----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:54:19]------------------------- 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: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.038523805704726 0.000000000000000 0.000000000000000 b -2.519261902852363 4.363489613312941 0.000000000000000 c 0.000000000000000 0.000000000000000 5.406922280000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.79250713959893 15.999 2 O 0.66666666666667 0.33333333333333 0.20749286040107 15.999 *3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 *6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.038523805704726 0.000000000000000 0.000000000000000 b -2.519261902852363 4.363489613312941 0.000000000000000 c 0.000000000000000 0.000000000000000 5.406922280000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.79250713959893 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.20749286040107 15.999 > 2 *3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 4 5 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 5 *6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.115571417114177 0.000000000000000 0.000000000000000 b -7.557785708557089 13.090468839938824 0.000000000000000 c 0.000000000000000 0.000000000000000 10.813844560000000 Atomic positions (fractional): *1 O 0.11111111111111 0.22222222222222 0.39625356979946 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.39625356979946 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.39625356979946 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.39625356979946 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.39625356979946 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.39625356979946 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.39625356979946 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.39625356979946 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.39625356979946 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.89625356979946 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.89625356979946 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.89625356979946 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.89625356979946 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.89625356979946 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.89625356979946 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.89625356979946 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.89625356979946 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.89625356979946 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.10374643020054 15.999 > 2 20 O 0.55555555555556 0.11111111111111 0.10374643020054 15.999 > 2 21 O 0.88888888888889 0.11111111111111 0.10374643020054 15.999 > 2 22 O 0.22222222222222 0.44444444444444 0.10374643020054 15.999 > 2 23 O 0.55555555555556 0.44444444444444 0.10374643020054 15.999 > 2 24 O 0.88888888888889 0.44444444444444 0.10374643020054 15.999 > 2 25 O 0.22222222222222 0.77777777777778 0.10374643020054 15.999 > 2 26 O 0.55555555555556 0.77777777777778 0.10374643020054 15.999 > 2 27 O 0.88888888888889 0.77777777777778 0.10374643020054 15.999 > 2 28 O 0.22222222222222 0.11111111111111 0.60374643020054 15.999 > 2 29 O 0.55555555555556 0.11111111111111 0.60374643020054 15.999 > 2 30 O 0.88888888888889 0.11111111111111 0.60374643020054 15.999 > 2 31 O 0.22222222222222 0.44444444444444 0.60374643020054 15.999 > 2 32 O 0.55555555555556 0.44444444444444 0.60374643020054 15.999 > 2 33 O 0.88888888888889 0.44444444444444 0.60374643020054 15.999 > 2 34 O 0.22222222222222 0.77777777777778 0.60374643020054 15.999 > 2 35 O 0.55555555555556 0.77777777777778 0.60374643020054 15.999 > 2 36 O 0.88888888888889 0.77777777777778 0.60374643020054 15.999 > 2 *37 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 3 38 Cu 0.33333333333333 0.16666666666667 0.00000000000000 63.546 > 3 39 Cu 0.66666666666667 0.16666666666667 0.00000000000000 63.546 > 3 40 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 41 Cu 0.33333333333333 0.50000000000000 0.00000000000000 63.546 > 3 42 Cu 0.66666666666667 0.50000000000000 0.00000000000000 63.546 > 3 43 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 3 44 Cu 0.33333333333333 0.83333333333333 0.00000000000000 63.546 > 3 45 Cu 0.66666666666667 0.83333333333333 0.00000000000000 63.546 > 3 46 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 3 47 Cu 0.33333333333333 0.16666666666667 0.50000000000000 63.546 > 3 48 Cu 0.66666666666667 0.16666666666667 0.50000000000000 63.546 > 3 49 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 3 50 Cu 0.33333333333333 0.50000000000000 0.50000000000000 63.546 > 3 51 Cu 0.66666666666667 0.50000000000000 0.50000000000000 63.546 > 3 52 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 3 53 Cu 0.33333333333333 0.83333333333333 0.50000000000000 63.546 > 3 54 Cu 0.66666666666667 0.83333333333333 0.50000000000000 63.546 > 3 55 Cu 0.16666666666667 0.00000000000000 0.00000000000000 63.546 > 4 56 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 4 57 Cu 0.83333333333333 0.00000000000000 0.00000000000000 63.546 > 4 58 Cu 0.16666666666667 0.33333333333333 0.00000000000000 63.546 > 4 59 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 4 60 Cu 0.83333333333333 0.33333333333333 0.00000000000000 63.546 > 4 61 Cu 0.16666666666667 0.66666666666667 0.00000000000000 63.546 > 4 62 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 4 63 Cu 0.83333333333333 0.66666666666667 0.00000000000000 63.546 > 4 64 Cu 0.16666666666667 0.00000000000000 0.50000000000000 63.546 > 4 65 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 4 66 Cu 0.83333333333333 0.00000000000000 0.50000000000000 63.546 > 4 67 Cu 0.16666666666667 0.33333333333333 0.50000000000000 63.546 > 4 68 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 4 69 Cu 0.83333333333333 0.33333333333333 0.50000000000000 63.546 > 4 70 Cu 0.16666666666667 0.66666666666667 0.50000000000000 63.546 > 4 71 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 4 72 Cu 0.83333333333333 0.66666666666667 0.50000000000000 63.546 > 4 73 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 5 74 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 5 75 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 5 76 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 5 77 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 5 78 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 5 79 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 5 80 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 5 81 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 5 82 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 5 83 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 5 84 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 5 85 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 5 86 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 5 87 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 5 88 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 5 89 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 5 90 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 5 *91 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 6 92 Cs 0.33333333333333 0.00000000000000 0.25000000000000 132.905 > 6 93 Cs 0.66666666666667 0.00000000000000 0.25000000000000 132.905 > 6 94 Cs 0.00000000000000 0.33333333333333 0.25000000000000 132.905 > 6 95 Cs 0.33333333333333 0.33333333333333 0.25000000000000 132.905 > 6 96 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 6 97 Cs 0.00000000000000 0.66666666666667 0.25000000000000 132.905 > 6 98 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 6 99 Cs 0.66666666666667 0.66666666666667 0.25000000000000 132.905 > 6 100 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 6 101 Cs 0.33333333333333 0.00000000000000 0.75000000000000 132.905 > 6 102 Cs 0.66666666666667 0.00000000000000 0.75000000000000 132.905 > 6 103 Cs 0.00000000000000 0.33333333333333 0.75000000000000 132.905 > 6 104 Cs 0.33333333333333 0.33333333333333 0.75000000000000 132.905 > 6 105 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 6 106 Cs 0.00000000000000 0.66666666666667 0.75000000000000 132.905 > 6 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 6 108 Cs 0.66666666666667 0.66666666666667 0.75000000000000 132.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3429735 0.0000000 0.0000000 0.0000000 6.3429735 0.0000000 0.0000000 0.0000000 3.2875936 -------------------------- Born effective charges -------------------------- 1 O -1.4423590 -0.0000000 0.0000000 0.0000000 -1.4423590 -0.0000000 0.0000000 0.0000000 -1.0211130 2 O -1.4423590 -0.0000000 0.0000000 0.0000000 -1.4423590 -0.0000000 0.0000000 0.0000000 -1.0211130 3 Cu 0.8447412 0.5560604 -0.6915087 0.5560604 0.2026579 -0.3992427 -0.3611945 -0.2085357 0.1872436 4 Cu -0.1183837 -0.0000000 -0.0000000 0.0000000 1.1657828 0.7984855 0.0000000 0.4170715 0.1872436 5 Cu 0.8447412 -0.5560604 0.6915087 -0.5560604 0.2026579 -0.3992427 0.3611945 -0.2085357 0.1872436 6 Cs 1.3136193 0.0000000 0.0000000 0.0000000 1.3136193 -0.0000000 0.0000000 0.0000000 1.4804954 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 194 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (306, 297), data: False |-- (58, 55), data: True |-- (108, 106), data: True |-- (140, 136), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.170 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.179 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 194 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (306, 297), data: False |-- (58, 55), data: True |-- (108, 106), data: True |-- (140, 136), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zy) -0.00000000 (zy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:54:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:54:23]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.038523805704726 0.000000000000000 0.000000000000000 b -2.519261902852363 4.363489613312941 0.000000000000000 c 0.000000000000000 0.000000000000000 5.406922280000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.79250713959893 15.999 2 O 0.66666666666667 0.33333333333333 0.20749286040107 15.999 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.115571417114177 0.000000000000000 0.000000000000000 b -7.557785708557089 13.090468839938824 0.000000000000000 c 0.000000000000000 0.000000000000000 10.813844560000000 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.39625356979946 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.39625356979946 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.39625356979946 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.39625356979946 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.39625356979946 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.39625356979946 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.39625356979946 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.39625356979946 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.39625356979946 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.89625356979946 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.89625356979946 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.89625356979946 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.89625356979946 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.89625356979946 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.89625356979946 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.89625356979946 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.89625356979946 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.89625356979946 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.10374643020054 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.10374643020054 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.10374643020054 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.10374643020054 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.10374643020054 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.10374643020054 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.10374643020054 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.10374643020054 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.10374643020054 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.60374643020054 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.60374643020054 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.60374643020054 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.60374643020054 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.60374643020054 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.60374643020054 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.60374643020054 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.60374643020054 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.60374643020054 15.999 > 19 37 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.33333333333333 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.66666666666667 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.33333333333333 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.66666666666667 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.33333333333333 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.66666666666667 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.33333333333333 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.66666666666667 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.33333333333333 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.66666666666667 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.33333333333333 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.66666666666667 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.16666666666667 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.83333333333333 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.16666666666667 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.83333333333333 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.16666666666667 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.83333333333333 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.16666666666667 0.00000000000000 0.50000000000000 63.546 > 55 65 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 55 66 Cu 0.83333333333333 0.00000000000000 0.50000000000000 63.546 > 55 67 Cu 0.16666666666667 0.33333333333333 0.50000000000000 63.546 > 55 68 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 55 69 Cu 0.83333333333333 0.33333333333333 0.50000000000000 63.546 > 55 70 Cu 0.16666666666667 0.66666666666667 0.50000000000000 63.546 > 55 71 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 55 72 Cu 0.83333333333333 0.66666666666667 0.50000000000000 63.546 > 55 73 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 73 75 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 73 76 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 73 78 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 73 79 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 73 80 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 73 81 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 73 82 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 73 83 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 73 84 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 73 85 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 73 86 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 73 87 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 73 88 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 73 89 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 73 90 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 73 91 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 91 92 Cs 0.33333333333333 0.00000000000000 0.25000000000000 132.905 > 91 93 Cs 0.66666666666667 0.00000000000000 0.25000000000000 132.905 > 91 94 Cs 0.00000000000000 0.33333333333333 0.25000000000000 132.905 > 91 95 Cs 0.33333333333333 0.33333333333333 0.25000000000000 132.905 > 91 96 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 91 97 Cs 0.00000000000000 0.66666666666667 0.25000000000000 132.905 > 91 98 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 91 99 Cs 0.66666666666667 0.66666666666667 0.25000000000000 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 91 101 Cs 0.33333333333333 0.00000000000000 0.75000000000000 132.905 > 91 102 Cs 0.66666666666667 0.00000000000000 0.75000000000000 132.905 > 91 103 Cs 0.00000000000000 0.33333333333333 0.75000000000000 132.905 > 91 104 Cs 0.33333333333333 0.33333333333333 0.75000000000000 132.905 > 91 105 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 91 106 Cs 0.00000000000000 0.66666666666667 0.75000000000000 132.905 > 91 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 91 108 Cs 0.66666666666667 0.66666666666667 0.75000000000000 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3429735 0.0000000 0.0000000 0.0000000 6.3429735 0.0000000 0.0000000 0.0000000 3.2875936 -------------------------- Born effective charges -------------------------- 1 O -1.4423590 -0.0000000 0.0000000 0.0000000 -1.4423590 -0.0000000 0.0000000 0.0000000 -1.0211130 2 O -1.4423590 -0.0000000 0.0000000 0.0000000 -1.4423590 -0.0000000 0.0000000 0.0000000 -1.0211130 3 Cu 0.8447412 0.5560604 -0.6915087 0.5560604 0.2026579 -0.3992427 -0.3611945 -0.2085357 0.1872436 4 Cu -0.1183837 -0.0000000 -0.0000000 0.0000000 1.1657828 0.7984855 0.0000000 0.4170715 0.1872436 5 Cu 0.8447412 -0.5560604 0.6915087 -0.5560604 0.2026579 -0.3992427 0.3611945 -0.2085357 0.1872436 6 Cs 1.3136193 0.0000000 0.0000000 0.0000000 1.3136193 -0.0000000 0.0000000 0.0000000 1.4804954 ---------------------------------------------------------------------------- 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zyy) -0.00000001 (zyy) -0.00000001 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (zy) -0.00000003 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:54:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:54:29]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.038523805704726 0.000000000000000 0.000000000000000 b -2.519261902852363 4.363489613312941 0.000000000000000 c 0.000000000000000 0.000000000000000 5.406922280000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.79250713959893 15.999 2 O 0.66666666666667 0.33333333333333 0.20749286040107 15.999 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.115571417114177 0.000000000000000 0.000000000000000 b -7.557785708557089 13.090468839938824 0.000000000000000 c 0.000000000000000 0.000000000000000 10.813844560000000 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.39625356979946 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.39625356979946 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.39625356979946 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.39625356979946 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.39625356979946 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.39625356979946 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.39625356979946 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.39625356979946 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.39625356979946 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.89625356979946 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.89625356979946 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.89625356979946 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.89625356979946 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.89625356979946 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.89625356979946 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.89625356979946 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.89625356979946 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.89625356979946 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.10374643020054 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.10374643020054 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.10374643020054 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.10374643020054 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.10374643020054 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.10374643020054 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.10374643020054 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.10374643020054 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.10374643020054 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.60374643020054 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.60374643020054 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.60374643020054 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.60374643020054 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.60374643020054 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.60374643020054 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.60374643020054 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.60374643020054 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.60374643020054 15.999 > 19 37 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.33333333333333 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.66666666666667 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.33333333333333 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.66666666666667 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.33333333333333 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.66666666666667 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.33333333333333 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.66666666666667 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.33333333333333 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.66666666666667 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.33333333333333 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.66666666666667 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.16666666666667 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.83333333333333 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.16666666666667 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.83333333333333 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.16666666666667 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.83333333333333 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.16666666666667 0.00000000000000 0.50000000000000 63.546 > 55 65 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 55 66 Cu 0.83333333333333 0.00000000000000 0.50000000000000 63.546 > 55 67 Cu 0.16666666666667 0.33333333333333 0.50000000000000 63.546 > 55 68 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 55 69 Cu 0.83333333333333 0.33333333333333 0.50000000000000 63.546 > 55 70 Cu 0.16666666666667 0.66666666666667 0.50000000000000 63.546 > 55 71 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 55 72 Cu 0.83333333333333 0.66666666666667 0.50000000000000 63.546 > 55 73 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 73 75 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 73 76 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 73 78 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 73 79 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 73 80 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 73 81 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 73 82 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 73 83 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 73 84 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 73 85 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 73 86 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 73 87 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 73 88 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 73 89 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 73 90 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 73 91 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 91 92 Cs 0.33333333333333 0.00000000000000 0.25000000000000 132.905 > 91 93 Cs 0.66666666666667 0.00000000000000 0.25000000000000 132.905 > 91 94 Cs 0.00000000000000 0.33333333333333 0.25000000000000 132.905 > 91 95 Cs 0.33333333333333 0.33333333333333 0.25000000000000 132.905 > 91 96 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 91 97 Cs 0.00000000000000 0.66666666666667 0.25000000000000 132.905 > 91 98 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 91 99 Cs 0.66666666666667 0.66666666666667 0.25000000000000 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 91 101 Cs 0.33333333333333 0.00000000000000 0.75000000000000 132.905 > 91 102 Cs 0.66666666666667 0.00000000000000 0.75000000000000 132.905 > 91 103 Cs 0.00000000000000 0.33333333333333 0.75000000000000 132.905 > 91 104 Cs 0.33333333333333 0.33333333333333 0.75000000000000 132.905 > 91 105 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 91 106 Cs 0.00000000000000 0.66666666666667 0.75000000000000 132.905 > 91 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 91 108 Cs 0.66666666666667 0.66666666666667 0.75000000000000 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3429735 0.0000000 0.0000000 0.0000000 6.3429735 0.0000000 0.0000000 0.0000000 3.2875936 -------------------------- Born effective charges -------------------------- 1 O -1.4423590 -0.0000000 0.0000000 0.0000000 -1.4423590 -0.0000000 0.0000000 0.0000000 -1.0211130 2 O -1.4423590 -0.0000000 0.0000000 0.0000000 -1.4423590 -0.0000000 0.0000000 0.0000000 -1.0211130 3 Cu 0.8447412 0.5560604 -0.6915087 0.5560604 0.2026579 -0.3992427 -0.3611945 -0.2085357 0.1872436 4 Cu -0.1183837 -0.0000000 -0.0000000 0.0000000 1.1657828 0.7984855 0.0000000 0.4170715 0.1872436 5 Cu 0.8447412 -0.5560604 0.6915087 -0.5560604 0.2026579 -0.3992427 0.3611945 -0.2085357 0.1872436 6 Cs 1.3136193 0.0000000 0.0000000 0.0000000 1.3136193 -0.0000000 0.0000000 0.0000000 1.4804954 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zyy) -0.00000001 (zyy) -0.00000001 (zyy) Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) --------------------------- 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 ... [ 11 11 9 ] 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: 0.84, Number of G-points: 303, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= 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 2.11e-04 0.00e+00 Number of triplets: 120 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 1.461 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 13.505 ( 0.000 0.000 0.000) 0.000 13.505 ( 0.000 0.000 0.000) 0.000 15.639 ( 0.000 0.000 0.000) 0.000 16.809 ( 0.000 0.000 0.000) 0.000 16.809 ( 0.000 0.000 0.000) 0.000 18.955 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.09 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 11.066 6.389 0.840) 12.806 0.366 ( 14.428 8.330 0.167) 16.661 0.678 ( 25.829 14.913 -0.188) 29.826 1.481 ( 1.571 0.907 0.468) 1.873 1.890 ( 7.005 4.044 0.222) 8.092 2.392 ( -1.144 -0.660 0.123) 1.326 3.234 ( 2.624 1.515 -0.003) 3.030 3.840 ( -3.034 -1.751 0.013) 3.503 3.861 ( -0.555 -0.320 -0.010) 0.641 5.867 ( -4.661 -2.691 0.000) 5.382 5.897 ( -2.694 -1.555 0.059) 3.111 7.498 ( -5.652 -3.263 0.082) 6.526 13.534 ( 2.431 1.404 -0.236) 2.817 13.564 ( 4.887 2.822 -0.339) 5.653 15.628 ( -0.887 -0.512 -0.032) 1.025 16.787 ( -1.800 -1.039 0.148) 2.084 17.313 ( -0.685 -0.396 -0.152) 0.806 18.919 ( -2.970 -1.715 0.312) 3.444 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.18 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 12.236 7.065 0.916) 14.159 0.680 ( 11.542 6.664 -0.179) 13.329 1.185 ( 15.638 9.029 0.437) 18.062 1.525 ( 1.767 1.020 0.910) 2.234 2.165 ( 15.601 9.007 0.582) 18.024 2.352 ( -1.989 -1.149 -0.009) 2.297 3.337 ( 6.110 3.527 -0.014) 7.055 3.738 ( -5.082 -2.934 0.050) 5.868 3.843 ( -0.891 -0.514 -0.015) 1.029 5.703 ( -8.860 -5.115 -0.011) 10.231 5.796 ( -5.834 -3.368 0.165) 6.739 7.306 ( -9.891 -5.711 0.156) 11.423 13.622 ( 4.806 2.775 -0.360) 5.561 13.739 ( 9.537 5.506 -0.750) 11.038 15.592 ( -2.263 -1.307 -0.162) 2.618 16.722 ( -3.572 -2.062 0.227) 4.131 17.294 ( -0.771 -0.445 -0.290) 0.936 18.814 ( -5.630 -3.251 0.708) 6.540 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.27 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 13.723 7.923 0.489) 15.853 0.919 ( 8.434 4.869 -0.607) 9.757 1.450 ( 7.422 4.285 1.351) 8.677 1.550 ( 0.034 0.019 1.226) 1.226 2.278 ( -3.381 -1.952 -0.406) 3.925 2.580 ( 15.037 8.682 1.115) 17.399 3.532 ( 10.037 5.795 -0.027) 11.590 3.639 ( -1.295 -0.748 -0.031) 1.496 3.822 ( -0.795 -0.459 0.004) 0.918 5.449 ( -12.087 -6.978 -0.033) 13.957 5.609 ( -9.936 -5.737 0.253) 11.476 7.048 ( -10.929 -6.310 0.178) 12.620 13.760 ( 6.400 3.695 -0.339) 7.398 14.016 ( 13.340 7.702 -1.176) 15.449 15.510 ( -4.868 -2.811 -0.178) 5.624 16.619 ( -4.824 -2.785 0.216) 5.574 17.285 ( 0.228 0.131 -0.502) 0.566 18.655 ( -7.377 -4.259 1.128) 8.592 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.36 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 6.005 3.467 -0.906) 6.993 1.193 ( 14.384 8.305 -0.961) 16.637 1.523 ( -2.114 -1.221 1.289) 2.760 1.581 ( 4.031 2.327 3.022) 5.550 2.173 ( -5.566 -3.214 -1.172) 6.533 2.757 ( -0.630 -0.364 1.313) 1.501 3.771 ( 4.048 2.337 -0.185) 4.678 3.788 ( 13.979 8.071 -0.045) 16.142 3.845 ( 8.023 4.632 0.195) 9.266 5.136 ( -13.506 -7.798 -0.055) 15.595 5.314 ( -14.482 -8.361 0.204) 16.724 6.814 ( -7.946 -4.587 0.131) 9.176 13.913 ( 5.903 3.408 -0.221) 6.820 14.367 ( 15.450 8.920 -1.430) 17.898 15.347 ( -8.808 -5.085 0.197) 10.172 16.502 ( -4.546 -2.624 0.141) 5.251 17.309 ( 1.664 0.961 -0.715) 2.050 18.476 ( -7.068 -4.081 1.266) 8.259 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.45 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 2.950 1.703 -0.634) 3.465 1.466 ( -1.950 -1.126 0.758) 2.376 1.490 ( 7.707 4.450 -3.039) 9.404 1.679 ( 5.242 3.027 5.245) 8.009 2.002 ( -7.899 -4.561 -1.943) 9.326 2.680 ( -2.920 -1.686 0.544) 3.415 3.781 ( -0.151 -0.087 -0.033) 0.178 4.107 ( 8.771 5.064 0.062) 10.128 4.180 ( 14.422 8.326 0.077) 16.653 4.842 ( -9.013 -5.203 -0.045) 10.407 4.952 ( -13.101 -7.564 0.041) 15.128 6.683 ( -2.761 -1.594 0.048) 3.189 14.019 ( 2.483 1.433 -0.074) 2.868 14.741 ( 15.181 8.765 -1.316) 17.579 15.086 ( -12.707 -7.337 0.825) 14.696 16.420 ( -1.944 -1.123 0.047) 2.246 17.350 ( 1.222 0.706 -0.414) 1.471 18.344 ( -3.189 -1.841 0.625) 3.736 ======================= Grid point 12 (7/120) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 6.751 11.693 0.000) 13.501 0.632 ( 8.145 14.107 0.000) 16.290 1.064 ( 10.546 18.267 0.000) 21.093 1.536 ( 2.369 4.104 0.000) 4.739 2.046 ( 6.427 11.132 0.000) 12.854 2.364 ( -1.117 -1.935 0.000) 2.234 3.304 ( 3.183 5.514 0.000) 6.367 3.770 ( -2.764 -4.787 0.000) 5.528 3.849 ( -0.485 -0.840 0.000) 0.970 5.748 ( -4.996 -8.654 0.000) 9.993 5.841 ( -2.289 -3.965 0.000) 4.579 7.366 ( -5.271 -9.130 0.000) 10.542 13.600 ( 2.657 4.602 0.000) 5.314 13.674 ( 4.597 7.963 0.000) 9.195 15.605 ( -1.034 -1.791 0.000) 2.068 16.742 ( -1.887 -3.269 0.000) 3.774 17.301 ( -0.372 -0.644 0.000) 0.743 18.848 ( -2.912 -5.043 0.000) 5.823 ======================= Grid point 13 (8/120) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 10.045 10.952 0.308) 14.865 0.895 ( 5.681 11.705 -0.286) 13.014 1.365 ( 7.745 7.654 0.630) 10.907 1.628 ( -0.644 9.068 0.627) 9.113 2.301 ( -0.132 -0.500 -0.404) 0.656 2.352 ( 12.738 4.391 0.727) 13.493 3.471 ( 6.301 9.235 0.008) 11.179 3.662 ( -2.855 -3.400 0.010) 4.440 3.828 ( -0.683 -0.834 -0.008) 1.078 5.512 ( -8.540 -12.941 0.007) 15.505 5.728 ( -6.075 -3.270 0.104) 6.900 7.134 ( -8.440 -10.584 0.096) 13.538 13.721 ( 4.202 6.491 -0.166) 7.734 13.894 ( 9.519 9.464 -0.587) 13.436 15.547 ( -2.828 -3.165 -0.114) 4.246 16.653 ( -3.375 -4.551 0.124) 5.667 17.294 ( -0.206 0.650 -0.225) 0.718 18.713 ( -5.264 -6.459 0.537) 8.349 ======================= Grid point 14 (9/120) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 11.593 10.499 -0.498) 15.649 1.084 ( 3.953 8.682 -0.428) 9.549 1.525 ( 4.667 2.783 1.790) 5.721 1.677 ( -6.561 12.447 0.989) 14.105 2.223 ( -3.998 -3.131 -0.864) 5.151 2.630 ( 12.060 -3.641 1.168) 12.652 3.581 ( 5.189 -1.354 -0.011) 5.363 3.783 ( 4.293 8.916 0.011) 9.895 3.825 ( 4.303 6.154 -0.039) 7.509 5.178 ( -10.483 -17.808 -0.006) 20.664 5.549 ( -11.534 -0.752 0.147) 11.560 6.871 ( -7.548 -10.555 0.115) 12.977 13.876 ( 4.587 7.295 -0.160) 8.619 14.204 ( 13.102 10.120 -1.064) 16.590 15.427 ( -5.967 -5.237 -0.008) 7.939 16.534 ( -3.781 -5.330 0.134) 6.536 17.315 ( 0.570 2.990 -0.508) 3.086 18.534 ( -6.141 -7.358 0.974) 9.634 ======================= Grid point 15 (10/120) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 1.684 5.843 -0.839) 6.139 1.364 ( 11.189 8.401 -1.872) 14.117 1.606 ( 1.734 1.347 3.063) 3.768 1.671 ( -7.117 13.215 1.743) 15.111 2.085 ( -6.819 -5.159 -1.597) 8.699 2.675 ( 0.685 -5.547 0.912) 5.663 3.777 ( 5.260 0.335 -0.229) 5.275 3.812 ( 12.668 -0.701 0.322) 12.692 4.156 ( 9.152 16.379 0.021) 18.763 4.779 ( -9.758 -22.302 -0.078) 24.344 5.308 ( -16.386 4.570 0.091) 17.012 6.672 ( -2.594 -9.074 0.070) 9.438 14.017 ( 2.445 6.378 -0.082) 6.831 14.561 ( 14.722 9.441 -1.227) 17.532 15.217 ( -10.021 -7.238 0.447) 12.370 16.423 ( -2.096 -4.861 0.080) 5.295 17.370 ( 0.382 5.025 -0.596) 5.074 18.361 ( -3.932 -6.982 0.918) 8.065 ======================= Grid point 16 (11/120) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -1.511 2.618 0.000) 3.023 1.523 ( -1.440 2.494 0.000) 2.880 1.613 ( -4.701 8.142 0.000) 9.402 1.744 ( -2.197 3.806 -0.000) 4.395 1.927 ( 0.621 -1.076 0.000) 1.242 2.639 ( 1.039 -1.800 -0.000) 2.078 3.782 ( -0.110 0.191 0.000) 0.221 4.066 ( 3.794 -6.571 0.000) 7.588 4.372 ( -3.335 5.776 -0.000) 6.670 4.474 ( 9.825 -17.018 0.000) 19.651 5.148 ( -8.695 15.060 -0.000) 17.390 6.600 ( 3.610 -6.253 0.000) 7.220 14.076 ( -2.201 3.812 -0.000) 4.401 14.886 ( 0.662 -1.147 0.000) 1.324 14.948 ( -0.239 0.415 -0.000) 0.479 16.375 ( 1.678 -2.907 0.000) 3.357 17.406 ( -2.586 4.478 0.000) 5.171 18.282 ( 2.342 -4.056 -0.000) 4.684 ======================= Grid point 25 (12/120) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 7.822 13.548 0.000) 15.644 1.105 ( 4.672 8.092 0.000) 9.343 1.493 ( 2.606 4.514 0.000) 5.212 1.869 ( 6.680 11.570 0.000) 13.360 2.262 ( -1.135 -1.966 0.000) 2.270 2.408 ( 0.551 0.955 0.000) 1.102 3.538 ( -1.296 -2.245 0.000) 2.593 3.799 ( 9.291 16.092 0.000) 18.582 3.811 ( -0.469 -0.813 0.000) 0.938 5.179 ( -10.824 -18.748 0.000) 21.649 5.654 ( -2.279 -3.948 0.000) 4.558 6.881 ( -7.575 -13.120 0.000) 15.150 13.879 ( 4.820 8.349 0.000) 9.640 14.131 ( 7.566 13.105 0.000) 15.133 15.453 ( -3.491 -6.047 0.000) 6.982 16.538 ( -3.593 -6.223 0.000) 7.185 17.329 ( 1.665 2.884 0.000) 3.330 18.550 ( -5.178 -8.969 0.000) 10.356 ======================= Grid point 26 (13/120) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 2.541 6.266 -0.060) 6.762 1.284 ( 9.170 12.612 -1.139) 15.634 1.559 ( 2.225 0.452 1.675) 2.821 1.993 ( -6.063 11.253 0.653) 12.799 2.181 ( -9.927 2.412 -1.361) 10.306 2.494 ( 12.685 -6.406 0.915) 14.240 3.554 ( 6.767 -0.798 0.032) 6.814 3.796 ( -0.446 -0.370 0.017) 0.580 4.160 ( 9.695 16.982 -0.002) 19.555 4.745 ( -12.516 -23.122 -0.046) 26.292 5.563 ( -6.721 2.260 0.052) 7.091 6.616 ( -5.435 -13.628 0.032) 14.672 14.050 ( 3.486 8.948 0.009) 9.603 14.429 ( 10.990 11.227 -0.553) 15.720 15.290 ( -6.616 -7.841 0.117) 10.260 16.408 ( -3.094 -6.416 0.045) 7.123 17.414 ( 2.105 6.496 -0.300) 6.835 18.352 ( -5.260 -9.911 0.458) 11.229 ======================= Grid point 27 (14/120) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.626 5.086 -0.147) 5.126 1.531 ( 3.066 4.553 -3.941) 6.757 1.628 ( 6.779 3.639 5.235) 9.306 1.961 ( -5.179 -0.300 -0.718) 5.237 1.986 ( -11.496 6.244 -0.401) 13.089 2.622 ( 1.499 3.764 0.309) 4.063 3.785 ( 4.146 0.375 -0.194) 4.167 3.795 ( 14.660 -0.855 0.350) 14.689 4.269 ( -10.165 -24.608 -0.069) 26.625 4.444 ( 3.545 9.219 -0.062) 9.877 5.473 ( -10.085 11.289 0.032) 15.138 6.439 ( 2.143 -13.121 0.015) 13.295 14.167 ( -0.744 7.573 0.017) 7.609 14.744 ( 12.288 7.534 -0.687) 14.430 15.056 ( -9.784 -7.791 0.437) 12.515 16.314 ( -0.020 -5.052 0.025) 5.053 17.515 ( -0.972 8.584 -0.277) 8.643 18.188 ( -0.377 -9.437 0.361) 9.452 ======================= Grid point 37 (15/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 2.770 4.797 0.000) 5.539 1.547 ( -0.798 -1.382 0.000) 1.595 1.552 ( 7.267 12.588 0.000) 14.535 1.999 ( -2.238 -3.876 0.000) 4.476 2.159 ( -5.143 -8.907 0.000) 10.285 2.647 ( 10.071 17.443 0.000) 20.141 3.573 ( 2.158 3.738 0.000) 4.316 3.790 ( -0.103 -0.178 0.000) 0.206 4.240 ( -14.155 -24.517 0.000) 28.310 4.458 ( 6.079 10.529 0.000) 12.157 5.651 ( 3.523 6.103 0.000) 7.047 6.325 ( -7.775 -13.467 0.000) 15.550 14.224 ( 3.999 6.927 0.000) 7.999 14.661 ( 6.220 10.773 0.000) 12.439 15.106 ( -5.537 -9.591 0.000) 11.074 16.286 ( -2.715 -4.702 0.000) 5.430 17.578 ( 5.034 8.719 0.000) 10.068 18.134 ( -6.092 -10.552 0.000) 12.185 ======================= Grid point 38 (16/120) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -2.502 4.333 -0.000) 5.003 1.519 ( 1.616 -2.799 0.000) 3.232 1.749 ( -1.954 3.385 0.000) 3.909 1.914 ( -1.119 1.939 0.000) 2.239 2.032 ( 2.247 -3.892 -0.000) 4.494 2.872 ( -8.485 14.696 -0.000) 16.970 3.770 ( 6.169 -10.685 0.000) 12.338 3.789 ( 3.601 -6.237 0.000) 7.202 3.792 ( 1.064 -1.843 -0.000) 2.128 4.571 ( -1.626 2.817 -0.000) 3.253 5.753 ( -8.111 14.048 -0.000) 16.221 6.143 ( 8.151 -14.117 0.000) 16.301 14.303 ( -2.512 4.351 -0.000) 5.025 14.843 ( -0.562 0.974 0.000) 1.125 14.933 ( 1.340 -2.322 -0.000) 2.681 16.233 ( 1.296 -2.245 0.000) 2.593 17.710 ( -5.367 9.295 -0.000) 10.733 17.982 ( 5.495 -9.517 0.000) 10.990 ======================= Grid point 133 (17/120) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 0.000 0.000 13.170) 13.170 0.275 ( -0.000 -0.000 13.170) 13.170 0.479 ( 0.000 0.000 23.031) 23.031 1.445 ( 0.000 -0.000 -1.610) 1.610 1.445 ( 0.000 0.000 -1.610) 1.610 2.906 ( 0.000 0.000 -4.156) 4.156 3.203 ( 0.000 0.000 -0.032) 0.032 3.872 ( 0.000 0.000 0.352) 0.352 3.872 ( -0.000 0.000 0.352) 0.352 5.923 ( 0.000 0.000 -0.051) 0.051 5.923 ( 0.000 0.000 -0.051) 0.051 7.612 ( -0.000 0.000 -0.155) 0.155 13.498 ( 0.000 0.000 -0.647) 0.647 13.498 ( 0.000 0.000 -0.647) 0.647 15.640 ( -0.000 0.000 0.079) 0.079 16.812 ( 0.000 0.000 0.263) 0.263 16.812 ( 0.000 0.000 0.263) 0.263 19.322 ( -0.000 0.000 -0.161) 0.161 ======================= Grid point 134 (18/120) ======================= q-point: ( 0.09 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 6.922 3.997 13.013) 15.272 0.456 ( 11.161 6.444 7.596) 14.959 0.780 ( 21.296 12.295 10.035) 26.560 1.474 ( 1.926 1.112 -1.248) 2.551 1.732 ( 14.870 8.585 -8.948) 19.363 2.559 ( -12.195 -7.041 7.279) 15.851 3.233 ( 2.618 1.512 -0.033) 3.024 3.841 ( -2.860 -1.651 0.149) 3.306 3.865 ( -0.534 -0.308 0.376) 0.723 5.867 ( -4.668 -2.695 -0.056) 5.390 5.895 ( -2.548 -1.471 -0.204) 2.949 7.511 ( -6.469 -3.735 0.733) 7.506 13.523 ( 2.317 1.338 -0.783) 2.788 13.566 ( 4.833 2.791 0.247) 5.587 15.629 ( -0.922 -0.532 0.084) 1.068 16.792 ( -1.729 -0.998 0.345) 2.026 17.112 ( 8.742 5.047 -12.031) 15.705 19.066 ( -9.856 -5.691 8.323) 14.100 ======================= Grid point 135 (19/120) ======================= q-point: ( 0.18 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 9.236 5.333 8.356) 13.549 0.720 ( 10.102 5.832 3.811) 12.272 1.237 ( 14.841 8.568 4.514) 17.722 1.527 ( 2.156 1.245 -0.830) 2.624 2.120 ( 18.088 10.443 -4.365) 21.337 2.373 ( -4.879 -2.817 1.192) 5.758 3.336 ( 6.095 3.519 -0.045) 7.038 3.742 ( -5.008 -2.891 0.309) 5.791 3.848 ( -0.839 -0.485 0.462) 1.074 5.702 ( -8.875 -5.124 -0.071) 10.249 5.797 ( -5.718 -3.301 -0.088) 6.603 7.310 ( -10.031 -5.792 0.172) 11.585 13.610 ( 4.834 2.791 -0.758) 5.633 13.734 ( 9.154 5.285 0.305) 10.574 15.592 ( -2.298 -1.327 0.104) 2.655 16.728 ( -3.575 -2.064 0.342) 4.142 17.208 ( 1.357 0.783 -6.916) 7.091 18.877 ( -7.142 -4.124 4.501) 9.395 ======================= Grid point 136 (20/120) ======================= q-point: ( 0.27 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 11.271 6.507 3.406) 13.452 0.931 ( 7.482 4.320 1.653) 8.796 1.498 ( 7.741 4.469 3.130) 9.471 1.561 ( 0.413 0.238 -0.234) 0.531 2.254 ( -4.233 -2.444 -2.125) 5.330 2.577 ( 15.949 9.208 -1.217) 18.457 3.531 ( 10.003 5.775 -0.079) 11.551 3.642 ( -1.433 -0.827 0.328) 1.687 3.828 ( -0.702 -0.405 0.599) 1.008 5.448 ( -12.100 -6.986 -0.083) 13.972 5.612 ( -9.869 -5.698 0.041) 11.395 7.049 ( -11.021 -6.363 -0.047) 12.725 13.750 ( 6.540 3.776 -0.579) 7.574 14.002 ( 12.943 7.473 -0.138) 14.946 15.510 ( -4.686 -2.705 0.249) 5.417 16.625 ( -4.878 -2.816 0.283) 5.640 17.229 ( 0.930 0.537 -4.553) 4.678 18.697 ( -7.882 -4.551 2.640) 9.476 ======================= Grid point 137 (21/120) ======================= q-point: ( 0.36 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.431 3.135 0.219) 6.275 1.172 ( 11.698 6.754 -0.883) 13.536 1.542 ( -1.873 -1.081 0.455) 2.210 1.645 ( 4.905 2.832 2.933) 6.378 2.140 ( -5.334 -3.080 -1.975) 6.468 2.764 ( -0.866 -0.500 -0.613) 1.173 3.771 ( 4.869 2.811 0.196) 5.625 3.789 ( 14.038 8.105 0.140) 16.210 3.851 ( 7.250 4.186 0.418) 8.382 5.134 ( -13.498 -7.793 -0.071) 15.586 5.317 ( -14.551 -8.401 0.100) 16.802 6.812 ( -8.066 -4.657 -0.242) 9.317 13.907 ( 6.075 3.507 -0.331) 7.023 14.345 ( 15.271 8.817 -0.565) 17.642 15.355 ( -8.358 -4.826 0.608) 9.670 16.506 ( -4.617 -2.665 0.211) 5.335 17.267 ( 2.286 1.320 -3.126) 4.092 18.505 ( -7.733 -4.464 1.432) 9.043 ======================= Grid point 138 (22/120) ======================= q-point: ( 0.45 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 3.228 1.863 -0.554) 3.768 1.422 ( 8.154 4.708 -4.097) 10.268 1.484 ( -2.444 -1.411 0.893) 2.960 1.725 ( -0.055 -0.032 0.078) 0.101 2.010 ( -3.588 -2.072 2.451) 4.814 2.670 ( -3.962 -2.287 -1.536) 4.826 3.788 ( -0.065 -0.038 0.738) 0.742 4.107 ( 8.642 4.989 -0.119) 9.980 4.183 ( 14.421 8.326 0.176) 16.653 4.841 ( -8.931 -5.156 0.005) 10.313 4.952 ( -13.249 -7.649 -0.022) 15.299 6.679 ( -2.861 -1.652 -0.414) 3.329 14.017 ( 2.623 1.514 -0.120) 3.031 14.719 ( 15.330 8.851 -0.710) 17.716 15.107 ( -12.171 -7.027 1.125) 14.099 16.422 ( -2.016 -1.164 0.144) 2.332 17.327 ( 2.101 1.213 -1.736) 2.983 18.352 ( -4.314 -2.491 0.052) 4.981 ======================= Grid point 139 (23/120) ======================= q-point: (-0.45 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -1.761 -1.017 0.308) 2.056 1.456 ( 0.580 0.335 -0.163) 0.689 1.523 ( -6.571 -3.794 -9.178) 11.908 1.560 ( -4.461 -2.576 3.824) 6.416 2.065 ( 5.669 3.273 3.451) 7.400 2.648 ( 2.242 1.294 -2.581) 3.655 3.790 ( 0.182 0.105 0.794) 0.821 4.104 ( -8.799 -5.080 -0.220) 10.163 4.180 ( -14.498 -8.371 0.070) 16.741 4.843 ( 9.019 5.207 0.074) 10.415 4.951 ( 13.029 7.522 -0.083) 15.045 6.677 ( 2.716 1.568 -0.483) 3.173 14.020 ( -2.389 -1.380 -0.007) 2.759 14.768 ( -14.730 -8.504 1.250) 17.054 15.076 ( 13.052 7.535 -0.082) 15.071 16.420 ( 1.868 1.078 0.073) 2.158 17.342 ( -1.032 -0.596 -1.141) 1.649 18.328 ( 2.598 1.500 -0.871) 3.124 ======================= Grid point 140 (24/120) ======================= q-point: (-0.36 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -5.587 -3.226 1.785) 6.694 1.193 ( -14.497 -8.370 -1.550) 16.811 1.492 ( 1.621 0.936 -1.702) 2.530 1.544 ( -1.983 -1.145 0.142) 2.294 2.187 ( 4.152 2.397 0.109) 4.796 2.712 ( 0.260 0.150 -2.918) 2.933 3.778 ( -4.824 -2.785 0.489) 5.591 3.791 ( -13.717 -7.920 0.235) 15.841 3.843 ( -7.235 -4.177 0.104) 8.355 5.137 ( 13.474 7.779 0.014) 15.559 5.309 ( 14.349 8.284 -0.204) 16.570 6.808 ( 7.957 4.594 -0.435) 9.198 13.915 ( -5.852 -3.379 0.008) 6.757 14.399 ( -15.433 -8.910 1.590) 17.891 15.348 ( 9.249 5.340 0.327) 10.685 16.501 ( 4.474 2.583 -0.004) 5.167 17.293 ( -2.430 -1.403 -2.218) 3.577 18.459 ( 7.507 4.334 -0.331) 8.675 ======================= Grid point 141 (25/120) ======================= q-point: (-0.27 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -12.283 -7.091 1.874) 14.306 0.956 ( -8.112 -4.684 2.858) 9.794 1.450 ( -6.141 -3.546 1.490) 7.246 1.512 ( -0.079 -0.046 -2.380) 2.382 2.275 ( 3.424 1.977 -0.834) 4.041 2.532 ( -15.045 -8.686 -3.239) 17.671 3.532 ( -10.043 -5.798 -0.039) 11.597 3.643 ( 1.141 0.659 0.362) 1.367 3.828 ( 0.778 0.449 0.590) 1.075 5.449 ( 12.060 6.963 -0.032) 13.926 5.603 ( 9.930 5.733 -0.322) 11.470 7.043 ( 11.000 6.351 -0.304) 12.705 13.763 ( -6.412 -3.702 -0.060) 7.404 14.046 ( -13.584 -7.843 1.542) 15.761 15.517 ( 4.932 2.848 0.543) 5.721 16.616 ( 4.799 2.771 -0.046) 5.542 17.246 ( -1.348 -0.778 -4.040) 4.330 18.657 ( 8.468 4.889 1.193) 9.851 ======================= Grid point 142 (26/120) ======================= q-point: (-0.18 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -8.955 -5.170 7.246) 12.627 0.728 ( -10.763 -6.214 4.341) 13.164 1.220 ( -13.822 -7.980 3.715) 16.387 1.491 ( -1.494 -0.863 -2.428) 2.979 2.108 ( -17.506 -10.107 -4.189) 20.644 2.370 ( 4.787 2.764 0.906) 5.601 3.336 ( -6.113 -3.530 -0.024) 7.059 3.740 ( 5.032 2.905 0.206) 5.814 3.848 ( 0.842 0.486 0.482) 1.085 5.703 ( 8.847 5.108 -0.055) 10.216 5.791 ( 5.911 3.413 -0.295) 6.832 7.304 ( 10.133 5.851 -0.027) 11.701 13.624 ( -4.911 -2.836 -0.209) 5.675 13.760 ( -9.954 -5.747 1.110) 11.548 15.598 ( 2.085 1.204 0.358) 2.434 16.720 ( 3.627 2.094 -0.003) 4.188 17.217 ( -1.597 -0.922 -6.690) 6.940 18.853 ( 7.877 4.548 3.785) 9.852 ======================= Grid point 143 (27/120) ======================= q-point: (-0.09 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -6.022 -3.477 13.008) 14.750 0.452 ( -11.442 -6.606 7.660) 15.272 0.783 ( -20.803 -12.010 9.748) 25.924 1.455 ( -1.164 -0.672 -2.056) 2.457 1.734 ( -14.430 -8.331 -8.255) 18.595 2.554 ( 12.376 7.145 7.228) 16.014 3.233 ( -2.630 -1.518 -0.029) 3.037 3.840 ( 2.913 1.682 0.111) 3.366 3.865 ( 0.521 0.301 0.390) 0.717 5.867 ( 4.661 2.691 -0.056) 5.382 5.894 ( 2.686 1.551 -0.231) 3.110 7.508 ( 6.623 3.824 0.692) 7.679 13.532 ( -2.621 -1.513 -0.424) 3.056 13.573 ( -5.573 -3.218 0.113) 6.436 15.630 ( 0.784 0.453 0.132) 0.915 16.787 ( 1.920 1.109 0.121) 2.221 17.116 ( -8.915 -5.147 -11.899) 15.734 19.059 ( 10.442 6.029 8.267) 14.620 ======================= Grid point 145 (28/120) ======================= q-point: ( 0.09 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 5.568 7.599 9.267) 13.214 0.684 ( 7.250 12.771 4.766) 15.439 1.118 ( 10.044 16.294 5.183) 19.830 1.520 ( 3.581 3.521 -1.621) 5.277 1.977 ( 8.386 13.978 -5.372) 17.162 2.406 ( -3.268 -6.046 2.402) 7.280 3.303 ( 3.153 5.490 -0.058) 6.332 3.772 ( -2.650 -4.742 0.237) 5.437 3.853 ( -0.487 -0.797 0.431) 1.028 5.748 ( -4.984 -8.651 -0.049) 9.984 5.838 ( -2.133 -4.040 -0.213) 4.573 7.369 ( -5.251 -9.499 0.195) 10.856 13.593 ( 2.219 4.876 -0.625) 5.394 13.684 ( 3.899 8.497 0.739) 9.378 15.607 ( -1.170 -1.634 0.185) 2.018 16.744 ( -1.607 -3.455 0.197) 3.816 17.203 ( 1.191 2.693 -7.916) 8.446 18.913 ( -3.716 -8.017 5.086) 10.195 ======================= Grid point 146 (29/120) ======================= q-point: ( 0.18 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 8.599 8.365 4.464) 12.800 0.919 ( 4.735 10.907 2.497) 12.150 1.408 ( 8.136 7.069 3.323) 11.279 1.628 ( 0.295 8.952 -0.673) 8.982 2.272 ( 2.630 -0.202 -3.043) 4.027 2.348 ( 10.327 3.587 -0.548) 10.946 3.469 ( 6.333 9.189 -0.133) 11.161 3.666 ( -2.862 -3.385 0.390) 4.450 3.834 ( -0.642 -0.826 0.498) 1.159 5.512 ( -8.537 -12.898 -0.018) 15.467 5.728 ( -5.903 -3.380 -0.133) 6.803 7.135 ( -8.396 -10.732 -0.010) 13.626 13.712 ( 4.119 6.649 -0.682) 7.851 13.893 ( 8.594 9.900 0.478) 13.118 15.548 ( -2.910 -3.008 0.226) 4.192 16.657 ( -3.252 -4.666 0.265) 5.693 17.233 ( 0.359 1.727 -5.140) 5.434 18.752 ( -5.282 -7.643 2.918) 9.738 ======================= Grid point 147 (30/120) ======================= q-point: ( 0.27 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 8.649 8.164 -0.033) 11.894 1.091 ( 4.426 8.308 1.055) 9.472 1.576 ( 5.368 2.871 2.919) 6.751 1.691 ( -5.895 12.643 0.368) 13.955 2.190 ( -4.066 -3.444 -2.420) 5.852 2.634 ( 12.544 -3.423 -0.641) 13.019 3.583 ( 5.060 -1.265 0.202) 5.220 3.786 ( 5.168 10.488 0.246) 11.694 3.828 ( 3.520 4.499 0.318) 5.721 5.178 ( -10.509 -17.743 0.035) 20.622 5.550 ( -11.436 -0.884 -0.056) 11.470 6.871 ( -7.601 -10.634 -0.132) 13.072 13.869 ( 4.685 7.382 -0.539) 8.760 14.192 ( 12.373 10.448 -0.085) 16.194 15.431 ( -5.727 -5.090 0.384) 7.671 16.538 ( -3.785 -5.348 0.282) 6.558 17.270 ( 0.886 3.596 -3.646) 5.197 18.565 ( -6.189 -8.082 1.805) 10.338 ======================= Grid point 148 (31/120) ======================= q-point: ( 0.36 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 1.994 5.365 -1.072) 5.823 1.316 ( 9.208 6.723 -2.692) 11.715 1.642 ( -4.562 6.222 0.798) 7.756 1.721 ( -1.087 8.311 2.495) 8.745 2.063 ( -5.433 -4.164 -0.471) 6.862 2.678 ( -0.054 -5.703 -0.627) 5.737 3.776 ( 7.010 0.234 0.094) 7.014 3.823 ( 10.925 -0.561 0.701) 10.962 4.156 ( 9.247 16.429 -0.026) 18.852 4.779 ( -9.788 -22.287 0.091) 24.342 5.308 ( -16.424 4.449 -0.074) 17.016 6.670 ( -2.702 -9.106 -0.290) 9.503 14.012 ( 2.599 6.371 -0.348) 6.889 14.543 ( 14.416 9.753 -0.510) 17.413 15.230 ( -9.477 -7.157 0.732) 11.899 16.426 ( -2.184 -4.802 0.277) 5.283 17.339 ( 0.999 5.623 -2.317) 6.163 18.378 ( -4.599 -7.647 0.710) 8.952 ======================= Grid point 149 (32/120) ======================= q-point: ( 0.45 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.346 2.541 -0.956) 2.737 1.497 ( 4.541 2.653 -4.739) 7.079 1.585 ( -8.615 5.406 -0.655) 10.192 1.725 ( -8.670 4.396 -0.098) 9.721 1.994 ( 3.623 0.575 4.725) 5.982 2.621 ( -0.126 -1.728 -1.630) 2.378 3.789 ( 0.023 0.088 0.637) 0.643 4.065 ( 3.446 -6.720 -0.093) 7.552 4.373 ( -3.624 5.575 0.088) 6.650 4.477 ( 10.205 -16.543 0.297) 19.440 5.146 ( -8.735 14.968 -0.193) 17.332 6.596 ( 3.517 -6.225 -0.399) 7.161 14.073 ( -2.036 3.679 -0.224) 4.211 14.879 ( 6.983 2.819 -0.597) 7.554 14.962 ( -5.822 -3.256 1.252) 6.787 16.378 ( 1.540 -2.820 0.237) 3.222 17.393 ( -1.970 4.913 -1.180) 5.423 18.277 ( 1.381 -4.529 -0.498) 4.761 ======================= Grid point 151 (33/120) ======================= q-point: (-0.45 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -4.472 0.947 0.311) 4.582 1.360 ( -13.178 -6.616 -3.518) 15.160 1.555 ( -0.487 0.884 -0.234) 1.036 1.656 ( -8.669 14.175 0.148) 16.616 2.121 ( 5.880 2.246 1.644) 6.505 2.641 ( 3.606 -3.108 -2.274) 5.276 3.785 ( -3.662 -5.780 0.459) 6.858 3.811 ( -4.767 -9.936 0.200) 11.022 4.155 ( -18.761 0.289 -0.049) 18.763 4.782 ( 23.969 -2.628 0.211) 24.113 5.304 ( 4.199 16.414 -0.210) 16.944 6.667 ( 9.100 -2.198 -0.394) 9.370 14.015 ( -6.564 0.820 -0.201) 6.618 14.589 ( -15.167 -8.283 1.328) 17.332 15.213 ( 11.683 5.339 0.065) 12.845 16.423 ( 5.109 -0.524 0.156) 5.138 17.361 ( -4.929 1.869 -1.502) 5.482 18.344 ( 7.906 0.269 -0.603) 7.934 ======================= Grid point 152 (34/120) ======================= q-point: (-0.36 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -14.077 -5.072 -0.227) 14.965 1.107 ( -8.406 0.895 1.680) 8.619 1.514 ( -3.987 -0.844 0.943) 4.183 1.653 ( -8.156 12.409 -1.283) 14.905 2.226 ( 3.833 1.533 -0.691) 4.186 2.589 ( -3.214 -11.717 -2.645) 12.434 3.583 ( -1.528 -5.214 0.206) 5.438 3.786 ( -10.846 0.500 0.257) 10.860 3.829 ( -6.284 -0.498 0.361) 6.314 5.178 ( 20.561 0.193 0.046) 20.562 5.545 ( 6.352 9.657 -0.271) 11.562 6.867 ( 12.893 1.397 -0.302) 12.972 13.875 ( -8.434 -0.672 -0.259) 8.464 14.231 ( -15.239 -6.804 1.467) 16.753 15.431 ( 7.801 2.579 0.410) 8.226 16.533 ( 6.385 0.739 0.079) 6.428 17.288 ( -3.761 0.370 -3.051) 4.857 18.529 ( 9.989 2.536 0.495) 10.318 ======================= Grid point 153 (35/120) ======================= q-point: (-0.27 0.09 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -12.197 -2.165 3.883) 12.982 0.930 ( -12.153 0.516 2.960) 12.519 1.384 ( -9.537 -1.611 2.454) 9.979 1.603 ( -7.934 6.206 -1.799) 10.232 2.304 ( -12.267 -9.382 -3.710) 15.883 2.306 ( 2.718 0.883 -0.076) 2.858 3.469 ( -11.010 -0.892 -0.144) 11.047 3.666 ( 4.198 0.801 0.363) 4.290 3.834 ( 1.041 0.128 0.509) 1.166 5.512 ( 15.448 0.942 -0.028) 15.477 5.724 ( 5.858 3.776 -0.278) 6.976 7.131 ( 13.449 2.205 -0.147) 13.629 13.718 ( -7.614 -0.840 -0.394) 7.671 13.915 ( -13.036 -4.285 1.244) 13.779 15.553 ( 4.138 0.658 0.408) 4.210 16.652 ( 5.570 0.868 0.078) 5.638 17.241 ( -1.785 -0.104 -4.933) 5.247 18.733 ( 9.391 2.410 2.265) 9.956 ======================= Grid point 158 (36/120) ======================= q-point: ( 0.18 0.18 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 6.695 11.710 0.475) 13.497 1.114 ( 3.525 7.521 0.912) 8.357 1.520 ( 4.118 3.791 2.612) 6.177 1.867 ( 8.244 11.408 -0.134) 14.076 2.238 ( -3.428 -0.573 -2.440) 4.247 2.395 ( 3.024 0.021 -1.068) 3.207 3.541 ( -1.163 -2.132 0.263) 2.442 3.799 ( 9.239 15.500 -0.036) 18.045 3.816 ( -0.547 -0.345 0.501) 0.818 5.180 ( -10.787 -18.684 0.079) 21.574 5.651 ( -2.148 -4.022 -0.220) 4.565 6.880 ( -7.478 -13.198 -0.133) 15.170 13.872 ( 4.683 8.357 -0.679) 9.604 14.141 ( 6.542 13.613 0.902) 15.131 15.457 ( -3.559 -6.041 0.332) 7.019 16.541 ( -3.424 -6.236 0.257) 7.119 17.289 ( 1.661 3.836 -3.647) 5.547 18.566 ( -4.636 -9.992 1.443) 11.109 ======================= Grid point 159 (37/120) ======================= q-point: ( 0.27 0.18 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 2.385 7.872 -2.682) 8.652 1.246 ( 6.610 7.766 -1.298) 10.280 1.618 ( 4.100 1.377 3.500) 5.564 2.010 ( -5.330 10.229 0.869) 11.567 2.148 ( -9.589 4.015 -1.711) 10.535 2.504 ( 12.658 -6.044 0.064) 14.027 3.557 ( 6.735 -0.756 0.307) 6.784 3.801 ( -0.373 -0.503 0.458) 0.776 4.159 ( 9.746 17.072 -0.050) 19.658 4.747 ( -12.582 -23.057 0.183) 26.267 5.562 ( -6.649 2.171 -0.174) 6.997 6.615 ( -5.459 -13.658 -0.155) 14.709 14.042 ( 3.606 8.833 -0.730) 9.569 14.426 ( 10.079 11.703 0.254) 15.447 15.295 ( -6.338 -7.929 0.336) 10.157 16.413 ( -3.040 -6.332 0.436) 7.037 17.383 ( 2.190 7.269 -2.550) 8.008 18.367 ( -5.060 -10.666 0.877) 11.838 ======================= Grid point 160 (38/120) ======================= q-point: ( 0.36 0.18 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.458 4.638 -2.358) 5.224 1.437 ( 5.329 3.797 -5.435) 8.506 1.699 ( 1.214 2.305 2.038) 3.308 1.971 ( -3.896 0.941 1.662) 4.339 2.002 ( -9.476 6.692 1.678) 11.722 2.628 ( 0.687 4.305 0.239) 4.366 3.783 ( 7.045 0.362 -0.050) 7.055 3.806 ( 11.700 -0.968 0.688) 11.760 4.271 ( -10.206 -24.764 0.288) 26.786 4.444 ( 3.676 9.515 0.078) 10.200 5.471 ( -10.122 11.220 -0.208) 15.113 6.436 ( 2.071 -13.104 -0.242) 13.269 14.160 ( -0.611 7.358 -0.666) 7.414 14.733 ( 11.914 7.973 -0.289) 14.338 15.067 ( -9.238 -8.008 0.608) 12.241 16.321 ( -0.108 -4.900 0.549) 4.932 17.496 ( -0.459 9.202 -1.420) 9.322 18.192 ( -0.961 -9.989 0.048) 10.035 ======================= Grid point 161 (39/120) ======================= q-point: (-0.55 0.18 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -2.908 2.492 -1.836) 4.247 1.479 ( -3.048 -3.698 -8.185) 9.484 1.619 ( -7.433 1.480 3.976) 8.558 1.970 ( -5.373 9.918 0.239) 11.283 2.033 ( 6.413 5.478 3.339) 9.071 2.616 ( -5.428 1.520 -0.270) 5.643 3.790 ( -5.365 -8.972 0.202) 10.456 3.792 ( -3.473 -7.520 0.197) 8.285 4.273 ( 25.855 -3.500 0.378) 26.093 4.446 ( -9.441 1.490 0.189) 9.560 5.470 ( -4.765 14.373 -0.255) 15.145 6.436 ( 10.248 -8.333 -0.264) 13.211 14.159 ( -6.051 4.129 -0.665) 7.356 14.759 ( -11.981 -7.116 0.702) 13.952 15.051 ( 11.568 4.796 -0.029) 12.523 16.320 ( 4.206 -2.358 0.512) 4.849 17.507 ( -6.987 5.077 -1.023) 8.697 18.179 ( 8.045 -4.213 -0.477) 9.094 ======================= Grid point 162 (40/120) ======================= q-point: (-0.45 0.18 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -6.605 0.258 -0.743) 6.652 1.260 ( -12.154 -2.875 -3.220) 12.898 1.572 ( -2.404 1.381 2.803) 3.942 1.983 ( -6.977 11.513 -0.399) 13.468 2.202 ( 1.688 9.070 0.642) 9.248 2.468 ( -1.918 -13.810 -1.458) 14.018 3.556 ( -2.597 -6.133 0.264) 6.666 3.800 ( 0.608 0.150 0.421) 0.754 4.160 ( -19.570 0.095 -0.042) 19.571 4.749 ( 26.112 -0.778 0.254) 26.125 5.560 ( 1.385 7.006 -0.251) 7.146 6.613 ( 14.495 -1.993 -0.204) 14.633 14.042 ( -9.341 1.213 -0.694) 9.445 14.446 ( -14.960 -4.660 1.046) 15.704 15.290 ( 10.323 1.987 0.159) 10.513 16.411 ( 6.941 -0.391 0.369) 6.962 17.394 ( -7.360 0.805 -2.161) 7.713 18.350 ( 11.496 0.504 0.244) 11.510 ======================= Grid point 170 (41/120) ======================= q-point: ( 0.27 0.27 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 2.130 3.859 -2.335) 4.988 1.411 ( 1.597 5.531 -7.095) 9.137 1.661 ( 5.107 3.938 4.691) 7.974 2.008 ( -2.391 -2.458 0.874) 3.539 2.167 ( -4.815 -7.981 0.765) 9.353 2.660 ( 10.792 17.732 1.203) 20.793 3.575 ( 2.290 3.585 0.237) 4.261 3.792 ( -0.142 -0.262 0.247) 0.387 4.244 ( -14.224 -24.446 0.316) 28.285 4.459 ( 6.055 10.629 0.125) 12.233 5.649 ( 3.564 6.078 -0.242) 7.050 6.323 ( -7.768 -13.483 -0.160) 15.562 14.213 ( 3.991 6.787 -1.011) 7.938 14.665 ( 5.473 10.978 0.420) 12.274 15.107 ( -5.226 -9.808 0.101) 11.114 16.294 ( -2.602 -4.579 0.699) 5.313 17.563 ( 4.926 9.410 -1.382) 10.711 18.134 ( -5.773 -11.095 0.061) 12.507 ======================= Grid point 171 (42/120) ======================= q-point: ( 0.36 0.27 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -2.042 3.497 -3.773) 5.535 1.450 ( 1.625 -1.834 -5.930) 6.417 1.760 ( -3.002 2.525 1.066) 4.065 1.962 ( 0.660 1.726 3.858) 4.278 2.048 ( 1.081 -3.065 1.438) 3.554 2.890 ( -8.883 15.254 1.733) 17.737 3.776 ( 1.851 -13.892 0.522) 14.024 3.789 ( 11.091 -0.514 -0.041) 11.103 3.793 ( -1.978 -4.665 0.119) 5.069 4.573 ( -1.631 2.846 0.211) 3.287 5.751 ( -8.136 14.057 -0.224) 16.244 6.141 ( 8.144 -14.105 -0.191) 16.289 14.291 ( -2.432 4.156 -1.118) 4.943 14.843 ( 0.080 1.513 0.065) 1.517 14.936 ( 0.807 -2.830 0.236) 2.953 16.243 ( 1.224 -2.141 0.853) 2.610 17.702 ( -5.228 9.588 -0.747) 10.946 17.978 ( 5.276 -9.727 -0.361) 11.071 ======================= Grid point 266 (43/120) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 0.000 12.194) 12.194 0.537 ( -0.000 0.000 12.194) 12.194 0.940 ( 0.000 0.000 21.734) 21.734 1.394 ( 0.000 0.000 -3.268) 3.268 1.394 ( 0.000 -0.000 -3.268) 3.268 2.781 ( 0.000 0.000 -7.935) 7.935 3.202 ( 0.000 -0.000 -0.049) 0.049 3.881 ( 0.000 -0.000 0.539) 0.539 3.881 ( 0.000 0.000 0.539) 0.539 5.922 ( 0.000 -0.000 -0.078) 0.078 5.922 ( -0.000 0.000 -0.078) 0.078 7.608 ( 0.000 -0.000 -0.236) 0.236 13.481 ( 0.000 0.000 -0.988) 0.988 13.481 ( -0.000 0.000 -0.988) 0.988 15.642 ( -0.000 0.000 0.120) 0.120 16.819 ( 0.000 -0.000 0.399) 0.399 16.819 ( -0.000 0.000 0.399) 0.399 19.318 ( 0.000 0.000 -0.246) 0.246 ======================= Grid point 267 (44/120) ======================= q-point: ( 0.09 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 7.182 4.146 9.639) 12.715 0.708 ( 8.049 4.647 11.734) 14.969 1.060 ( 10.875 6.279 15.939) 20.291 1.429 ( 2.161 1.247 -3.099) 3.979 1.579 ( 14.159 8.174 -6.513) 17.599 2.596 ( -11.121 -6.421 -2.821) 13.148 3.232 ( 2.616 1.511 -0.048) 3.021 3.847 ( -2.837 -1.638 0.458) 3.308 3.875 ( -0.468 -0.270 0.586) 0.797 5.865 ( -4.678 -2.701 -0.085) 5.403 5.891 ( -2.594 -1.498 -0.182) 3.001 7.520 ( -6.633 -3.829 0.182) 7.661 13.505 ( 2.332 1.346 -0.962) 2.860 13.565 ( 5.800 3.348 -0.413) 6.709 15.631 ( -0.889 -0.513 0.134) 1.035 16.800 ( -1.739 -1.004 0.378) 2.044 16.939 ( 6.832 3.944 -5.157) 9.425 19.180 ( -8.831 -5.098 3.198) 10.687 ======================= Grid point 268 (45/120) ======================= q-point: ( 0.18 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.477 4.317 6.105) 10.574 0.845 ( 4.962 2.865 10.695) 12.133 1.359 ( 11.221 6.478 7.007) 14.730 1.490 ( 2.642 1.525 -2.709) 4.080 2.008 ( 19.898 11.488 -6.183) 23.793 2.372 ( -6.511 -3.759 -1.584) 7.683 3.335 ( 6.076 3.508 -0.056) 7.016 3.750 ( -4.918 -2.839 0.486) 5.699 3.860 ( -0.713 -0.412 0.719) 1.093 5.701 ( -8.887 -5.131 -0.097) 10.262 5.793 ( -5.657 -3.266 -0.248) 6.537 7.312 ( -10.301 -5.947 0.002) 11.895 13.593 ( 4.981 2.876 -0.801) 5.807 13.746 ( 9.256 5.344 0.626) 10.706 15.596 ( -2.169 -1.252 0.284) 2.521 16.735 ( -3.633 -2.098 0.295) 4.206 17.059 ( 3.207 1.852 -6.757) 7.705 18.965 ( -8.829 -5.098 3.603) 10.813 ======================= Grid point 269 (46/120) ======================= q-point: ( 0.27 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 6.571 3.794 5.163) 9.177 0.983 ( 5.650 3.262 3.290) 7.307 1.540 ( 1.179 0.681 -1.798) 2.255 1.572 ( 6.846 3.952 3.974) 8.847 2.182 ( -4.026 -2.324 -5.000) 6.827 2.541 ( 16.194 9.350 -2.024) 18.808 3.529 ( 9.961 5.751 -0.093) 11.502 3.651 ( -1.512 -0.873 0.530) 1.825 3.844 ( -0.549 -0.317 0.907) 1.106 5.446 ( -12.093 -6.982 -0.093) 13.964 5.610 ( -9.762 -5.636 -0.185) 11.273 7.046 ( -11.212 -6.473 -0.257) 12.949 13.738 ( 6.766 3.906 -0.548) 7.832 14.010 ( 12.641 7.298 0.817) 14.620 15.519 ( -4.461 -2.575 0.554) 5.180 16.630 ( -4.936 -2.850 0.217) 5.703 17.119 ( 2.371 1.369 -5.628) 6.258 18.750 ( -9.143 -5.279 2.244) 10.794 ======================= Grid point 270 (47/120) ======================= q-point: ( 0.36 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 4.159 2.401 1.206) 4.951 1.154 ( 7.350 4.243 -1.042) 8.550 1.541 ( -1.021 -0.590 -0.552) 1.302 1.702 ( 3.867 2.233 2.755) 5.247 2.091 ( -2.924 -1.688 -2.839) 4.411 2.735 ( -0.966 -0.557 -2.043) 2.328 3.777 ( 6.682 3.858 0.315) 7.722 3.793 ( 13.855 7.999 0.273) 16.001 3.862 ( 5.495 3.173 0.605) 6.374 5.133 ( -13.453 -7.767 -0.052) 15.534 5.317 ( -14.518 -8.382 -0.057) 16.764 6.805 ( -8.259 -4.768 -0.500) 9.549 13.901 ( 6.288 3.630 -0.285) 7.266 14.345 ( 14.971 8.644 0.540) 17.296 15.370 ( -8.092 -4.672 0.759) 9.374 16.510 ( -4.654 -2.687 0.182) 5.377 17.192 ( 3.747 2.163 -3.925) 5.841 18.529 ( -8.958 -5.172 0.779) 10.373 ======================= Grid point 271 (48/120) ======================= q-point: ( 0.45 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.687 1.551 -0.206) 3.110 1.308 ( 4.612 2.662 -6.848) 8.675 1.500 ( -2.056 -1.187 0.616) 2.453 1.732 ( -1.939 -1.119 1.195) 2.538 2.068 ( 1.439 0.831 2.588) 3.075 2.622 ( -5.258 -3.036 -2.981) 6.763 3.809 ( 0.048 0.027 1.155) 1.156 4.103 ( 8.458 4.883 -0.247) 9.770 4.187 ( 14.509 8.377 0.192) 16.754 4.842 ( -8.811 -5.087 0.055) 10.175 4.951 ( -13.402 -7.738 -0.078) 15.475 6.667 ( -2.963 -1.711 -0.675) 3.487 14.015 ( 2.743 1.584 -0.110) 3.170 14.713 ( 15.089 8.711 0.147) 17.423 15.129 ( -11.676 -6.741 1.000) 13.520 16.425 ( -2.049 -1.183 0.174) 2.373 17.284 ( 3.191 1.842 -2.243) 4.314 18.346 ( -5.386 -3.109 -0.567) 6.245 ======================= Grid point 272 (49/120) ======================= q-point: (-0.45 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.363 -0.210 -0.174) 0.454 1.321 ( -4.535 -2.618 -9.943) 11.237 1.460 ( -0.884 -0.510 0.535) 1.152 1.648 ( -3.177 -1.835 4.618) 5.898 2.127 ( 2.320 1.340 2.372) 3.578 2.581 ( 2.234 1.290 -3.706) 4.516 3.811 ( 0.150 0.087 1.177) 1.190 4.099 ( -8.722 -5.036 -0.283) 10.075 4.183 ( -14.596 -8.427 0.189) 16.855 4.845 ( 8.948 5.166 0.071) 10.332 4.949 ( 13.070 7.546 -0.089) 15.092 6.665 ( 2.750 1.588 -0.684) 3.248 14.019 ( -2.386 -1.378 -0.085) 2.757 14.787 ( -13.894 -8.022 0.455) 16.050 15.084 ( 12.749 7.360 0.862) 14.746 16.423 ( 1.822 1.052 0.158) 2.110 17.307 ( -1.680 -0.970 -2.170) 2.911 18.311 ( 2.872 1.658 -0.723) 3.394 ======================= Grid point 273 (50/120) ======================= q-point: (-0.36 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -9.569 -5.524 -4.069) 11.774 1.160 ( -4.039 -2.332 1.966) 5.061 1.458 ( 0.280 0.162 -1.454) 1.489 1.594 ( -2.227 -1.286 4.296) 5.007 2.171 ( 1.799 1.038 -1.799) 2.748 2.648 ( 0.188 0.109 -2.995) 3.003 3.787 ( -7.225 -4.172 0.337) 8.350 3.797 ( -13.392 -7.732 0.330) 15.467 3.850 ( -4.860 -2.806 0.571) 5.641 5.136 ( 13.416 7.746 -0.032) 15.492 5.306 ( 14.221 8.211 -0.111) 16.421 6.797 ( 8.094 4.673 -0.530) 9.361 13.913 ( -5.947 -3.433 -0.209) 6.870 14.427 ( -15.260 -8.810 0.968) 17.648 15.360 ( 9.456 5.460 0.736) 10.944 16.502 ( 4.437 2.562 0.134) 5.125 17.226 ( -4.097 -2.365 -3.973) 6.178 18.462 ( 8.748 5.051 0.614) 10.120 ======================= Grid point 274 (51/120) ======================= q-point: (-0.27 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -6.931 -4.002 3.530) 8.747 1.032 ( -6.576 -3.797 4.370) 8.761 1.455 ( -0.683 -0.394 -3.082) 3.181 1.511 ( -5.107 -2.949 4.278) 7.286 2.228 ( 2.866 1.655 -4.170) 5.324 2.468 ( -14.646 -8.456 -2.350) 17.074 3.530 ( -10.015 -5.782 -0.086) 11.564 3.652 ( 1.038 0.599 0.517) 1.306 3.844 ( 0.659 0.381 0.900) 1.178 5.448 ( 12.032 6.947 -0.081) 13.894 5.597 ( 9.873 5.700 -0.234) 11.403 7.036 ( 11.194 6.463 -0.293) 12.929 13.757 ( -6.571 -3.794 -0.432) 7.599 14.073 ( -13.777 -7.954 1.018) 15.941 15.530 ( 4.825 2.785 0.655) 5.609 16.618 ( 4.816 2.780 0.145) 5.563 17.139 ( -2.969 -1.714 -5.785) 6.725 18.695 ( 10.088 5.824 2.228) 11.860 ======================= Grid point 275 (52/120) ======================= q-point: (-0.18 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -3.748 -2.164 10.348) 11.217 0.847 ( -8.586 -4.957 6.937) 12.100 1.330 ( -10.185 -5.880 6.828) 13.599 1.427 ( -1.454 -0.839 -3.718) 4.079 2.007 ( -18.999 -10.969 -5.551) 22.629 2.368 ( 6.782 3.916 -1.287) 7.936 3.336 ( -6.104 -3.524 -0.051) 7.049 3.746 ( 4.960 2.864 0.436) 5.744 3.861 ( 0.719 0.415 0.719) 1.098 5.701 ( 8.843 5.106 -0.094) 10.212 5.785 ( 5.967 3.445 -0.246) 6.894 7.304 ( 10.488 6.055 0.004) 12.110 13.614 ( -5.100 -2.944 -0.680) 5.928 13.777 ( -10.706 -6.181 0.418) 12.370 15.606 ( 1.824 1.053 0.345) 2.135 16.722 ( 3.713 2.144 0.221) 4.293 17.070 ( -3.435 -1.983 -6.811) 7.882 18.936 ( 9.954 5.747 3.729) 12.084 ======================= Grid point 276 (53/120) ======================= q-point: (-0.09 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -7.671 -4.429 10.083) 13.422 0.692 ( -6.785 -3.917 11.683) 14.067 1.054 ( -10.144 -5.857 15.663) 19.558 1.397 ( -0.818 -0.472 -3.571) 3.694 1.597 ( -14.081 -8.130 -5.789) 17.260 2.594 ( 11.293 6.520 -2.656) 13.308 3.232 ( -2.634 -1.521 -0.047) 3.042 3.846 ( 2.937 1.696 0.443) 3.420 3.876 ( 0.449 0.259 0.586) 0.783 5.865 ( 4.668 2.695 -0.085) 5.391 5.890 ( 2.771 1.600 -0.162) 3.203 7.517 ( 6.840 3.949 0.212) 7.901 13.518 ( -2.797 -1.615 -0.883) 3.348 13.565 ( -6.664 -3.847 -0.729) 7.729 15.633 ( 0.681 0.393 0.141) 0.799 16.792 ( 2.031 1.173 0.330) 2.369 16.945 ( -6.980 -4.030 -5.090) 9.533 19.174 ( 9.485 5.476 3.299) 11.438 ======================= Grid point 278 (54/120) ======================= q-point: ( 0.09 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 3.098 4.974 10.321) 11.868 0.818 ( 5.659 8.676 8.372) 13.319 1.266 ( 7.738 11.269 8.849) 16.284 1.469 ( 4.697 3.247 -3.320) 6.605 1.856 ( 8.969 16.404 -6.181) 19.691 2.418 ( -4.691 -8.424 -1.501) 9.758 3.302 ( 3.113 5.438 -0.069) 6.266 3.780 ( -2.533 -4.668 0.467) 5.332 3.865 ( -0.449 -0.711 0.658) 1.068 5.746 ( -4.972 -8.633 -0.079) 9.963 5.833 ( -2.114 -4.105 -0.251) 4.624 7.372 ( -5.399 -9.874 0.095) 11.254 13.577 ( 1.982 5.068 -0.908) 5.517 13.696 ( 4.273 9.219 0.379) 10.168 15.612 ( -1.172 -1.427 0.242) 1.862 16.750 ( -1.483 -3.588 0.297) 3.894 17.042 ( 2.165 4.494 -6.826) 8.455 19.011 ( -4.668 -9.908 3.909) 11.630 ======================= Grid point 279 (55/120) ======================= q-point: ( 0.18 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 5.144 3.954 6.539) 9.211 0.993 ( 3.208 8.519 4.532) 10.169 1.494 ( 6.938 5.851 4.857) 10.294 1.600 ( 1.275 9.795 -1.988) 10.075 2.171 ( 5.919 1.275 -6.449) 8.846 2.335 ( 7.331 2.131 -0.793) 7.676 3.466 ( 6.343 9.016 -0.165) 11.025 3.677 ( -2.833 -3.248 0.593) 4.351 3.847 ( -0.525 -0.816 0.772) 1.240 5.511 ( -8.529 -12.797 -0.038) 15.379 5.724 ( -5.790 -3.459 -0.287) 6.751 7.133 ( -8.502 -10.874 -0.133) 13.804 13.695 ( 4.268 6.602 -0.837) 7.906 13.910 ( 8.143 10.293 1.022) 13.164 15.556 ( -2.844 -2.837 0.446) 4.042 16.663 ( -3.225 -4.682 0.279) 5.692 17.110 ( 1.525 3.044 -6.195) 7.069 18.815 ( -6.197 -8.998 2.813) 11.282 ======================= Grid point 280 (56/120) ======================= q-point: ( 0.27 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 5.740 4.352 1.132) 7.292 1.119 ( 2.937 6.200 1.487) 7.020 1.635 ( 2.513 3.829 2.229) 5.094 1.697 ( -3.158 12.853 0.725) 13.255 2.123 ( -2.968 -2.804 -4.108) 5.792 2.608 ( 12.764 -2.773 -1.782) 13.183 3.588 ( 4.953 -1.057 0.296) 5.073 3.791 ( 6.782 12.879 0.239) 14.557 3.839 ( 1.982 1.751 0.692) 2.733 5.179 ( -10.514 -17.545 0.059) 20.454 5.547 ( -11.295 -0.999 -0.229) 11.341 6.866 ( -7.788 -10.659 -0.317) 13.205 13.856 ( 5.046 7.178 -0.652) 8.798 14.200 ( 11.698 10.645 0.878) 15.841 15.441 ( -5.522 -5.083 0.607) 7.529 16.544 ( -3.839 -5.208 0.297) 6.477 17.180 ( 2.091 4.679 -4.725) 6.971 18.600 ( -7.085 -8.969 1.472) 11.524 ======================= Grid point 281 (57/120) ======================= q-point: ( 0.36 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 2.661 3.313 -0.916) 4.347 1.249 ( 5.133 4.058 -3.867) 7.601 1.652 ( -6.346 7.950 0.337) 10.177 1.767 ( -1.587 6.587 2.079) 7.087 2.061 ( -0.927 -1.071 0.007) 1.416 2.652 ( -1.091 -5.177 -1.755) 5.574 3.780 ( 9.649 0.060 0.263) 9.653 3.840 ( 8.184 -0.513 0.857) 8.244 4.155 ( 9.370 16.519 -0.054) 18.992 4.783 ( -9.784 -22.028 0.218) 24.104 5.305 ( -16.410 4.269 -0.203) 16.958 6.661 ( -2.920 -9.057 -0.511) 9.530 14.004 ( 2.981 6.069 -0.446) 6.776 14.542 ( 13.944 9.793 0.424) 17.044 15.245 ( -9.070 -7.244 0.709) 11.629 16.433 ( -2.322 -4.538 0.345) 5.109 17.283 ( 2.272 6.627 -2.916) 7.589 18.387 ( -5.745 -8.313 0.116) 10.105 ======================= Grid point 282 (58/120) ======================= q-point: ( 0.45 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.739 1.526 -1.191) 2.073 1.337 ( 0.662 -0.307 -9.140) 9.169 1.607 ( -7.045 8.171 1.815) 10.940 1.746 ( -6.660 4.998 1.747) 8.509 2.084 ( 3.144 0.484 3.755) 4.922 2.576 ( -1.760 -0.564 -2.656) 3.236 3.806 ( 0.267 -0.211 0.986) 1.043 4.062 ( 3.209 -6.724 -0.156) 7.452 4.375 ( -3.765 5.458 0.146) 6.632 4.485 ( 10.195 -15.953 0.445) 18.938 5.141 ( -8.696 14.818 -0.294) 17.184 6.585 ( 3.401 -6.089 -0.606) 7.001 14.067 ( -1.743 3.282 -0.335) 3.731 14.867 ( 7.166 3.181 -0.457) 7.854 14.992 ( -5.508 -3.677 1.468) 6.783 16.384 ( 1.323 -2.524 0.364) 2.873 17.361 ( -1.745 5.244 -1.807) 5.815 18.263 ( 0.828 -4.637 -0.781) 4.774 ======================= Grid point 284 (59/120) ======================= q-point: (-0.45 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -2.282 -0.173 -0.629) 2.373 1.237 ( -7.636 -4.043 -6.882) 11.046 1.589 ( -4.528 7.230 2.306) 8.837 1.680 ( -7.736 8.365 2.323) 11.628 2.144 ( 2.343 0.676 0.405) 2.472 2.589 ( 2.840 -1.949 -2.570) 4.298 3.792 ( -6.113 -10.412 0.235) 12.076 3.822 ( -2.029 -5.299 0.862) 5.740 4.154 ( -18.826 0.271 -0.045) 18.828 4.787 ( 23.624 -2.481 0.246) 23.755 5.300 ( 4.268 16.295 -0.228) 16.847 6.657 ( 9.100 -1.983 -0.529) 9.328 14.009 ( -6.365 0.336 -0.381) 6.386 14.611 ( -14.689 -8.241 0.768) 16.860 15.220 ( 11.931 5.283 0.592) 13.061 16.428 ( 4.873 -0.278 0.320) 4.891 17.314 ( -6.361 1.180 -2.873) 7.079 18.338 ( 8.664 1.039 -0.050) 8.727 ======================= Grid point 285 (60/120) ======================= q-point: (-0.36 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -8.941 -3.052 -0.598) 9.467 1.146 ( -5.774 0.145 1.939) 6.093 1.560 ( -4.956 2.821 2.853) 6.377 1.633 ( -8.975 10.406 -0.113) 13.742 2.189 ( 2.234 0.595 -3.088) 3.857 2.533 ( -3.728 -10.856 -2.376) 11.722 3.588 ( -1.751 -5.146 0.275) 5.443 3.792 ( -13.285 0.229 0.301) 13.291 3.840 ( -3.450 -0.451 0.661) 3.542 5.180 ( 20.362 0.274 0.064) 20.364 5.539 ( 6.323 9.576 -0.263) 11.478 6.860 ( 12.956 1.609 -0.347) 13.060 13.866 ( -8.308 -1.186 -0.544) 8.410 14.259 ( -15.127 -6.858 1.119) 16.647 15.442 ( 7.986 2.471 0.637) 8.384 16.537 ( 6.216 0.930 0.255) 6.291 17.203 ( -5.484 -0.358 -4.817) 7.308 18.550 ( 11.245 3.404 1.397) 11.832 ======================= Grid point 286 (61/120) ======================= q-point: (-0.27 0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -6.264 -0.524 6.406) 8.975 1.010 ( -9.504 0.118 4.629) 10.572 1.461 ( -7.914 -0.088 4.630) 9.169 1.557 ( -9.215 6.832 -2.482) 11.737 2.193 ( -7.876 -7.120 -6.706) 12.558 2.308 ( -1.642 -1.591 -0.081) 2.288 3.466 ( -10.804 -0.989 -0.167) 10.851 3.676 ( 3.963 0.876 0.572) 4.099 3.848 ( 0.978 0.029 0.771) 1.246 5.511 ( 15.363 0.982 -0.038) 15.394 5.718 ( 5.877 3.797 -0.300) 7.004 7.128 ( 13.621 2.363 -0.149) 13.825 13.706 ( -7.568 -1.311 -0.746) 7.717 13.939 ( -13.375 -4.454 1.032) 14.135 15.563 ( 3.992 0.473 0.498) 4.051 16.656 ( 5.519 1.038 0.240) 5.621 17.119 ( -3.556 -0.553 -6.274) 7.232 18.789 ( 11.167 3.095 2.836) 11.930 ======================= Grid point 291 (62/120) ======================= q-point: ( 0.18 0.18 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 4.361 6.662 1.208) 8.054 1.139 ( 2.089 5.341 1.417) 5.908 1.593 ( 4.305 3.685 4.279) 7.101 1.863 ( 10.241 12.151 -0.327) 15.894 2.161 ( -4.008 1.345 -4.925) 6.491 2.371 ( 3.880 -0.171 -1.223) 4.071 3.548 ( -0.897 -1.783 0.375) 2.031 3.798 ( 8.976 15.248 0.037) 17.694 3.829 ( -0.558 -0.482 0.745) 1.048 5.182 ( -10.692 -18.517 0.119) 21.383 5.646 ( -2.087 -4.059 -0.327) 4.576 6.876 ( -7.446 -13.268 -0.204) 15.216 13.854 ( 4.487 8.300 -0.966) 9.485 14.164 ( 6.066 13.774 1.251) 15.103 15.466 ( -3.629 -6.080 0.517) 7.099 16.548 ( -3.265 -6.115 0.389) 6.943 17.195 ( 2.380 5.318 -5.099) 7.742 18.601 ( -4.914 -11.241 1.771) 12.395 ======================= Grid point 292 (63/120) ======================= q-point: ( 0.27 0.18 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 3.541 5.514 -3.198) 7.292 1.222 ( 2.508 3.689 -1.428) 4.683 1.691 ( 3.024 2.291 3.482) 5.150 2.022 ( -3.799 7.064 0.087) 8.021 2.117 ( -8.222 9.557 -1.150) 12.660 2.498 ( 12.835 -4.449 -0.627) 13.599 3.565 ( 6.511 -0.706 0.428) 6.563 3.813 ( -0.234 -0.782 0.703) 1.077 4.158 ( 9.821 17.216 -0.065) 19.820 4.752 ( -12.550 -22.833 0.330) 26.056 5.557 ( -6.583 2.080 -0.311) 6.911 6.610 ( -5.582 -13.624 -0.267) 14.726 14.023 ( 3.855 8.449 -1.071) 9.348 14.438 ( 9.288 11.798 0.896) 15.042 15.303 ( -6.179 -8.174 0.406) 10.255 16.424 ( -2.995 -5.999 0.618) 6.733 17.319 ( 3.134 8.592 -3.476) 9.784 18.384 ( -5.616 -11.483 0.740) 12.804 ======================= Grid point 293 (64/120) ======================= q-point: ( 0.36 0.18 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.678 2.896 -3.210) 4.376 1.307 ( 2.728 1.297 -6.817) 7.456 1.736 ( -1.389 2.508 1.894) 3.436 1.998 ( -6.207 8.131 0.710) 10.254 2.056 ( -2.837 1.519 3.100) 4.468 2.633 ( -0.675 6.738 0.203) 6.775 3.783 ( 9.244 0.223 0.092) 9.247 3.821 ( 9.275 -1.128 0.733) 9.372 4.280 ( -10.015 -24.581 0.555) 26.549 4.447 ( 3.794 9.739 0.155) 10.453 5.465 ( -10.159 11.141 -0.346) 15.081 6.430 ( 1.912 -12.999 -0.384) 13.144 14.142 ( -0.201 6.782 -1.015) 6.861 14.733 ( 11.232 7.952 0.225) 13.764 15.079 ( -8.601 -8.209 0.512) 11.900 16.335 ( -0.275 -4.448 0.808) 4.529 17.461 ( 0.340 10.120 -1.888) 10.300 18.190 ( -1.796 -10.433 -0.309) 10.591 ======================= Grid point 294 (65/120) ======================= q-point: (-0.55 0.18 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.971 1.353 -2.598) 3.086 1.301 ( -3.118 -2.503 -8.658) 9.537 1.701 ( -4.334 2.570 3.910) 6.378 1.974 ( -6.543 10.252 0.071) 12.162 2.099 ( 4.243 2.711 2.892) 5.806 2.613 ( -7.782 4.073 0.040) 8.784 3.792 ( -8.243 -14.593 0.083) 16.760 3.803 ( -0.211 -1.856 0.689) 1.991 4.283 ( 25.090 -3.515 0.545) 25.341 4.451 ( -9.212 1.434 0.209) 9.325 5.464 ( -4.733 14.364 -0.355) 15.128 6.429 ( 10.202 -8.138 -0.389) 13.056 14.142 ( -5.698 3.479 -0.976) 6.747 14.770 ( -11.097 -6.870 0.354) 13.056 15.055 ( 11.319 4.447 0.422) 12.169 16.334 ( 3.852 -1.986 0.801) 4.407 17.476 ( -7.869 4.855 -1.840) 9.428 18.170 ( 8.355 -3.708 -0.387) 9.149 ======================= Grid point 295 (66/120) ======================= q-point: (-0.45 0.18 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -7.949 -1.944 -4.688) 9.431 1.221 ( -3.054 0.001 -1.029) 3.222 1.653 ( -3.792 1.968 4.637) 6.305 1.972 ( -6.837 11.107 -0.742) 13.064 2.205 ( -1.640 8.749 -0.327) 8.908 2.440 ( -3.940 -12.838 -1.085) 13.472 3.563 ( -2.498 -5.905 0.425) 6.426 3.812 ( 0.787 -0.034 0.679) 1.040 4.158 ( -19.669 0.091 -0.057) 19.670 4.755 ( 25.822 -0.772 0.346) 25.836 5.554 ( 1.402 6.985 -0.325) 7.131 6.608 ( 14.496 -1.813 -0.278) 14.612 14.024 ( -9.064 0.705 -1.000) 9.146 14.468 ( -14.551 -4.801 1.002) 15.355 15.296 ( 10.609 1.963 0.369) 10.795 16.421 ( 6.597 -0.192 0.606) 6.628 17.334 ( -9.019 0.294 -3.481) 9.671 18.360 ( 12.390 1.215 0.687) 12.468 ======================= Grid point 303 (67/120) ======================= q-point: ( 0.27 0.27 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.242 3.833 -5.731) 6.899 1.276 ( 2.431 1.601 -4.855) 5.660 1.743 ( 3.022 2.708 3.239) 5.192 2.030 ( -0.483 -0.084 1.165) 1.264 2.186 ( -4.035 -6.112 0.951) 7.385 2.692 ( 11.690 18.898 1.875) 22.300 3.582 ( 2.280 3.402 0.367) 4.112 3.799 ( -0.228 -0.481 0.401) 0.666 4.252 ( -14.225 -24.364 0.529) 28.218 4.462 ( 6.113 10.830 0.163) 12.437 5.642 ( 3.582 6.060 -0.364) 7.049 6.319 ( -7.775 -13.511 -0.243) 15.590 14.186 ( 3.807 6.502 -1.487) 7.680 14.676 ( 4.949 10.743 0.608) 11.844 15.110 ( -5.099 -9.973 0.159) 11.202 16.312 ( -2.388 -4.244 1.050) 4.982 17.526 ( 5.434 10.656 -2.073) 12.140 18.135 ( -5.931 -11.851 0.039) 13.252 ======================= Grid point 304 (68/120) ======================= q-point: ( 0.36 0.27 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.538 1.847 -5.129) 5.478 1.307 ( 0.143 -0.918 -7.351) 7.409 1.786 ( -1.608 1.816 1.291) 2.748 2.044 ( 0.662 0.582 3.780) 3.881 2.083 ( -0.248 -0.705 1.781) 1.931 2.937 ( -9.717 16.661 2.619) 19.464 3.788 ( -4.106 -17.670 0.380) 18.145 3.788 ( 6.818 -1.195 0.031) 6.923 3.799 ( 8.633 -0.929 0.600) 8.703 4.578 ( -1.659 2.909 0.300) 3.362 5.745 ( -8.169 14.098 -0.340) 16.298 6.136 ( 8.127 -14.076 -0.291) 16.256 14.261 ( -2.172 3.710 -1.676) 4.614 14.845 ( 0.191 1.942 0.123) 1.955 14.942 ( 0.767 -3.302 0.340) 3.407 16.265 ( 1.069 -1.882 1.272) 2.510 17.682 ( -5.351 10.051 -1.140) 11.444 17.968 ( 5.243 -9.951 -0.562) 11.262 ======================= Grid point 399 (69/120) ======================= 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 2.11e-04 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 10.510) 10.510 0.772 ( 0.000 0.000 10.510) 10.510 1.311 ( 0.000 -0.000 -4.853) 4.853 1.311 ( 0.000 0.000 -4.853) 4.853 1.362 ( 0.000 0.000 18.899) 18.899 2.588 ( 0.000 0.000 -10.503) 10.503 3.201 ( -0.000 0.000 -0.043) 0.043 3.892 ( 0.000 0.000 0.474) 0.474 3.892 ( 0.000 -0.000 0.474) 0.474 5.920 ( 0.000 -0.000 -0.067) 0.067 5.920 ( -0.000 0.000 -0.067) 0.067 7.603 ( -0.000 0.000 -0.206) 0.206 13.461 ( 0.000 0.000 -0.867) 0.867 13.461 ( 0.000 0.000 -0.867) 0.867 15.644 ( -0.000 0.000 0.106) 0.106 16.827 ( 0.000 0.000 0.347) 0.347 16.827 ( 0.000 0.000 0.347) 0.347 19.313 ( 0.000 -0.000 -0.217) 0.217 ======================= Grid point 400 (70/120) ======================= q-point: ( 0.09 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 4.757 2.747 9.256) 10.763 0.937 ( 8.995 5.193 10.646) 14.873 1.346 ( 2.235 1.290 -4.979) 5.608 1.382 ( 3.352 1.935 11.496) 12.130 1.456 ( 12.203 7.046 -2.654) 14.339 2.480 ( -7.496 -4.328 -7.697) 11.583 3.231 ( 2.618 1.512 -0.040) 3.024 3.857 ( -2.873 -1.659 0.452) 3.348 3.887 ( -0.389 -0.225 0.519) 0.687 5.864 ( -4.688 -2.707 -0.074) 5.414 5.888 ( -2.705 -1.562 -0.128) 3.126 7.520 ( -6.517 -3.763 -0.055) 7.526 13.487 ( 2.468 1.425 -0.692) 2.933 13.552 ( 6.669 3.850 -0.680) 7.731 15.634 ( -0.838 -0.484 0.109) 0.974 16.807 ( -1.826 -1.054 0.235) 2.121 16.873 ( 3.221 1.859 -1.792) 4.128 19.220 ( -6.910 -3.990 1.015) 8.043 ======================= Grid point 401 (71/120) ======================= q-point: ( 0.18 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 4.896 2.827 6.795) 8.839 1.058 ( 1.803 1.041 9.451) 9.677 1.415 ( 3.318 1.915 -4.561) 5.957 1.507 ( 6.499 3.752 6.888) 10.186 1.877 ( 18.825 10.868 -6.355) 22.647 2.314 ( -3.939 -2.274 -3.615) 5.810 3.334 ( 6.062 3.500 -0.040) 7.000 3.760 ( -4.896 -2.827 0.418) 5.669 3.875 ( -0.573 -0.331 0.637) 0.918 5.699 ( -8.888 -5.132 -0.078) 10.264 5.788 ( -5.713 -3.299 -0.264) 6.602 7.310 ( -10.502 -6.063 -0.132) 12.128 13.580 ( 5.177 2.989 -0.471) 5.997 13.757 ( 10.067 5.812 0.438) 11.633 15.602 ( -1.920 -1.108 0.303) 2.238 16.739 ( -3.719 -2.147 0.112) 4.296 16.947 ( 2.767 1.597 -4.014) 5.130 19.019 ( -9.274 -5.355 1.687) 10.841 ======================= Grid point 402 (72/120) ======================= q-point: ( 0.27 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 3.478 2.008 4.021) 5.684 1.085 ( 1.125 0.650 4.277) 4.469 1.488 ( 2.367 1.366 -3.162) 4.179 1.660 ( 5.810 3.354 4.695) 8.188 2.054 ( -1.907 -1.101 -7.097) 7.431 2.501 ( 14.969 8.643 -1.790) 17.378 3.527 ( 9.927 5.731 -0.065) 11.463 3.662 ( -1.493 -0.862 0.473) 1.788 3.862 ( -0.408 -0.235 0.785) 0.916 5.444 ( -12.069 -6.968 -0.059) 13.936 5.605 ( -9.685 -5.592 -0.304) 11.188 7.040 ( -11.406 -6.585 -0.334) 13.174 13.729 ( 6.972 4.025 -0.261) 8.055 14.032 ( 12.779 7.378 1.258) 14.810 15.531 ( -4.261 -2.460 0.607) 4.957 16.633 ( -4.970 -2.869 0.051) 5.739 17.015 ( 3.272 1.889 -4.178) 5.633 18.784 ( -10.213 -5.896 0.970) 11.833 ======================= Grid point 403 (73/120) ======================= q-point: ( 0.36 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 1.861 1.074 -2.130) 3.025 1.131 ( 2.553 1.474 1.767) 3.438 1.520 ( 0.288 0.166 -1.443) 1.481 1.766 ( 2.393 1.382 3.615) 4.550 2.025 ( 0.981 0.566 -3.510) 3.688 2.686 ( -1.108 -0.640 -2.622) 2.917 3.783 ( 8.480 4.896 0.240) 9.795 3.799 ( 13.528 7.810 0.303) 15.623 3.874 ( 3.736 2.157 0.548) 4.348 5.133 ( -13.391 -7.731 -0.007) 15.462 5.315 ( -14.405 -8.317 -0.179) 16.634 6.794 ( -8.431 -4.867 -0.514) 9.749 13.896 ( 6.442 3.719 -0.107) 7.439 14.366 ( 14.723 8.500 1.352) 17.054 15.384 ( -8.108 -4.681 0.585) 9.381 16.513 ( -4.640 -2.679 0.068) 5.359 17.118 ( 5.226 3.017 -3.011) 6.743 18.536 ( -10.076 -5.818 -0.128) 11.636 ======================= Grid point 404 (74/120) ======================= q-point: ( 0.45 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.637 0.368 -7.143) 7.181 1.183 ( 1.712 0.988 0.162) 1.983 1.508 ( -1.092 -0.631 0.129) 1.268 1.774 ( -1.051 -0.607 2.505) 2.783 2.108 ( 4.682 2.703 1.311) 5.563 2.555 ( -6.546 -3.780 -3.306) 8.251 3.832 ( 0.137 0.079 1.035) 1.047 4.097 ( 8.303 4.794 -0.269) 9.592 4.190 ( 14.625 8.444 0.132) 16.888 4.843 ( -8.710 -5.029 0.081) 10.058 4.949 ( -13.489 -7.788 -0.097) 15.576 6.654 ( -3.021 -1.744 -0.614) 3.542 14.013 ( 2.789 1.610 -0.049) 3.220 14.724 ( 14.415 8.322 0.858) 16.667 15.145 ( -11.298 -6.523 0.492) 13.055 16.428 ( -2.028 -1.171 0.122) 2.345 17.242 ( 4.023 2.323 -1.738) 4.960 18.330 ( -5.940 -3.429 -0.897) 6.917 ======================= Grid point 405 (75/120) ======================= q-point: (-0.45 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -2.631 -1.519 -7.691) 8.269 1.209 ( 0.309 0.179 -0.454) 0.578 1.476 ( -1.476 -0.852 0.870) 1.914 1.742 ( -1.433 -0.828 4.203) 4.517 2.157 ( -1.499 -0.865 0.523) 1.808 2.508 ( 3.602 2.079 -2.946) 5.097 3.834 ( 0.061 0.035 1.004) 1.007 4.093 ( -8.564 -4.944 -0.210) 9.891 4.187 ( -14.673 -8.472 0.209) 16.944 4.846 ( 8.831 5.099 0.037) 10.198 4.947 ( 13.202 7.622 -0.057) 15.245 6.651 ( 2.842 1.641 -0.566) 3.330 14.017 ( -2.475 -1.429 -0.123) 2.861 14.786 ( -13.043 -7.530 -0.480) 15.069 15.108 ( 11.919 6.882 1.339) 13.828 16.426 ( 1.829 1.056 0.169) 2.119 17.260 ( -2.812 -1.623 -2.149) 3.893 18.301 ( 3.833 2.213 -0.276) 4.435 ======================= Grid point 406 (76/120) ======================= q-point: (-0.36 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -3.221 -1.859 -2.558) 4.514 1.193 ( -1.716 -0.991 0.970) 2.206 1.439 ( -1.668 -0.963 -0.262) 1.944 1.699 ( -2.369 -1.368 5.495) 6.138 2.109 ( -1.273 -0.735 -4.243) 4.490 2.602 ( 0.737 0.425 -1.202) 1.473 3.791 ( -9.264 -5.348 0.022) 10.697 3.803 ( -13.151 -7.593 0.252) 15.187 3.865 ( -2.874 -1.659 0.777) 3.408 5.135 ( 13.359 7.713 -0.063) 15.425 5.305 ( 14.155 8.173 0.024) 16.345 6.787 ( 8.288 4.785 -0.383) 9.578 13.908 ( -6.143 -3.547 -0.328) 7.101 14.436 ( -15.010 -8.666 -0.078) 17.332 15.376 ( 9.305 5.372 0.786) 10.773 16.506 ( 4.451 2.570 0.210) 5.144 17.144 ( -5.619 -3.244 -3.688) 7.463 18.481 ( 9.982 5.763 1.098) 11.578 ======================= Grid point 407 (77/120) ======================= q-point: (-0.27 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.462 -0.267 4.642) 4.673 1.125 ( -3.964 -2.289 4.350) 6.315 1.392 ( -2.236 -1.291 -2.873) 3.863 1.617 ( -4.538 -2.620 5.841) 7.847 2.102 ( -0.361 -0.208 -7.574) 7.585 2.444 ( -12.428 -7.175 -0.237) 14.352 3.528 ( -9.969 -5.756 -0.092) 11.512 3.663 ( 1.058 0.611 0.443) 1.299 3.862 ( 0.500 0.289 0.789) 0.977 5.446 ( 12.015 6.937 -0.093) 13.874 5.594 ( 9.795 5.655 -0.056) 11.311 7.031 ( 11.401 6.582 -0.158) 13.165 13.746 ( -6.801 -3.927 -0.600) 7.876 14.085 ( -13.901 -8.026 0.100) 16.052 15.542 ( 4.562 2.634 0.429) 5.286 16.622 ( 4.865 2.809 0.267) 5.624 17.029 ( -3.718 -2.146 -4.594) 6.287 18.740 ( 11.045 6.377 2.007) 12.910 ======================= Grid point 408 (78/120) ======================= q-point: (-0.18 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -6.224 -3.593 7.753) 10.571 1.010 ( -0.475 -0.275 9.710) 9.726 1.339 ( -1.872 -1.081 -4.802) 5.267 1.488 ( -5.763 -3.327 8.094) 10.478 1.881 ( -17.930 -10.352 -6.691) 21.758 2.319 ( 4.134 2.387 -3.163) 5.727 3.335 ( -6.087 -3.514 -0.054) 7.029 3.756 ( 4.946 2.856 0.478) 5.731 3.876 ( 0.580 0.335 0.622) 0.914 5.699 ( 8.850 5.109 -0.089) 10.219 5.782 ( 5.985 3.455 -0.115) 6.911 7.305 ( 10.679 6.165 0.012) 12.331 13.598 ( -5.282 -3.050 -0.830) 6.156 13.778 ( -11.418 -6.592 -0.203) 13.185 15.611 ( 1.599 0.923 0.137) 1.851 16.728 ( 3.789 2.188 0.339) 4.389 16.955 ( -2.840 -1.640 -4.195) 5.325 18.998 ( 10.203 5.890 2.244) 11.993 ======================= Grid point 409 (79/120) ======================= q-point: (-0.09 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 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -5.635 -3.253 9.813) 11.774 0.917 ( -7.788 -4.497 10.271) 13.651 1.309 ( -0.600 -0.346 -4.995) 5.043 1.380 ( -2.511 -1.450 14.164) 14.458 1.480 ( -12.722 -7.345 -4.946) 15.500 2.481 ( 7.381 4.261 -7.563) 11.394 3.232 ( -2.634 -1.521 -0.043) 3.042 3.856 ( 2.970 1.715 0.474) 3.462 3.888 ( 0.374 0.216 0.509) 0.668 5.864 ( 4.680 2.702 -0.074) 5.404 5.887 ( 2.833 1.636 -0.098) 3.273 7.519 ( 6.667 3.849 -0.011) 7.699 13.499 ( -2.876 -1.661 -0.927) 3.448 13.549 ( -7.171 -4.140 -0.727) 8.313 15.636 ( 0.661 0.381 0.076) 0.767 16.799 ( 2.081 1.201 0.383) 2.433 16.879 ( -3.357 -1.938 -1.897) 4.315 19.216 ( 7.355 4.247 1.137) 8.569 ======================= Grid point 411 (80/120) ======================= q-point: ( 0.09 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 2.096 7.246 8.009) 11.002 1.023 ( 3.526 2.221 10.114) 10.939 1.384 ( 5.594 3.463 -4.883) 8.193 1.460 ( 3.869 5.418 9.087) 11.265 1.728 ( 8.699 16.602 -6.007) 19.682 2.350 ( -3.931 -6.416 -4.702) 8.873 3.301 ( 3.094 5.398 -0.049) 6.222 3.790 ( -2.513 -4.624 0.467) 5.283 3.878 ( -0.390 -0.621 0.578) 0.934 5.745 ( -4.965 -8.612 -0.071) 9.941 5.829 ( -2.210 -4.164 -0.183) 4.718 7.373 ( -5.537 -9.986 -0.017) 11.419 13.559 ( 2.095 5.072 -0.775) 5.542 13.699 ( 5.164 10.017 -0.054) 11.270 15.616 ( -1.036 -1.271 0.158) 1.647 16.756 ( -1.571 -3.609 0.262) 3.944 16.934 ( 1.538 3.277 -3.723) 5.193 19.070 ( -4.824 -9.659 1.903) 10.963 ======================= Grid point 412 (81/120) ======================= q-point: ( 0.18 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 1.590 1.289 6.156) 6.487 1.094 ( 1.152 3.721 4.889) 6.251 1.544 ( 1.924 11.003 -2.862) 11.531 1.604 ( 5.305 5.497 5.136) 9.205 2.021 ( 6.227 1.860 -7.797) 10.150 2.314 ( 7.655 2.447 -1.217) 8.128 3.463 ( 6.314 8.839 -0.117) 10.863 3.688 ( -2.815 -3.078 0.510) 4.202 3.863 ( -0.391 -0.802 0.683) 1.124 5.511 ( -8.518 -12.689 -0.038) 15.283 5.717 ( -5.799 -3.492 -0.292) 6.776 7.130 ( -8.681 -10.931 -0.185) 13.960 13.680 ( 4.564 6.408 -0.587) 7.889 13.931 ( 8.494 10.683 0.962) 13.682 15.565 ( -2.631 -2.702 0.444) 3.797 16.668 ( -3.303 -4.595 0.164) 5.661 16.998 ( 2.013 3.339 -4.422) 5.896 18.860 ( -7.073 -9.561 1.543) 11.993 ======================= Grid point 413 (82/120) ======================= q-point: ( 0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 2.545 0.410 1.565) 3.016 1.145 ( 0.589 3.102 0.883) 3.279 1.642 ( -3.797 11.362 -1.033) 12.024 1.749 ( 2.548 7.075 4.008) 8.522 2.025 ( -0.706 -0.863 -5.217) 5.335 2.567 ( 12.303 -2.250 -2.063) 12.676 3.594 ( 4.962 -0.793 0.231) 5.030 3.796 ( 7.615 13.871 0.182) 15.825 3.854 ( 1.123 0.279 0.701) 1.353 5.180 ( -10.492 -17.308 0.056) 20.240 5.541 ( -11.186 -1.044 -0.285) 11.238 6.859 ( -8.018 -10.620 -0.347) 13.312 13.844 ( 5.460 6.825 -0.429) 8.751 14.224 ( 11.490 10.665 1.352) 15.735 15.454 ( -5.430 -5.216 0.561) 7.550 16.549 ( -3.916 -4.975 0.174) 6.334 17.090 ( 3.324 5.568 -3.688) 7.460 18.621 ( -8.189 -9.516 0.550) 12.566 ======================= Grid point 414 (83/120) ======================= q-point: ( 0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 2.644 0.612 -3.292) 4.267 1.179 ( 0.448 1.539 -1.603) 2.267 1.658 ( -6.570 10.522 0.202) 12.407 1.810 ( -2.350 4.212 2.001) 5.222 2.058 ( 3.395 2.593 -0.215) 4.278 2.610 ( -2.109 -4.211 -2.202) 5.199 3.786 ( 11.801 -0.053 0.286) 11.805 3.856 ( 5.866 -0.618 0.636) 5.933 4.154 ( 9.451 16.587 -0.046) 19.090 4.787 ( -9.748 -21.644 0.244) 23.739 5.300 ( -16.354 4.118 -0.232) 16.867 6.650 ( -3.143 -8.956 -0.488) 9.504 13.996 ( 3.384 5.640 -0.312) 6.585 14.559 ( 13.508 9.525 1.111) 16.566 15.257 ( -8.934 -7.463 0.382) 11.647 16.439 ( -2.444 -4.191 0.253) 4.858 17.228 ( 3.574 7.572 -2.225) 8.664 18.383 ( -6.805 -8.669 -0.470) 11.031 ======================= Grid point 415 (84/120) ======================= q-point: ( 0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.765 -0.528 -7.777) 7.832 1.197 ( 0.957 0.138 -0.938) 1.347 1.643 ( -7.477 11.394 1.515) 13.712 1.786 ( -3.458 2.523 1.882) 4.676 2.145 ( 2.463 0.404 2.209) 3.333 2.520 ( -3.261 1.530 -2.566) 4.423 3.826 ( 0.484 -0.554 0.877) 1.145 4.059 ( 3.194 -6.584 -0.153) 7.319 4.378 ( -3.717 5.512 0.138) 6.650 4.494 ( 9.831 -15.555 0.384) 18.406 5.135 ( -8.599 14.681 -0.256) 17.016 6.573 ( 3.317 -5.914 -0.527) 6.801 14.060 ( -1.473 2.811 -0.287) 3.187 14.860 ( 5.059 2.059 -0.219) 5.466 15.019 ( -3.357 -2.948 1.118) 4.605 16.392 ( 1.129 -2.158 0.321) 2.457 17.325 ( -1.993 5.333 -1.590) 5.911 18.247 ( 0.916 -4.339 -0.704) 4.490 ======================= Grid point 417 (85/120) ======================= q-point: (-0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -3.429 -1.573 -5.443) 6.623 1.206 ( -0.186 -0.371 -0.704) 0.817 1.627 ( -8.856 13.277 1.380) 16.019 1.746 ( -3.410 1.687 3.678) 5.292 2.133 ( -2.140 -0.715 -1.423) 2.668 2.547 ( 2.825 -0.254 -1.280) 3.112 3.795 ( -6.966 -12.161 0.037) 14.015 3.842 ( -0.962 -3.522 0.976) 3.779 4.154 ( -18.918 0.216 -0.026) 18.919 4.791 ( 23.316 -2.328 0.166) 23.433 5.296 ( 4.405 16.179 -0.142) 16.769 6.647 ( 9.154 -1.747 -0.418) 9.328 14.001 ( -6.248 -0.162 -0.397) 6.262 14.618 ( -14.306 -7.879 -0.117) 16.333 15.235 ( 11.891 4.881 0.834) 12.881 16.435 ( 4.660 0.007 0.333) 4.672 17.253 ( -8.024 0.512 -2.807) 8.516 18.342 ( 9.792 1.790 0.431) 9.964 ======================= Grid point 418 (86/120) ======================= q-point: (-0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -2.305 -0.246 0.653) 2.408 1.179 ( -2.276 -0.540 1.072) 2.573 1.585 ( -11.266 12.919 -0.034) 17.142 1.688 ( -4.720 0.599 4.867) 6.806 2.098 ( -0.770 -0.590 -5.569) 5.653 2.501 ( -3.597 -9.968 -0.689) 10.620 3.593 ( -1.994 -4.998 0.220) 5.385 3.797 ( -14.964 0.111 0.191) 14.965 3.854 ( -1.373 -0.558 0.662) 1.623 5.181 ( 20.159 0.379 0.050) 20.163 5.535 ( 6.341 9.419 -0.140) 11.356 6.854 ( 13.066 1.796 -0.233) 13.191 13.854 ( -8.292 -1.629 -0.598) 8.471 14.274 ( -15.080 -6.439 0.301) 16.400 15.455 ( 7.969 2.274 0.554) 8.306 16.543 ( 6.079 1.089 0.309) 6.183 17.107 ( -6.859 -0.766 -4.148) 8.052 18.581 ( 12.334 3.779 1.473) 12.984 ======================= Grid point 419 (87/120) ======================= q-point: (-0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.235 0.712 6.808) 6.849 1.108 ( -5.268 -0.302 4.558) 6.972 1.487 ( -11.253 8.171 -2.574) 14.143 1.585 ( -6.656 -0.304 5.725) 8.785 2.038 ( -6.884 -5.929 -8.076) 12.156 2.301 ( -3.756 -3.587 -0.554) 5.223 3.463 ( -10.660 -1.052 -0.109) 10.713 3.687 ( 3.833 0.960 0.523) 3.985 3.863 ( 0.900 -0.072 0.674) 1.126 5.510 ( 15.263 1.024 -0.031) 15.297 5.713 ( 5.924 3.701 -0.191) 6.987 7.126 ( 13.780 2.418 -0.091) 13.991 13.690 ( -7.607 -1.559 -0.768) 7.803 13.954 ( -13.938 -4.079 0.409) 14.529 15.571 ( 3.745 0.405 0.329) 3.781 16.662 ( 5.501 1.075 0.287) 5.613 17.004 ( -3.990 -0.575 -4.593) 6.111 18.840 ( 12.086 3.091 2.019) 12.638 ======================= Grid point 424 (88/120) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 1.774 0.871 2.105) 2.887 1.164 ( 0.443 2.440 0.838) 2.617 1.688 ( 3.158 3.890 4.768) 6.916 1.855 ( 12.128 12.596 -0.437) 17.491 2.046 ( -2.541 4.606 -5.915) 7.916 2.347 ( 2.921 0.132 -1.036) 3.102 3.555 ( -0.632 -1.341 0.304) 1.513 3.800 ( 8.704 15.006 0.095) 17.348 3.844 ( -0.583 -0.753 0.653) 1.155 5.184 ( -10.583 -18.326 0.103) 21.162 5.639 ( -2.121 -4.049 -0.278) 4.579 6.872 ( -7.490 -13.294 -0.179) 15.259 13.835 ( 4.398 8.182 -0.801) 9.323 14.188 ( 6.314 13.637 1.005) 15.061 15.476 ( -3.658 -6.137 0.461) 7.160 16.556 ( -3.187 -5.917 0.338) 6.729 17.096 ( 3.182 6.356 -4.125) 8.219 18.633 ( -5.637 -11.958 1.240) 13.278 ======================= Grid point 425 (89/120) ======================= q-point: ( 0.27 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 2.341 1.479 -2.306) 3.604 1.188 ( 0.159 1.140 -1.645) 2.008 1.758 ( 0.878 2.435 2.976) 3.944 2.004 ( -1.077 3.682 -1.757) 4.220 2.110 ( -7.368 16.069 0.528) 17.686 2.480 ( 13.079 -2.295 -1.015) 13.317 3.573 ( 6.221 -0.657 0.349) 6.266 3.827 ( -0.113 -1.063 0.616) 1.234 4.157 ( 9.871 17.319 -0.044) 19.935 4.759 ( -12.430 -22.549 0.324) 25.750 5.550 ( -6.554 2.031 -0.298) 6.868 6.605 ( -5.747 -13.545 -0.254) 14.715 14.002 ( 4.096 7.983 -0.863) 9.014 14.459 ( 9.005 11.488 1.069) 14.636 15.310 ( -6.207 -8.470 0.290) 10.505 16.436 ( -2.977 -5.579 0.511) 6.344 17.252 ( 4.353 9.812 -2.816) 11.098 18.395 ( -6.532 -11.949 0.290) 13.621 ======================= Grid point 426 (90/120) ======================= q-point: ( 0.36 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 1.668 0.915 -5.272) 5.604 1.192 ( -0.303 -0.158 -3.264) 3.282 1.778 ( -1.065 2.255 2.013) 3.205 2.001 ( -6.929 9.385 -0.395) 11.673 2.114 ( -0.260 1.602 2.397) 2.895 2.636 ( -1.978 9.989 0.100) 10.184 3.786 ( 10.911 0.072 0.178) 10.913 3.833 ( 7.303 -1.329 0.446) 7.436 4.292 ( -9.670 -24.076 0.565) 25.952 4.450 ( 3.844 9.759 0.164) 10.490 5.458 ( -10.182 11.085 -0.319) 15.055 6.422 ( 1.741 -12.855 -0.345) 12.977 14.122 ( 0.253 6.112 -0.859) 6.178 14.741 ( 10.532 7.503 0.577) 12.944 15.087 ( -8.102 -8.311 0.208) 11.609 16.351 ( -0.440 -3.923 0.687) 4.007 17.425 ( 1.055 10.927 -1.496) 11.079 18.181 ( -2.494 -10.570 -0.503) 10.872 ======================= Grid point 427 (91/120) ======================= q-point: (-0.55 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -2.318 -0.804 -6.615) 7.055 1.196 ( 0.792 -0.039 -2.265) 2.400 1.774 ( -1.774 1.913 3.050) 4.014 1.971 ( -7.391 10.443 -0.280) 12.797 2.146 ( 1.923 1.403 1.574) 2.854 2.618 ( -9.862 7.009 0.420) 12.106 3.793 ( -7.442 -13.093 0.012) 15.060 3.818 ( -0.556 -3.299 0.768) 3.433 4.294 ( 24.457 -3.534 0.491) 24.716 4.454 ( -9.214 1.394 0.105) 9.319 5.457 ( -4.651 14.357 -0.288) 15.094 6.421 ( 10.176 -7.921 -0.331) 12.900 14.122 ( -5.309 2.790 -0.846) 6.057 14.772 ( -10.477 -6.260 -0.105) 12.205 15.067 ( 11.071 3.709 0.645) 11.693 16.350 ( 3.499 -1.580 0.713) 3.905 17.437 ( -9.132 4.605 -1.770) 10.379 18.164 ( 9.089 -3.142 -0.146) 9.618 ======================= Grid point 428 (92/120) ======================= q-point: (-0.45 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -3.065 -0.116 -3.135) 4.386 1.197 ( -0.597 -0.425 -1.295) 1.488 1.749 ( -2.918 1.101 4.403) 5.396 1.950 ( -6.655 9.381 -1.375) 11.584 2.190 ( -6.139 9.729 -1.148) 11.561 2.429 ( -5.742 -11.750 -0.019) 13.078 3.572 ( -2.443 -5.667 0.379) 6.182 3.826 ( 0.987 -0.270 0.635) 1.204 4.157 ( -19.787 0.090 -0.047) 19.787 4.762 ( 25.541 -0.707 0.278) 25.552 5.548 ( 1.445 6.900 -0.247) 7.054 6.603 ( 14.522 -1.652 -0.222) 14.618 14.004 ( -8.800 0.233 -0.867) 8.846 14.485 ( -14.189 -4.319 0.530) 14.842 15.304 ( 10.829 1.744 0.407) 10.976 16.434 ( 6.237 -0.028 0.557) 6.262 17.263 ( -10.725 0.124 -3.100) 11.165 18.376 ( 13.333 1.408 0.732) 13.427 ======================= Grid point 436 (93/120) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 1.383 2.022 -5.181) 5.731 1.195 ( -0.326 -0.368 -3.364) 3.399 1.795 ( 0.906 1.234 1.876) 2.422 2.052 ( 1.924 2.382 0.922) 3.198 2.203 ( -3.250 -4.471 0.641) 5.564 2.730 ( 12.321 20.267 1.661) 23.776 3.589 ( 2.147 3.272 0.327) 3.927 3.808 ( -0.340 -0.725 0.374) 0.884 4.264 ( -14.161 -24.308 0.516) 28.137 4.465 ( 6.247 11.063 0.111) 12.706 5.635 ( 3.568 6.055 -0.315) 7.035 6.314 ( -7.791 -13.536 -0.212) 15.620 14.156 ( 3.560 6.170 -1.257) 7.233 14.688 ( 4.860 10.225 0.509) 11.332 15.113 ( -5.209 -10.010 0.142) 11.285 16.333 ( -2.182 -3.870 0.904) 4.534 17.484 ( 6.261 11.854 -1.789) 13.524 18.136 ( -6.430 -12.439 -0.011) 14.002 ======================= Grid point 437 (94/120) ======================= q-point: ( 0.36 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.384 0.576 -5.876) 5.917 1.182 ( 0.290 -0.462 -4.267) 4.302 1.809 ( -0.520 0.828 0.898) 1.328 2.109 ( -1.053 -0.631 2.381) 2.679 2.116 ( 0.154 2.147 1.347) 2.539 2.989 ( -10.543 18.146 2.248) 21.106 3.788 ( 9.213 -1.367 0.011) 9.313 3.792 ( -6.075 -12.429 0.083) 13.835 3.816 ( 8.647 -6.763 0.895) 11.014 4.584 ( -1.697 2.974 0.238) 3.433 5.738 ( -8.196 14.150 -0.296) 16.355 6.130 ( 8.106 -14.041 -0.254) 16.215 14.227 ( -1.874 3.231 -1.440) 4.003 14.848 ( -0.159 2.072 0.127) 2.082 14.949 ( 1.131 -3.523 0.283) 3.710 16.291 ( 0.913 -1.606 1.085) 2.143 17.659 ( -5.666 10.473 -1.000) 11.949 17.956 ( 5.399 -10.086 -0.503) 11.452 ======================= Grid point 532 (95/120) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 0.000 6.632) 6.632 0.956 ( -0.000 -0.000 6.632) 6.632 1.204 ( 0.000 -0.000 -4.692) 4.692 1.204 ( 0.000 0.000 -4.692) 4.692 1.682 ( 0.000 0.000 10.393) 10.393 2.383 ( -0.000 -0.000 -7.575) 7.575 3.200 ( 0.000 -0.000 -0.017) 0.017 3.899 ( 0.000 -0.000 0.187) 0.187 3.899 ( 0.000 0.000 0.187) 0.187 5.919 ( 0.000 -0.000 -0.026) 0.026 5.919 ( 0.000 0.000 -0.026) 0.026 7.600 ( 0.000 0.000 -0.081) 0.081 13.448 ( 0.000 -0.000 -0.342) 0.342 13.448 ( 0.000 0.000 -0.342) 0.342 15.646 ( -0.000 0.000 0.042) 0.042 16.832 ( 0.000 0.000 0.136) 0.136 16.832 ( 0.000 0.000 0.136) 0.136 19.309 ( -0.000 0.000 -0.086) 0.086 ======================= Grid point 533 (96/120) ======================= q-point: ( 0.09 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 3.956 2.284 7.266) 8.582 1.143 ( 8.487 4.900 9.268) 13.488 1.228 ( 1.769 1.021 -6.092) 6.426 1.291 ( 11.005 6.354 -7.588) 14.801 1.662 ( -0.802 -0.463 8.225) 8.277 2.324 ( -4.204 -2.427 -5.776) 7.545 3.231 ( 2.624 1.515 -0.014) 3.030 3.864 ( -2.906 -1.678 0.169) 3.360 3.895 ( -0.335 -0.193 0.210) 0.440 5.863 ( -4.693 -2.709 -0.030) 5.419 5.886 ( -2.792 -1.612 -0.058) 3.225 7.519 ( -6.479 -3.741 -0.059) 7.482 13.479 ( 2.662 1.537 -0.100) 3.075 13.541 ( 7.131 4.117 -0.380) 8.243 15.636 ( -0.787 -0.454 0.057) 0.911 16.809 ( -1.946 -1.124 -0.015) 2.248 16.853 ( 1.537 0.887 -0.344) 1.808 19.231 ( -6.144 -3.547 0.186) 7.097 ======================= Grid point 534 (97/120) ======================= q-point: ( 0.18 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 2.617 1.511 6.413) 7.090 1.202 ( -1.290 -0.745 3.469) 3.775 1.305 ( 4.517 2.608 -6.082) 8.013 1.628 ( 7.289 4.208 5.039) 9.809 1.759 ( 12.426 7.174 -5.094) 15.226 2.250 ( 0.695 0.402 -1.870) 2.035 3.333 ( 6.059 3.498 -0.006) 6.997 3.766 ( -4.919 -2.840 0.113) 5.681 3.885 ( -0.486 -0.280 0.257) 0.617 5.698 ( -8.879 -5.127 -0.023) 10.253 5.783 ( -5.830 -3.366 -0.180) 6.734 7.308 ( -10.637 -6.141 -0.139) 12.283 13.575 ( 5.332 3.079 0.079) 6.158 13.764 ( 11.012 6.358 0.340) 12.721 15.608 ( -1.666 -0.962 0.225) 1.937 16.739 ( -3.792 -2.189 -0.121) 4.381 16.895 ( 1.934 1.117 -1.179) 2.526 19.038 ( -9.457 -5.460 0.216) 10.922 ======================= Grid point 535 (98/120) ======================= q-point: ( 0.27 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -3.246 -1.874 0.348) 3.764 1.140 ( 1.322 0.763 3.545) 3.860 1.415 ( 4.021 2.322 -3.670) 5.918 1.768 ( 5.774 3.334 5.386) 8.571 1.908 ( 0.039 0.022 -6.286) 6.286 2.469 ( 13.392 7.732 -1.267) 15.515 3.526 ( 9.915 5.724 -0.008) 11.449 3.669 ( -1.371 -0.791 0.192) 1.594 3.874 ( -0.340 -0.196 0.301) 0.495 5.443 ( -12.039 -6.951 0.002) 13.901 5.599 ( -9.674 -5.585 -0.278) 11.174 7.033 ( -11.525 -6.654 -0.246) 13.310 13.728 ( 7.063 4.078 0.147) 8.157 14.058 ( 13.277 7.666 1.190) 15.377 15.542 ( -4.175 -2.410 0.395) 4.837 16.632 ( -4.965 -2.867 -0.137) 5.735 16.957 ( 3.601 2.079 -1.383) 4.382 18.790 ( -10.912 -6.300 -0.281) 12.603 ======================= Grid point 536 (99/120) ======================= q-point: ( 0.36 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -1.942 -1.121 -2.514) 3.369 1.168 ( 1.038 0.599 1.698) 2.079 1.485 ( 1.761 1.017 -1.860) 2.756 1.841 ( -0.739 -0.427 2.535) 2.675 1.959 ( 6.198 3.578 -1.792) 7.378 2.634 ( -1.294 -0.747 -2.241) 2.693 3.787 ( 9.566 5.523 0.167) 11.047 3.805 ( 13.228 7.637 0.186) 15.275 3.881 ( 2.655 1.533 0.128) 3.068 5.133 ( -13.341 -7.703 0.040) 15.405 5.311 ( -14.271 -8.239 -0.210) 16.480 6.785 ( -8.505 -4.910 -0.288) 9.825 13.896 ( 6.466 3.733 0.121) 7.467 14.396 ( 14.653 8.460 1.538) 16.990 15.392 ( -8.407 -4.854 0.127) 9.709 16.513 ( -4.583 -2.646 -0.077) 5.292 17.077 ( 6.187 3.572 -0.846) 7.194 18.525 ( -10.707 -6.182 -0.821) 12.390 ======================= Grid point 537 (100/120) ======================= q-point: ( 0.45 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.796 -0.460 -3.657) 3.771 1.189 ( 0.673 0.388 0.406) 0.877 1.505 ( 0.084 0.048 -0.384) 0.396 1.817 ( -0.752 -0.434 1.200) 1.481 2.129 ( 6.641 3.834 0.931) 7.724 2.496 ( -7.146 -4.126 -2.218) 8.544 3.848 ( 0.145 0.083 0.442) 0.472 4.092 ( 8.270 4.774 -0.167) 9.550 4.192 ( 14.702 8.488 0.013) 16.977 4.845 ( -8.675 -5.009 0.067) 10.017 4.947 ( -13.473 -7.779 -0.068) 15.558 6.644 ( -3.013 -1.740 -0.270) 3.490 14.013 ( 2.738 1.581 0.035) 3.161 14.746 ( 13.535 7.814 1.187) 15.674 15.147 ( -11.125 -6.423 -0.283) 12.850 16.430 ( -1.963 -1.134 0.014) 2.267 17.218 ( 4.277 2.470 -0.433) 4.958 18.312 ( -5.778 -3.336 -0.778) 6.718 ======================= Grid point 538 (101/120) ======================= q-point: (-0.45 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.371 -0.214 -2.423) 2.461 1.199 ( 0.108 0.062 -0.505) 0.520 1.493 ( -1.082 -0.625 0.770) 1.468 1.809 ( 0.035 0.020 2.020) 2.021 2.150 ( -5.476 -3.162 -1.000) 6.402 2.473 ( 6.043 3.489 -0.265) 6.983 3.849 ( -0.059 -0.034 0.361) 0.368 4.091 ( -8.382 -4.839 -0.027) 9.678 4.191 ( -14.714 -8.495 0.123) 16.991 4.846 ( 8.723 5.036 -0.018) 10.073 4.947 ( 13.361 7.714 0.005) 15.428 6.643 ( 2.945 1.700 -0.192) 3.405 14.015 ( -2.614 -1.509 -0.103) 3.020 14.770 ( -12.917 -7.458 -1.059) 14.953 15.134 ( 11.295 6.521 1.039) 13.083 16.429 ( 1.885 1.088 0.101) 2.179 17.225 ( -3.827 -2.210 -1.104) 4.555 18.301 ( 4.971 2.870 0.304) 5.748 ======================= Grid point 539 (102/120) ======================= q-point: (-0.36 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 1.406 0.812 0.648) 1.748 1.195 ( -0.391 -0.226 -0.735) 0.863 1.450 ( -2.622 -1.514 1.306) 3.297 1.806 ( -0.797 -0.460 4.551) 4.643 2.008 ( -4.788 -2.765 -4.979) 7.440 2.600 ( 1.252 0.723 0.908) 1.708 3.790 ( -9.878 -5.703 -0.115) 11.406 3.806 ( -13.087 -7.556 0.039) 15.112 3.878 ( -2.312 -1.335 0.443) 2.706 5.134 ( 13.329 7.695 -0.066) 15.391 5.307 ( 14.175 8.184 0.148) 16.368 6.783 ( 8.449 4.878 -0.064) 9.757 13.901 ( -6.348 -3.665 -0.293) 7.336 14.424 ( -14.774 -8.530 -1.045) 17.091 15.389 ( 8.878 5.126 0.427) 10.261 16.510 ( 4.508 2.603 0.186) 5.209 17.086 ( -6.358 -3.671 -1.745) 7.546 18.504 ( 10.686 6.169 1.146) 12.392 ======================= Grid point 540 (103/120) ======================= q-point: (-0.27 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 3.640 2.101 3.636) 5.557 1.183 ( -0.623 -0.360 0.312) 0.784 1.361 ( -4.855 -2.803 0.710) 5.650 1.743 ( -4.197 -2.423 6.139) 7.821 1.940 ( -2.197 -1.268 -7.549) 7.963 2.449 ( -12.183 -7.034 0.644) 14.083 3.527 ( -9.930 -5.733 -0.055) 11.467 3.669 ( 1.196 0.690 0.169) 1.391 3.874 ( 0.375 0.217 0.317) 0.537 5.444 ( 12.017 6.938 -0.061) 13.877 5.595 ( 9.720 5.612 0.138) 11.225 7.030 ( 11.525 6.654 0.050) 13.308 13.735 ( -6.995 -4.039 -0.487) 8.092 14.078 ( -13.747 -7.937 -0.708) 15.889 15.546 ( 4.288 2.475 0.001) 4.951 16.628 ( 4.924 2.843 0.263) 5.692 16.961 ( -3.752 -2.166 -1.825) 4.701 18.774 ( 11.236 6.487 1.273) 13.037 ======================= Grid point 541 (104/120) ======================= q-point: (-0.18 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -2.871 -1.658 6.240) 7.066 1.175 ( 1.554 0.897 5.570) 5.852 1.235 ( -4.208 -2.429 -4.651) 6.726 1.644 ( -4.115 -2.376 6.656) 8.178 1.742 ( -14.771 -8.528 -6.400) 18.218 2.256 ( -0.546 -0.315 -2.322) 2.406 3.334 ( -6.069 -3.504 -0.031) 7.008 3.764 ( 4.942 2.853 0.256) 5.712 3.885 ( 0.489 0.282 0.238) 0.613 5.698 ( 8.864 5.118 -0.043) 10.235 5.781 ( 5.935 3.427 0.040) 6.854 7.305 ( 10.707 6.182 0.071) 12.364 13.583 ( -5.374 -3.103 -0.592) 6.233 13.772 ( -11.549 -6.668 -0.365) 13.340 15.611 ( 1.535 0.886 -0.086) 1.775 16.735 ( 3.820 2.206 0.299) 4.421 16.898 ( -1.939 -1.119 -1.460) 2.673 19.030 ( 9.807 5.662 0.956) 11.365 ======================= Grid point 542 (105/120) ======================= q-point: (-0.09 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -5.326 -3.075 7.007) 9.324 1.115 ( -7.627 -4.404 8.997) 12.590 1.199 ( -0.102 -0.059 -4.969) 4.971 1.324 ( -11.804 -6.815 -7.766) 15.687 1.657 ( 1.404 0.811 8.606) 8.757 2.325 ( 4.007 2.313 -5.863) 7.468 3.231 ( -2.630 -1.518 -0.019) 3.037 3.863 ( 2.945 1.700 0.211) 3.407 3.895 ( 0.329 0.190 0.196) 0.428 5.862 ( 4.689 2.707 -0.028) 5.415 5.886 ( 2.838 1.639 -0.024) 3.278 7.519 ( 6.533 3.772 -0.011) 7.543 13.483 ( -2.822 -1.630 -0.539) 3.303 13.539 ( -7.283 -4.205 -0.217) 8.413 15.636 ( 0.718 0.415 0.002) 0.830 16.806 ( 2.047 1.182 0.257) 2.377 16.855 ( -1.596 -0.922 -0.578) 1.932 19.229 ( 6.300 3.637 0.318) 7.281 ======================= Grid point 544 (106/120) ======================= q-point: ( 0.09 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.216 4.963 7.020) 8.600 1.195 ( 1.139 -0.165 5.370) 5.492 1.271 ( 6.751 5.554 -5.657) 10.413 1.558 ( 6.290 14.136 -1.433) 15.538 1.671 ( 3.405 3.702 2.138) 5.465 2.256 ( -1.898 -2.753 -3.337) 4.724 3.300 ( 3.096 5.378 -0.018) 6.205 3.797 ( -2.575 -4.571 0.193) 5.250 3.887 ( -0.340 -0.568 0.228) 0.700 5.744 ( -4.962 -8.599 -0.028) 9.928 5.826 ( -2.337 -4.172 -0.067) 4.783 7.372 ( -5.668 -9.961 -0.022) 11.461 13.547 ( 2.492 4.885 -0.301) 5.492 13.697 ( 5.847 10.455 -0.082) 11.979 15.618 ( -0.837 -1.244 0.046) 1.500 16.760 ( -1.827 -3.513 0.106) 3.962 16.885 ( 1.010 1.992 -1.141) 2.508 19.094 ( -4.984 -9.099 0.541) 10.389 ======================= Grid point 545 (107/120) ======================= q-point: ( 0.18 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.485 -0.076 3.979) 4.009 1.166 ( -1.560 -1.382 1.361) 2.488 1.480 ( 1.982 14.784 -2.888) 15.193 1.715 ( 4.713 4.692 5.419) 8.579 1.867 ( 5.827 2.284 -6.629) 9.117 2.292 ( 8.541 3.006 -0.677) 9.080 3.461 ( 6.271 8.717 -0.045) 10.739 3.696 ( -2.807 -2.923 0.182) 4.057 3.873 ( -0.306 -0.792 0.273) 0.892 5.510 ( -8.509 -12.625 -0.018) 15.225 5.712 ( -5.905 -3.469 -0.173) 6.851 7.126 ( -8.860 -10.906 -0.135) 14.052 13.673 ( 4.902 6.147 -0.082) 7.863 13.948 ( 9.299 10.890 0.632) 14.334 15.573 ( -2.363 -2.673 0.259) 3.577 16.669 ( -3.451 -4.446 -0.024) 5.628 16.936 ( 2.067 3.105 -1.502) 4.021 18.878 ( -7.816 -9.571 0.232) 12.359 ======================= Grid point 546 (108/120) ======================= q-point: ( 0.27 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -1.673 -2.237 -0.551) 2.847 1.163 ( 0.249 0.699 1.163) 1.379 1.614 ( -4.398 15.317 -1.477) 16.005 1.846 ( 1.795 3.609 4.988) 6.413 1.916 ( 2.459 2.554 -5.034) 6.157 2.528 ( 11.344 -2.016 -1.656) 11.640 3.597 ( 5.086 -0.595 0.073) 5.121 3.799 ( 7.781 13.889 0.105) 15.921 3.864 ( 0.864 -0.117 0.287) 0.918 5.181 ( -10.456 -17.144 0.029) 20.081 5.536 ( -11.156 -1.006 -0.208) 11.203 6.853 ( -8.184 -10.545 -0.214) 13.350 13.839 ( 5.738 6.504 -0.010) 8.673 14.252 ( 11.829 10.498 1.219) 15.862 15.462 ( -5.490 -5.440 0.251) 7.732 16.551 ( -3.982 -4.757 -0.028) 6.204 17.038 ( 4.139 6.023 -1.214) 7.408 18.623 ( -9.097 -9.619 -0.370) 13.245 ======================= Grid point 547 (109/120) ======================= q-point: ( 0.36 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.843 -0.531 -3.037) 3.196 1.175 ( 0.740 -0.271 0.486) 0.926 1.659 ( -6.775 13.554 -0.216) 15.155 1.837 ( -2.051 0.646 0.303) 2.172 2.060 ( 5.676 5.746 0.743) 8.111 2.567 ( -2.703 -3.198 -1.845) 4.576 3.791 ( 13.178 -0.090 0.217) 13.180 3.863 ( 4.350 -0.793 0.083) 4.422 4.153 ( 9.450 16.590 -0.019) 19.093 4.792 ( -9.697 -21.316 0.156) 23.419 5.296 ( -16.284 4.063 -0.154) 16.784 6.642 ( -3.265 -8.853 -0.239) 9.439 13.992 ( 3.598 5.297 -0.033) 6.404 14.584 ( 13.325 9.062 1.281) 16.166 15.259 ( -9.123 -7.712 -0.141) 11.946 16.443 ( -2.496 -3.924 0.042) 4.650 17.198 ( 4.392 8.091 -0.551) 9.222 18.370 ( -7.376 -8.616 -0.767) 11.368 ======================= Grid point 548 (110/120) ======================= q-point: ( 0.45 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -0.809 0.132 -3.181) 3.284 1.184 ( 0.956 -0.862 -0.303) 1.323 1.665 ( -8.097 13.605 0.566) 15.842 1.815 ( -0.778 0.261 0.802) 1.148 2.176 ( 1.249 -0.125 0.744) 1.459 2.480 ( -3.424 3.917 -1.106) 5.319 3.840 ( 0.543 -0.809 0.349) 1.035 4.056 ( 3.424 -6.356 -0.065) 7.220 4.380 ( -3.493 5.687 0.057) 6.674 4.499 ( 9.283 -15.503 0.150) 18.071 5.131 ( -8.489 14.620 -0.100) 16.906 6.565 ( 3.301 -5.781 -0.207) 6.660 14.056 ( -1.366 2.475 -0.111) 2.829 14.858 ( 2.017 0.332 -0.058) 2.045 15.035 ( -0.734 -1.748 0.416) 1.941 16.396 ( 1.048 -1.894 0.127) 2.168 17.301 ( -2.560 5.158 -0.628) 5.793 18.236 ( 1.573 -3.796 -0.282) 4.118 ======================= Grid point 550 (111/120) ======================= q-point: (-0.45 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.050 0.463 -1.095) 1.190 1.189 ( 0.496 -0.818 -0.822) 1.261 1.649 ( -9.792 13.954 0.777) 17.065 1.814 ( -0.050 0.396 2.502) 2.533 2.093 ( -6.623 -1.477 -2.159) 7.120 2.541 ( 3.440 0.851 0.606) 3.596 3.794 ( -6.897 -12.119 -0.100) 13.944 3.858 ( -0.978 -3.523 0.560) 3.699 4.153 ( -19.018 0.153 -0.005) 19.019 4.793 ( 23.190 -2.240 0.007) 23.298 5.294 ( 4.544 16.118 0.007) 16.746 6.641 ( 9.232 -1.596 -0.117) 9.370 13.994 ( -6.258 -0.476 -0.242) 6.281 14.607 ( -14.228 -7.381 -0.900) 16.053 15.251 ( 11.612 4.376 0.638) 12.425 16.441 ( 4.570 0.195 0.189) 4.579 17.207 ( -9.105 0.165 -1.424) 9.217 18.354 ( 10.734 2.178 0.728) 10.977 ======================= Grid point 551 (112/120) ======================= q-point: (-0.36 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 2.483 1.337 1.804) 3.348 1.184 ( -0.131 -0.674 -0.548) 0.879 1.590 ( -12.711 12.989 0.728) 18.189 1.797 ( -2.731 -0.350 5.469) 6.123 1.973 ( -4.400 -0.945 -6.219) 7.676 2.503 ( -3.567 -10.021 0.736) 10.663 3.597 ( -2.113 -4.824 0.092) 5.268 3.800 ( -15.643 0.128 0.034) 15.644 3.865 ( -0.492 -0.712 0.276) 0.908 5.182 ( 20.046 0.462 0.013) 20.051 5.534 ( 6.391 9.258 0.042) 11.249 6.851 ( 13.170 1.877 -0.014) 13.304 13.844 ( -8.371 -1.832 -0.389) 8.578 14.271 ( -15.056 -5.716 -0.588) 16.115 15.463 ( 7.750 2.099 0.193) 8.032 16.548 ( 6.037 1.143 0.218) 6.148 17.044 ( -7.438 -0.813 -1.765) 7.688 18.607 ( 12.887 3.618 1.065) 13.428 ======================= Grid point 552 (113/120) ======================= q-point: (-0.27 0.09 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 3.434 1.033 4.171) 5.501 1.173 ( -0.224 -0.386 1.034) 1.126 1.449 ( -14.935 8.071 -0.379) 16.981 1.708 ( -5.266 -0.892 5.851) 7.922 1.876 ( -6.489 -4.774 -7.131) 10.759 2.290 ( -6.043 -5.360 -0.354) 8.085 3.461 ( -10.626 -1.073 -0.032) 10.680 3.695 ( 3.840 0.998 0.228) 3.974 3.873 ( 0.843 -0.134 0.263) 0.893 5.510 ( 15.193 1.053 -0.010) 15.230 5.711 ( 5.959 3.541 -0.011) 6.932 7.125 ( 13.867 2.360 0.020) 14.067 13.677 ( -7.691 -1.493 -0.447) 7.847 13.956 ( -14.273 -3.383 -0.178) 14.670 15.575 ( 3.528 0.498 0.025) 3.563 16.667 ( 5.525 0.967 0.202) 5.613 16.938 ( -3.744 -0.406 -1.686) 4.126 18.871 ( 12.305 2.632 0.923) 12.617 ======================= Grid point 557 (114/120) ======================= q-point: ( 0.18 0.18 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.762 -2.938 1.466) 3.371 1.171 ( -0.424 0.376 -0.092) 0.574 1.782 ( 1.441 5.940 4.046) 7.330 1.844 ( 10.978 6.769 -0.773) 12.921 1.936 ( 1.817 11.584 -4.072) 12.413 2.331 ( 1.460 0.819 -0.451) 1.734 3.559 ( -0.519 -1.006 0.114) 1.138 3.802 ( 8.540 14.797 0.051) 17.085 3.854 ( -0.577 -0.924 0.258) 1.120 5.186 ( -10.509 -18.200 0.041) 21.016 5.635 ( -2.225 -3.998 -0.107) 4.577 6.870 ( -7.587 -13.267 -0.070) 15.284 13.824 ( 4.496 8.029 -0.307) 9.207 14.203 ( 7.066 13.270 0.378) 15.039 15.483 ( -3.622 -6.191 0.183) 7.175 16.561 ( -3.223 -5.737 0.132) 6.581 17.036 ( 3.724 6.740 -1.556) 7.856 18.650 ( -6.472 -12.034 0.426) 13.671 ======================= Grid point 558 (115/120) ======================= q-point: ( 0.27 0.18 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -0.159 -0.819 -1.387) 1.618 1.165 ( -0.212 -0.488 -0.399) 0.665 1.810 ( -0.706 1.546 1.921) 2.565 1.959 ( 0.064 6.169 -2.361) 6.606 2.131 ( -6.212 16.526 1.355) 17.707 2.458 ( 13.196 -0.486 -1.097) 13.251 3.578 ( 6.022 -0.629 0.117) 6.056 3.836 ( -0.086 -1.220 0.221) 1.243 4.156 ( 9.882 17.332 -0.008) 19.951 4.765 ( -12.280 -22.338 0.164) 25.491 5.545 ( -6.573 2.042 -0.151) 6.884 6.601 ( -5.875 -13.457 -0.123) 14.684 13.990 ( 4.270 7.623 -0.284) 8.742 14.479 ( 9.298 10.948 0.765) 14.383 15.314 ( -6.405 -8.681 0.032) 10.788 16.443 ( -2.993 -5.268 0.170) 6.062 17.211 ( 5.297 10.460 -0.948) 11.763 18.396 ( -7.397 -11.941 -0.175) 14.048 ======================= Grid point 559 (116/120) ======================= q-point: ( 0.36 0.18 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.325 0.607 -2.866) 2.947 1.156 ( 0.536 -1.467 -0.649) 1.692 1.813 ( -0.269 0.924 1.227) 1.559 1.985 ( -6.891 10.997 -1.026) 13.018 2.151 ( 0.060 1.405 1.239) 1.875 2.635 ( -2.627 12.647 -0.189) 12.918 3.790 ( 12.298 -0.033 0.173) 12.299 3.838 ( 5.699 -1.470 -0.041) 5.885 4.301 ( -9.304 -23.393 0.259) 25.176 4.453 ( 3.757 9.459 0.130) 10.179 5.453 ( -10.180 11.078 -0.148) 15.046 6.416 ( 1.637 -12.742 -0.147) 12.848 14.109 ( 0.520 5.643 -0.314) 5.676 14.754 ( 10.093 6.831 0.652) 12.204 15.087 ( -7.907 -8.245 -0.192) 11.425 16.361 ( -0.528 -3.566 0.253) 3.614 17.404 ( 1.397 11.279 -0.420) 11.373 18.171 ( -2.774 -10.374 -0.436) 10.747 ======================= Grid point 560 (117/120) ======================= q-point: (-0.55 0.18 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -1.057 0.563 -2.226) 2.528 1.161 ( 1.422 -1.164 -1.081) 2.132 1.818 ( -0.031 0.343 0.973) 1.032 1.969 ( -7.733 11.601 0.298) 13.945 2.163 ( -0.017 0.796 0.115) 0.804 2.628 ( -10.551 8.771 0.472) 13.728 3.793 ( -6.735 -11.826 -0.093) 13.609 3.832 ( -0.955 -4.514 0.515) 4.642 4.302 ( 24.373 -3.577 0.183) 24.634 4.455 ( -9.557 1.407 -0.039) 9.660 5.453 ( -4.560 14.354 -0.090) 15.061 6.416 ( 10.183 -7.784 -0.119) 12.818 14.109 ( -5.093 2.359 -0.348) 5.624 14.766 ( -10.443 -5.653 -0.472) 11.884 15.079 ( 11.001 3.029 0.534) 11.423 16.361 ( 3.306 -1.325 0.296) 3.574 17.409 ( -10.146 4.446 -0.868) 11.111 18.164 ( 9.870 -2.785 0.170) 10.257 ======================= Grid point 561 (118/120) ======================= q-point: (-0.45 0.18 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.462 0.748 -0.469) 0.996 1.172 ( 0.723 -0.682 -0.955) 1.379 1.818 ( -0.261 0.180 1.750) 1.778 1.929 ( -7.725 6.972 -0.043) 10.406 2.162 ( -9.643 11.665 -1.504) 15.209 2.438 ( -6.629 -11.317 0.801) 13.140 3.578 ( -2.434 -5.516 0.165) 6.032 3.836 ( 1.108 -0.465 0.281) 1.234 4.157 ( -19.890 0.098 -0.024) 19.890 4.766 ( 25.405 -0.612 0.076) 25.412 5.544 ( 1.490 6.794 -0.061) 6.956 6.600 ( 14.560 -1.584 -0.063) 14.646 13.991 ( -8.674 0.018 -0.379) 8.682 14.489 ( -14.029 -3.456 -0.147) 14.449 15.311 ( 10.875 1.443 0.247) 10.973 16.443 ( 6.026 0.030 0.250) 6.032 17.216 ( -11.736 0.270 -1.348) 11.816 18.389 ( 13.936 1.092 0.528) 13.989 ======================= Grid point 569 (119/120) ======================= q-point: ( 0.27 0.27 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.843 0.833 -1.956) 2.287 1.144 ( -1.054 -1.394 -1.363) 2.216 1.820 ( -0.030 0.148 0.601) 0.620 2.066 ( 2.853 4.167 0.358) 5.062 2.211 ( -2.483 -3.719 0.204) 4.476 2.755 ( 12.474 21.210 0.655) 24.615 3.594 ( 1.970 3.244 0.130) 3.798 3.813 ( -0.458 -0.863 0.152) 0.989 4.272 ( -14.079 -24.305 0.219) 28.089 4.467 ( 6.413 11.211 0.034) 12.916 5.630 ( 3.530 6.065 -0.123) 7.018 6.311 ( -7.812 -13.547 -0.083) 15.638 14.138 ( 3.414 5.932 -0.485) 6.862 14.696 ( 5.190 9.680 0.196) 10.985 15.115 ( -5.497 -9.908 0.057) 11.330 16.347 ( -2.074 -3.627 0.352) 4.193 17.458 ( 6.993 12.491 -0.699) 14.332 18.135 ( -7.009 -12.635 -0.014) 14.449 ======================= Grid point 570 (120/120) ======================= q-point: ( 0.36 0.27 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 545 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.932 1.317 -2.327) 2.831 1.120 ( 1.106 -1.670 -1.612) 2.571 1.822 ( -0.060 0.161 0.311) 0.355 2.133 ( -2.376 2.572 0.454) 3.531 2.144 ( 0.813 0.048 0.827) 1.161 3.023 ( -11.016 19.043 0.870) 22.017 3.788 ( 5.366 -3.661 0.010) 6.496 3.793 ( 0.007 -7.912 0.019) 7.912 3.830 ( 6.715 -9.427 0.389) 11.581 4.588 ( -1.730 3.011 0.087) 3.474 5.734 ( -8.202 14.189 -0.116) 16.390 6.126 ( 8.093 -14.018 -0.100) 16.187 14.206 ( -1.689 2.925 -0.560) 3.424 14.850 ( -0.727 1.925 0.054) 2.059 14.953 ( 1.662 -3.461 0.108) 3.841 16.307 ( 0.823 -1.436 0.421) 1.708 17.644 ( -6.011 10.665 -0.394) 12.249 17.949 ( 5.656 -10.080 -0.201) 11.561 =================== 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 3/19602 10.0 48.318 48.318 50.376 -0.000 0.000 -0.000 3/19602 20.0 15.622 15.622 11.588 -0.000 -0.000 -0.000 3/19602 30.0 10.667 10.667 6.468 -0.000 -0.000 -0.000 3/19602 40.0 8.444 8.444 4.515 -0.000 -0.000 -0.000 3/19602 50.0 7.147 7.147 3.470 -0.000 -0.000 -0.000 3/19602 60.0 6.268 6.268 2.817 -0.000 -0.000 -0.000 3/19602 70.0 5.611 5.611 2.370 -0.000 -0.000 -0.000 3/19602 80.0 5.088 5.088 2.046 -0.000 -0.000 -0.000 3/19602 90.0 4.658 4.658 1.801 -0.000 -0.000 -0.000 3/19602 100.0 4.295 4.295 1.608 -0.000 -0.000 -0.000 3/19602 110.0 3.985 3.985 1.453 -0.000 -0.000 -0.000 3/19602 120.0 3.716 3.716 1.325 -0.000 -0.000 -0.000 3/19602 130.0 3.481 3.481 1.218 -0.000 -0.000 -0.000 3/19602 140.0 3.273 3.273 1.128 -0.000 -0.000 -0.000 3/19602 150.0 3.089 3.089 1.050 -0.000 -0.000 -0.000 3/19602 160.0 2.924 2.924 0.982 -0.000 -0.000 -0.000 3/19602 170.0 2.776 2.776 0.923 -0.000 -0.000 -0.000 3/19602 180.0 2.641 2.641 0.870 -0.000 -0.000 -0.000 3/19602 190.0 2.519 2.519 0.823 -0.000 -0.000 -0.000 3/19602 200.0 2.408 2.408 0.781 -0.000 -0.000 -0.000 3/19602 210.0 2.306 2.306 0.744 -0.000 -0.000 -0.000 3/19602 220.0 2.212 2.212 0.709 -0.000 -0.000 -0.000 3/19602 230.0 2.125 2.125 0.678 -0.000 -0.000 -0.000 3/19602 240.0 2.045 2.045 0.650 -0.000 -0.000 -0.000 3/19602 250.0 1.971 1.971 0.623 -0.000 -0.000 -0.000 3/19602 260.0 1.901 1.901 0.599 -0.000 -0.000 -0.000 3/19602 270.0 1.837 1.837 0.577 -0.000 -0.000 -0.000 3/19602 280.0 1.776 1.776 0.556 -0.000 -0.000 -0.000 3/19602 290.0 1.720 1.720 0.537 -0.000 -0.000 -0.000 3/19602 300.0 1.666 1.666 0.519 -0.000 -0.000 -0.000 3/19602 310.0 1.616 1.616 0.502 -0.000 -0.000 -0.000 3/19602 320.0 1.569 1.569 0.486 -0.000 -0.000 -0.000 3/19602 330.0 1.525 1.525 0.472 -0.000 -0.000 -0.000 3/19602 340.0 1.483 1.483 0.458 -0.000 -0.000 -0.000 3/19602 350.0 1.443 1.443 0.445 -0.000 -0.000 -0.000 3/19602 360.0 1.405 1.405 0.432 -0.000 -0.000 -0.000 3/19602 370.0 1.369 1.369 0.421 -0.000 -0.000 -0.000 3/19602 380.0 1.335 1.335 0.409 -0.000 -0.000 -0.000 3/19602 390.0 1.302 1.302 0.399 -0.000 -0.000 -0.000 3/19602 400.0 1.271 1.271 0.389 -0.000 -0.000 -0.000 3/19602 410.0 1.242 1.242 0.379 -0.000 -0.000 -0.000 3/19602 420.0 1.214 1.214 0.370 -0.000 -0.000 -0.000 3/19602 430.0 1.187 1.187 0.362 -0.000 -0.000 -0.000 3/19602 440.0 1.161 1.161 0.354 -0.000 -0.000 -0.000 3/19602 450.0 1.136 1.136 0.346 -0.000 -0.000 -0.000 3/19602 460.0 1.112 1.112 0.338 -0.000 -0.000 -0.000 3/19602 470.0 1.090 1.090 0.331 -0.000 -0.000 -0.000 3/19602 480.0 1.068 1.068 0.324 -0.000 -0.000 -0.000 3/19602 490.0 1.047 1.047 0.318 -0.000 -0.000 -0.000 3/19602 500.0 1.027 1.027 0.311 -0.000 -0.000 -0.000 3/19602 510.0 1.007 1.007 0.305 -0.000 -0.000 -0.000 3/19602 520.0 0.988 0.988 0.299 -0.000 -0.000 -0.000 3/19602 530.0 0.970 0.970 0.294 -0.000 -0.000 -0.000 3/19602 540.0 0.953 0.953 0.288 -0.000 -0.000 -0.000 3/19602 550.0 0.936 0.936 0.283 -0.000 -0.000 -0.000 3/19602 560.0 0.920 0.920 0.278 -0.000 -0.000 -0.000 3/19602 570.0 0.904 0.904 0.273 -0.000 -0.000 -0.000 3/19602 580.0 0.889 0.889 0.268 -0.000 -0.000 -0.000 3/19602 590.0 0.875 0.875 0.264 -0.000 -0.000 -0.000 3/19602 600.0 0.860 0.860 0.259 -0.000 -0.000 -0.000 3/19602 610.0 0.847 0.847 0.255 -0.000 -0.000 -0.000 3/19602 620.0 0.833 0.833 0.251 -0.000 -0.000 -0.000 3/19602 630.0 0.820 0.820 0.247 -0.000 -0.000 -0.000 3/19602 640.0 0.808 0.808 0.243 -0.000 -0.000 -0.000 3/19602 650.0 0.796 0.796 0.239 -0.000 -0.000 -0.000 3/19602 660.0 0.784 0.784 0.236 -0.000 -0.000 -0.000 3/19602 670.0 0.773 0.773 0.232 -0.000 -0.000 -0.000 3/19602 680.0 0.761 0.761 0.229 -0.000 -0.000 -0.000 3/19602 690.0 0.751 0.751 0.226 -0.000 -0.000 -0.000 3/19602 700.0 0.740 0.740 0.222 -0.000 -0.000 -0.000 3/19602 710.0 0.730 0.730 0.219 -0.000 -0.000 -0.000 3/19602 720.0 0.720 0.720 0.216 -0.000 -0.000 -0.000 3/19602 730.0 0.710 0.710 0.213 -0.000 -0.000 -0.000 3/19602 740.0 0.701 0.701 0.210 -0.000 -0.000 -0.000 3/19602 750.0 0.692 0.692 0.208 -0.000 -0.000 -0.000 3/19602 760.0 0.683 0.683 0.205 -0.000 -0.000 -0.000 3/19602 770.0 0.674 0.674 0.202 -0.000 -0.000 -0.000 3/19602 780.0 0.666 0.666 0.200 -0.000 -0.000 -0.000 3/19602 790.0 0.657 0.657 0.197 -0.000 -0.000 -0.000 3/19602 800.0 0.649 0.649 0.195 -0.000 -0.000 -0.000 3/19602 810.0 0.641 0.641 0.192 -0.000 -0.000 -0.000 3/19602 820.0 0.634 0.634 0.190 -0.000 -0.000 -0.000 3/19602 830.0 0.626 0.626 0.188 -0.000 -0.000 -0.000 3/19602 840.0 0.619 0.619 0.185 -0.000 -0.000 -0.000 3/19602 850.0 0.612 0.612 0.183 -0.000 -0.000 -0.000 3/19602 860.0 0.605 0.605 0.181 -0.000 -0.000 -0.000 3/19602 870.0 0.598 0.598 0.179 -0.000 -0.000 -0.000 3/19602 880.0 0.591 0.591 0.177 -0.000 -0.000 -0.000 3/19602 890.0 0.585 0.585 0.175 -0.000 -0.000 -0.000 3/19602 900.0 0.578 0.578 0.173 -0.000 -0.000 -0.000 3/19602 910.0 0.572 0.572 0.171 -0.000 -0.000 -0.000 3/19602 920.0 0.566 0.566 0.169 -0.000 -0.000 -0.000 3/19602 930.0 0.560 0.560 0.167 -0.000 -0.000 -0.000 3/19602 940.0 0.554 0.554 0.166 -0.000 -0.000 -0.000 3/19602 950.0 0.548 0.548 0.164 -0.000 -0.000 -0.000 3/19602 960.0 0.543 0.543 0.162 -0.000 -0.000 -0.000 3/19602 970.0 0.537 0.537 0.161 -0.000 -0.000 -0.000 3/19602 980.0 0.532 0.532 0.159 -0.000 -0.000 -0.000 3/19602 990.0 0.526 0.526 0.157 -0.000 -0.000 -0.000 3/19602 1000.0 0.521 0.521 0.156 -0.000 -0.000 -0.000 3/19602 Thermal conductivity related properties were written into "kappa-m11119.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:54:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|