 -24.041 0.000) 29.000 17.678 ( 6.204 10.627 0.000) 12.305 17.741 ( -0.081 8.472 0.000) 8.473 ======================= 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 2.11e-04 2.11e-04 4.63e-04 4.63e-04 5.20e-05 5.20e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 0.935 0.935 0.000) 1.322 2.033 ( 0.588 0.588 0.000) 0.831 2.514 ( -0.006 -0.006 0.000) 0.009 2.516 ( -0.193 -0.193 0.000) 0.273 2.649 ( 0.591 0.591 0.000) 0.836 2.655 ( 0.049 0.049 0.000) 0.069 3.196 ( 5.737 5.737 0.000) 8.114 3.242 ( 1.593 1.593 0.000) 2.253 3.564 ( 0.980 0.980 0.000) 1.386 3.609 ( -3.142 -3.142 0.000) 4.443 5.362 ( 2.049 2.049 -0.000) 2.898 5.370 ( 1.233 1.233 0.000) 1.743 5.388 ( 1.722 1.722 -0.000) 2.435 5.394 ( 1.118 1.118 0.000) 1.581 5.752 ( 2.816 2.816 0.000) 3.983 5.770 ( 1.026 1.026 0.000) 1.451 5.869 ( 0.996 0.996 0.000) 1.409 5.881 ( -0.171 -0.171 0.000) 0.242 10.471 ( 3.715 3.715 0.000) 5.254 10.661 ( -5.870 -5.870 0.000) 8.301 10.665 ( -12.141 -12.141 0.000) 17.171 10.697 ( -6.199 -6.199 0.000) 8.766 17.826 ( 4.178 4.178 0.000) 5.908 17.847 ( 2.109 2.109 0.000) 2.982 =================== 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 10.0 418.440 418.440 386.766 0.000 0.000 0.000 3/24336 20.0 73.503 73.503 49.966 -0.000 0.000 0.000 3/24336 30.0 33.673 33.673 19.803 -0.000 0.000 0.000 3/24336 40.0 20.812 20.812 11.254 -0.000 0.000 0.000 3/24336 50.0 14.898 14.898 7.569 -0.000 -0.000 0.000 3/24336 60.0 11.674 11.674 5.624 -0.000 -0.000 0.000 3/24336 70.0 9.729 9.729 4.457 -0.000 -0.000 0.000 3/24336 80.0 8.476 8.476 3.691 -0.000 -0.000 0.000 3/24336 90.0 7.625 7.625 3.153 -0.000 -0.000 0.000 3/24336 100.0 7.020 7.020 2.757 -0.000 -0.000 0.000 3/24336 110.0 6.568 6.568 2.453 -0.000 -0.000 0.000 3/24336 120.0 6.215 6.215 2.213 -0.000 -0.000 0.000 3/24336 130.0 5.926 5.926 2.018 -0.000 -0.000 0.000 3/24336 140.0 5.681 5.681 1.857 -0.000 -0.000 0.000 3/24336 150.0 5.467 5.467 1.721 -0.000 0.000 0.000 3/24336 160.0 5.274 5.274 1.604 -0.000 0.000 0.000 3/24336 170.0 5.098 5.098 1.504 -0.000 0.000 0.000 3/24336 180.0 4.935 4.935 1.416 -0.000 0.000 0.000 3/24336 190.0 4.782 4.782 1.338 -0.000 0.000 0.000 3/24336 200.0 4.638 4.638 1.268 -0.000 0.000 0.000 3/24336 210.0 4.502 4.502 1.206 -0.000 0.000 0.000 3/24336 220.0 4.372 4.372 1.150 -0.000 0.000 0.000 3/24336 230.0 4.249 4.249 1.099 -0.000 0.000 0.000 3/24336 240.0 4.131 4.131 1.052 -0.000 0.000 0.000 3/24336 250.0 4.019 4.019 1.010 -0.000 0.000 0.000 3/24336 260.0 3.912 3.912 0.971 -0.000 0.000 0.000 3/24336 270.0 3.809 3.809 0.934 -0.000 0.000 0.000 3/24336 280.0 3.711 3.711 0.901 -0.000 0.000 0.000 3/24336 290.0 3.617 3.617 0.870 -0.000 0.000 0.000 3/24336 300.0 3.527 3.527 0.840 -0.000 0.000 0.000 3/24336 310.0 3.441 3.441 0.813 -0.000 0.000 0.000 3/24336 320.0 3.358 3.358 0.788 -0.000 0.000 0.000 3/24336 330.0 3.279 3.279 0.764 -0.000 0.000 0.000 3/24336 340.0 3.202 3.202 0.742 -0.000 0.000 0.000 3/24336 350.0 3.129 3.129 0.720 -0.000 0.000 0.000 3/24336 360.0 3.059 3.059 0.700 -0.000 0.000 0.000 3/24336 370.0 2.992 2.992 0.681 -0.000 0.000 0.000 3/24336 380.0 2.927 2.927 0.664 -0.000 0.000 0.000 3/24336 390.0 2.865 2.865 0.647 -0.000 0.000 0.000 3/24336 400.0 2.805 2.805 0.631 -0.000 0.000 0.000 3/24336 410.0 2.747 2.747 0.615 -0.000 0.000 0.000 3/24336 420.0 2.691 2.691 0.601 -0.000 0.000 0.000 3/24336 430.0 2.638 2.638 0.587 -0.000 0.000 0.000 3/24336 440.0 2.586 2.586 0.573 -0.000 0.000 0.000 3/24336 450.0 2.536 2.536 0.561 -0.000 0.000 0.000 3/24336 460.0 2.488 2.488 0.549 -0.000 0.000 0.000 3/24336 470.0 2.442 2.442 0.537 -0.000 0.000 0.000 3/24336 480.0 2.397 2.397 0.526 -0.000 0.000 0.000 3/24336 490.0 2.354 2.354 0.515 -0.000 0.000 0.000 3/24336 500.0 2.312 2.312 0.505 -0.000 0.000 0.000 3/24336 510.0 2.272 2.272 0.495 -0.000 0.000 0.000 3/24336 520.0 2.232 2.232 0.485 -0.000 0.000 0.000 3/24336 530.0 2.195 2.195 0.476 -0.000 0.000 0.000 3/24336 540.0 2.158 2.158 0.468 -0.000 0.000 0.000 3/24336 550.0 2.122 2.122 0.459 -0.000 0.000 0.000 3/24336 560.0 2.088 2.088 0.451 -0.000 0.000 0.000 3/24336 570.0 2.054 2.054 0.443 -0.000 0.000 0.000 3/24336 580.0 2.022 2.022 0.435 -0.000 0.000 0.000 3/24336 590.0 1.991 1.991 0.428 -0.000 0.000 0.000 3/24336 600.0 1.960 1.960 0.421 -0.000 0.000 0.000 3/24336 610.0 1.930 1.930 0.414 -0.000 0.000 0.000 3/24336 620.0 1.902 1.902 0.407 -0.000 0.000 0.000 3/24336 630.0 1.874 1.874 0.401 -0.000 0.000 0.000 3/24336 640.0 1.847 1.847 0.395 -0.000 0.000 0.000 3/24336 650.0 1.820 1.820 0.389 -0.000 0.000 0.000 3/24336 660.0 1.794 1.794 0.383 -0.000 0.000 0.000 3/24336 670.0 1.769 1.769 0.377 -0.000 0.000 0.000 3/24336 680.0 1.745 1.745 0.372 -0.000 0.000 0.000 3/24336 690.0 1.721 1.721 0.366 -0.000 0.000 0.000 3/24336 700.0 1.698 1.698 0.361 -0.000 0.000 0.000 3/24336 710.0 1.676 1.676 0.356 -0.000 0.000 0.000 3/24336 720.0 1.654 1.654 0.351 -0.000 0.000 0.000 3/24336 730.0 1.632 1.632 0.346 -0.000 0.000 0.000 3/24336 740.0 1.611 1.611 0.341 -0.000 0.000 0.000 3/24336 750.0 1.591 1.591 0.337 -0.000 0.000 0.000 3/24336 760.0 1.571 1.571 0.333 -0.000 0.000 0.000 3/24336 770.0 1.552 1.552 0.328 -0.000 0.000 0.000 3/24336 780.0 1.533 1.533 0.324 -0.000 0.000 0.000 3/24336 790.0 1.515 1.515 0.320 -0.000 0.000 0.000 3/24336 800.0 1.496 1.496 0.316 -0.000 0.000 0.000 3/24336 810.0 1.479 1.479 0.312 -0.000 0.000 0.000 3/24336 820.0 1.462 1.462 0.308 -0.000 0.000 0.000 3/24336 830.0 1.445 1.445 0.305 -0.000 0.000 0.000 3/24336 840.0 1.428 1.428 0.301 -0.000 0.000 0.000 3/24336 850.0 1.412 1.412 0.297 -0.000 0.000 0.000 3/24336 860.0 1.397 1.397 0.294 -0.000 0.000 0.000 3/24336 870.0 1.381 1.381 0.291 -0.000 0.000 0.000 3/24336 880.0 1.366 1.366 0.287 -0.000 0.000 0.000 3/24336 890.0 1.351 1.351 0.284 -0.000 0.000 0.000 3/24336 900.0 1.337 1.337 0.281 -0.000 0.000 0.000 3/24336 910.0 1.323 1.323 0.278 -0.000 0.000 0.000 3/24336 920.0 1.309 1.309 0.275 -0.000 0.000 0.000 3/24336 930.0 1.295 1.295 0.272 -0.000 0.000 0.000 3/24336 940.0 1.282 1.282 0.269 -0.000 0.000 0.000 3/24336 950.0 1.269 1.269 0.266 -0.000 0.000 0.000 3/24336 960.0 1.256 1.256 0.263 -0.000 0.000 0.000 3/24336 970.0 1.244 1.244 0.261 -0.000 0.000 0.000 3/24336 980.0 1.231 1.231 0.258 -0.000 0.000 0.000 3/24336 990.0 1.219 1.219 0.255 -0.000 0.000 0.000 3/24336 1000.0 1.207 1.207 0.253 -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 2026-01-07 23:18:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|