----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:33:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.952553360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.952553360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.645776690000000 Atomic positions (fractional): *1 Sm 0.50000000000000 0.00000000000000 0.17389765453642 150.360 2 Sm 0.00000000000000 0.50000000000000 0.82610234546358 150.360 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *5 Cl 0.50000000000000 0.00000000000000 0.62668989146685 35.453 6 Cl 0.00000000000000 0.50000000000000 0.37331010853315 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.952553360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.952553360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.645776690000000 Atomic positions (fractional): *1 Sm 0.50000000000000 0.00000000000000 0.17389765453642 150.360 > 1 2 Sm 0.00000000000000 0.50000000000000 0.82610234546358 150.360 > 2 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 *5 Cl 0.50000000000000 0.00000000000000 0.62668989146685 35.453 > 5 6 Cl 0.00000000000000 0.50000000000000 0.37331010853315 35.453 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.857660080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.857660080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.291553380000000 Atomic positions (fractional): *1 Sm 0.16666666666667 0.00000000000000 0.08694882726821 150.360 > 1 2 Sm 0.50000000000000 0.00000000000000 0.08694882726821 150.360 > 1 3 Sm 0.83333333333333 0.00000000000000 0.08694882726821 150.360 > 1 4 Sm 0.16666666666667 0.33333333333333 0.08694882726821 150.360 > 1 5 Sm 0.50000000000000 0.33333333333333 0.08694882726821 150.360 > 1 6 Sm 0.83333333333333 0.33333333333333 0.08694882726821 150.360 > 1 7 Sm 0.16666666666667 0.66666666666667 0.08694882726821 150.360 > 1 8 Sm 0.50000000000000 0.66666666666667 0.08694882726821 150.360 > 1 9 Sm 0.83333333333333 0.66666666666667 0.08694882726821 150.360 > 1 10 Sm 0.16666666666667 0.00000000000000 0.58694882726821 150.360 > 1 11 Sm 0.50000000000000 0.00000000000000 0.58694882726821 150.360 > 1 12 Sm 0.83333333333333 0.00000000000000 0.58694882726821 150.360 > 1 13 Sm 0.16666666666667 0.33333333333333 0.58694882726821 150.360 > 1 14 Sm 0.50000000000000 0.33333333333333 0.58694882726821 150.360 > 1 15 Sm 0.83333333333333 0.33333333333333 0.58694882726821 150.360 > 1 16 Sm 0.16666666666667 0.66666666666667 0.58694882726821 150.360 > 1 17 Sm 0.50000000000000 0.66666666666667 0.58694882726821 150.360 > 1 18 Sm 0.83333333333333 0.66666666666667 0.58694882726821 150.360 > 1 19 Sm 0.00000000000000 0.16666666666667 0.41305117273179 150.360 > 2 20 Sm 0.33333333333333 0.16666666666667 0.41305117273179 150.360 > 2 21 Sm 0.66666666666667 0.16666666666667 0.41305117273179 150.360 > 2 22 Sm 0.00000000000000 0.50000000000000 0.41305117273179 150.360 > 2 23 Sm 0.33333333333333 0.50000000000000 0.41305117273179 150.360 > 2 24 Sm 0.66666666666667 0.50000000000000 0.41305117273179 150.360 > 2 25 Sm 0.00000000000000 0.83333333333333 0.41305117273179 150.360 > 2 26 Sm 0.33333333333333 0.83333333333333 0.41305117273179 150.360 > 2 27 Sm 0.66666666666667 0.83333333333333 0.41305117273179 150.360 > 2 28 Sm 0.00000000000000 0.16666666666667 0.91305117273179 150.360 > 2 29 Sm 0.33333333333333 0.16666666666667 0.91305117273179 150.360 > 2 30 Sm 0.66666666666667 0.16666666666667 0.91305117273179 150.360 > 2 31 Sm 0.00000000000000 0.50000000000000 0.91305117273179 150.360 > 2 32 Sm 0.33333333333333 0.50000000000000 0.91305117273179 150.360 > 2 33 Sm 0.66666666666667 0.50000000000000 0.91305117273179 150.360 > 2 34 Sm 0.00000000000000 0.83333333333333 0.91305117273179 150.360 > 2 35 Sm 0.33333333333333 0.83333333333333 0.91305117273179 150.360 > 2 36 Sm 0.66666666666667 0.83333333333333 0.91305117273179 150.360 > 2 *37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 3 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 3 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 3 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 3 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 3 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 3 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 3 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 3 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 3 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 3 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 3 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 3 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 3 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 3 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 3 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 3 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 3 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 4 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 4 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 4 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 4 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 4 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 4 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 4 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 4 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 4 *73 Cl 0.16666666666667 0.00000000000000 0.31334494573342 35.453 > 5 74 Cl 0.50000000000000 0.00000000000000 0.31334494573342 35.453 > 5 75 Cl 0.83333333333333 0.00000000000000 0.31334494573342 35.453 > 5 76 Cl 0.16666666666667 0.33333333333333 0.31334494573342 35.453 > 5 77 Cl 0.50000000000000 0.33333333333333 0.31334494573342 35.453 > 5 78 Cl 0.83333333333333 0.33333333333333 0.31334494573342 35.453 > 5 79 Cl 0.16666666666667 0.66666666666667 0.31334494573342 35.453 > 5 80 Cl 0.50000000000000 0.66666666666667 0.31334494573342 35.453 > 5 81 Cl 0.83333333333333 0.66666666666667 0.31334494573342 35.453 > 5 82 Cl 0.16666666666667 0.00000000000000 0.81334494573342 35.453 > 5 83 Cl 0.50000000000000 0.00000000000000 0.81334494573342 35.453 > 5 84 Cl 0.83333333333333 0.00000000000000 0.81334494573342 35.453 > 5 85 Cl 0.16666666666667 0.33333333333333 0.81334494573342 35.453 > 5 86 Cl 0.50000000000000 0.33333333333333 0.81334494573342 35.453 > 5 87 Cl 0.83333333333333 0.33333333333333 0.81334494573342 35.453 > 5 88 Cl 0.16666666666667 0.66666666666667 0.81334494573342 35.453 > 5 89 Cl 0.50000000000000 0.66666666666667 0.81334494573342 35.453 > 5 90 Cl 0.83333333333333 0.66666666666667 0.81334494573342 35.453 > 5 91 Cl 0.00000000000000 0.16666666666667 0.18665505426658 35.453 > 6 92 Cl 0.33333333333333 0.16666666666667 0.18665505426658 35.453 > 6 93 Cl 0.66666666666667 0.16666666666667 0.18665505426658 35.453 > 6 94 Cl 0.00000000000000 0.50000000000000 0.18665505426658 35.453 > 6 95 Cl 0.33333333333333 0.50000000000000 0.18665505426658 35.453 > 6 96 Cl 0.66666666666667 0.50000000000000 0.18665505426658 35.453 > 6 97 Cl 0.00000000000000 0.83333333333333 0.18665505426658 35.453 > 6 98 Cl 0.33333333333333 0.83333333333333 0.18665505426658 35.453 > 6 99 Cl 0.66666666666667 0.83333333333333 0.18665505426658 35.453 > 6 100 Cl 0.00000000000000 0.16666666666667 0.68665505426658 35.453 > 6 101 Cl 0.33333333333333 0.16666666666667 0.68665505426658 35.453 > 6 102 Cl 0.66666666666667 0.16666666666667 0.68665505426658 35.453 > 6 103 Cl 0.00000000000000 0.50000000000000 0.68665505426658 35.453 > 6 104 Cl 0.33333333333333 0.50000000000000 0.68665505426658 35.453 > 6 105 Cl 0.66666666666667 0.50000000000000 0.68665505426658 35.453 > 6 106 Cl 0.00000000000000 0.83333333333333 0.68665505426658 35.453 > 6 107 Cl 0.33333333333333 0.83333333333333 0.68665505426658 35.453 > 6 108 Cl 0.66666666666667 0.83333333333333 0.68665505426658 35.453 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5651161 0.0000000 0.0000000 0.0000000 4.5651161 0.0000000 0.0000000 0.0000000 4.3289920 -------------------------- Born effective charges -------------------------- 1 Sm 4.1934858 0.0000000 0.0000000 0.0000000 4.1934858 0.0000000 0.0000000 0.0000000 3.5801155 2 Sm 4.1934858 0.0000000 0.0000000 0.0000000 4.1934858 0.0000000 0.0000000 0.0000000 3.5801155 3 O -2.8469820 0.0000000 0.0000000 0.0000000 -2.8469820 0.0000000 0.0000000 0.0000000 -2.1275700 4 O -2.8469820 0.0000000 0.0000000 0.0000000 -2.8469820 0.0000000 0.0000000 0.0000000 -2.1275700 5 Cl -1.3465038 0.0000000 0.0000000 0.0000000 -1.3465038 0.0000000 0.0000000 0.0000000 -1.4525454 6 Cl -1.3465038 0.0000000 0.0000000 0.0000000 -1.3465038 0.0000000 0.0000000 0.0000000 -1.4525454 ---------------------------------------------------------------------------- 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: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.155 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.166 --------------------------------- 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: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:33:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:23]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.952553360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.952553360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.645776690000000 Atomic positions (fractional): 1 Sm 0.50000000000000 0.00000000000000 0.17389765453642 150.360 2 Sm 0.00000000000000 0.50000000000000 0.82610234546358 150.360 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Cl 0.50000000000000 0.00000000000000 0.62668989146685 35.453 6 Cl 0.00000000000000 0.50000000000000 0.37331010853315 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.857660080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.857660080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.291553380000000 Atomic positions (fractional): 1 Sm 0.16666666666667 0.00000000000000 0.08694882726821 150.360 > 1 2 Sm 0.50000000000000 0.00000000000000 0.08694882726821 150.360 > 1 3 Sm 0.83333333333333 0.00000000000000 0.08694882726821 150.360 > 1 4 Sm 0.16666666666667 0.33333333333333 0.08694882726821 150.360 > 1 5 Sm 0.50000000000000 0.33333333333333 0.08694882726821 150.360 > 1 6 Sm 0.83333333333333 0.33333333333333 0.08694882726821 150.360 > 1 7 Sm 0.16666666666667 0.66666666666667 0.08694882726821 150.360 > 1 8 Sm 0.50000000000000 0.66666666666667 0.08694882726821 150.360 > 1 9 Sm 0.83333333333333 0.66666666666667 0.08694882726821 150.360 > 1 10 Sm 0.16666666666667 0.00000000000000 0.58694882726821 150.360 > 1 11 Sm 0.50000000000000 0.00000000000000 0.58694882726821 150.360 > 1 12 Sm 0.83333333333333 0.00000000000000 0.58694882726821 150.360 > 1 13 Sm 0.16666666666667 0.33333333333333 0.58694882726821 150.360 > 1 14 Sm 0.50000000000000 0.33333333333333 0.58694882726821 150.360 > 1 15 Sm 0.83333333333333 0.33333333333333 0.58694882726821 150.360 > 1 16 Sm 0.16666666666667 0.66666666666667 0.58694882726821 150.360 > 1 17 Sm 0.50000000000000 0.66666666666667 0.58694882726821 150.360 > 1 18 Sm 0.83333333333333 0.66666666666667 0.58694882726821 150.360 > 1 19 Sm 0.00000000000000 0.16666666666667 0.41305117273179 150.360 > 19 20 Sm 0.33333333333333 0.16666666666667 0.41305117273179 150.360 > 19 21 Sm 0.66666666666667 0.16666666666667 0.41305117273179 150.360 > 19 22 Sm 0.00000000000000 0.50000000000000 0.41305117273179 150.360 > 19 23 Sm 0.33333333333333 0.50000000000000 0.41305117273179 150.360 > 19 24 Sm 0.66666666666667 0.50000000000000 0.41305117273179 150.360 > 19 25 Sm 0.00000000000000 0.83333333333333 0.41305117273179 150.360 > 19 26 Sm 0.33333333333333 0.83333333333333 0.41305117273179 150.360 > 19 27 Sm 0.66666666666667 0.83333333333333 0.41305117273179 150.360 > 19 28 Sm 0.00000000000000 0.16666666666667 0.91305117273179 150.360 > 19 29 Sm 0.33333333333333 0.16666666666667 0.91305117273179 150.360 > 19 30 Sm 0.66666666666667 0.16666666666667 0.91305117273179 150.360 > 19 31 Sm 0.00000000000000 0.50000000000000 0.91305117273179 150.360 > 19 32 Sm 0.33333333333333 0.50000000000000 0.91305117273179 150.360 > 19 33 Sm 0.66666666666667 0.50000000000000 0.91305117273179 150.360 > 19 34 Sm 0.00000000000000 0.83333333333333 0.91305117273179 150.360 > 19 35 Sm 0.33333333333333 0.83333333333333 0.91305117273179 150.360 > 19 36 Sm 0.66666666666667 0.83333333333333 0.91305117273179 150.360 > 19 37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 37 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 37 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 37 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 37 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 37 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 37 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 37 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 55 73 Cl 0.16666666666667 0.00000000000000 0.31334494573342 35.453 > 73 74 Cl 0.50000000000000 0.00000000000000 0.31334494573342 35.453 > 73 75 Cl 0.83333333333333 0.00000000000000 0.31334494573342 35.453 > 73 76 Cl 0.16666666666667 0.33333333333333 0.31334494573342 35.453 > 73 77 Cl 0.50000000000000 0.33333333333333 0.31334494573342 35.453 > 73 78 Cl 0.83333333333333 0.33333333333333 0.31334494573342 35.453 > 73 79 Cl 0.16666666666667 0.66666666666667 0.31334494573342 35.453 > 73 80 Cl 0.50000000000000 0.66666666666667 0.31334494573342 35.453 > 73 81 Cl 0.83333333333333 0.66666666666667 0.31334494573342 35.453 > 73 82 Cl 0.16666666666667 0.00000000000000 0.81334494573342 35.453 > 73 83 Cl 0.50000000000000 0.00000000000000 0.81334494573342 35.453 > 73 84 Cl 0.83333333333333 0.00000000000000 0.81334494573342 35.453 > 73 85 Cl 0.16666666666667 0.33333333333333 0.81334494573342 35.453 > 73 86 Cl 0.50000000000000 0.33333333333333 0.81334494573342 35.453 > 73 87 Cl 0.83333333333333 0.33333333333333 0.81334494573342 35.453 > 73 88 Cl 0.16666666666667 0.66666666666667 0.81334494573342 35.453 > 73 89 Cl 0.50000000000000 0.66666666666667 0.81334494573342 35.453 > 73 90 Cl 0.83333333333333 0.66666666666667 0.81334494573342 35.453 > 73 91 Cl 0.00000000000000 0.16666666666667 0.18665505426658 35.453 > 91 92 Cl 0.33333333333333 0.16666666666667 0.18665505426658 35.453 > 91 93 Cl 0.66666666666667 0.16666666666667 0.18665505426658 35.453 > 91 94 Cl 0.00000000000000 0.50000000000000 0.18665505426658 35.453 > 91 95 Cl 0.33333333333333 0.50000000000000 0.18665505426658 35.453 > 91 96 Cl 0.66666666666667 0.50000000000000 0.18665505426658 35.453 > 91 97 Cl 0.00000000000000 0.83333333333333 0.18665505426658 35.453 > 91 98 Cl 0.33333333333333 0.83333333333333 0.18665505426658 35.453 > 91 99 Cl 0.66666666666667 0.83333333333333 0.18665505426658 35.453 > 91 100 Cl 0.00000000000000 0.16666666666667 0.68665505426658 35.453 > 91 101 Cl 0.33333333333333 0.16666666666667 0.68665505426658 35.453 > 91 102 Cl 0.66666666666667 0.16666666666667 0.68665505426658 35.453 > 91 103 Cl 0.00000000000000 0.50000000000000 0.68665505426658 35.453 > 91 104 Cl 0.33333333333333 0.50000000000000 0.68665505426658 35.453 > 91 105 Cl 0.66666666666667 0.50000000000000 0.68665505426658 35.453 > 91 106 Cl 0.00000000000000 0.83333333333333 0.68665505426658 35.453 > 91 107 Cl 0.33333333333333 0.83333333333333 0.68665505426658 35.453 > 91 108 Cl 0.66666666666667 0.83333333333333 0.68665505426658 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5651161 0.0000000 0.0000000 0.0000000 4.5651161 0.0000000 0.0000000 0.0000000 4.3289920 -------------------------- Born effective charges -------------------------- 1 Sm 4.1934858 0.0000000 0.0000000 0.0000000 4.1934858 0.0000000 0.0000000 0.0000000 3.5801155 2 Sm 4.1934858 0.0000000 0.0000000 0.0000000 4.1934858 0.0000000 0.0000000 0.0000000 3.5801155 3 O -2.8469820 0.0000000 0.0000000 0.0000000 -2.8469820 0.0000000 0.0000000 0.0000000 -2.1275700 4 O -2.8469820 0.0000000 0.0000000 0.0000000 -2.8469820 0.0000000 0.0000000 0.0000000 -2.1275700 5 Cl -1.3465038 0.0000000 0.0000000 0.0000000 -1.3465038 0.0000000 0.0000000 0.0000000 -1.4525454 6 Cl -1.3465038 0.0000000 0.0000000 0.0000000 -1.3465038 0.0000000 0.0000000 0.0000000 -1.4525454 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 06:33:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.952553360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.952553360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.645776690000000 Atomic positions (fractional): 1 Sm 0.50000000000000 0.00000000000000 0.17389765453642 150.360 2 Sm 0.00000000000000 0.50000000000000 0.82610234546358 150.360 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Cl 0.50000000000000 0.00000000000000 0.62668989146685 35.453 6 Cl 0.00000000000000 0.50000000000000 0.37331010853315 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.857660080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.857660080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.291553380000000 Atomic positions (fractional): 1 Sm 0.16666666666667 0.00000000000000 0.08694882726821 150.360 > 1 2 Sm 0.50000000000000 0.00000000000000 0.08694882726821 150.360 > 1 3 Sm 0.83333333333333 0.00000000000000 0.08694882726821 150.360 > 1 4 Sm 0.16666666666667 0.33333333333333 0.08694882726821 150.360 > 1 5 Sm 0.50000000000000 0.33333333333333 0.08694882726821 150.360 > 1 6 Sm 0.83333333333333 0.33333333333333 0.08694882726821 150.360 > 1 7 Sm 0.16666666666667 0.66666666666667 0.08694882726821 150.360 > 1 8 Sm 0.50000000000000 0.66666666666667 0.08694882726821 150.360 > 1 9 Sm 0.83333333333333 0.66666666666667 0.08694882726821 150.360 > 1 10 Sm 0.16666666666667 0.00000000000000 0.58694882726821 150.360 > 1 11 Sm 0.50000000000000 0.00000000000000 0.58694882726821 150.360 > 1 12 Sm 0.83333333333333 0.00000000000000 0.58694882726821 150.360 > 1 13 Sm 0.16666666666667 0.33333333333333 0.58694882726821 150.360 > 1 14 Sm 0.50000000000000 0.33333333333333 0.58694882726821 150.360 > 1 15 Sm 0.83333333333333 0.33333333333333 0.58694882726821 150.360 > 1 16 Sm 0.16666666666667 0.66666666666667 0.58694882726821 150.360 > 1 17 Sm 0.50000000000000 0.66666666666667 0.58694882726821 150.360 > 1 18 Sm 0.83333333333333 0.66666666666667 0.58694882726821 150.360 > 1 19 Sm 0.00000000000000 0.16666666666667 0.41305117273179 150.360 > 19 20 Sm 0.33333333333333 0.16666666666667 0.41305117273179 150.360 > 19 21 Sm 0.66666666666667 0.16666666666667 0.41305117273179 150.360 > 19 22 Sm 0.00000000000000 0.50000000000000 0.41305117273179 150.360 > 19 23 Sm 0.33333333333333 0.50000000000000 0.41305117273179 150.360 > 19 24 Sm 0.66666666666667 0.50000000000000 0.41305117273179 150.360 > 19 25 Sm 0.00000000000000 0.83333333333333 0.41305117273179 150.360 > 19 26 Sm 0.33333333333333 0.83333333333333 0.41305117273179 150.360 > 19 27 Sm 0.66666666666667 0.83333333333333 0.41305117273179 150.360 > 19 28 Sm 0.00000000000000 0.16666666666667 0.91305117273179 150.360 > 19 29 Sm 0.33333333333333 0.16666666666667 0.91305117273179 150.360 > 19 30 Sm 0.66666666666667 0.16666666666667 0.91305117273179 150.360 > 19 31 Sm 0.00000000000000 0.50000000000000 0.91305117273179 150.360 > 19 32 Sm 0.33333333333333 0.50000000000000 0.91305117273179 150.360 > 19 33 Sm 0.66666666666667 0.50000000000000 0.91305117273179 150.360 > 19 34 Sm 0.00000000000000 0.83333333333333 0.91305117273179 150.360 > 19 35 Sm 0.33333333333333 0.83333333333333 0.91305117273179 150.360 > 19 36 Sm 0.66666666666667 0.83333333333333 0.91305117273179 150.360 > 19 37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 37 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 37 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 37 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 37 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 37 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 37 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 37 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 55 73 Cl 0.16666666666667 0.00000000000000 0.31334494573342 35.453 > 73 74 Cl 0.50000000000000 0.00000000000000 0.31334494573342 35.453 > 73 75 Cl 0.83333333333333 0.00000000000000 0.31334494573342 35.453 > 73 76 Cl 0.16666666666667 0.33333333333333 0.31334494573342 35.453 > 73 77 Cl 0.50000000000000 0.33333333333333 0.31334494573342 35.453 > 73 78 Cl 0.83333333333333 0.33333333333333 0.31334494573342 35.453 > 73 79 Cl 0.16666666666667 0.66666666666667 0.31334494573342 35.453 > 73 80 Cl 0.50000000000000 0.66666666666667 0.31334494573342 35.453 > 73 81 Cl 0.83333333333333 0.66666666666667 0.31334494573342 35.453 > 73 82 Cl 0.16666666666667 0.00000000000000 0.81334494573342 35.453 > 73 83 Cl 0.50000000000000 0.00000000000000 0.81334494573342 35.453 > 73 84 Cl 0.83333333333333 0.00000000000000 0.81334494573342 35.453 > 73 85 Cl 0.16666666666667 0.33333333333333 0.81334494573342 35.453 > 73 86 Cl 0.50000000000000 0.33333333333333 0.81334494573342 35.453 > 73 87 Cl 0.83333333333333 0.33333333333333 0.81334494573342 35.453 > 73 88 Cl 0.16666666666667 0.66666666666667 0.81334494573342 35.453 > 73 89 Cl 0.50000000000000 0.66666666666667 0.81334494573342 35.453 > 73 90 Cl 0.83333333333333 0.66666666666667 0.81334494573342 35.453 > 73 91 Cl 0.00000000000000 0.16666666666667 0.18665505426658 35.453 > 91 92 Cl 0.33333333333333 0.16666666666667 0.18665505426658 35.453 > 91 93 Cl 0.66666666666667 0.16666666666667 0.18665505426658 35.453 > 91 94 Cl 0.00000000000000 0.50000000000000 0.18665505426658 35.453 > 91 95 Cl 0.33333333333333 0.50000000000000 0.18665505426658 35.453 > 91 96 Cl 0.66666666666667 0.50000000000000 0.18665505426658 35.453 > 91 97 Cl 0.00000000000000 0.83333333333333 0.18665505426658 35.453 > 91 98 Cl 0.33333333333333 0.83333333333333 0.18665505426658 35.453 > 91 99 Cl 0.66666666666667 0.83333333333333 0.18665505426658 35.453 > 91 100 Cl 0.00000000000000 0.16666666666667 0.68665505426658 35.453 > 91 101 Cl 0.33333333333333 0.16666666666667 0.68665505426658 35.453 > 91 102 Cl 0.66666666666667 0.16666666666667 0.68665505426658 35.453 > 91 103 Cl 0.00000000000000 0.50000000000000 0.68665505426658 35.453 > 91 104 Cl 0.33333333333333 0.50000000000000 0.68665505426658 35.453 > 91 105 Cl 0.66666666666667 0.50000000000000 0.68665505426658 35.453 > 91 106 Cl 0.00000000000000 0.83333333333333 0.68665505426658 35.453 > 91 107 Cl 0.33333333333333 0.83333333333333 0.68665505426658 35.453 > 91 108 Cl 0.66666666666667 0.83333333333333 0.68665505426658 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5651161 0.0000000 0.0000000 0.0000000 4.5651161 0.0000000 0.0000000 0.0000000 4.3289920 -------------------------- Born effective charges -------------------------- 1 Sm 4.1934858 0.0000000 0.0000000 0.0000000 4.1934858 0.0000000 0.0000000 0.0000000 3.5801155 2 Sm 4.1934858 0.0000000 0.0000000 0.0000000 4.1934858 0.0000000 0.0000000 0.0000000 3.5801155 3 O -2.8469820 0.0000000 0.0000000 0.0000000 -2.8469820 0.0000000 0.0000000 0.0000000 -2.1275700 4 O -2.8469820 0.0000000 0.0000000 0.0000000 -2.8469820 0.0000000 0.0000000 0.0000000 -2.1275700 5 Cl -1.3465038 0.0000000 0.0000000 0.0000000 -1.3465038 0.0000000 0.0000000 0.0000000 -1.4525454 6 Cl -1.3465038 0.0000000 0.0000000 0.0000000 -1.3465038 0.0000000 0.0000000 0.0000000 -1.4525454 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 8 ] 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: 0.88, Number of G-points: 303, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 140 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 3.170 ( -0.000 0.000 0.000) 0.000 3.170 ( 0.000 -0.000 -0.000) 0.000 3.599 ( 0.000 0.000 -0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 4.895 ( -0.000 0.000 0.000) 0.000 5.556 ( 0.000 -0.000 -0.000) 0.000 5.584 ( 0.000 0.000 -0.000) 0.000 5.584 ( 0.000 -0.000 -0.000) 0.000 6.619 ( 0.000 0.000 -0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 -0.000) 0.000 11.350 ( 0.000 0.000 0.000) 0.000 14.688 ( -0.000 0.000 0.000) 0.000 14.969 ( 0.000 0.000 0.000) 0.000 14.969 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 22.559 0.000 0.000) 22.559 0.611 ( 30.959 0.000 0.000) 30.959 0.967 ( 48.556 0.000 0.000) 48.556 3.218 ( 4.813 0.000 0.000) 4.813 3.590 ( -0.962 0.000 0.000) 0.962 3.754 ( 15.187 0.000 0.000) 15.187 4.233 ( -3.724 0.000 0.000) 3.724 4.853 ( -4.036 0.000 0.000) 4.036 5.535 ( -2.194 0.000 0.000) 2.194 5.554 ( -3.163 0.000 0.000) 3.163 5.612 ( 2.670 0.000 0.000) 2.670 6.608 ( -1.139 0.000 0.000) 1.139 10.972 ( 7.524 0.000 0.000) 7.524 11.339 ( -1.112 0.000 0.000) 1.112 14.418 ( -20.490 0.000 0.000) 20.490 14.923 ( -4.709 0.000 0.000) 4.709 15.152 ( 11.599 0.000 0.000) 11.599 15.378 ( -0.004 0.000 0.000) 0.004 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 26.135 0.000 0.000) 26.135 1.197 ( 29.024 0.000 0.000) 29.024 1.866 ( 43.124 0.000 0.000) 43.124 3.352 ( 8.700 0.000 0.000) 8.700 3.561 ( -2.017 0.000 0.000) 2.017 4.144 ( -4.936 0.000 0.000) 4.936 4.144 ( 23.482 0.000 0.000) 23.482 4.749 ( -6.394 0.000 0.000) 6.394 5.462 ( -6.204 0.000 0.000) 6.204 5.472 ( -4.078 0.000 0.000) 4.078 5.679 ( 4.007 0.000 0.000) 4.007 6.577 ( -2.055 0.000 0.000) 2.055 11.187 ( 14.375 0.000 0.000) 14.375 11.313 ( -1.373 0.000 0.000) 1.373 13.970 ( -25.010 0.000 0.000) 25.010 14.787 ( -9.337 0.000 0.000) 9.337 15.347 ( 8.102 0.000 0.000) 8.102 15.376 ( -0.284 0.000 0.000) 0.284 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 27.898 0.000 0.000) 27.898 1.735 ( 26.099 0.000 0.000) 26.099 2.614 ( 32.917 0.000 0.000) 32.917 3.510 ( -3.282 0.000 0.000) 3.282 3.548 ( 11.311 0.000 0.000) 11.311 4.058 ( -3.611 0.000 0.000) 3.611 4.571 ( 4.120 0.000 0.000) 4.120 4.662 ( 12.845 0.000 0.000) 12.845 5.314 ( -8.995 0.000 0.000) 8.995 5.393 ( -3.272 0.000 0.000) 3.272 5.764 ( 4.651 0.000 0.000) 4.651 6.527 ( -3.080 0.000 0.000) 3.080 11.296 ( -0.080 0.000 0.000) 0.080 11.523 ( 19.934 0.000 0.000) 19.934 13.459 ( -27.182 0.000 0.000) 27.182 14.561 ( -13.780 0.000 0.000) 13.780 15.367 ( -0.612 0.000 0.000) 0.612 15.465 ( 4.026 0.000 0.000) 4.026 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 27.609 0.000 0.000) 27.609 2.208 ( 22.407 0.000 0.000) 22.407 3.122 ( 19.103 0.000 0.000) 19.103 3.431 ( -4.920 0.000 0.000) 4.920 3.785 ( 12.916 0.000 0.000) 12.916 3.996 ( -3.303 0.000 0.000) 3.303 4.441 ( -8.456 0.000 0.000) 8.456 5.080 ( 20.364 0.000 0.000) 20.364 5.115 ( -11.389 0.000 0.000) 11.389 5.377 ( 2.207 0.000 0.000) 2.207 5.862 ( 5.554 0.000 0.000) 5.554 6.455 ( -4.370 0.000 0.000) 4.370 11.322 ( 3.150 0.000 0.000) 3.150 11.951 ( 23.745 0.000 0.000) 23.745 12.927 ( -27.075 0.000 0.000) 27.075 14.252 ( -17.887 0.000 0.000) 17.887 15.356 ( -0.399 0.000 0.000) 0.399 15.506 ( 0.372 0.000 0.000) 0.372 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 25.474 0.000 0.000) 25.474 2.603 ( 18.192 0.000 0.000) 18.192 3.315 ( -7.135 0.000 0.000) 7.135 3.357 ( 4.639 0.000 0.000) 4.639 3.926 ( -2.857 0.000 0.000) 2.857 4.047 ( 13.936 0.000 0.000) 13.936 4.270 ( -9.033 0.000 0.000) 9.033 4.874 ( -13.209 0.000 0.000) 13.209 5.405 ( 12.693 0.000 0.000) 12.693 5.472 ( 6.509 0.000 0.000) 6.509 5.982 ( 6.760 0.000 0.000) 6.760 6.358 ( -5.501 0.000 0.000) 5.501 11.430 ( 8.180 0.000 0.000) 8.180 12.421 ( -24.615 0.000 0.000) 24.615 12.435 ( 25.623 0.000 0.000) 25.623 13.869 ( -21.439 0.000 0.000) 21.439 15.357 ( 0.664 0.000 0.000) 0.664 15.487 ( -2.120 0.000 0.000) 2.120 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( 13.908 0.000 0.000) 13.908 2.936 ( 21.216 0.000 0.000) 21.216 3.148 ( -10.119 0.000 0.000) 10.119 3.276 ( -12.398 0.000 0.000) 12.398 3.948 ( 5.374 0.000 0.000) 5.374 4.094 ( -8.749 0.000 0.000) 8.749 4.325 ( 14.460 0.000 0.000) 14.460 4.605 ( -14.264 0.000 0.000) 14.264 5.570 ( 4.281 0.000 0.000) 4.281 5.578 ( 3.184 0.000 0.000) 3.184 6.117 ( 6.846 0.000 0.000) 6.846 6.244 ( -6.180 0.000 0.000) 6.180 11.647 ( 14.229 0.000 0.000) 14.229 11.983 ( -20.088 0.000 0.000) 20.088 12.936 ( 25.662 0.000 0.000) 25.662 13.423 ( -24.147 0.000 0.000) 24.147 15.384 ( 2.116 0.000 0.000) 2.116 15.435 ( -2.903 0.000 0.000) 2.903 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 16.259 16.259 0.000) 22.994 0.788 ( 19.976 19.976 0.000) 28.251 1.385 ( 33.432 33.432 0.000) 47.280 3.121 ( -2.394 -2.394 0.000) 3.386 3.715 ( 5.374 5.374 0.000) 7.599 3.770 ( 8.464 8.464 0.000) 11.969 4.337 ( 3.175 3.175 0.000) 4.491 4.803 ( -4.877 -4.877 0.000) 6.897 5.517 ( -1.885 -1.885 0.000) 2.666 5.557 ( -1.160 -1.160 0.000) 1.641 5.615 ( 1.521 1.521 0.000) 2.151 6.600 ( -0.773 -0.773 0.000) 1.093 10.839 ( -2.724 -2.724 0.000) 3.852 11.331 ( -1.230 -1.230 0.000) 1.740 14.262 ( -15.245 -15.245 0.000) 21.560 14.784 ( -9.526 -9.526 0.000) 13.472 15.314 ( 11.071 11.071 0.000) 15.657 15.509 ( 6.506 6.506 0.000) 9.201 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 23.788 10.177 0.000) 25.873 1.269 ( 26.928 8.730 0.000) 28.308 2.082 ( 36.012 19.733 0.000) 41.064 3.161 ( 5.381 -12.477 0.000) 13.588 3.700 ( -2.437 13.178 0.000) 13.401 4.137 ( 23.235 -0.375 0.000) 23.238 4.330 ( -2.471 12.052 0.000) 12.303 4.677 ( -7.702 -6.859 0.000) 10.313 5.463 ( -3.393 -0.796 0.000) 3.485 5.493 ( -4.948 2.439 0.000) 5.517 5.676 ( 4.124 -0.022 0.000) 4.124 6.578 ( -1.574 0.082 0.000) 1.576 10.937 ( 11.256 -17.825 0.000) 21.081 11.298 ( -1.900 -2.001 0.000) 2.759 13.874 ( -23.443 -9.971 0.000) 25.476 14.582 ( -11.728 -16.725 0.000) 20.427 15.511 ( 8.782 12.751 0.000) 15.483 15.583 ( 1.943 16.091 0.000) 16.208 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 26.659 6.940 0.000) 27.548 1.788 ( 25.766 5.686 0.000) 26.386 2.727 ( 29.059 10.972 0.000) 31.062 3.301 ( 8.633 -17.310 0.000) 19.344 3.637 ( -3.986 12.230 0.000) 12.863 4.280 ( -2.103 14.761 0.000) 14.910 4.496 ( -6.601 -8.099 0.000) 10.448 4.626 ( 21.849 -2.063 0.000) 21.946 5.372 ( -7.329 5.013 0.000) 8.880 5.402 ( -2.275 0.996 0.000) 2.483 5.764 ( 4.761 0.074 0.000) 4.761 6.536 ( -2.749 0.890 0.000) 2.890 11.233 ( 17.911 -22.522 0.000) 28.776 11.270 ( 0.046 -4.773 0.000) 4.773 13.381 ( -26.638 -8.044 0.000) 27.826 14.317 ( -15.594 -21.205 0.000) 26.322 15.604 ( 0.487 20.429 0.000) 20.435 15.648 ( 5.203 15.069 0.000) 15.942 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 26.669 4.832 0.000) 27.104 2.259 ( 22.449 5.154 0.000) 23.033 3.176 ( 16.750 4.758 0.000) 17.412 3.482 ( 9.017 -18.464 0.000) 20.548 3.543 ( -5.731 10.792 0.000) 12.219 4.259 ( 0.336 15.041 0.000) 15.045 4.316 ( -9.947 -11.261 0.000) 15.026 5.049 ( 16.937 -1.431 0.000) 16.998 5.220 ( -6.156 7.832 0.000) 9.962 5.402 ( 2.724 2.602 0.000) 3.767 5.863 ( 5.588 0.167 0.000) 5.591 6.468 ( -4.289 1.296 0.000) 4.480 11.284 ( 2.614 -4.028 0.000) 4.801 11.643 ( 22.892 -27.372 0.000) 35.683 12.857 ( -26.764 -7.229 0.000) 27.723 13.975 ( -19.488 -24.631 0.000) 31.408 15.610 ( 0.285 22.574 0.000) 22.575 15.714 ( 1.715 17.648 0.000) 17.731 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 24.447 2.948 0.000) 24.624 2.655 ( 18.200 5.146 0.000) 18.913 3.392 ( 4.797 3.189 0.000) 5.760 3.412 ( -7.769 9.323 0.000) 12.136 3.604 ( 3.979 -19.283 0.000) 19.690 4.119 ( -10.311 -13.048 0.000) 16.630 4.321 ( 6.714 14.931 0.000) 16.371 4.985 ( -11.128 9.039 0.000) 14.336 5.406 ( 12.506 0.151 0.000) 12.507 5.497 ( 6.020 2.468 0.000) 6.506 5.984 ( 6.815 0.211 0.000) 6.818 6.371 ( -5.632 1.248 0.000) 5.768 11.382 ( 7.778 -4.949 0.000) 9.219 12.113 ( 25.039 -29.069 0.000) 38.366 12.356 ( -24.346 -6.660 0.000) 25.241 13.563 ( -22.673 -27.397 0.000) 35.561 15.621 ( 0.949 23.545 0.000) 23.564 15.720 ( -0.897 20.176 0.000) 20.196 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 18.438 0.572 0.000) 18.446 2.962 ( 12.833 4.531 0.000) 13.609 3.245 ( -8.657 8.670 0.000) 12.252 3.309 ( -11.360 3.116 0.000) 11.780 3.729 ( 8.874 -16.348 0.000) 18.601 3.918 ( -10.185 -14.355 0.000) 17.601 4.510 ( 11.787 13.367 0.000) 17.822 4.752 ( -12.555 11.538 0.000) 17.052 5.573 ( 4.618 0.338 0.000) 4.631 5.590 ( 2.562 1.260 0.000) 2.855 6.121 ( 7.043 0.430 0.000) 7.056 6.253 ( -6.427 0.874 0.000) 6.486 11.593 ( 13.932 -5.607 0.000) 15.018 11.923 ( -19.826 -6.139 0.000) 20.755 12.608 ( 25.581 -29.772 0.000) 39.253 13.100 ( -24.762 -29.218 0.000) 38.299 15.649 ( 1.866 23.438 0.000) 23.512 15.689 ( -2.083 22.243 0.000) 22.341 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 18.758 18.758 0.000) 26.528 1.548 ( 18.995 18.995 0.000) 26.864 2.537 ( 25.224 25.224 0.000) 35.672 3.001 ( -3.560 -3.560 0.000) 5.035 3.947 ( 5.565 5.565 0.000) 7.870 4.212 ( 13.493 13.493 0.000) 19.082 4.483 ( 3.601 3.601 0.000) 5.093 4.505 ( -10.305 -10.305 0.000) 14.573 5.446 ( -0.891 -0.891 0.000) 1.261 5.518 ( -0.660 -0.660 0.000) 0.933 5.698 ( 2.694 2.694 0.000) 3.810 6.576 ( -0.378 -0.378 0.000) 0.534 10.709 ( -3.862 -3.862 0.000) 5.462 11.245 ( -3.072 -3.072 0.000) 4.345 13.585 ( -19.369 -19.369 0.000) 27.392 14.227 ( -19.031 -19.031 0.000) 26.914 15.756 ( 11.677 11.677 0.000) 16.514 15.856 ( 10.878 10.878 0.000) 15.383 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 23.181 14.006 0.000) 27.084 1.964 ( 22.795 12.482 0.000) 25.988 2.974 ( 9.988 2.457 0.000) 10.286 3.039 ( 15.240 2.139 0.000) 15.390 3.921 ( -4.863 14.310 0.000) 15.114 4.287 ( -11.486 -12.187 0.000) 16.747 4.502 ( -0.550 7.535 0.000) 7.555 4.614 ( 23.045 1.781 0.000) 23.114 5.438 ( 0.506 2.782 0.000) 2.827 5.468 ( -4.069 4.028 0.000) 5.725 5.773 ( 4.594 1.159 0.000) 4.738 6.556 ( -1.865 0.905 0.000) 2.073 10.775 ( 9.495 -19.588 0.000) 21.768 11.194 ( -1.621 -4.289 0.000) 4.585 13.147 ( -24.847 -15.947 0.000) 29.525 13.842 ( -20.743 -26.220 0.000) 33.433 15.953 ( 8.399 15.186 0.000) 17.353 16.011 ( 5.529 19.123 0.000) 19.907 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 23.857 10.082 0.000) 25.900 2.403 ( 21.722 9.584 0.000) 23.742 3.085 ( 6.166 -14.843 0.000) 16.073 3.371 ( 12.744 7.955 0.000) 15.023 3.796 ( -7.765 12.835 0.000) 15.001 4.062 ( -11.422 -13.141 0.000) 17.411 4.500 ( 1.313 9.789 0.000) 9.877 5.033 ( 18.416 0.229 0.000) 18.418 5.373 ( -4.917 7.261 0.000) 8.769 5.477 ( 3.587 4.971 0.000) 6.130 5.871 ( 5.522 0.730 0.000) 5.570 6.499 ( -4.010 1.671 0.000) 4.345 11.024 ( 13.853 -27.975 0.000) 31.217 11.214 ( 5.474 -7.685 0.000) 9.436 12.647 ( -25.803 -14.196 0.000) 29.451 13.413 ( -23.371 -31.349 0.000) 39.102 16.082 ( 4.927 18.741 0.000) 19.378 16.088 ( 2.809 24.084 0.000) 24.247 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 21.574 6.366 0.000) 22.494 2.792 ( 17.894 8.618 0.000) 19.861 3.217 ( 6.892 -18.237 0.000) 19.496 3.498 ( 0.780 5.666 0.000) 5.720 3.624 ( -9.842 9.331 0.000) 13.562 3.847 ( -10.698 -11.954 0.000) 16.042 4.582 ( 7.268 12.060 0.000) 14.080 5.160 ( -6.330 8.206 0.000) 10.363 5.422 ( 10.542 1.921 0.000) 10.716 5.565 ( 4.668 4.364 0.000) 6.390 5.991 ( 6.856 0.545 0.000) 6.878 6.402 ( -5.909 1.733 0.000) 6.158 11.217 ( 8.342 -14.366 0.000) 16.613 11.494 ( 20.827 -28.737 0.000) 35.491 12.163 ( -23.571 -13.083 0.000) 26.958 12.937 ( -25.401 -34.838 0.000) 43.115 16.130 ( 1.643 26.305 0.000) 26.356 16.148 ( 2.002 22.069 0.000) 22.159 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 15.597 2.334 0.000) 15.770 3.075 ( 8.732 6.289 0.000) 10.761 3.300 ( 0.349 -10.563 0.000) 10.569 3.421 ( -10.507 5.983 0.000) 12.091 3.498 ( 3.767 0.016 0.000) 3.767 3.647 ( -9.644 -9.448 0.000) 13.501 4.766 ( 10.935 12.681 0.000) 16.744 4.982 ( -10.686 11.588 0.000) 15.763 5.587 ( 5.361 1.280 0.000) 5.512 5.627 ( 1.036 2.560 0.000) 2.761 6.133 ( 7.461 0.704 0.000) 7.494 6.275 ( -7.001 1.260 0.000) 7.114 11.425 ( 13.470 -12.006 0.000) 18.044 11.744 ( -19.166 -12.242 0.000) 22.742 11.942 ( 24.554 -35.252 0.000) 42.961 12.435 ( -25.865 -36.450 0.000) 44.695 16.156 ( 0.996 26.376 0.000) 26.395 16.166 ( 0.036 24.786 0.000) 24.786 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 18.549 18.549 0.000) 26.233 2.263 ( 17.640 17.640 0.000) 24.947 2.854 ( -3.894 -3.894 0.000) 5.506 3.320 ( 14.587 14.587 0.000) 20.630 3.989 ( -10.957 -10.957 0.000) 15.496 4.137 ( -0.825 -0.825 0.000) 1.167 4.593 ( 2.950 2.950 0.000) 4.172 4.763 ( 14.135 14.135 0.000) 19.990 5.504 ( 3.815 3.815 0.000) 5.395 5.511 ( 0.375 0.375 0.000) 0.530 5.816 ( 3.202 3.202 0.000) 4.528 6.561 ( -0.672 -0.672 0.000) 0.950 10.531 ( -5.337 -5.337 0.000) 7.548 11.117 ( -3.216 -3.216 0.000) 4.548 12.771 ( -22.172 -22.172 0.000) 31.356 13.323 ( -26.927 -26.927 0.000) 38.080 16.219 ( 12.006 12.006 0.000) 16.979 16.316 ( 12.234 12.234 0.000) 17.302 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 19.335 13.482 0.000) 23.571 2.625 ( 18.760 12.542 0.000) 22.566 2.837 ( 1.889 -9.280 0.000) 9.470 3.542 ( 7.602 8.211 0.000) 11.190 3.744 ( -12.634 -13.494 0.000) 18.485 4.061 ( -6.766 7.153 0.000) 9.846 4.662 ( 5.038 7.644 0.000) 9.155 5.087 ( 16.725 6.090 0.000) 17.799 5.490 ( -2.197 4.593 0.000) 5.092 5.583 ( 4.184 5.523 0.000) 6.928 5.894 ( 4.812 1.653 0.000) 5.088 6.522 ( -3.419 0.366 0.000) 3.438 10.549 ( 6.481 -18.757 0.000) 19.845 11.087 ( 0.583 -5.968 0.000) 5.996 12.311 ( -24.244 -19.998 0.000) 31.428 12.795 ( -27.412 -31.641 0.000) 41.864 16.417 ( 8.312 15.387 0.000) 17.489 16.497 ( 6.767 17.516 0.000) 18.778 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 16.022 7.043 0.000) 17.502 2.883 ( 5.443 -13.214 0.000) 14.291 2.995 ( 15.593 9.718 0.000) 18.373 3.518 ( -10.261 -11.630 0.000) 15.510 3.612 ( 0.159 5.472 0.000) 5.475 3.898 ( -9.469 8.615 0.000) 12.802 4.804 ( 9.295 11.078 0.000) 14.461 5.304 ( 1.089 7.082 0.000) 7.165 5.486 ( 5.524 4.417 0.000) 7.073 5.658 ( 3.191 5.051 0.000) 5.975 6.004 ( 6.555 0.718 0.000) 6.594 6.429 ( -6.017 0.812 0.000) 6.072 10.757 ( 14.227 -26.177 0.000) 29.793 11.155 ( 6.802 -11.189 0.000) 13.094 11.852 ( -22.532 -18.603 0.000) 29.219 12.260 ( -27.232 -33.836 0.000) 43.433 16.545 ( 4.890 18.283 0.000) 18.925 16.591 ( 3.126 20.490 0.000) 20.727 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 6.431 -4.769 0.000) 8.006 2.976 ( 3.763 -15.208 0.000) 15.666 3.253 ( 9.228 8.179 0.000) 12.331 3.362 ( -5.277 -2.705 0.000) 5.930 3.600 ( 0.858 6.572 0.000) 6.628 3.709 ( -9.207 8.425 0.000) 12.480 5.004 ( 10.699 11.879 0.000) 15.987 5.198 ( -8.731 10.756 0.000) 13.853 5.627 ( 5.881 2.850 0.000) 6.535 5.689 ( -0.535 3.695 0.000) 3.734 6.145 ( 7.714 0.438 0.000) 7.727 6.295 ( -7.497 0.670 0.000) 7.527 11.077 ( 18.010 -24.528 0.000) 30.430 11.367 ( 15.434 -21.414 0.000) 26.396 11.442 ( -19.643 -19.053 0.000) 27.365 11.756 ( -23.815 -31.720 0.000) 39.665 16.611 ( 2.006 20.398 0.000) 20.496 16.626 ( 0.483 21.302 0.000) 21.308 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 12.335 12.335 0.000) 17.444 2.681 ( -3.540 -3.540 0.000) 5.006 2.930 ( 15.034 15.034 0.000) 21.261 3.500 ( -10.489 -10.489 0.000) 14.834 3.662 ( 3.846 3.846 0.000) 5.439 4.108 ( -2.125 -2.125 0.000) 3.006 4.823 ( 9.255 9.255 0.000) 13.089 5.268 ( 11.345 11.345 0.000) 16.044 5.551 ( 1.741 1.741 0.000) 2.463 5.683 ( 4.555 4.555 0.000) 6.442 5.938 ( 2.975 2.975 0.000) 4.208 6.503 ( -2.498 -2.498 0.000) 3.532 10.318 ( -4.983 -4.983 0.000) 7.048 10.990 ( -3.668 -3.668 0.000) 5.187 11.891 ( -22.483 -22.483 0.000) 31.796 12.194 ( -29.951 -29.951 0.000) 42.358 16.676 ( 11.169 11.169 0.000) 15.796 16.769 ( 10.618 10.618 0.000) 15.016 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 0.815 -9.166 0.000) 9.202 2.811 ( 3.362 -0.911 0.000) 3.483 3.223 ( 14.099 12.527 0.000) 18.860 3.377 ( -1.169 -1.068 0.000) 1.583 3.697 ( 0.232 3.123 0.000) 3.131 4.008 ( -7.440 2.223 0.000) 7.765 5.022 ( 10.886 11.419 0.000) 15.777 5.456 ( 4.459 8.616 0.000) 9.702 5.578 ( 3.380 4.593 0.000) 5.703 5.753 ( 2.440 4.461 0.000) 5.085 6.018 ( 5.384 0.699 0.000) 5.429 6.423 ( -5.606 -1.609 0.000) 5.832 10.348 ( 7.739 -14.826 0.000) 16.724 10.957 ( 0.670 -9.241 0.000) 9.265 11.459 ( -21.906 -20.921 0.000) 30.292 11.640 ( -26.103 -29.721 0.000) 39.556 16.852 ( 7.024 13.275 0.000) 15.019 16.920 ( 5.090 13.319 0.000) 14.259 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 3.837 -12.196 0.000) 12.785 2.787 ( -4.120 -11.332 0.000) 12.057 3.427 ( 3.966 7.156 0.000) 8.181 3.433 ( 5.630 9.845 0.000) 11.341 3.711 ( 3.076 4.488 0.000) 5.441 3.843 ( -8.855 4.786 0.000) 10.065 5.232 ( 10.285 11.589 0.000) 15.494 5.404 ( -6.872 10.428 0.000) 12.489 5.696 ( 5.792 4.096 0.000) 7.094 5.766 ( -1.330 4.107 0.000) 4.317 6.145 ( 7.415 -0.596 0.000) 7.439 6.293 ( -7.481 -1.083 0.000) 7.559 10.602 ( 17.875 -21.110 0.000) 27.662 11.014 ( -23.391 -22.896 0.000) 32.731 11.027 ( 6.814 -15.586 0.000) 17.011 11.235 ( -15.075 -22.665 0.000) 27.221 16.951 ( 3.143 14.478 0.000) 14.815 16.975 ( 0.714 14.571 0.000) 14.588 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -3.515 -3.515 0.000) 4.971 2.715 ( -7.158 -7.158 0.000) 10.122 3.454 ( 6.772 6.772 0.000) 9.577 3.462 ( 11.418 11.418 0.000) 16.147 3.735 ( 0.979 0.979 0.000) 1.385 3.992 ( -3.373 -3.373 0.000) 4.770 5.245 ( 11.359 11.359 0.000) 16.065 5.622 ( 6.692 6.692 0.000) 9.463 5.647 ( 3.037 3.037 0.000) 4.295 5.823 ( 2.444 2.444 0.000) 3.457 6.042 ( 2.373 2.373 0.000) 3.356 6.362 ( -4.649 -4.649 0.000) 6.575 10.195 ( -0.825 -0.825 0.000) 1.167 10.806 ( -5.859 -5.859 0.000) 8.286 11.078 ( -18.309 -18.309 0.000) 25.893 11.101 ( -24.590 -24.590 0.000) 34.775 17.062 ( 8.253 8.253 0.000) 11.671 17.115 ( 6.899 6.899 0.000) 9.757 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 1.527 -7.081 0.000) 7.244 2.585 ( -5.531 -8.846 0.000) 10.433 3.579 ( 5.223 7.651 0.000) 9.264 3.621 ( 2.736 9.041 0.000) 9.446 3.769 ( 4.469 1.498 0.000) 4.713 3.893 ( -6.467 0.457 0.000) 6.483 5.453 ( 9.610 10.966 0.000) 14.581 5.602 ( -5.146 9.688 0.000) 10.970 5.770 ( 5.570 2.846 0.000) 6.255 5.837 ( -1.234 2.765 0.000) 3.028 6.123 ( 5.785 -1.351 0.000) 5.940 6.249 ( -6.610 -3.393 0.000) 7.430 10.307 ( 11.876 -8.803 0.000) 14.783 10.634 ( -20.975 -15.287 0.000) 25.955 10.748 ( 0.296 -12.758 0.000) 12.762 10.832 ( -8.618 -18.733 0.000) 20.621 17.175 ( 3.434 8.604 0.000) 9.264 17.195 ( 1.451 8.131 0.000) 8.259 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -1.440 -1.440 0.000) 2.036 2.457 ( -4.077 -4.077 0.000) 5.765 3.705 ( 4.939 4.939 0.000) 6.985 3.765 ( 0.509 0.509 0.000) 0.720 3.776 ( 4.279 4.279 0.000) 6.051 3.866 ( -3.103 -3.103 0.000) 4.389 5.649 ( 8.666 8.666 0.000) 12.255 5.755 ( 1.868 1.868 0.000) 2.642 5.788 ( 1.976 1.976 0.000) 2.795 5.856 ( -1.312 -1.312 0.000) 1.855 6.115 ( 1.114 1.114 0.000) 1.575 6.171 ( -4.146 -4.146 0.000) 5.863 10.260 ( 3.546 3.546 0.000) 5.015 10.406 ( -9.734 -9.734 0.000) 13.766 10.554 ( -7.451 -7.451 0.000) 10.537 10.556 ( -6.088 -6.088 0.000) 8.610 17.288 ( 3.085 3.085 0.000) 4.364 17.296 ( 2.341 2.341 0.000) 3.311 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 0.000 21.812) 21.812 0.425 ( 0.000 0.000 21.812) 21.812 0.777 ( -0.000 0.000 40.367) 40.367 3.132 ( 0.000 0.000 -3.827) 3.827 3.132 ( 0.000 0.000 -3.827) 3.827 3.618 ( 0.000 0.000 1.762) 1.762 3.618 ( 0.000 0.000 1.762) 1.762 5.433 ( 0.000 0.000 -12.313) 12.313 5.580 ( 0.000 0.000 -0.458) 0.458 5.580 ( -0.000 -0.000 -0.458) 0.458 6.608 ( -0.000 0.000 -0.946) 0.946 6.861 ( -0.000 0.000 5.372) 5.372 10.897 ( 0.000 0.000 -0.132) 0.132 10.897 ( 0.000 0.000 -0.132) 0.132 11.353 ( 0.000 0.000 0.235) 0.235 14.967 ( 0.000 0.000 -0.213) 0.213 14.967 ( 0.000 0.000 -0.213) 0.213 16.666 ( -0.000 0.000 0.421) 0.421 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 13.074 0.000 18.130) 22.352 0.744 ( 25.351 0.000 12.403) 28.223 1.198 ( 37.076 0.000 21.185) 42.702 3.179 ( 4.731 0.000 -3.868) 6.111 3.486 ( 18.128 0.000 -26.255) 31.905 3.609 ( -0.846 0.000 1.835) 2.020 3.828 ( 18.544 0.000 -1.955) 18.647 5.206 ( -21.656 0.000 -2.572) 21.809 5.535 ( -3.401 0.000 -0.259) 3.411 5.549 ( -3.160 0.000 -0.455) 3.192 6.055 ( -21.675 0.000 36.870) 42.769 6.604 ( -1.241 0.000 -0.297) 1.276 10.970 ( 7.522 0.000 -0.135) 7.523 11.341 ( -1.081 0.000 0.204) 1.101 12.860 ( 88.329 0.000 -79.193) 118.632 14.921 ( -4.709 0.000 -0.213) 4.714 14.924 ( -3.910 0.000 -1.539) 4.202 16.189 ( -31.163 0.000 21.328) 37.763 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 20.931 0.000 7.118) 22.108 1.268 ( 27.224 0.000 7.074) 28.128 1.971 ( 39.458 0.000 9.773) 40.650 3.308 ( 8.224 0.000 -4.086) 9.183 3.586 ( -1.453 0.000 2.171) 2.612 3.729 ( 7.413 0.000 -25.718) 26.765 4.225 ( 22.242 0.000 1.248) 22.277 4.832 ( -15.033 0.000 1.463) 15.104 5.458 ( -6.200 0.000 -0.447) 6.216 5.462 ( -4.063 0.000 -0.763) 4.134 5.901 ( -1.375 0.000 19.665) 19.713 6.572 ( -2.100 0.000 -0.451) 2.148 11.185 ( 14.371 0.000 -0.142) 14.372 11.315 ( -1.359 0.000 0.254) 1.383 13.708 ( 6.958 0.000 -25.616) 26.544 14.784 ( -9.337 0.000 -0.213) 9.339 14.903 ( 4.748 0.000 -17.306) 17.945 15.763 ( -12.747 0.000 14.693) 19.452 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 25.433 0.000 -0.457) 25.437 1.781 ( 25.149 0.000 4.641) 25.574 2.667 ( 30.827 0.000 4.702) 31.184 3.458 ( 3.898 0.000 -3.842) 5.473 3.584 ( 4.293 0.000 2.180) 4.815 3.807 ( 1.697 0.000 -20.763) 20.832 4.580 ( -7.161 0.000 -5.056) 8.766 4.697 ( 20.747 0.000 6.598) 21.771 5.309 ( -8.995 0.000 -0.443) 9.006 5.393 ( -2.255 0.000 0.268) 2.271 5.911 ( 1.817 0.000 13.105) 13.230 6.522 ( -3.097 0.000 -0.520) 3.140 11.298 ( -0.112 0.000 0.238) 0.263 11.521 ( 19.929 0.000 -0.151) 19.929 13.476 ( -23.131 0.000 1.880) 23.207 14.559 ( -13.779 0.000 -0.212) 13.781 15.063 ( 8.683 0.000 -21.678) 23.353 15.618 ( -4.034 0.000 6.937) 8.024 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 26.454 0.000 -4.256) 26.794 2.238 ( 21.757 0.000 3.117) 21.979 3.138 ( 17.235 0.000 1.027) 17.266 3.428 ( -4.325 0.000 -0.299) 4.335 3.776 ( 12.556 0.000 -0.957) 12.592 3.818 ( -0.471 0.000 -16.316) 16.323 4.403 ( -9.224 0.000 -4.267) 10.163 5.110 ( -11.402 0.000 -0.454) 11.411 5.118 ( 19.306 0.000 3.531) 19.626 5.406 ( 4.227 0.000 3.309) 5.368 5.965 ( 3.657 0.000 9.319) 10.011 6.451 ( -4.194 0.000 -0.399) 4.213 11.324 ( 3.090 0.000 0.139) 3.093 11.949 ( 23.740 0.000 -0.162) 23.741 12.966 ( -27.509 0.000 4.030) 27.803 14.250 ( -17.884 0.000 -0.208) 17.885 15.196 ( 5.075 0.000 -13.816) 14.719 15.559 ( -2.737 0.000 2.975) 4.042 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 25.033 0.000 -5.932) 25.726 2.623 ( 17.719 0.000 2.012) 17.833 3.318 ( -6.941 0.000 0.365) 6.950 3.334 ( 2.306 0.000 -2.932) 3.730 3.802 ( 0.110 0.000 -11.661) 11.661 4.037 ( 14.029 0.000 -1.089) 14.071 4.220 ( -9.621 0.000 -5.195) 10.934 4.869 ( -13.247 0.000 -0.502) 13.257 5.422 ( 12.163 0.000 2.307) 12.380 5.541 ( 7.918 0.000 6.529) 10.262 6.052 ( 5.204 0.000 6.437) 8.277 6.361 ( -4.967 0.000 0.225) 4.972 11.431 ( 8.191 0.000 0.070) 8.192 12.433 ( 25.618 0.000 -0.172) 25.619 12.445 ( -25.441 0.000 2.469) 25.561 13.867 ( -21.435 0.000 -0.201) 21.436 15.276 ( 3.535 0.000 -7.597) 8.379 15.498 ( -3.580 0.000 0.530) 3.619 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 21.186 0.000 -6.468) 22.151 2.928 ( 13.591 0.000 1.231) 13.647 3.155 ( -9.919 0.000 0.731) 9.946 3.216 ( -13.327 0.000 -6.117) 14.664 3.872 ( 6.780 0.000 -7.542) 10.142 4.034 ( -9.287 0.000 -6.258) 11.199 4.316 ( 14.590 0.000 -0.840) 14.614 4.599 ( -14.348 0.000 -0.622) 14.361 5.601 ( 6.048 0.000 3.994) 7.248 5.645 ( 1.769 0.000 6.100) 6.351 6.158 ( 5.472 0.000 3.850) 6.691 6.261 ( -5.164 0.000 1.638) 5.417 11.650 ( 14.457 0.000 0.286) 14.460 11.993 ( -20.639 0.000 1.051) 20.665 12.935 ( 25.657 0.000 -0.182) 25.657 13.421 ( -24.142 0.000 -0.192) 24.143 15.345 ( 3.732 0.000 -3.819) 5.340 15.422 ( -4.077 0.000 -1.436) 4.322 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 10.310 10.310 14.793) 20.770 0.882 ( 17.200 17.200 9.117) 25.977 1.545 ( 29.320 29.320 14.871) 44.051 3.095 ( -1.890 -1.890 -2.635) 3.753 3.610 ( 8.060 8.060 -14.686) 18.591 3.783 ( 8.264 8.264 1.222) 11.751 3.926 ( 12.894 12.894 -13.363) 22.608 5.012 ( -15.515 -15.515 0.937) 21.961 5.474 ( -3.448 -3.448 -1.914) 5.238 5.607 ( 1.357 1.357 -0.806) 2.082 5.935 ( -7.072 -7.072 29.827) 31.460 6.595 ( -0.872 -0.872 -0.483) 1.324 10.841 ( -2.570 -2.570 0.242) 3.642 11.333 ( -1.239 -1.239 0.198) 1.764 13.501 ( 36.784 36.784 -56.695) 76.944 14.782 ( -9.554 -9.554 -0.281) 13.514 14.987 ( 3.200 3.200 -6.557) 7.967 16.011 ( -12.950 -12.950 18.429) 25.982 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 19.596 8.328 5.156) 21.907 1.324 ( 25.585 7.440 5.510) 27.208 2.177 ( 33.332 18.704 8.729) 39.205 3.136 ( 5.186 -11.094 -2.565) 12.512 3.672 ( -0.829 11.038 -4.477) 11.940 3.967 ( 8.719 14.204 -14.685) 22.214 4.244 ( 19.755 2.556 -1.641) 19.987 4.721 ( -13.368 -9.949 0.103) 16.664 5.397 ( -4.353 -2.788 -2.363) 5.684 5.574 ( -4.452 6.796 0.695) 8.154 5.867 ( -0.246 -3.324 18.888) 19.180 6.571 ( -1.701 -0.166 -0.713) 1.852 10.938 ( 11.137 -17.437 0.175) 20.691 11.299 ( -1.904 -2.002 0.197) 2.770 13.779 ( -7.276 1.006 -9.814) 12.258 14.574 ( -11.576 -16.059 -0.872) 19.815 15.119 ( 10.517 17.219 -21.928) 29.798 15.827 ( -5.397 5.607 9.744) 12.470 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 24.604 6.334 -1.230) 25.436 1.824 ( 25.044 4.856 3.650) 25.770 2.778 ( 27.037 10.574 4.364) 29.357 3.270 ( 8.201 -15.953 -3.255) 18.231 3.626 ( -3.496 11.412 -1.560) 12.037 4.076 ( 3.340 16.403 -15.300) 22.678 4.484 ( -9.924 -9.042 -3.153) 13.791 4.687 ( 22.866 -0.667 4.944) 23.403 5.310 ( -4.826 -0.192 -1.960) 5.213 5.469 ( -5.050 7.051 1.923) 8.884 5.894 ( 2.459 -1.803 12.171) 12.547 6.527 ( -2.813 0.514 -0.918) 3.003 11.234 ( 18.381 -23.334 0.023) 29.704 11.271 ( -0.551 -3.763 0.104) 3.804 13.422 ( -25.027 -6.502 4.337) 26.219 14.314 ( -15.408 -21.072 -0.292) 26.106 15.324 ( 9.116 22.100 -20.239) 31.323 15.773 ( -1.083 13.267 4.879) 14.177 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 25.706 4.752 -4.447) 26.517 2.283 ( 21.912 4.569 2.442) 22.516 3.189 ( 14.974 4.484 0.762) 15.649 3.434 ( 7.153 -17.226 -5.166) 19.354 3.544 ( -4.424 10.969 0.126) 11.828 4.130 ( 2.761 13.521 -11.011) 17.654 4.296 ( -8.995 -8.071 -2.265) 12.295 5.112 ( 18.995 -0.626 4.717) 19.582 5.182 ( -8.218 5.807 -2.000) 10.259 5.440 ( 2.907 3.734 3.019) 5.613 5.956 ( 3.931 -0.896 8.555) 9.457 6.460 ( -4.111 0.877 -0.841) 4.286 11.285 ( 2.556 -4.103 0.091) 4.835 11.641 ( 22.842 -27.247 -0.196) 35.555 12.899 ( -27.531 -7.082 4.318) 28.753 13.974 ( -19.474 -24.565 -0.114) 31.348 15.461 ( 5.239 23.331 -12.833) 27.138 15.758 ( -0.906 17.124 2.213) 17.290 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 24.013 3.071 -5.879) 24.912 2.670 ( 17.765 4.666 1.427) 18.423 3.361 ( 0.299 3.678 -3.634) 5.179 3.415 ( -4.800 6.025 -0.042) 7.703 3.557 ( 4.018 -14.127 -4.324) 15.311 4.077 ( -9.476 -11.206 -4.236) 15.275 4.271 ( 8.075 14.093 -4.382) 16.823 4.976 ( -11.681 8.974 -1.128) 14.773 5.428 ( 12.514 0.402 2.745) 12.818 5.553 ( 7.047 1.482 5.438) 9.024 6.047 ( 5.354 -0.511 5.833) 7.934 6.369 ( -5.087 0.847 -0.187) 5.161 11.383 ( 7.799 -4.985 0.040) 9.256 12.109 ( 24.756 -28.952 -0.324) 38.095 12.381 ( -24.931 -6.761 2.589) 25.961 13.562 ( -22.687 -27.351 -0.133) 35.536 15.543 ( 3.571 23.780 -7.247) 25.115 15.728 ( -2.207 19.957 0.225) 20.080 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 18.390 0.588 -6.317) 19.454 2.965 ( 11.374 3.429 -0.283) 11.883 3.229 ( -8.618 5.582 -2.838) 10.653 3.281 ( -10.452 6.928 -1.417) 12.620 3.691 ( 8.932 -13.778 -3.826) 16.860 3.880 ( -10.199 -12.631 -3.922) 16.701 4.482 ( 12.541 12.730 -2.703) 18.073 4.734 ( -12.976 11.052 -1.796) 17.139 5.607 ( 5.852 0.535 3.928) 7.069 5.648 ( 1.711 0.489 5.578) 5.855 6.157 ( 5.744 -0.120 3.346) 6.649 6.266 ( -5.451 0.450 1.223) 5.605 11.596 ( 14.161 -5.624 0.268) 15.239 11.933 ( -20.335 -6.183 1.007) 21.279 12.606 ( 25.551 -29.726 -0.161) 39.199 13.098 ( -24.772 -29.188 -0.162) 38.283 15.610 ( 3.368 23.427 -3.790) 23.970 15.674 ( -3.181 22.124 -1.568) 22.406 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 16.807 16.807 0.841) 23.784 1.580 ( 18.111 18.111 3.285) 25.822 2.606 ( 23.608 23.608 6.117) 33.943 2.996 ( -2.996 -2.996 -0.506) 4.267 3.878 ( 5.912 5.912 -8.025) 11.589 4.219 ( 13.415 13.415 0.720) 18.986 4.350 ( 8.871 8.871 -8.848) 15.352 4.497 ( -12.244 -12.244 -1.481) 17.378 5.344 ( -2.438 -2.438 -3.288) 4.764 5.683 ( 2.488 2.488 -1.582) 3.858 5.796 ( -2.122 -2.122 18.418) 18.660 6.563 ( -0.706 -0.706 -1.312) 1.648 10.716 ( -3.820 -3.820 0.703) 5.448 11.247 ( -3.050 -3.050 0.225) 4.320 13.625 ( -16.325 -16.325 4.193) 23.465 14.224 ( -19.029 -19.029 -0.349) 26.913 15.481 ( 17.847 17.847 -22.059) 33.521 15.945 ( 5.970 5.970 3.899) 9.299 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 22.039 13.499 -2.619) 25.977 1.984 ( 22.296 11.743 1.983) 25.277 2.990 ( 5.237 -4.460 1.001) 6.951 3.055 ( 17.794 9.038 1.345) 20.003 3.892 ( -2.714 13.180 -3.805) 13.984 4.251 ( -11.512 -10.384 -3.750) 15.950 4.383 ( 2.991 12.119 -6.468) 14.059 4.680 ( 22.060 0.149 3.274) 22.303 5.312 ( -0.747 0.887 -3.767) 3.941 5.625 ( -5.355 8.162 3.980) 10.543 5.842 ( 4.406 -3.395 9.087) 10.654 6.538 ( -2.047 0.394 -1.857) 2.792 10.779 ( 9.222 -19.375 0.419) 21.461 11.197 ( -1.588 -4.260 0.276) 4.555 13.204 ( -25.325 -15.835 5.897) 30.445 13.840 ( -20.636 -26.273 -0.199) 33.409 15.773 ( 11.986 21.785 -15.847) 29.486 16.048 ( 4.554 13.863 1.592) 14.679 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 23.330 10.289 -4.502) 25.893 2.415 ( 21.304 8.908 1.079) 23.116 3.083 ( 5.625 -13.731 -0.192) 14.840 3.351 ( 10.135 6.752 -2.805) 12.497 3.805 ( -6.112 13.868 0.688) 15.171 4.037 ( -10.166 -11.931 -1.919) 15.792 4.431 ( 3.001 12.394 -5.832) 14.023 5.094 ( 18.902 -0.825 4.973) 19.563 5.295 ( -2.069 5.679 -3.740) 7.107 5.553 ( -0.514 7.331 3.580) 8.174 5.931 ( 4.807 -1.552 6.131) 7.944 6.480 ( -3.845 1.079 -1.907) 4.425 11.022 ( 13.548 -27.642 -0.197) 30.785 11.218 ( 5.554 -7.828 0.407) 9.606 12.688 ( -26.800 -14.448 4.137) 30.726 13.413 ( -23.347 -31.369 -0.067) 39.104 15.954 ( 6.898 24.739 -10.481) 27.739 16.120 ( 2.727 18.656 0.687) 18.867 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 21.275 6.946 -5.330) 23.007 2.795 ( 17.356 7.858 0.040) 19.052 3.197 ( 5.471 -16.024 -1.854) 17.033 3.441 ( 0.228 3.303 -5.759) 6.643 3.654 ( -9.057 9.617 2.886) 13.523 3.850 ( -9.513 -8.453 0.515) 12.736 4.538 ( 8.230 13.060 -4.234) 16.007 5.158 ( -8.341 8.956 -0.763) 12.263 5.436 ( 12.814 0.722 2.422) 13.061 5.609 ( 4.606 4.179 3.810) 7.293 6.034 ( 5.793 -0.788 4.092) 7.136 6.390 ( -5.350 1.140 -1.212) 5.603 11.216 ( 8.502 -14.539 -0.147) 16.844 11.494 ( 20.598 -28.444 0.063) 35.119 12.186 ( -24.349 -13.259 2.317) 27.822 12.936 ( -25.419 -34.835 -0.080) 43.123 16.056 ( 3.921 26.367 -6.555) 27.451 16.153 ( 0.723 22.032 -0.424) 22.048 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 15.210 3.009 -5.870) 16.579 3.047 ( 4.880 4.150 -3.430) 7.267 3.264 ( 3.087 -5.892 -2.564) 7.129 3.407 ( -6.529 0.371 -3.099) 7.237 3.521 ( 1.090 2.791 3.333) 4.482 3.659 ( -9.697 -5.614 1.089) 11.258 4.736 ( 11.483 12.953 -3.031) 17.573 4.962 ( -11.245 11.740 -2.113) 16.393 5.621 ( 6.053 0.974 3.643) 7.131 5.671 ( 0.790 1.964 4.333) 4.822 6.154 ( 6.407 -0.176 2.016) 6.719 6.277 ( -6.133 0.617 0.169) 6.166 11.427 ( 13.721 -12.032 0.224) 18.250 11.753 ( -19.346 -12.383 0.868) 22.986 11.942 ( 24.184 -35.092 0.003) 42.618 12.434 ( -25.870 -36.442 -0.114) 44.691 16.116 ( 2.371 26.267 -3.826) 26.650 16.150 ( -1.039 24.667 -1.903) 24.762 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 18.350 18.350 -3.584) 26.196 2.271 ( 17.125 17.125 0.762) 24.230 2.873 ( -3.186 -3.186 1.983) 4.923 3.311 ( 11.573 11.573 -1.893) 16.476 4.018 ( -11.619 -11.619 0.681) 16.446 4.057 ( 3.240 3.240 -4.144) 6.178 4.605 ( 4.549 4.549 0.327) 6.442 4.769 ( 14.136 14.136 0.575) 20.000 5.351 ( 2.946 2.946 -4.707) 6.286 5.745 ( -0.307 -0.307 12.835) 12.843 5.793 ( 3.072 3.072 -2.282) 4.907 6.534 ( -0.987 -0.987 -2.741) 3.076 10.536 ( -5.462 -5.462 0.486) 7.739 11.120 ( -3.215 -3.215 0.306) 4.558 12.820 ( -22.920 -22.920 5.074) 32.809 13.321 ( -26.885 -26.885 -0.249) 38.021 16.135 ( 15.237 15.237 -10.183) 23.833 16.289 ( 10.582 10.582 -1.067) 15.003 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 19.409 14.069 -3.935) 24.292 2.622 ( 18.092 11.716 -0.323) 21.557 2.865 ( 2.178 -7.606 2.912) 8.430 3.449 ( 1.926 1.177 -8.506) 8.800 3.819 ( -8.303 -7.120 6.396) 12.671 4.048 ( -3.688 8.238 -0.694) 9.052 4.655 ( 3.754 10.351 -0.986) 11.054 5.114 ( 17.612 4.079 2.458) 18.245 5.406 ( 1.833 5.662 -3.783) 7.052 5.695 ( -1.696 6.526 5.806) 8.898 5.902 ( 5.814 -1.155 1.690) 6.164 6.493 ( -3.302 -0.047 -2.970) 4.442 10.550 ( 6.285 -18.722 0.123) 19.749 11.089 ( 0.542 -6.017 0.264) 6.047 12.345 ( -25.074 -20.460 3.390) 32.539 12.793 ( -27.368 -31.656 -0.129) 41.846 16.373 ( 9.466 17.891 -6.291) 21.196 16.457 ( 6.728 15.632 -2.275) 17.170 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( 16.220 8.389 -3.736) 18.639 2.886 ( 6.266 -8.925 -0.011) 10.905 3.004 ( 13.676 6.830 1.085) 15.325 3.406 ( -4.738 -6.948 -8.425) 11.904 3.693 ( -5.142 1.454 5.760) 7.857 3.927 ( -8.419 8.599 2.657) 12.324 4.782 ( 9.017 12.193 -2.256) 15.332 5.315 ( -1.930 7.342 0.706) 7.624 5.475 ( 9.750 3.652 0.135) 10.413 5.704 ( 1.954 5.272 3.614) 6.684 6.018 ( 6.303 -0.813 1.526) 6.536 6.406 ( -5.481 0.340 -2.311) 5.958 10.756 ( 14.212 -26.091 -0.108) 29.711 11.157 ( 6.730 -11.256 0.152) 13.116 11.871 ( -23.149 -18.802 1.950) 29.887 12.259 ( -27.251 -33.863 -0.114) 43.467 16.513 ( 5.180 19.903 -4.377) 21.026 16.555 ( 3.421 18.905 -2.532) 19.378 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 6.979 -2.400 -3.045) 7.984 2.969 ( 2.499 -11.633 -0.975) 11.938 3.240 ( 8.245 6.767 -1.331) 10.749 3.325 ( -2.899 -2.746 -3.703) 5.446 3.631 ( 0.420 6.397 3.491) 7.300 3.744 ( -9.394 8.133 3.207) 12.833 4.982 ( 10.883 12.378 -2.261) 16.636 5.184 ( -9.306 11.098 -1.557) 14.566 5.652 ( 6.645 2.355 2.724) 7.558 5.724 ( -0.881 3.327 3.407) 4.843 6.149 ( 7.065 -0.416 0.361) 7.087 6.286 ( -6.775 0.104 -1.036) 6.854 11.079 ( 18.287 -24.579 0.145) 30.636 11.366 ( 14.972 -21.276 -0.067) 26.016 11.452 ( -19.735 -19.210 0.966) 27.557 11.754 ( -23.791 -31.721 -0.137) 39.651 16.581 ( 1.987 20.901 -3.394) 21.267 16.594 ( 0.675 20.573 -2.788) 20.772 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 13.354 13.354 -2.640) 19.069 2.713 ( -2.005 -2.005 3.141) 4.232 2.935 ( 13.771 13.771 0.612) 19.485 3.379 ( -6.174 -6.174 -9.364) 12.803 3.758 ( -0.738 -0.738 6.985) 7.063 4.121 ( -0.853 -0.853 1.378) 1.831 4.832 ( 8.536 8.536 0.578) 12.086 5.275 ( 11.433 11.433 0.769) 16.187 5.504 ( 3.946 3.946 -2.258) 6.020 5.781 ( 1.977 1.977 7.508) 8.011 5.913 ( 2.972 2.972 -2.572) 4.927 6.470 ( -2.480 -2.480 -3.389) 4.877 10.318 ( -5.056 -5.056 0.054) 7.150 10.991 ( -3.729 -3.729 0.152) 5.276 11.915 ( -22.979 -22.979 2.410) 32.586 12.193 ( -29.945 -29.945 -0.124) 42.349 16.655 ( 11.522 11.522 -2.917) 16.554 16.715 ( 10.702 10.702 -4.589) 15.815 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 0.858 -7.672 4.561) 8.967 2.810 ( 4.582 1.096 -0.368) 4.726 3.213 ( 13.471 11.977 -1.105) 18.059 3.308 ( 0.673 -0.109 -6.210) 6.248 3.740 ( -1.271 2.209 3.909) 4.667 4.034 ( -7.280 1.988 2.607) 7.984 5.014 ( 10.274 11.674 -0.864) 15.575 5.464 ( 3.346 8.423 0.866) 9.104 5.568 ( 5.658 5.110 -0.399) 7.634 5.801 ( 0.681 4.337 4.028) 5.958 6.005 ( 5.939 -0.370 -1.142) 6.059 6.395 ( -5.170 -1.726 -2.914) 6.181 10.347 ( 7.729 -14.830 -0.046) 16.723 10.958 ( 0.634 -9.277 0.048) 9.299 11.474 ( -22.365 -21.179 1.504) 30.838 11.639 ( -26.078 -29.708 -0.135) 39.530 16.832 ( 6.767 13.247 -2.360) 15.062 16.873 ( 5.568 13.352 -4.505) 15.151 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 3.132 -10.244 3.886) 11.395 2.807 ( -3.078 -9.181 2.017) 9.891 3.386 ( 5.166 7.539 -3.853) 9.918 3.410 ( 4.802 9.507 -2.657) 10.977 3.738 ( 2.771 4.185 2.807) 5.751 3.868 ( -8.950 4.133 2.525) 10.177 5.219 ( 10.308 11.946 -1.364) 15.838 5.396 ( -7.349 10.752 -0.839) 13.051 5.713 ( 6.507 3.787 1.839) 7.750 5.795 ( -1.906 3.777 2.770) 5.057 6.135 ( 7.205 -1.154 -1.024) 7.369 6.275 ( -6.933 -1.361 -1.874) 7.309 10.603 ( 17.999 -21.155 0.060) 27.776 11.018 ( -19.090 -21.891 0.305) 29.047 11.030 ( 2.161 -16.834 0.251) 16.974 11.236 ( -15.022 -22.491 0.097) 27.046 16.923 ( 2.693 14.361 -2.883) 14.893 16.938 ( 1.226 14.496 -3.713) 15.014 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -2.885 -2.885 6.689) 7.835 2.746 ( -5.734 -5.734 3.126) 8.690 3.405 ( 7.871 7.871 -4.718) 12.090 3.442 ( 10.945 10.945 -2.100) 15.621 3.765 ( 0.481 0.481 2.731) 2.815 4.011 ( -3.893 -3.893 1.957) 5.842 5.238 ( 11.242 11.242 -0.793) 15.919 5.633 ( 6.775 6.775 1.181) 9.653 5.643 ( 3.325 3.325 -0.167) 4.706 5.861 ( 1.567 1.567 3.572) 4.204 6.020 ( 2.505 2.505 -2.333) 4.242 6.335 ( -4.395 -4.395 -2.756) 6.799 10.194 ( -0.835 -0.835 -0.073) 1.183 10.806 ( -5.843 -5.843 0.026) 8.263 11.090 ( -18.484 -18.484 1.142) 26.166 11.099 ( -24.662 -24.662 -0.263) 34.879 17.037 ( 7.960 7.960 -2.530) 11.538 17.071 ( 7.171 7.171 -4.353) 11.036 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 1.239 -5.870 7.027) 9.239 2.640 ( -4.508 -7.320 5.671) 10.299 3.549 ( 6.004 8.322 -3.165) 10.738 3.595 ( 2.904 9.053 -2.839) 9.922 3.788 ( 3.517 0.964 1.909) 4.116 3.903 ( -6.652 -0.370 1.199) 6.769 5.445 ( 9.734 11.137 -0.828) 14.815 5.599 ( -5.535 9.873 -0.300) 11.323 5.783 ( 5.970 2.652 1.329) 6.667 5.859 ( -1.856 2.404 2.176) 3.736 6.106 ( 5.898 -1.513 -1.773) 6.341 6.229 ( -6.264 -3.349 -2.091) 7.405 10.306 ( 11.896 -8.886 -0.068) 14.849 10.634 ( -21.005 -15.578 -0.021) 26.151 10.749 ( 0.387 -12.682 0.147) 12.689 10.836 ( -8.794 -18.535 0.432) 20.520 17.144 ( 3.084 8.438 -3.130) 9.514 17.157 ( 1.789 8.164 -3.789) 9.176 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -1.187 -1.187 8.493) 8.657 2.535 ( -3.319 -3.319 7.977) 9.255 3.689 ( 5.688 5.688 -2.073) 8.306 3.742 ( 4.069 4.069 -3.560) 6.767 3.784 ( 0.329 0.329 1.748) 1.809 3.861 ( -3.746 -3.746 -0.103) 5.298 5.643 ( 8.838 8.838 -0.528) 12.510 5.750 ( 1.735 1.735 -0.501) 2.504 5.800 ( 1.971 1.971 1.281) 3.068 5.870 ( -1.737 -1.737 1.426) 2.841 6.098 ( 1.237 1.237 -1.698) 2.438 6.153 ( -3.955 -3.955 -1.798) 5.876 10.257 ( 3.391 3.391 -0.296) 4.805 10.400 ( -9.789 -9.789 -0.567) 13.855 10.560 ( -5.893 -5.893 0.407) 8.344 10.562 ( -7.476 -7.476 0.800) 10.603 17.254 ( 2.940 2.940 -3.432) 5.392 17.259 ( 2.438 2.438 -3.669) 5.034 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.000 -0.000 17.920) 17.920 0.804 ( -0.000 -0.000 17.920) 17.920 1.497 ( -0.000 0.000 35.420) 35.420 3.041 ( 0.000 0.000 -5.402) 5.402 3.041 ( 0.000 0.000 -5.402) 5.402 3.655 ( 0.000 -0.000 1.977) 1.977 3.655 ( 0.000 0.000 1.977) 1.977 5.135 ( -0.000 -0.000 -18.162) 18.162 5.569 ( 0.000 0.000 -0.652) 0.652 5.569 ( 0.000 0.000 -0.652) 0.652 6.590 ( -0.000 -0.000 -0.840) 0.840 6.970 ( 0.000 0.000 5.571) 5.571 10.894 ( 0.000 0.000 -0.187) 0.187 10.894 ( -0.000 -0.000 -0.187) 0.187 11.358 ( 0.000 0.000 0.333) 0.333 14.962 ( 0.000 0.000 -0.301) 0.301 14.962 ( -0.000 0.000 -0.301) 0.301 16.676 ( -0.000 -0.000 0.594) 0.594 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 11.607 0.000 19.861) 23.004 1.008 ( 18.566 0.000 14.222) 23.387 1.638 ( 17.575 0.000 23.130) 29.049 3.088 ( 4.728 0.000 -5.364) 7.150 3.152 ( 9.189 0.000 -11.194) 14.483 3.648 ( -0.754 0.000 1.991) 2.129 3.840 ( 17.365 0.000 1.784) 17.456 5.011 ( -11.610 0.000 -14.525) 18.595 5.525 ( -3.902 0.000 -0.690) 3.963 5.538 ( -3.151 0.000 -0.646) 3.217 6.535 ( -14.142 0.000 10.664) 17.712 6.622 ( -10.762 0.000 6.419) 12.532 10.967 ( 7.516 0.000 -0.191) 7.518 11.346 ( -0.932 0.000 0.287) 0.976 11.931 ( 77.318 0.000 -27.470) 82.053 14.907 ( -6.225 0.000 -0.659) 6.260 14.916 ( -4.709 0.000 -0.301) 4.719 16.397 ( -24.093 0.000 5.298) 24.669 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 10.193 0.000 16.737) 19.597 1.434 ( 23.663 0.000 9.724) 25.584 2.154 ( 31.268 0.000 7.321) 32.113 3.217 ( 8.207 0.000 -5.193) 9.712 3.320 ( 7.150 0.000 -16.466) 17.951 3.627 ( -1.193 0.000 2.024) 2.350 4.251 ( 22.551 0.000 2.001) 22.639 4.766 ( -11.043 0.000 -7.081) 13.118 5.443 ( -4.005 0.000 -1.251) 4.196 5.447 ( -6.191 0.000 -0.635) 6.223 6.262 ( -8.574 0.000 16.350) 18.462 6.562 ( -2.198 0.000 -0.602) 2.279 11.182 ( 14.360 0.000 -0.200) 14.362 11.322 ( -1.332 0.000 0.377) 1.384 13.196 ( 45.919 0.000 -24.432) 52.015 14.706 ( -12.925 0.000 -5.779) 14.158 14.779 ( -9.337 0.000 -0.302) 9.341 15.948 ( -18.242 0.000 6.232) 19.277 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 17.569 0.000 5.521) 18.416 1.893 ( 22.959 0.000 6.765) 23.935 2.732 ( 26.121 0.000 0.288) 26.123 3.380 ( 7.043 0.000 -4.245) 8.223 3.426 ( 4.049 0.000 -17.228) 17.698 3.619 ( 1.599 0.000 1.517) 2.204 4.460 ( -5.775 0.000 -6.520) 8.709 4.817 ( 19.693 0.000 5.828) 20.537 5.299 ( -8.997 0.000 -0.628) 9.018 5.396 ( 0.106 0.000 -0.339) 0.356 6.164 ( -2.386 0.000 12.277) 12.507 6.510 ( -3.091 0.000 -0.613) 3.151 11.304 ( -0.193 0.000 0.344) 0.395 11.518 ( 19.916 0.000 -0.214) 19.917 13.535 ( -11.418 0.000 4.543) 12.289 14.554 ( -13.776 0.000 -0.300) 13.779 14.632 ( 9.527 0.000 -22.891) 24.795 15.711 ( -7.583 0.000 3.393) 8.307 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 22.427 0.000 -2.619) 22.580 2.315 ( 20.153 0.000 4.618) 20.676 3.119 ( 12.978 0.000 -4.553) 13.753 3.419 ( -2.574 0.000 -0.716) 2.672 3.492 ( 3.077 0.000 -15.381) 15.686 3.753 ( 11.446 0.000 -1.312) 11.521 4.296 ( -9.671 0.000 -6.316) 11.551 5.099 ( -11.433 0.000 -0.645) 11.452 5.207 ( 17.803 0.000 5.930) 18.765 5.479 ( 8.641 0.000 3.442) 9.301 6.150 ( 0.609 0.000 9.156) 9.176 6.442 ( -3.856 0.000 -0.435) 3.880 11.327 ( 2.946 0.000 0.200) 2.953 11.946 ( 23.727 0.000 -0.229) 23.728 13.073 ( -29.309 0.000 7.102) 30.157 14.245 ( -17.877 0.000 -0.295) 17.880 14.892 ( 13.075 0.000 -17.448) 21.804 15.598 ( -4.949 0.000 1.370) 5.135 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 23.449 0.000 -6.516) 24.338 2.672 ( 16.528 0.000 2.969) 16.793 3.226 ( -1.991 0.000 -8.876) 9.097 3.327 ( -6.423 0.000 0.483) 6.441 3.567 ( 5.243 0.000 -11.164) 12.334 4.010 ( 14.267 0.000 -1.635) 14.360 4.092 ( -11.094 0.000 -7.694) 13.501 4.857 ( -13.346 0.000 -0.718) 13.365 5.502 ( 13.100 0.000 5.977) 14.400 5.678 ( 9.377 0.000 6.941) 11.666 6.181 ( 2.437 0.000 6.385) 6.834 6.364 ( -3.989 0.000 0.142) 3.992 11.433 ( 8.227 0.000 0.109) 8.228 12.429 ( 25.606 0.000 -0.243) 25.607 12.507 ( -27.719 0.000 3.901) 27.992 13.862 ( -21.425 0.000 -0.285) 21.426 15.104 ( 8.965 0.000 -9.914) 13.366 15.499 ( -5.452 0.000 -0.342) 5.463 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 20.637 0.000 -7.993) 22.131 2.957 ( 12.797 0.000 1.795) 12.923 3.066 ( -13.609 0.000 -9.039) 16.337 3.173 ( -9.418 0.000 1.048) 9.476 3.699 ( 8.119 0.000 -9.768) 12.702 3.879 ( -10.324 0.000 -9.319) 13.908 4.296 ( 14.927 0.000 -1.239) 14.979 4.584 ( -14.563 0.000 -0.900) 14.591 5.711 ( 7.817 0.000 7.184) 10.616 5.784 ( 0.867 0.000 7.915) 7.962 6.235 ( 2.901 0.000 3.663) 4.672 6.293 ( -3.230 0.000 1.436) 3.534 11.657 ( 15.035 0.000 0.441) 15.041 12.019 ( -22.051 0.000 1.607) 22.110 12.930 ( 25.645 0.000 -0.258) 25.646 13.417 ( -24.130 0.000 -0.272) 24.132 15.256 ( 7.021 0.000 -5.197) 8.735 15.384 ( -6.258 0.000 -2.322) 6.674 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 12.540 12.540 11.290) 21.023 1.089 ( 5.053 5.053 21.762) 22.905 1.846 ( 20.341 20.341 14.669) 32.291 3.031 ( -0.710 -0.710 -3.885) 4.012 3.308 ( 10.075 10.075 -13.066) 19.333 3.811 ( 7.904 7.904 1.556) 11.286 3.860 ( 9.104 9.104 0.975) 12.911 4.892 ( -10.830 -10.830 -11.034) 18.877 5.443 ( -4.529 -4.529 -1.314) 6.539 5.587 ( 0.958 0.958 -1.147) 1.775 6.402 ( -11.556 -11.556 18.051) 24.350 6.586 ( -1.555 -1.555 -0.271) 2.216 10.847 ( -2.204 -2.204 0.325) 3.134 11.338 ( -1.254 -1.254 0.295) 1.798 12.668 ( 54.703 54.703 -30.644) 83.210 14.775 ( -9.621 -9.621 -0.398) 13.612 14.926 ( -3.268 -3.268 -1.626) 4.899 16.217 ( -15.195 -15.195 6.088) 22.335 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 9.561 4.008 14.499) 17.824 1.455 ( 22.670 4.383 7.616) 24.314 2.334 ( 27.288 16.276 5.783) 32.296 3.073 ( 4.546 -7.522 -3.768) 9.563 3.479 ( 6.659 10.600 -12.566) 17.737 3.830 ( 0.431 17.819 -1.126) 17.860 4.248 ( 22.465 -0.196 1.524) 22.518 4.667 ( -10.146 -9.084 -5.178) 14.569 5.359 ( -4.041 -3.572 -1.900) 5.718 5.562 ( -3.473 5.867 -1.257) 6.933 6.214 ( -6.763 -4.605 15.720) 17.721 6.554 ( -1.972 -0.769 -0.995) 2.338 10.943 ( 10.877 -16.540 0.279) 19.798 11.304 ( -1.903 -2.001 0.305) 2.779 13.542 ( 26.883 24.242 -13.683) 38.699 14.548 ( -12.486 -13.686 -1.889) 18.622 14.808 ( -5.599 2.936 -10.608) 12.349 15.953 ( -9.721 1.011 4.457) 10.742 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 17.724 4.257 3.918) 18.644 1.911 ( 23.341 2.686 5.141) 24.051 2.832 ( 22.324 9.295 -0.458) 24.186 3.185 ( 6.462 -11.611 -5.196) 14.268 3.557 ( 1.520 10.950 -5.572) 12.380 3.857 ( 2.606 17.355 -6.254) 18.631 4.403 ( -7.479 -5.364 -4.580) 10.281 4.784 ( 22.013 -2.655 5.350) 22.809 5.288 ( -3.594 -0.803 -0.935) 3.799 5.476 ( -3.820 7.085 -0.612) 8.072 6.134 ( -1.824 -3.063 11.765) 12.294 6.506 ( -2.942 -0.440 -1.208) 3.210 11.233 ( 18.075 -23.789 -0.101) 29.877 11.275 ( -0.542 -2.807 0.368) 2.882 13.542 ( -21.155 -2.981 8.332) 22.931 14.306 ( -14.448 -20.256 -0.569) 24.887 14.897 ( 13.909 22.703 -23.839) 35.737 15.837 ( -3.327 11.036 2.377) 11.770 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 22.201 4.102 -3.329) 22.821 2.341 ( 20.524 2.901 3.384) 21.003 3.160 ( 10.759 3.897 -5.754) 12.808 3.304 ( 5.347 -12.720 -6.646) 15.315 3.548 ( -2.247 11.965 0.245) 12.177 3.944 ( 6.420 12.346 -7.340) 15.732 4.238 ( -8.744 -4.119 -3.603) 10.315 5.140 ( -1.549 3.191 -0.377) 3.567 5.225 ( 11.204 1.620 5.116) 12.423 5.496 ( 6.548 2.311 2.570) 7.404 6.128 ( 0.969 -2.162 8.637) 8.956 6.440 ( -3.768 -0.205 -1.124) 3.937 11.287 ( 2.438 -4.322 0.110) 4.964 11.638 ( 22.719 -26.871 -0.155) 35.189 13.009 ( -29.950 -7.131 6.940) 31.560 13.972 ( -19.486 -24.351 -0.057) 31.187 15.175 ( 12.652 24.996 -16.470) 32.498 15.786 ( -2.598 16.163 0.918) 16.396 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 22.635 3.071 -6.778) 23.827 2.701 ( 16.250 2.943 1.601) 16.592 3.236 ( -2.300 0.825 -9.387) 9.700 3.392 ( 1.067 -3.654 -2.667) 4.648 3.492 ( -0.405 4.796 -1.520) 5.047 3.985 ( -8.086 -6.392 -4.618) 11.295 4.184 ( 8.893 11.703 -4.579) 15.395 4.946 ( -12.228 8.043 -1.785) 14.744 5.512 ( 12.951 0.765 5.938) 14.268 5.671 ( 8.942 -0.386 6.142) 10.855 6.165 ( 2.660 -1.590 5.931) 6.692 6.363 ( -4.029 -0.140 -0.473) 4.059 11.384 ( 7.862 -5.080 0.059) 9.361 12.103 ( 24.646 -28.830 -0.218) 37.930 12.444 ( -27.105 -6.947 3.704) 28.225 13.559 ( -22.746 -27.228 -0.164) 35.480 15.378 ( 8.526 24.357 -9.537) 27.512 15.724 ( -3.890 19.483 -0.579) 19.876 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 18.396 0.760 -7.935) 20.049 2.933 ( 3.102 -0.672 -3.636) 4.827 3.148 ( -1.761 6.302 -3.952) 7.644 3.276 ( -9.216 8.086 0.111) 12.261 3.601 ( 8.304 -7.125 -5.149) 12.092 3.785 ( -10.467 -7.568 -5.556) 14.061 4.423 ( 13.669 10.943 -3.226) 17.805 4.692 ( -13.686 9.599 -2.399) 16.888 5.713 ( 7.302 0.161 6.862) 10.022 5.777 ( 1.168 -0.572 7.362) 7.476 6.224 ( 3.213 -1.085 3.224) 4.679 6.289 ( -3.515 -0.447 0.945) 3.667 11.602 ( 14.739 -5.669 0.412) 15.797 11.958 ( -21.667 -6.286 1.545) 22.613 12.602 ( 25.521 -29.644 -0.260) 39.117 13.094 ( -24.805 -29.117 -0.231) 38.251 15.521 ( 6.429 23.407 -5.181) 24.820 15.634 ( -5.241 21.848 -2.459) 22.602 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 10.674 10.674 7.837) 17.008 1.658 ( 15.983 15.983 4.455) 23.038 2.700 ( 19.536 19.536 1.871) 27.691 2.984 ( -1.523 -1.523 -0.646) 2.248 3.669 ( 7.893 7.893 -11.700) 16.171 4.236 ( 13.239 13.239 0.994) 18.749 4.257 ( 10.362 10.362 -0.970) 14.686 4.465 ( -10.140 -10.140 -1.738) 14.446 5.301 ( -2.220 -2.220 -1.931) 3.686 5.644 ( 1.975 1.975 -2.274) 3.601 6.110 ( -5.028 -5.028 13.969) 15.674 6.532 ( -1.507 -1.507 -1.847) 2.820 10.732 ( -3.724 -3.724 0.954) 5.352 11.253 ( -2.993 -2.993 0.351) 4.248 13.738 ( -7.779 -7.779 7.762) 13.463 14.215 ( -19.024 -19.024 -0.494) 26.908 15.015 ( 18.712 18.712 -25.766) 36.935 15.999 ( 3.477 3.477 2.147) 5.365 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 17.708 11.186 0.500) 20.952 2.030 ( 21.019 9.845 2.540) 23.349 3.002 ( 2.969 -6.652 0.375) 7.294 3.042 ( 14.457 10.685 -4.129) 18.445 3.779 ( 3.866 10.236 -6.486) 12.720 4.200 ( -7.773 9.850 -0.651) 12.565 4.310 ( -1.597 4.181 -2.187) 4.981 4.736 ( 24.473 -1.940 3.309) 24.772 5.280 ( 0.108 0.415 -0.688) 0.810 5.627 ( -3.197 7.545 -1.778) 8.385 6.051 ( -0.792 -5.173 10.664) 11.879 6.493 ( -2.520 -0.930 -2.649) 3.773 10.789 ( 8.588 -18.902 0.581) 20.769 11.204 ( -1.500 -4.202 0.433) 4.483 13.354 ( -27.166 -15.995 9.543) 32.938 13.837 ( -20.312 -26.495 -0.104) 33.385 15.407 ( 18.852 26.708 -21.573) 39.168 16.072 ( 3.587 12.005 1.022) 12.571 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 21.072 10.077 -4.404) 23.769 2.437 ( 20.050 7.063 1.055) 21.284 3.078 ( 4.408 -9.803 -0.490) 10.760 3.240 ( 6.043 3.228 -8.594) 10.991 3.817 ( -1.110 13.957 0.659) 14.016 4.029 ( -8.294 -3.653 1.470) 9.181 4.323 ( 2.730 13.868 -5.309) 15.098 5.177 ( 19.463 -0.307 3.659) 19.806 5.271 ( -2.362 3.959 0.593) 4.648 5.588 ( 1.461 6.821 0.681) 7.009 6.068 ( 2.078 -3.961 7.268) 8.534 6.434 ( -3.515 -0.459 -2.802) 4.519 11.018 ( 12.852 -26.881 -0.249) 29.796 11.228 ( 5.724 -8.182 0.615) 10.004 12.789 ( -29.446 -15.225 6.128) 33.711 13.412 ( -23.345 -31.446 0.023) 39.165 15.711 ( 12.466 27.485 -14.213) 33.359 16.126 ( 1.772 17.369 0.124) 17.459 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 20.419 7.764 -6.746) 22.863 2.785 ( 15.054 5.557 -1.123) 16.086 3.154 ( 2.836 -8.985 -2.939) 9.869 3.308 ( 2.032 -1.541 -7.141) 7.582 3.717 ( -7.663 12.205 3.425) 14.813 3.871 ( -8.881 -2.860 1.804) 9.503 4.443 ( 9.505 14.178 -5.362) 17.892 5.127 ( -9.862 9.876 -2.179) 14.126 5.516 ( 13.692 -0.526 5.567) 14.790 5.686 ( 6.594 2.538 4.060) 8.149 6.122 ( 3.371 -2.779 4.658) 6.386 6.359 ( -4.135 -0.323 -1.994) 4.602 11.212 ( 8.890 -14.925 -0.206) 17.373 11.497 ( 20.086 -27.841 0.190) 34.331 12.241 ( -26.328 -13.681 3.298) 29.853 12.934 ( -25.489 -34.832 -0.084) 43.162 15.904 ( 7.753 27.239 -8.844) 29.670 16.137 ( -0.650 21.253 -1.120) 21.293 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 14.901 4.234 -7.370) 17.155 2.950 ( -0.995 1.849 -6.150) 6.498 3.219 ( 6.085 -0.995 -2.407) 6.619 3.327 ( -1.842 -3.895 -4.493) 6.225 3.599 ( -1.812 7.547 4.263) 8.855 3.687 ( -8.885 0.427 1.889) 9.093 4.664 ( 12.463 13.217 -4.241) 18.655 4.908 ( -12.247 11.929 -3.289) 17.410 5.716 ( 6.760 0.105 6.034) 9.062 5.772 ( 1.119 0.493 5.857) 5.984 6.195 ( 4.068 -1.811 2.005) 4.884 6.277 ( -4.232 -0.790 -0.329) 4.318 11.433 ( 14.352 -12.096 0.342) 18.773 11.775 ( -20.066 -12.660 1.393) 23.767 11.941 ( 23.550 -34.786 -0.109) 42.008 12.431 ( -25.895 -36.424 -0.164) 44.691 16.026 ( 4.957 26.199 -5.282) 27.182 16.102 ( -2.886 24.194 -2.858) 24.533 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 16.752 16.752 -2.732) 23.848 2.286 ( 15.820 15.820 0.705) 22.385 2.924 ( -1.395 -1.395 3.241) 3.794 3.207 ( 5.442 5.442 -9.368) 12.124 3.936 ( 6.076 6.076 -3.316) 9.210 4.122 ( -6.513 -6.513 5.264) 10.609 4.602 ( 6.475 6.475 0.063) 9.157 4.783 ( 14.157 14.157 0.820) 20.037 5.317 ( 3.276 3.276 0.111) 4.635 5.737 ( 2.719 2.719 -3.357) 5.104 5.962 ( -2.550 -2.550 9.744) 10.390 6.467 ( -1.831 -1.831 -4.057) 4.813 10.547 ( -5.751 -5.751 0.655) 8.159 11.127 ( -3.224 -3.224 0.459) 4.582 12.946 ( -25.013 -25.013 7.674) 36.197 13.315 ( -26.783 -26.783 -0.352) 37.879 15.870 ( 20.207 20.207 -16.223) 32.861 16.283 ( 9.429 9.429 0.094) 13.336 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 18.741 14.533 -4.902) 24.217 2.612 ( 16.672 10.411 -0.726) 19.669 2.938 ( 2.577 -4.195 4.399) 6.603 3.255 ( 0.169 -1.792 -11.320) 11.462 3.952 ( -6.158 -2.974 7.330) 10.025 4.050 ( -0.122 8.988 0.813) 9.026 4.624 ( 1.518 14.766 -2.114) 14.994 5.165 ( 19.714 1.216 2.788) 19.947 5.378 ( 1.568 6.462 0.314) 6.657 5.733 ( -0.862 7.385 -0.918) 7.492 5.982 ( 3.450 -4.574 5.808) 8.159 6.420 ( -3.062 -1.128 -4.493) 5.553 10.553 ( 5.833 -18.644 0.174) 19.536 11.096 ( 0.437 -6.150 0.385) 6.177 12.427 ( -27.184 -21.617 4.903) 35.076 12.791 ( -27.257 -31.732 -0.147) 41.832 16.190 ( 12.933 21.143 -11.482) 27.315 16.433 ( 5.983 13.907 -0.745) 15.158 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( 16.560 10.624 -5.610) 20.459 2.875 ( 8.270 0.298 -1.042) 8.341 3.037 ( 8.517 1.073 2.173) 8.855 3.243 ( -0.726 -4.794 -8.227) 9.549 3.813 ( -6.969 1.166 6.864) 9.851 3.982 ( -7.100 9.011 2.919) 11.837 4.724 ( 8.573 14.424 -3.619) 17.165 5.315 ( -6.373 9.168 -0.696) 11.187 5.512 ( 14.037 0.989 3.333) 14.461 5.764 ( 3.290 4.943 2.535) 6.456 6.061 ( 4.491 -3.367 2.842) 6.292 6.348 ( -4.213 -0.827 -3.622) 5.617 10.753 ( 14.182 -25.900 -0.131) 29.529 11.160 ( 6.565 -11.432 0.226) 13.185 11.918 ( -24.660 -19.277 2.776) 31.423 12.256 ( -27.314 -33.945 -0.151) 43.569 16.386 ( 7.494 21.617 -7.969) 24.227 16.516 ( 2.539 17.287 -1.857) 17.570 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( 8.815 3.368 -4.333) 10.384 2.943 ( -0.088 -3.976 -1.532) 4.262 3.206 ( 5.896 3.399 -2.233) 7.163 3.242 ( 0.457 -2.618 -4.506) 5.232 3.724 ( -0.592 5.619 5.897) 8.167 3.815 ( -8.524 8.265 4.085) 12.556 4.926 ( 11.333 13.523 -3.475) 17.983 5.143 ( -10.506 12.042 -2.628) 16.196 5.724 ( 7.492 0.985 4.537) 8.814 5.801 ( -0.576 2.380 4.427) 5.059 6.156 ( 5.223 -2.185 0.312) 5.671 6.258 ( -5.040 -1.189 -1.856) 5.500 11.082 ( 18.955 -24.718 0.222) 31.150 11.366 ( 14.642 -21.120 0.024) 25.699 11.474 ( -20.742 -19.429 1.276) 28.449 11.751 ( -23.735 -31.712 -0.199) 39.611 16.493 ( 3.701 21.198 -5.381) 22.182 16.534 ( -0.613 19.731 -3.391) 20.030 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 14.868 14.868 -4.583) 21.520 2.775 ( 3.924 3.924 2.714) 6.177 2.963 ( 8.462 8.462 2.648) 12.257 3.197 ( -3.047 -3.047 -9.318) 10.267 3.896 ( -3.108 -3.108 7.584) 8.766 4.155 ( 1.124 1.124 1.863) 2.449 4.836 ( 7.582 7.582 -0.188) 10.724 5.295 ( 11.708 11.708 1.244) 16.605 5.495 ( 4.692 4.692 1.111) 6.728 5.849 ( 2.902 2.902 -3.953) 5.698 5.919 ( 0.172 0.172 6.628) 6.633 6.386 ( -2.451 -2.451 -5.184) 6.236 10.319 ( -5.228 -5.228 0.077) 7.394 10.995 ( -3.880 -3.880 0.214) 5.492 11.973 ( -24.205 -24.205 3.453) 34.405 12.190 ( -29.930 -29.930 -0.176) 42.327 16.529 ( 13.838 13.838 -8.988) 21.535 16.661 ( 9.457 9.457 -1.691) 13.480 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 8.163 6.211 -1.927) 10.437 2.812 ( 1.341 -3.672 6.827) 7.867 3.178 ( 7.089 5.835 -4.664) 10.299 3.186 ( 6.970 5.138 -3.952) 9.518 3.832 ( -3.054 0.464 5.731) 6.511 4.092 ( -6.865 1.799 3.078) 7.736 4.990 ( 9.127 12.638 -1.575) 15.668 5.484 ( -0.131 8.572 1.086) 8.641 5.576 ( 9.311 5.090 1.157) 10.674 5.862 ( 0.795 4.834 1.469) 5.114 5.996 ( 5.376 -3.179 0.983) 6.322 6.322 ( -4.096 -2.003 -4.504) 6.409 10.346 ( 7.704 -14.852 -0.064) 16.731 10.959 ( 0.556 -9.362 0.072) 9.379 11.510 ( -23.553 -21.868 2.116) 32.209 11.636 ( -25.948 -29.619 -0.168) 39.378 16.737 ( 7.798 14.554 -6.997) 17.932 16.802 ( 5.080 12.064 -2.751) 13.376 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 1.401 -5.300 6.240) 8.306 2.856 ( 0.158 -3.435 3.052) 4.598 3.292 ( 6.354 7.169 -5.932) 11.267 3.339 ( 3.112 8.800 -4.765) 10.480 3.811 ( 2.206 2.919 4.680) 5.940 3.929 ( -8.649 3.091 3.631) 9.876 5.185 ( 10.383 12.973 -2.091) 16.747 5.374 ( -8.537 11.668 -1.419) 14.527 5.762 ( 7.630 2.859 3.076) 8.709 5.857 ( -2.215 3.121 3.491) 5.181 6.110 ( 6.238 -2.529 -1.397) 6.875 6.227 ( -5.563 -2.019 -2.983) 6.628 10.604 ( 18.284 -21.282 0.071) 28.057 11.024 ( -6.814 -18.928 0.328) 20.120 11.036 ( -10.885 -20.424 0.396) 23.147 11.239 ( -14.960 -22.025 0.227) 26.626 16.841 ( 3.066 14.607 -5.380) 15.865 16.861 ( 1.007 13.786 -3.976) 14.384 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -1.258 -1.258 10.360) 10.511 2.820 ( -1.524 -1.524 4.444) 4.938 3.294 ( 9.010 9.010 -6.788) 14.437 3.384 ( 9.619 9.619 -4.011) 14.183 3.828 ( -0.631 -0.631 3.922) 4.022 4.058 ( -4.664 -4.664 2.726) 7.137 5.219 ( 11.117 11.117 -1.059) 15.758 5.646 ( 3.121 3.121 0.411) 4.433 5.665 ( 6.995 6.995 2.100) 10.113 5.939 ( 0.305 0.305 4.391) 4.412 5.960 ( 2.813 2.813 -3.864) 5.546 6.266 ( -3.759 -3.759 -4.253) 6.808 10.192 ( -0.872 -0.872 -0.123) 1.240 10.807 ( -5.789 -5.789 0.053) 8.188 11.092 ( -24.839 -24.839 -0.374) 35.129 11.117 ( -18.912 -18.912 1.619) 26.794 16.957 ( 8.215 8.215 -6.078) 13.112 16.986 ( 6.871 6.871 -3.688) 10.394 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 0.558 -2.908 10.979) 11.371 2.782 ( -1.805 -3.444 8.911) 9.722 3.460 ( 6.862 9.003 -6.227) 12.920 3.514 ( 2.338 8.664 -5.632) 10.595 3.836 ( 2.607 -0.198 2.986) 3.969 3.938 ( -6.828 -1.813 2.352) 7.446 5.426 ( 9.925 11.631 -1.117) 15.330 5.591 ( -6.510 10.321 -0.532) 12.214 5.818 ( 6.670 2.149 2.336) 7.387 5.910 ( -2.776 1.834 2.959) 4.452 6.062 ( 6.049 -2.091 -2.730) 6.958 6.176 ( -5.434 -3.241 -3.306) 7.138 10.304 ( 11.924 -9.108 -0.141) 15.005 10.632 ( -21.012 -16.279 -0.131) 26.581 10.753 ( 0.644 -12.478 0.244) 12.497 10.847 ( -9.297 -18.069 0.715) 20.334 17.064 ( 2.855 8.342 -5.283) 10.279 17.072 ( 1.988 7.938 -4.531) 9.353 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -0.576 -0.576 13.117) 13.142 2.734 ( -1.464 -1.464 12.375) 12.547 3.612 ( 5.913 5.913 -6.060) 10.327 3.646 ( 3.520 3.520 -6.491) 8.180 3.823 ( 0.097 0.097 2.225) 2.229 3.875 ( -4.104 -4.104 1.444) 5.980 5.631 ( 9.129 9.129 -0.719) 12.930 5.739 ( 1.427 1.427 -0.655) 2.121 5.832 ( 1.870 1.870 1.983) 3.305 5.906 ( -2.644 -2.644 2.273) 4.376 6.055 ( 1.621 1.621 -2.702) 3.544 6.108 ( -3.444 -3.444 -2.856) 5.646 10.249 ( 3.015 3.015 -0.488) 4.292 10.387 ( -9.922 -9.922 -0.802) 14.055 10.570 ( -5.420 -5.420 0.634) 7.691 10.581 ( -7.541 -7.541 1.124) 10.724 17.171 ( 2.749 2.749 -5.143) 6.447 17.173 ( 2.512 2.512 -4.929) 6.076 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -0.000 -0.000 10.621) 10.621 1.078 ( -0.000 -0.000 10.621) 10.621 2.066 ( 0.000 0.000 23.488) 23.488 2.947 ( 0.000 0.000 -4.115) 4.115 2.947 ( 0.000 0.000 -4.115) 4.115 3.686 ( -0.000 -0.000 1.183) 1.183 3.686 ( -0.000 -0.000 1.183) 1.183 4.804 ( 0.000 0.000 -15.147) 15.147 5.558 ( 0.000 0.000 -0.463) 0.463 5.558 ( -0.000 0.000 -0.463) 0.463 6.577 ( 0.000 0.000 -0.503) 0.503 7.055 ( 0.000 -0.000 3.211) 3.211 10.890 ( -0.000 -0.000 -0.132) 0.132 10.890 ( 0.000 0.000 -0.132) 0.132 11.364 ( 0.000 0.000 0.235) 0.235 14.957 ( -0.000 -0.000 -0.213) 0.213 14.957 ( 0.000 -0.000 -0.213) 0.213 16.686 ( 0.000 0.000 0.419) 0.419 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 15.017 0.000 9.226) 17.625 1.311 ( 18.606 0.000 13.455) 22.961 1.993 ( -3.162 0.000 13.055) 13.433 2.995 ( 4.846 0.000 -4.058) 6.320 3.018 ( 5.686 0.000 -3.472) 6.662 3.678 ( -0.762 0.000 1.171) 1.397 3.884 ( 18.802 0.000 2.632) 18.985 4.731 ( -6.781 0.000 -13.531) 15.135 5.513 ( -4.221 0.000 -0.523) 4.254 5.527 ( -3.143 0.000 -0.459) 3.176 6.569 ( -0.960 0.000 -0.241) 0.990 6.799 ( -18.874 0.000 6.734) 20.039 10.964 ( 7.509 0.000 -0.135) 7.511 11.351 ( -0.513 0.000 0.184) 0.545 11.617 ( 61.421 0.000 -8.841) 62.054 14.897 ( -6.954 0.000 -0.396) 6.965 14.911 ( -4.710 0.000 -0.213) 4.715 16.457 ( -20.909 0.000 1.767) 20.984 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 3.031 0.000 20.392) 20.616 1.599 ( 20.817 0.000 6.951) 21.947 2.170 ( 21.745 0.000 -6.532) 22.705 3.127 ( 5.244 0.000 -4.521) 6.924 3.128 ( 8.588 0.000 -3.822) 9.400 3.658 ( -1.268 0.000 1.117) 1.689 4.312 ( 20.035 0.000 4.744) 20.589 4.605 ( -1.913 0.000 -9.285) 9.480 5.419 ( -4.567 0.000 -1.079) 4.693 5.436 ( -6.180 0.000 -0.451) 6.197 6.488 ( -10.068 0.000 7.618) 12.626 6.552 ( -2.935 0.000 -0.230) 2.944 11.178 ( 14.350 0.000 -0.142) 14.350 11.328 ( -1.313 0.000 0.275) 1.342 12.854 ( 58.345 0.000 -11.791) 59.524 14.636 ( -20.676 0.000 -2.130) 20.785 14.774 ( -9.336 0.000 -0.214) 9.339 16.026 ( -19.496 0.000 2.463) 19.651 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 6.876 0.000 10.375) 12.447 2.011 ( 20.841 0.000 5.047) 21.443 2.629 ( 21.693 0.000 -10.106) 23.931 3.223 ( 4.755 0.000 -4.621) 6.630 3.308 ( 8.918 0.000 -3.078) 9.435 3.640 ( 0.294 0.000 0.777) 0.831 4.360 ( -6.757 0.000 -3.767) 7.736 4.916 ( 24.028 0.000 4.433) 24.434 5.288 ( -8.998 0.000 -0.446) 9.009 5.376 ( 1.277 0.000 -1.601) 2.048 6.344 ( -4.821 0.000 6.488) 8.083 6.501 ( -2.957 0.000 -0.376) 2.981 11.310 ( -0.280 0.000 0.246) 0.373 11.514 ( 19.903 0.000 -0.151) 19.904 13.651 ( 9.118 0.000 7.656) 11.906 14.239 ( -3.931 0.000 -18.051) 18.474 14.549 ( -13.773 0.000 -0.212) 13.775 15.756 ( -9.219 0.000 1.492) 9.339 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 15.938 0.000 1.381) 15.998 2.395 ( 18.462 0.000 3.474) 18.786 2.946 ( 10.269 0.000 -11.298) 15.268 3.317 ( 5.014 0.000 -4.084) 6.467 3.403 ( -0.291 0.000 -0.803) 0.855 3.732 ( 9.947 0.000 -0.867) 9.984 4.193 ( -10.404 0.000 -4.122) 11.191 5.088 ( -11.467 0.000 -0.458) 11.476 5.332 ( 17.483 0.000 6.992) 18.829 5.508 ( 12.525 0.000 -0.703) 12.545 6.285 ( -1.547 0.000 4.927) 5.164 6.437 ( -3.562 0.000 -0.145) 3.565 11.330 ( 2.803 0.000 0.142) 2.807 11.942 ( 23.714 0.000 -0.162) 23.715 13.213 ( -33.567 0.000 6.928) 34.275 14.240 ( -17.870 0.000 -0.208) 17.871 14.587 ( 21.810 0.000 -13.398) 25.596 15.615 ( -6.240 0.000 0.529) 6.263 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 20.813 0.000 -3.225) 21.061 2.724 ( 15.247 0.000 2.208) 15.406 3.032 ( -1.097 0.000 -9.688) 9.750 3.335 ( -5.814 0.000 0.307) 5.822 3.419 ( 5.522 0.000 -4.799) 7.316 3.961 ( -12.929 0.000 -5.471) 14.039 3.981 ( 14.524 0.000 -1.233) 14.576 4.845 ( -13.451 0.000 -0.513) 13.461 5.625 ( 13.525 0.000 6.243) 14.896 5.774 ( 11.892 0.000 2.854) 12.230 6.273 ( 0.136 0.000 3.252) 3.254 6.367 ( -3.479 0.000 0.114) 3.481 11.434 ( 8.276 0.000 0.083) 8.276 12.425 ( 25.593 0.000 -0.172) 25.594 12.577 ( -30.547 0.000 3.128) 30.707 13.857 ( -21.414 0.000 -0.201) 21.415 14.935 ( 14.306 0.000 -7.076) 15.961 15.490 ( -6.857 0.000 -0.445) 6.871 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 19.415 0.000 -5.009) 20.051 2.908 ( -11.573 0.000 -6.799) 13.422 2.988 ( 11.953 0.000 1.313) 12.025 3.191 ( -8.886 0.000 0.752) 8.918 3.541 ( 7.342 0.000 -6.304) 9.677 3.719 ( -11.142 0.000 -6.793) 13.049 4.274 ( 15.306 0.000 -0.917) 15.333 4.569 ( -14.797 0.000 -0.652) 14.811 5.845 ( 8.264 0.000 6.213) 10.339 5.914 ( 1.834 0.000 5.258) 5.568 6.283 ( 0.790 0.000 1.359) 1.572 6.310 ( -2.157 0.000 0.307) 2.178 11.665 ( 15.653 0.000 0.338) 15.656 12.047 ( -23.600 0.000 1.229) 23.632 12.926 ( 25.632 0.000 -0.182) 25.633 13.412 ( -24.118 0.000 -0.192) 24.119 15.168 ( 10.129 0.000 -3.677) 10.775 15.344 ( -8.187 0.000 -1.711) 8.364 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 9.188 9.188 7.476) 14.991 1.494 ( 8.181 8.181 20.012) 23.115 2.016 ( 7.025 7.025 2.031) 10.140 2.962 ( 0.520 0.520 -2.973) 3.063 3.149 ( 8.454 8.454 -4.030) 12.617 3.836 ( 7.662 7.662 1.008) 10.883 3.906 ( 9.565 9.565 3.492) 13.970 4.662 ( -6.289 -6.289 -11.730) 14.721 5.425 ( -5.308 -5.308 -0.611) 7.532 5.568 ( 0.555 0.555 -0.816) 1.132 6.558 ( -1.317 -1.317 0.247) 1.880 6.658 ( -11.516 -11.516 7.030) 17.739 10.852 ( -1.850 -1.850 0.218) 2.625 11.343 ( -1.261 -1.261 0.219) 1.797 12.286 ( 53.180 53.180 -11.801) 76.128 14.768 ( -9.688 -9.688 -0.282) 13.704 14.906 ( -5.002 -5.002 -0.699) 7.108 16.290 ( -14.823 -14.823 2.199) 21.078 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 4.219 0.716 15.825) 16.393 1.590 ( 16.222 0.304 7.540) 17.891 2.329 ( 21.369 14.315 -6.505) 26.531 3.011 ( 4.196 -3.974 -2.363) 6.244 3.315 ( 8.418 10.520 -4.464) 14.194 3.837 ( -1.613 17.474 0.971) 17.575 4.301 ( 19.859 -1.072 4.217) 20.331 4.546 ( -1.399 -5.521 -7.229) 9.203 5.328 ( -4.325 -4.288 -1.268) 6.220 5.538 ( -3.476 5.060 -1.047) 6.228 6.433 ( -8.939 -5.390 7.632) 12.930 6.537 ( -2.232 -1.398 -0.745) 2.737 10.948 ( 10.645 -15.697 0.209) 18.968 11.310 ( -1.887 -1.995 0.235) 2.756 13.325 ( 47.670 38.333 -8.376) 61.741 14.510 ( -17.571 -11.573 -1.777) 21.115 14.691 ( -15.485 -9.440 -3.017) 18.384 16.011 ( -11.174 -0.605 1.939) 11.357 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 8.006 1.030 8.399) 11.649 1.997 ( 21.661 0.169 3.484) 21.940 2.726 ( 17.621 8.422 -9.217) 21.596 3.112 ( 5.872 -6.407 -2.189) 8.962 3.473 ( 7.485 11.638 -2.513) 14.064 3.807 ( -0.874 16.028 -0.623) 16.064 4.333 ( -6.576 -2.400 -2.616) 7.473 4.882 ( 24.415 -3.161 4.644) 25.053 5.265 ( -2.701 -1.115 -1.481) 3.276 5.458 ( -3.080 6.598 -1.110) 7.365 6.306 ( -4.250 -3.771 6.206) 8.413 6.486 ( -2.994 -1.444 -0.799) 3.419 11.231 ( 16.697 -22.911 -0.126) 28.350 11.283 ( 0.552 -3.160 0.366) 3.228 13.733 ( -19.047 -0.758 11.759) 22.397 14.285 ( -6.120 -11.810 -2.815) 13.596 14.479 ( 9.384 14.640 -18.523) 25.407 15.870 ( -4.469 10.091 1.121) 11.093 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 16.376 2.582 0.322) 16.581 2.397 ( 18.975 0.750 2.201) 19.117 2.979 ( 8.201 2.817 -10.192) 13.382 3.231 ( 6.134 -6.552 -2.096) 9.217 3.552 ( -0.685 13.281 0.190) 13.300 3.860 ( 7.500 11.451 -2.120) 13.852 4.175 ( -9.620 -1.202 -2.727) 10.071 5.133 ( -8.301 4.185 -0.364) 9.303 5.333 ( 17.896 -0.586 5.919) 18.858 5.518 ( 9.774 1.637 -0.533) 9.924 6.256 ( -1.128 -2.851 4.696) 5.608 6.422 ( -3.501 -1.416 -0.693) 3.839 11.288 ( 2.350 -4.592 0.062) 5.159 11.636 ( 22.584 -26.397 -0.036) 34.740 13.137 ( -33.882 -8.131 5.940) 35.346 13.973 ( -19.735 -24.043 0.157) 31.106 14.891 ( 20.576 26.769 -12.321) 35.941 15.797 ( -3.683 15.689 0.352) 16.120 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 20.308 2.417 -3.822) 20.805 2.722 ( 13.808 0.338 0.426) 13.819 3.060 ( 0.856 2.118 -7.738) 8.068 3.335 ( 3.355 -5.589 -2.726) 7.065 3.486 ( -3.887 12.308 0.188) 12.909 3.924 ( -10.554 -1.747 -1.835) 10.854 4.105 ( 11.269 10.215 -3.510) 15.610 4.917 ( -12.693 6.901 -1.154) 14.493 5.633 ( 13.158 0.607 6.253) 14.581 5.755 ( 11.569 -1.615 2.318) 11.909 6.252 ( 0.433 -2.146 3.110) 3.803 6.354 ( -3.383 -1.237 -0.402) 3.625 11.385 ( 7.944 -5.184 0.044) 9.486 12.101 ( 24.833 -28.737 -0.054) 37.980 12.508 ( -29.925 -7.287 2.762) 30.923 13.556 ( -22.856 -27.086 -0.091) 35.441 15.217 ( 13.391 24.890 -6.783) 29.066 15.712 ( -5.223 19.176 -0.555) 19.883 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 17.776 0.681 -5.233) 18.542 2.842 ( -4.972 -2.361 -4.799) 7.302 3.103 ( 7.042 6.611 -1.200) 9.733 3.272 ( -8.175 4.852 -0.563) 9.523 3.521 ( 6.551 0.840 -2.931) 7.226 3.694 ( -11.030 -1.280 -3.638) 11.685 4.371 ( 14.533 9.063 -2.037) 17.248 4.653 ( -14.223 8.030 -1.517) 16.403 5.841 ( 7.545 -0.420 5.962) 9.626 5.898 ( 2.278 -1.547 4.818) 5.549 6.266 ( 1.036 -1.619 1.240) 2.287 6.297 ( -2.262 -1.224 -0.004) 2.572 11.609 ( 15.358 -5.719 0.315) 16.391 11.985 ( -23.168 -6.381 1.188) 24.060 12.597 ( 25.568 -29.609 -0.210) 39.121 13.090 ( -24.853 -29.048 -0.164) 38.229 15.433 ( 9.341 23.372 -3.663) 25.435 15.592 ( -7.101 21.618 -1.790) 22.824 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 2.971 2.971 11.738) 12.468 1.731 ( 13.819 13.819 3.028) 19.776 2.638 ( 15.670 15.670 -7.432) 23.374 2.974 ( 0.135 0.135 -0.402) 0.445 3.514 ( 9.866 9.866 -4.304) 14.601 4.253 ( 13.076 13.076 0.687) 18.505 4.287 ( 7.770 7.770 3.478) 11.526 4.428 ( -3.721 -3.721 -2.471) 5.814 5.266 ( -1.808 -1.808 -1.643) 3.039 5.606 ( 1.434 1.434 -1.637) 2.606 6.307 ( -6.620 -6.620 6.877) 11.616 6.501 ( -2.308 -2.308 -1.316) 3.520 10.748 ( -3.637 -3.637 0.645) 5.184 11.259 ( -2.930 -2.930 0.272) 4.153 13.916 ( 6.468 6.468 11.143) 14.416 14.207 ( -19.018 -19.018 -0.350) 26.898 14.561 ( 9.299 9.299 -21.614) 25.300 16.030 ( 2.452 2.452 1.154) 3.654 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 10.845 7.121 4.340) 13.680 2.070 ( 19.606 7.861 1.549) 21.180 2.894 ( 9.868 7.632 -9.243) 15.526 3.014 ( 3.950 -3.354 0.447) 5.201 3.699 ( 9.010 11.124 -2.065) 14.464 4.209 ( -5.665 21.848 0.916) 22.589 4.286 ( -4.085 -0.420 -0.472) 4.133 4.805 ( 25.701 -4.399 3.596) 26.322 5.264 ( 1.403 1.411 -1.077) 2.263 5.591 ( -2.315 6.349 -1.694) 6.966 6.207 ( -3.248 -5.969 5.628) 8.823 6.448 ( -3.032 -2.395 -1.891) 4.302 10.799 ( 7.985 -18.476 0.397) 20.132 11.212 ( -1.403 -4.162 0.337) 4.405 13.534 ( -31.463 -17.687 8.433) 37.066 13.840 ( -20.036 -27.223 0.578) 33.806 15.027 ( 26.784 31.739 -16.920) 44.844 16.088 ( 2.911 11.294 0.621) 11.679 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 16.919 8.759 -1.460) 19.108 2.450 ( 18.539 5.142 0.352) 19.242 3.020 ( 3.957 0.549 -6.781) 7.870 3.118 ( 5.882 -4.245 -1.745) 7.461 3.830 ( 2.428 13.526 0.686) 13.759 4.081 ( -6.942 4.897 3.601) 9.227 4.233 ( 0.035 13.224 -4.379) 13.930 5.231 ( 4.291 4.566 1.572) 6.461 5.296 ( 12.547 -1.850 2.013) 12.841 5.591 ( 4.593 5.555 -0.231) 7.212 6.178 ( -0.006 -4.970 4.145) 6.472 6.386 ( -3.295 -2.211 -2.052) 4.468 11.014 ( 12.210 -26.170 -0.161) 28.879 11.238 ( 5.863 -8.545 0.461) 10.373 12.896 ( -32.578 -16.384 4.614) 36.756 13.414 ( -23.539 -31.594 0.185) 39.399 15.468 ( 18.343 29.806 -10.333) 36.492 16.127 ( 0.889 16.810 0.023) 16.834 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 18.871 7.835 -4.453) 20.913 2.758 ( 11.925 3.608 -1.513) 12.551 3.079 ( 2.870 -0.543 -4.324) 5.218 3.218 ( 4.066 -5.518 -2.295) 7.228 3.770 ( -6.370 14.878 2.049) 16.314 3.915 ( -10.156 1.109 2.457) 10.508 4.350 ( 10.738 14.616 -4.113) 18.597 5.088 ( -10.887 10.103 -1.735) 14.954 5.624 ( 14.182 -2.101 5.340) 15.299 5.744 ( 8.904 1.404 1.641) 9.162 6.193 ( 1.266 -3.775 2.692) 4.806 6.322 ( -3.173 -1.919 -1.649) 4.058 11.209 ( 9.276 -15.264 -0.143) 17.862 11.500 ( 19.621 -27.362 0.192) 33.670 12.298 ( -28.451 -14.141 2.372) 31.860 12.933 ( -25.617 -34.836 -0.030) 43.241 15.754 ( 11.582 27.879 -6.297) 30.839 16.117 ( -1.914 20.773 -0.837) 20.878 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 14.982 5.241 -5.075) 16.664 2.846 ( -3.676 2.550 -4.287) 6.196 3.172 ( 6.495 0.176 -2.289) 6.889 3.257 ( -0.906 -4.432 -2.649) 5.242 3.667 ( -2.337 11.427 2.719) 11.976 3.725 ( -7.798 4.988 1.887) 9.447 4.592 ( 13.328 13.059 -3.019) 18.902 4.852 ( -13.026 11.752 -2.388) 17.705 5.827 ( 6.562 -1.106 5.223) 8.460 5.868 ( 2.613 -0.896 3.695) 4.614 6.222 ( 1.758 -2.830 0.834) 3.434 6.265 ( -2.626 -2.021 -0.794) 3.408 11.439 ( 15.017 -12.166 0.261) 19.329 11.800 ( -21.580 -12.712 1.155) 25.072 11.938 ( 23.670 -34.735 -0.208) 42.034 12.428 ( -25.942 -36.409 -0.118) 44.706 15.936 ( 7.470 26.071 -3.744) 27.377 16.053 ( -4.636 23.796 -2.042) 24.329 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 13.337 13.337 0.264) 18.863 2.295 ( 14.531 14.531 0.281) 20.552 2.983 ( 0.419 0.419 2.568) 2.635 3.007 ( 3.680 3.680 -9.930) 11.211 3.904 ( 9.796 9.796 -0.723) 13.872 4.210 ( -4.593 -4.593 3.581) 7.417 4.621 ( 5.690 5.690 1.635) 8.212 4.797 ( 14.209 14.209 0.588) 20.104 5.326 ( 4.561 4.561 0.425) 6.464 5.679 ( 2.301 2.301 -2.482) 4.092 6.102 ( -3.826 -3.826 5.029) 7.387 6.396 ( -2.826 -2.826 -3.030) 5.015 10.558 ( -6.023 -6.023 0.439) 8.529 11.135 ( -3.246 -3.246 0.342) 4.604 13.082 ( -27.827 -27.827 6.019) 39.811 13.309 ( -26.681 -26.681 -0.249) 37.734 15.589 ( 25.030 25.030 -12.013) 37.381 16.286 ( 8.802 8.802 0.184) 12.450 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 16.675 13.769 -2.858) 21.813 2.599 ( 15.627 9.814 -0.583) 18.462 3.007 ( 1.932 -0.623 1.475) 2.509 3.068 ( 3.013 -1.621 -6.459) 7.309 4.052 ( 3.721 8.315 1.469) 9.227 4.092 ( -7.042 -0.460 4.670) 8.462 4.587 ( -1.202 18.025 -1.625) 18.138 5.213 ( 21.454 -1.045 2.074) 21.579 5.391 ( -0.013 7.785 0.606) 7.809 5.705 ( 2.375 5.313 -1.399) 5.985 6.077 ( 0.890 -4.854 3.770) 6.210 6.340 ( -2.920 -2.392 -3.469) 5.127 10.556 ( 5.411 -18.574 0.122) 19.347 11.102 ( 0.322 -6.300 0.280) 6.315 12.511 ( -29.496 -22.841 3.555) 37.475 12.789 ( -27.157 -31.911 -0.050) 41.903 15.992 ( 16.612 23.431 -8.378) 29.919 16.423 ( 5.141 13.247 -0.393) 14.215 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 16.478 11.901 -4.233) 20.763 2.855 ( 9.136 5.730 -0.882) 10.820 3.060 ( 4.084 -0.188 -0.811) 4.168 3.130 ( 3.161 -3.442 -2.555) 5.326 3.935 ( -7.754 1.656 5.439) 9.615 4.028 ( -6.149 9.330 1.749) 11.310 4.659 ( 8.338 16.496 -2.917) 18.713 5.295 ( -8.567 10.901 -1.124) 13.911 5.577 ( 15.448 -1.548 3.028) 15.818 5.799 ( 5.885 3.573 1.248) 6.997 6.112 ( 2.240 -4.339 2.221) 5.365 6.283 ( -3.019 -2.090 -2.963) 4.719 10.751 ( 14.157 -25.727 -0.079) 29.365 11.164 ( 6.412 -11.623 0.166) 13.276 11.965 ( -26.198 -19.748 1.980) 32.867 12.254 ( -27.409 -34.055 -0.095) 43.716 16.249 ( 10.163 22.356 -5.755) 25.223 16.486 ( 1.345 16.668 -1.240) 16.768 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 11.248 8.018 -3.197) 14.178 2.919 ( -2.017 3.909 -0.942) 4.498 3.156 ( 3.938 -0.325 -2.682) 4.776 3.179 ( 1.354 -2.238 -2.011) 3.299 3.829 ( -1.805 5.494 4.582) 7.379 3.885 ( -6.702 8.555 2.969) 11.266 4.865 ( 11.800 14.632 -2.647) 18.983 5.095 ( -11.462 12.992 -2.122) 17.455 5.805 ( 7.769 -0.636 3.600) 8.587 5.874 ( 0.655 1.341 2.925) 3.284 6.160 ( 2.843 -3.461 0.147) 4.481 6.221 ( -3.260 -2.385 -1.760) 4.406 11.086 ( 19.624 -24.878 0.169) 31.687 11.367 ( 14.710 -21.074 0.064) 25.701 11.496 ( -22.156 -19.564 0.875) 29.570 11.748 ( -23.681 -31.682 -0.143) 39.554 16.401 ( 5.704 21.118 -3.844) 22.210 16.477 ( -2.178 19.271 -2.382) 19.540 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 15.235 15.235 -3.603) 21.845 2.805 ( 10.181 10.181 0.657) 14.414 3.025 ( 2.779 2.779 3.196) 5.065 3.050 ( 0.154 0.154 -5.872) 5.876 4.030 ( -4.099 -4.099 5.968) 8.320 4.181 ( 2.339 2.339 0.833) 3.411 4.828 ( 6.986 6.986 -0.474) 9.891 5.318 ( 12.147 12.147 1.076) 17.212 5.526 ( 4.495 4.495 1.630) 6.562 5.778 ( 2.670 2.670 -3.121) 4.899 6.019 ( -0.558 -0.558 3.883) 3.962 6.293 ( -2.490 -2.490 -4.124) 5.423 10.321 ( -5.395 -5.395 0.054) 7.630 10.998 ( -4.034 -4.034 0.151) 5.707 12.032 ( -25.488 -25.488 2.484) 36.132 12.187 ( -29.915 -29.915 -0.125) 42.306 16.373 ( 15.787 15.787 -6.636) 23.292 16.636 ( 8.616 8.616 -0.972) 12.224 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 12.471 11.465 -2.157) 17.077 2.938 ( 3.224 2.240 6.025) 7.191 3.080 ( 3.489 0.760 -3.847) 5.249 3.137 ( 7.460 6.425 -2.780) 10.230 3.940 ( -4.408 -1.021 5.058) 6.786 4.137 ( -6.130 1.648 1.612) 6.549 4.962 ( 8.239 13.967 -1.275) 16.266 5.500 ( -4.605 9.881 0.571) 10.917 5.601 ( 12.720 4.257 1.198) 13.467 5.857 ( 5.131 1.794 -1.011) 5.529 6.038 ( 1.781 -2.702 2.606) 4.155 6.240 ( -3.011 -2.315 -3.714) 5.312 10.345 ( 7.675 -14.890 -0.045) 16.752 10.960 ( 0.490 -9.442 0.054) 9.455 11.545 ( -24.956 -22.764 1.463) 33.810 11.633 ( -25.623 -29.336 -0.076) 38.951 16.616 ( 9.420 15.323 -5.160) 18.713 16.759 ( 4.017 11.324 -1.763) 12.144 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 5.017 4.144 3.444) 7.363 2.964 ( -0.247 0.808 6.604) 6.658 3.178 ( 5.776 4.564 -5.634) 9.270 3.237 ( 1.158 6.819 -5.834) 9.048 3.897 ( 1.114 1.429 3.931) 4.328 3.991 ( -7.518 2.194 2.604) 8.253 5.149 ( 10.431 14.201 -1.563) 17.689 5.348 ( -9.614 12.762 -1.187) 16.022 5.817 ( 8.405 1.954 2.471) 8.976 5.912 ( -0.939 2.300 2.008) 3.194 6.090 ( 3.870 -3.730 -0.597) 5.407 6.172 ( -4.042 -2.720 -2.576) 5.511 10.605 ( 18.544 -21.436 0.041) 28.344 11.029 ( 2.951 -16.487 0.240) 16.751 11.042 ( -21.273 -23.532 0.220) 31.722 11.244 ( -15.021 -21.515 0.231) 26.241 16.749 ( 4.486 14.614 -3.886) 15.773 16.795 ( -0.253 13.316 -2.751) 13.599 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 4.648 4.648 4.835) 8.160 2.963 ( 0.774 0.774 10.218) 10.277 3.161 ( 7.793 7.793 -6.970) 13.041 3.292 ( 7.786 7.786 -5.794) 12.443 3.904 ( -2.133 -2.133 3.688) 4.764 4.100 ( -4.901 -4.901 1.475) 7.087 5.202 ( 11.148 11.148 -0.678) 15.780 5.654 ( 2.425 2.425 0.385) 3.451 5.710 ( 7.460 7.460 2.542) 10.852 5.884 ( 2.890 2.890 -3.895) 5.645 6.014 ( -0.392 -0.392 3.336) 3.382 6.189 ( -3.143 -3.143 -3.649) 5.751 10.190 ( -0.928 -0.928 -0.101) 1.317 10.808 ( -5.718 -5.718 0.050) 8.086 11.086 ( -25.018 -25.018 -0.266) 35.381 11.144 ( -19.346 -19.346 1.148) 27.383 16.850 ( 8.995 8.995 -4.526) 13.503 16.927 ( 6.051 6.051 -2.403) 8.888 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( 1.355 0.970 9.513) 9.658 2.971 ( -0.025 0.273 10.960) 10.963 3.323 ( 7.154 8.729 -8.138) 13.914 3.390 ( 1.074 7.848 -7.405) 10.843 3.891 ( 1.749 -1.679 2.524) 3.500 3.979 ( -6.473 -2.910 1.719) 7.302 5.407 ( 9.970 12.238 -0.724) 15.802 5.581 ( -7.427 10.825 -0.439) 13.135 5.865 ( 6.997 1.979 2.552) 7.707 5.952 ( -0.358 1.636 0.609) 1.782 6.020 ( 3.402 -3.139 -0.827) 4.702 6.114 ( -4.611 -3.281 -3.083) 6.445 10.301 ( 11.924 -9.357 -0.131) 15.158 10.629 ( -20.966 -16.954 -0.151) 26.963 10.757 ( 0.947 -12.247 0.197) 12.285 10.860 ( -9.877 -17.645 0.565) 20.229 16.972 ( 3.668 8.450 -3.842) 9.981 16.997 ( 1.147 7.507 -3.118) 8.210 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.972 ( 0.475 0.475 12.170) 12.188 2.976 ( 0.100 0.100 12.632) 12.632 3.472 ( 5.713 5.713 -8.333) 11.607 3.505 ( 2.856 2.856 -8.137) 9.084 3.860 ( -0.360 -0.360 1.566) 1.647 3.903 ( -4.109 -4.109 1.205) 5.934 5.619 ( 9.300 9.300 -0.432) 13.159 5.728 ( 1.203 1.203 -0.436) 1.756 5.870 ( 1.439 1.439 1.893) 2.779 5.950 ( -3.686 -3.686 2.285) 5.691 6.004 ( 2.333 2.333 -2.496) 4.137 6.053 ( -2.672 -2.672 -2.774) 4.688 10.240 ( 2.648 2.648 -0.386) 3.765 10.373 ( -10.058 -10.058 -0.567) 14.235 10.582 ( -4.955 -4.955 0.482) 7.024 10.600 ( -7.609 -7.609 0.790) 10.789 17.083 ( 2.969 2.969 -3.696) 5.594 17.090 ( 2.175 2.175 -3.447) 4.620 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 0.000 0.000) 0.000 1.182 ( -0.000 0.000 0.000) 0.000 2.303 ( -0.000 -0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.697 ( -0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 5.553 ( -0.000 -0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.889 ( -0.000 0.000 0.000) 0.000 11.366 ( -0.000 0.000 0.000) 0.000 14.955 ( 0.000 0.000 0.000) 0.000 14.955 ( 0.000 0.000 0.000) 0.000 16.690 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 678 (114/140) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 13.949 0.000 0.000) 13.949 1.446 ( 24.033 0.000 0.000) 24.033 2.111 ( -14.965 0.000 0.000) 14.965 2.953 ( 4.914 0.000 0.000) 4.914 2.995 ( 5.983 0.000 0.000) 5.983 3.689 ( -0.778 0.000 0.000) 0.778 3.917 ( 20.879 0.000 0.000) 20.879 4.584 ( -5.689 0.000 0.000) 5.689 5.508 ( -4.346 0.000 0.000) 4.346 5.523 ( -3.139 0.000 0.000) 3.139 6.566 ( -0.737 0.000 0.000) 0.737 6.861 ( -17.443 0.000 0.000) 17.443 10.963 ( 7.507 0.000 0.000) 7.507 11.352 ( -0.088 0.000 0.000) 0.088 11.540 ( 56.217 0.000 0.000) 56.217 14.893 ( -7.183 0.000 0.000) 7.183 14.909 ( -4.710 0.000 0.000) 4.710 16.473 ( -20.082 0.000 0.000) 20.082 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 19.771 0.000 0.000) 19.771 1.845 ( -10.777 0.000 0.000) 10.777 1.986 ( 28.794 0.000 -0.000) 28.794 3.089 ( 8.798 0.000 0.000) 8.798 3.097 ( 4.808 0.000 0.000) 4.808 3.668 ( -1.325 0.000 0.000) 1.325 4.416 ( 28.290 0.000 0.000) 28.290 4.456 ( -6.814 0.000 0.000) 6.814 5.408 ( -5.008 0.000 0.000) 5.008 5.432 ( -6.176 0.000 0.000) 6.176 6.542 ( -1.757 0.000 0.000) 1.757 6.567 ( -11.576 0.000 0.000) 11.576 11.177 ( 14.345 0.000 0.000) 14.345 11.331 ( -1.308 0.000 0.000) 1.308 12.745 ( 60.605 0.000 0.000) 60.605 14.617 ( -22.679 0.000 0.000) 22.679 14.772 ( -9.336 0.000 0.000) 9.336 16.049 ( -19.719 0.000 0.000) 19.719 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -0.034 0.000 0.000) 0.034 2.061 ( 19.960 0.000 0.000) 19.960 2.495 ( 22.192 0.000 0.000) 22.192 3.190 ( 4.825 0.000 0.000) 4.825 3.277 ( 9.612 0.000 0.000) 9.612 3.648 ( -0.112 0.000 0.000) 0.112 4.324 ( -7.147 0.000 0.000) 7.147 4.963 ( 27.014 0.000 0.000) 27.014 5.284 ( -8.998 0.000 0.000) 8.998 5.355 ( 0.719 0.000 0.000) 0.719 6.405 ( -5.601 0.000 0.000) 5.601 6.497 ( -2.803 0.000 0.000) 2.803 11.312 ( -0.318 0.000 0.000) 0.318 11.513 ( 19.898 0.000 0.000) 19.898 13.769 ( 43.598 0.000 0.000) 43.598 14.022 ( -36.367 0.000 -0.000) 36.367 14.547 ( -13.772 0.000 0.000) 13.772 15.769 ( -9.715 0.000 0.000) 9.715 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 11.976 0.000 0.000) 11.976 2.430 ( 17.717 0.000 0.000) 17.717 2.820 ( 11.050 0.000 0.000) 11.050 3.284 ( 4.733 0.000 0.000) 4.733 3.394 ( 0.832 0.000 0.000) 0.832 3.723 ( 9.206 0.000 0.000) 9.206 4.153 ( -10.866 0.000 0.000) 10.866 5.084 ( -11.481 0.000 0.000) 11.481 5.442 ( 21.713 0.000 -0.000) 21.713 5.461 ( 9.835 0.000 0.000) 9.835 6.331 ( -2.325 0.000 0.000) 2.325 6.436 ( -3.409 0.000 0.000) 3.409 11.332 ( 2.744 0.000 0.000) 2.744 11.940 ( 23.709 0.000 0.000) 23.709 13.289 ( -37.300 0.000 0.000) 37.300 14.238 ( -17.867 0.000 0.000) 17.867 14.449 ( 27.116 0.000 0.000) 27.116 15.620 ( -6.693 0.000 0.000) 6.693 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 19.224 0.000 0.000) 19.224 2.746 ( 14.681 0.000 0.000) 14.681 2.931 ( 0.554 0.000 0.000) 0.554 3.337 ( -5.525 0.000 0.000) 5.525 3.375 ( 4.728 0.000 0.000) 4.728 3.906 ( -13.813 0.000 0.000) 13.813 3.969 ( 14.635 0.000 0.000) 14.635 4.840 ( -13.496 0.000 0.000) 13.496 5.697 ( 12.952 0.000 -0.000) 12.952 5.792 ( 13.868 0.000 0.000) 13.868 6.304 ( -0.763 0.000 0.000) 0.763 6.368 ( -3.447 0.000 0.000) 3.447 11.435 ( 8.300 0.000 0.000) 8.300 12.423 ( 25.588 0.000 0.000) 25.588 12.609 ( -31.947 0.000 0.000) 31.947 13.855 ( -21.410 0.000 0.000) 21.410 14.865 ( 16.655 0.000 0.000) 16.655 15.486 ( -7.392 0.000 0.000) 7.392 ======================= Grid point 688 (119/140) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 18.663 0.000 0.000) 18.663 2.840 ( -10.098 0.000 0.000) 10.098 3.001 ( 11.586 0.000 0.000) 11.586 3.198 ( -8.655 0.000 0.000) 8.655 3.479 ( 6.522 0.000 0.000) 6.522 3.651 ( -11.421 0.000 0.000) 11.421 4.265 ( 15.476 0.000 0.000) 15.476 4.562 ( -14.900 0.000 0.000) 14.900 5.912 ( 7.951 0.000 -0.000) 7.951 5.964 ( 3.254 0.000 0.000) 3.254 6.294 ( -0.184 0.000 0.000) 0.184 6.310 ( -2.116 0.000 0.000) 2.116 11.669 ( 15.921 0.000 0.000) 15.921 12.060 ( -24.287 0.000 0.000) 24.287 12.924 ( 25.627 0.000 0.000) 25.627 13.410 ( -24.113 0.000 0.000) 24.113 15.131 ( 11.417 0.000 0.000) 11.417 15.327 ( -8.961 0.000 0.000) 8.961 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 7.967 7.967 0.000) 11.267 1.745 ( 22.270 22.270 0.000) 31.495 1.974 ( -11.321 -11.321 -0.000) 16.010 2.932 ( 1.073 1.073 0.000) 1.518 3.122 ( 8.067 8.067 0.000) 11.408 3.846 ( 7.586 7.586 0.000) 10.729 3.953 ( 10.861 10.861 0.000) 15.360 4.531 ( -4.910 -4.910 0.000) 6.944 5.419 ( -5.536 -5.536 0.000) 7.829 5.560 ( 0.387 0.387 0.000) 0.547 6.556 ( -0.952 -0.952 0.000) 1.346 6.725 ( -11.540 -11.540 0.000) 16.320 10.854 ( -1.706 -1.706 0.000) 2.413 11.345 ( -1.261 -1.261 0.000) 1.783 12.180 ( 51.759 51.759 0.000) 73.199 14.765 ( -9.716 -9.716 0.000) 13.740 14.899 ( -5.440 -5.440 0.000) 7.693 16.310 ( -14.617 -14.617 0.000) 20.671 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 19.254 0.615 0.000) 19.264 1.771 ( -7.856 -5.922 0.000) 9.838 2.204 ( 23.421 16.984 -0.000) 28.931 2.989 ( 4.431 -2.940 0.000) 5.318 3.281 ( 8.510 10.324 0.000) 13.379 3.849 ( -2.125 17.798 0.000) 17.924 4.395 ( 27.418 -2.116 0.000) 27.500 4.422 ( -5.739 -3.043 0.000) 6.496 5.315 ( -4.713 -4.624 0.000) 6.603 5.528 ( -3.561 4.757 0.000) 5.942 6.506 ( -9.662 -5.818 0.000) 11.278 6.528 ( -2.032 -1.436 0.000) 2.488 10.950 ( 10.556 -15.363 0.000) 18.640 11.312 ( -1.875 -1.989 0.000) 2.734 13.245 ( 53.148 42.004 0.000) 67.743 14.492 ( -20.769 -11.452 0.000) 23.717 14.666 ( -16.759 -12.570 0.000) 20.949 16.029 ( -11.522 -0.985 0.000) 11.564 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 2.120 -1.228 0.000) 2.450 2.030 ( 21.089 -0.983 0.000) 21.112 2.611 ( 17.526 9.470 0.000) 19.921 3.093 ( 5.989 -5.139 0.000) 7.892 3.453 ( 8.674 11.980 0.000) 14.790 3.804 ( -1.835 15.780 0.000) 15.886 4.308 ( -6.441 -1.319 0.000) 6.575 4.932 ( 26.794 -3.127 0.000) 26.976 5.246 ( -2.977 -1.482 0.000) 3.325 5.445 ( -3.248 6.617 0.000) 7.371 6.364 ( -4.983 -4.031 0.000) 6.409 6.478 ( -2.966 -1.853 0.000) 3.497 11.229 ( 16.076 -22.428 0.000) 27.594 11.287 ( 1.059 -3.419 0.000) 3.579 13.916 ( -35.715 -10.576 0.000) 37.248 14.151 ( 39.007 33.156 -0.000) 51.195 14.337 ( -17.270 -19.794 -0.000) 26.269 15.880 ( -4.843 9.840 0.000) 10.967 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 12.833 1.509 0.000) 12.921 2.417 ( 18.265 -0.340 0.000) 18.268 2.870 ( 9.193 4.089 0.000) 10.062 3.211 ( 5.837 -5.497 0.000) 8.018 3.554 ( -0.188 13.910 0.000) 13.911 3.843 ( 7.774 11.517 0.000) 13.895 4.147 ( -10.435 -0.297 0.000) 10.440 5.129 ( -9.510 4.345 0.000) 10.455 5.410 ( 21.767 -3.229 -0.000) 22.006 5.494 ( 8.469 3.424 0.000) 9.134 6.301 ( -1.860 -3.055 0.000) 3.577 6.416 ( -3.385 -1.965 0.000) 3.913 11.289 ( 2.324 -4.718 0.000) 5.259 11.636 ( 22.521 -26.175 0.000) 34.530 13.199 ( -36.406 -9.079 0.000) 37.521 13.975 ( -20.103 -23.911 0.000) 31.238 14.765 ( 24.813 27.904 0.000) 37.341 15.800 ( -4.084 15.555 0.000) 16.083 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 18.905 1.862 0.000) 18.997 2.722 ( 12.101 -0.999 0.000) 12.143 2.984 ( 3.398 3.725 0.000) 5.042 3.307 ( 3.247 -5.183 0.000) 6.116 3.488 ( -4.306 13.308 0.000) 13.988 3.909 ( -13.432 0.645 0.000) 13.447 4.068 ( 13.811 9.397 0.000) 16.705 4.906 ( -12.869 6.427 0.000) 14.385 5.710 ( 11.957 1.388 -0.000) 12.037 5.763 ( 14.106 -2.911 0.000) 14.403 6.281 ( -0.426 -2.263 0.000) 2.303 6.350 ( -3.279 -1.757 0.000) 3.720 11.385 ( 7.984 -5.230 0.000) 9.544 12.101 ( 24.936 -28.685 0.000) 38.008 12.536 ( -31.253 -7.509 0.000) 32.143 13.556 ( -22.924 -27.021 0.000) 35.435 15.149 ( 15.495 25.135 0.000) 29.528 15.706 ( -5.745 19.075 0.000) 19.921 ======================= Grid point 714 (125/140) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 17.377 0.504 0.000) 17.384 2.792 ( -6.262 -1.982 0.000) 6.568 3.092 ( 8.831 5.616 0.000) 10.465 3.264 ( -7.401 2.797 0.000) 7.912 3.494 ( 5.366 4.590 0.000) 7.061 3.659 ( -11.271 1.707 0.000) 11.399 4.351 ( 14.901 8.284 0.000) 17.048 4.639 ( -14.423 7.396 0.000) 16.209 5.906 ( 6.989 -0.544 -0.000) 7.010 5.942 ( 3.831 -2.137 0.000) 4.386 6.277 ( 0.030 -1.727 0.000) 1.727 6.295 ( -2.062 -1.495 0.000) 2.547 11.613 ( 15.626 -5.742 0.000) 16.648 11.997 ( -23.850 -6.417 0.000) 24.698 12.595 ( 25.618 -29.611 0.000) 39.154 13.089 ( -24.877 -29.020 0.000) 38.223 15.397 ( 10.548 23.359 0.000) 25.630 15.574 ( -7.853 21.531 0.000) 22.918 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -1.572 -1.572 0.000) 2.223 1.761 ( 12.898 12.898 0.000) 18.241 2.535 ( 15.658 15.658 0.000) 22.144 2.970 ( 0.885 0.885 0.000) 1.251 3.481 ( 10.308 10.308 0.000) 14.578 4.260 ( 13.012 13.012 0.000) 18.401 4.357 ( -3.307 -3.307 0.000) 4.677 4.372 ( 9.379 9.379 -0.000) 13.264 5.249 ( -1.859 -1.859 0.000) 2.629 5.589 ( 1.202 1.202 0.000) 1.699 6.371 ( -7.089 -7.089 0.000) 10.026 6.487 ( -2.622 -2.622 0.000) 3.708 10.755 ( -3.603 -3.603 0.000) 5.096 11.262 ( -2.902 -2.902 0.000) 4.104 14.110 ( 43.172 43.172 0.000) 61.055 14.204 ( -19.016 -19.016 0.000) 26.893 14.267 ( -26.119 -26.119 -0.000) 36.938 16.041 ( 2.160 2.160 0.000) 3.055 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 6.826 4.598 0.000) 8.230 2.085 ( 18.966 7.105 0.000) 20.253 2.788 ( 10.180 7.726 0.000) 12.780 3.019 ( 3.940 -2.283 0.000) 4.553 3.683 ( 10.195 11.455 0.000) 15.334 4.219 ( -5.017 25.064 0.000) 25.561 4.284 ( -4.877 -1.236 0.000) 5.031 4.845 ( 26.448 -5.599 0.000) 27.034 5.251 ( 1.686 2.148 0.000) 2.731 5.573 ( -2.109 5.934 0.000) 6.297 6.260 ( -3.927 -6.243 0.000) 7.376 6.429 ( -3.252 -3.049 0.000) 4.457 10.802 ( 7.744 -18.311 0.000) 19.881 11.215 ( -1.361 -4.150 0.000) 4.367 13.622 ( -34.767 -19.547 0.000) 39.885 13.851 ( -20.851 -28.358 0.000) 35.198 14.851 ( 32.233 35.543 0.000) 47.982 16.094 ( 2.654 11.087 0.000) 11.401 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 14.353 7.772 0.000) 16.322 2.453 ( 17.848 4.434 0.000) 18.391 2.939 ( 5.795 2.491 0.000) 6.308 3.111 ( 5.072 -4.281 0.000) 6.637 3.838 ( 3.442 13.446 0.000) 13.879 4.149 ( -9.072 0.361 -0.000) 9.079 4.159 ( 1.328 20.410 0.000) 20.453 5.241 ( -4.989 7.012 0.000) 8.605 5.323 ( 22.078 -5.329 0.000) 22.712 5.586 ( 5.497 5.647 0.000) 7.881 6.218 ( -0.686 -5.231 0.000) 5.276 6.365 ( -3.238 -3.026 0.000) 4.432 11.012 ( 11.959 -25.890 0.000) 28.519 11.243 ( 5.911 -8.696 0.000) 10.515 12.943 ( -34.060 -17.040 0.000) 38.084 13.417 ( -23.762 -31.696 0.000) 39.614 15.365 ( 21.024 30.886 0.000) 37.363 16.127 ( 0.526 16.636 0.000) 16.644 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 17.931 7.643 0.000) 19.491 2.741 ( 10.534 3.222 0.000) 11.016 3.033 ( 4.596 1.055 0.000) 4.715 3.200 ( 3.665 -5.148 0.000) 6.320 3.790 ( -5.868 15.720 0.000) 16.779 3.943 ( -11.423 2.673 0.000) 11.732 4.307 ( 11.817 14.819 0.000) 18.954 5.070 ( -11.278 10.030 0.000) 15.092 5.687 ( 14.910 -4.542 -0.000) 15.587 5.751 ( 9.396 2.787 0.000) 9.800 6.219 ( 0.488 -3.985 0.000) 4.015 6.305 ( -2.897 -2.668 0.000) 3.938 11.208 ( 9.435 -15.392 0.000) 18.053 11.502 ( 19.439 -27.194 0.000) 33.427 12.321 ( -29.375 -14.354 0.000) 32.694 12.933 ( -25.694 -34.839 0.000) 43.289 15.692 ( 13.210 28.141 0.000) 31.087 16.109 ( -2.432 20.603 0.000) 20.746 ======================= Grid point 740 (130/140) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 15.117 5.610 0.000) 16.125 2.804 ( -4.438 3.275 0.000) 5.515 3.148 ( 6.636 0.071 0.000) 6.636 3.232 ( -1.096 -4.008 0.000) 4.155 3.694 ( -2.318 12.894 0.000) 13.100 3.745 ( -7.505 6.749 0.000) 10.093 4.562 ( 13.739 12.877 0.000) 18.830 4.828 ( -13.318 11.556 0.000) 17.632 5.889 ( 5.540 -2.972 -0.000) 6.287 5.896 ( 4.431 -0.232 0.000) 4.437 6.230 ( 0.664 -3.062 0.000) 3.133 6.255 ( -2.086 -2.473 0.000) 3.236 11.442 ( 15.304 -12.196 0.000) 19.569 11.812 ( -22.735 -12.558 0.000) 25.973 11.935 ( 24.234 -34.900 0.000) 42.488 12.427 ( -25.969 -36.404 0.000) 44.718 15.899 ( 8.516 26.014 0.000) 27.372 16.033 ( -5.357 23.639 0.000) 24.239 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 11.157 11.157 0.000) 15.778 2.297 ( 14.023 14.023 0.000) 19.831 2.902 ( 4.261 4.261 0.000) 6.026 3.009 ( 1.159 1.159 0.000) 1.639 3.898 ( 10.436 10.436 0.000) 14.759 4.245 ( -3.270 -3.270 0.000) 4.624 4.641 ( 4.594 4.594 0.000) 6.496 4.802 ( 14.243 14.243 0.000) 20.143 5.329 ( 5.371 5.371 0.000) 7.596 5.654 ( 2.104 2.104 0.000) 2.975 6.150 ( -4.198 -4.198 0.000) 5.937 6.366 ( -3.299 -3.299 0.000) 4.666 10.562 ( -6.131 -6.131 0.000) 8.670 11.139 ( -3.260 -3.260 0.000) 4.610 13.144 ( -29.368 -29.368 0.000) 41.533 13.306 ( -26.639 -26.639 0.000) 37.674 15.468 ( 27.295 27.295 0.000) 38.601 16.288 ( 8.564 8.564 0.000) 12.111 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 15.278 13.047 0.000) 20.091 2.593 ( 15.279 9.708 0.000) 18.103 2.969 ( 3.103 0.987 0.000) 3.256 3.056 ( 3.327 -1.265 0.000) 3.559 4.061 ( 4.911 9.481 0.000) 10.677 4.145 ( -6.919 -1.221 0.000) 7.025 4.570 ( -2.742 19.387 0.000) 19.580 5.234 ( 22.099 -2.186 0.000) 22.207 5.396 ( -0.918 8.671 0.000) 8.719 5.691 ( 3.833 4.385 0.000) 5.825 6.114 ( 0.207 -4.832 0.000) 4.837 6.305 ( -2.918 -3.019 0.000) 4.199 10.557 ( 5.244 -18.547 0.000) 19.274 11.105 ( 0.272 -6.368 0.000) 6.374 12.547 ( -30.522 -23.363 0.000) 38.438 12.788 ( -27.132 -32.041 0.000) 41.985 15.909 ( 18.208 24.398 0.000) 30.443 16.419 ( 4.781 13.005 0.000) 13.856 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 16.316 12.248 0.000) 20.402 2.846 ( 9.310 7.324 0.000) 11.846 3.036 ( 4.200 -0.146 0.000) 4.203 3.122 ( 3.025 -2.731 0.000) 4.075 3.991 ( -8.100 1.682 0.000) 8.273 4.044 ( -5.778 9.585 0.000) 11.192 4.629 ( 8.363 17.457 0.000) 19.357 5.283 ( -9.253 11.516 0.000) 14.773 5.608 ( 15.931 -2.727 0.000) 16.163 5.811 ( 6.827 3.025 0.000) 7.467 6.134 ( 1.429 -4.373 0.000) 4.601 6.252 ( -2.590 -2.705 0.000) 3.745 10.750 ( 14.149 -25.661 0.000) 29.303 11.166 ( 6.350 -11.707 0.000) 13.318 11.985 ( -26.841 -19.943 0.000) 33.439 12.253 ( -27.464 -34.113 0.000) 43.795 16.192 ( 11.300 22.648 0.000) 25.311 16.473 ( 0.836 16.436 0.000) 16.457 ======================= Grid point 766 (134/140) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 12.432 9.828 0.000) 15.847 2.910 ( -2.703 7.157 0.000) 7.651 3.129 ( 3.935 -1.092 0.000) 4.084 3.160 ( 0.548 -2.911 0.000) 2.963 3.875 ( -2.477 5.522 0.000) 6.053 3.915 ( -5.736 8.747 0.000) 10.460 4.838 ( 12.025 15.098 0.000) 19.302 5.073 ( -11.795 13.365 0.000) 17.826 5.842 ( 7.780 -1.505 0.000) 7.924 5.902 ( 1.465 0.948 0.000) 1.744 6.162 ( 1.569 -3.775 0.000) 4.088 6.202 ( -2.467 -2.865 0.000) 3.780 11.088 ( 19.901 -24.951 0.000) 31.916 11.368 ( 14.783 -21.071 0.000) 25.739 11.504 ( -22.788 -19.613 0.000) 30.066 11.746 ( -23.658 -31.661 0.000) 39.524 16.363 ( 6.550 21.078 0.000) 22.073 16.454 ( -2.839 19.089 0.000) 19.299 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 15.099 15.099 0.000) 21.354 2.810 ( 11.852 11.852 0.000) 16.761 2.992 ( 1.618 1.618 0.000) 2.288 3.059 ( 1.333 1.333 0.000) 1.886 4.091 ( -4.287 -4.287 0.000) 6.062 4.188 ( 2.678 2.678 0.000) 3.787 4.823 ( 6.754 6.754 0.000) 9.551 5.329 ( 12.424 12.424 0.000) 17.570 5.543 ( 4.346 4.346 0.000) 6.146 5.746 ( 2.481 2.481 0.000) 3.508 6.057 ( -0.641 -0.641 0.000) 0.906 6.250 ( -2.591 -2.591 0.000) 3.665 10.321 ( -5.464 -5.464 0.000) 7.727 11.000 ( -4.099 -4.099 0.000) 5.797 12.057 ( -26.041 -26.041 0.000) 36.827 12.186 ( -29.908 -29.908 0.000) 42.297 16.307 ( 16.611 16.611 0.000) 23.492 16.627 ( 8.267 8.267 0.000) 11.692 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 14.387 13.645 0.000) 19.828 3.006 ( 5.477 7.414 0.000) 9.217 3.049 ( 5.924 2.875 0.000) 6.585 3.095 ( 1.987 -0.180 -0.000) 1.995 3.993 ( -5.021 -1.535 0.000) 5.250 4.152 ( -5.692 1.495 0.000) 5.885 4.949 ( 7.940 14.623 0.000) 16.640 5.505 ( -6.758 10.849 0.000) 12.781 5.613 ( 14.343 3.762 0.000) 14.828 5.846 ( 6.522 -0.040 0.000) 6.522 6.067 ( 0.848 -2.033 0.000) 2.203 6.201 ( -2.606 -2.564 0.000) 3.657 10.345 ( 7.661 -14.911 0.000) 16.764 10.961 ( 0.467 -9.475 0.000) 9.486 11.560 ( -25.663 -23.282 0.000) 34.650 11.633 ( -25.369 -29.077 0.000) 38.589 16.564 ( 10.119 15.638 0.000) 18.626 16.741 ( 3.556 11.026 0.000) 11.585 ======================= Grid point 792 (137/140) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 9.325 11.003 0.000) 14.423 3.049 ( 0.001 5.292 0.000) 5.292 3.127 ( 1.370 -0.353 -0.000) 1.415 3.142 ( 1.240 4.027 0.000) 4.213 3.938 ( 0.429 0.811 0.000) 0.917 4.017 ( -6.782 1.778 0.000) 7.011 5.133 ( 10.445 14.774 0.000) 18.093 5.336 ( -10.003 13.271 0.000) 16.619 5.843 ( 8.701 1.701 0.000) 8.866 5.930 ( 0.409 1.572 0.000) 1.624 6.087 ( 1.914 -3.821 0.000) 4.274 6.144 ( -3.254 -3.144 0.000) 4.525 10.606 ( 18.645 -21.508 0.000) 28.464 11.032 ( 7.122 -15.390 0.000) 16.958 11.044 ( -25.649 -24.910 0.000) 35.755 11.246 ( -15.092 -21.297 0.000) 26.102 16.710 ( 5.102 14.613 0.000) 15.478 16.767 ( -0.802 13.126 0.000) 13.150 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( 12.399 12.399 -0.000) 17.535 3.065 ( 2.036 2.036 0.000) 2.879 3.105 ( 0.978 0.978 0.000) 1.383 3.194 ( 7.639 7.639 -0.000) 10.803 3.944 ( -2.922 -2.922 0.000) 4.132 4.113 ( -4.859 -4.859 0.000) 6.872 5.195 ( 11.209 11.209 0.000) 15.852 5.658 ( 2.066 2.066 0.000) 2.922 5.743 ( 8.571 8.571 0.000) 12.121 5.836 ( 2.009 2.009 0.000) 2.841 6.051 ( -0.393 -0.393 0.000) 0.555 6.148 ( -3.078 -3.078 0.000) 4.353 10.189 ( -0.957 -0.957 0.000) 1.353 10.809 ( -5.682 -5.682 0.000) 8.036 11.083 ( -25.093 -25.093 0.000) 35.486 11.156 ( -19.527 -19.527 0.000) 27.616 16.805 ( 9.333 9.333 0.000) 13.199 16.903 ( 5.698 5.698 0.000) 8.058 ======================= Grid point 818 (139/140) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 1.416 1.624 -0.000) 2.154 3.114 ( 0.259 1.850 0.000) 1.868 3.194 ( 8.286 9.094 0.000) 12.302 3.280 ( 0.217 7.887 -0.000) 7.890 3.917 ( 1.196 -2.426 0.000) 2.704 3.996 ( -6.120 -3.346 0.000) 6.975 5.400 ( 9.954 12.528 0.000) 16.001 5.577 ( -7.773 11.059 0.000) 13.517 5.901 ( 6.706 3.925 -0.000) 7.770 5.937 ( 4.963 -1.867 0.000) 5.303 6.029 ( -1.508 -1.382 0.000) 2.045 6.076 ( -4.328 -4.062 0.000) 5.936 10.300 ( 11.917 -9.466 0.000) 15.220 10.628 ( -20.939 -17.222 0.000) 27.111 10.759 ( 1.084 -12.144 0.000) 12.192 10.866 ( -10.129 -17.485 0.000) 20.207 16.934 ( 4.033 8.498 0.000) 9.406 16.966 ( 0.771 7.326 0.000) 7.366 ======================= Grid point 844 (140/140) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 0.856 0.856 0.000) 1.211 3.131 ( 0.349 0.349 0.000) 0.493 3.355 ( 6.126 6.126 0.000) 8.664 3.394 ( 2.599 2.599 0.000) 3.676 3.876 ( -0.677 -0.677 0.000) 0.957 3.914 ( -4.115 -4.115 0.000) 5.820 5.615 ( 9.345 9.345 0.000) 13.216 5.724 ( 1.144 1.144 0.000) 1.617 5.892 ( 0.770 0.770 -0.000) 1.089 5.975 ( 3.118 3.118 0.000) 4.409 5.982 ( -5.486 -5.486 -0.000) 7.759 6.016 ( -0.962 -0.962 0.000) 1.360 10.236 ( 2.501 2.501 0.000) 3.537 10.367 ( -10.114 -10.114 0.000) 14.304 10.586 ( -4.768 -4.768 0.000) 6.742 10.608 ( -7.638 -7.638 0.000) 10.801 17.046 ( 3.072 3.072 0.000) 4.345 17.056 ( 2.023 2.023 0.000) 2.861 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24336 10.0 546.283 546.283 687.217 0.000 0.000 0.000 3/24336 20.0 259.228 259.228 139.654 0.000 0.000 0.000 3/24336 30.0 123.550 123.550 48.913 0.000 0.000 0.000 3/24336 40.0 72.698 72.698 25.254 0.000 0.000 0.000 3/24336 50.0 49.942 49.942 16.127 0.000 0.000 0.000 3/24336 60.0 38.081 38.081 11.683 0.000 0.000 0.000 3/24336 70.0 31.069 31.069 9.157 0.000 0.000 0.000 3/24336 80.0 26.490 26.490 7.555 0.000 0.000 0.000 3/24336 90.0 23.263 23.263 6.455 0.000 0.000 0.000 3/24336 100.0 20.852 20.852 5.652 0.000 0.000 0.000 3/24336 110.0 18.967 18.967 5.041 0.000 0.000 0.000 3/24336 120.0 17.444 17.444 4.558 0.000 0.000 0.000 3/24336 130.0 16.179 16.179 4.167 0.000 0.000 0.000 3/24336 140.0 15.107 15.107 3.843 0.000 0.000 0.000 3/24336 150.0 14.183 14.183 3.569 0.000 0.000 0.000 3/24336 160.0 13.375 13.375 3.335 0.000 0.000 0.000 3/24336 170.0 12.662 12.662 3.131 0.000 0.000 0.000 3/24336 180.0 12.026 12.026 2.953 0.000 0.000 0.000 3/24336 190.0 11.454 11.454 2.795 0.000 0.000 0.000 3/24336 200.0 10.936 10.936 2.654 0.000 0.000 0.000 3/24336 210.0 10.464 10.464 2.527 0.000 0.000 0.000 3/24336 220.0 10.033 10.033 2.412 0.000 0.000 0.000 3/24336 230.0 9.637 9.637 2.308 0.000 0.000 0.000 3/24336 240.0 9.271 9.271 2.213 0.000 0.000 0.000 3/24336 250.0 8.932 8.932 2.125 0.000 0.000 0.000 3/24336 260.0 8.617 8.617 2.045 0.000 0.000 0.000 3/24336 270.0 8.324 8.324 1.970 0.000 0.000 0.000 3/24336 280.0 8.050 8.050 1.901 0.000 0.000 0.000 3/24336 290.0 7.794 7.794 1.837 0.000 0.000 0.000 3/24336 300.0 7.553 7.553 1.777 0.000 0.000 0.000 3/24336 310.0 7.326 7.326 1.720 0.000 0.000 0.000 3/24336 320.0 7.113 7.113 1.668 0.000 0.000 0.000 3/24336 330.0 6.912 6.912 1.618 0.000 0.000 0.000 3/24336 340.0 6.721 6.721 1.571 0.000 0.000 0.000 3/24336 350.0 6.541 6.541 1.527 0.000 0.000 0.000 3/24336 360.0 6.370 6.370 1.486 0.000 0.000 0.000 3/24336 370.0 6.208 6.208 1.447 0.000 0.000 0.000 3/24336 380.0 6.053 6.053 1.409 0.000 0.000 0.000 3/24336 390.0 5.907 5.907 1.374 0.000 0.000 0.000 3/24336 400.0 5.767 5.767 1.340 0.000 0.000 0.000 3/24336 410.0 5.633 5.633 1.308 0.000 0.000 0.000 3/24336 420.0 5.505 5.505 1.277 0.000 0.000 0.000 3/24336 430.0 5.383 5.383 1.248 0.000 0.000 0.000 3/24336 440.0 5.266 5.266 1.220 0.000 0.000 0.000 3/24336 450.0 5.155 5.155 1.194 0.000 0.000 0.000 3/24336 460.0 5.047 5.047 1.168 0.000 0.000 0.000 3/24336 470.0 4.944 4.944 1.144 0.000 0.000 0.000 3/24336 480.0 4.845 4.845 1.120 0.000 0.000 0.000 3/24336 490.0 4.750 4.750 1.098 0.000 0.000 0.000 3/24336 500.0 4.659 4.659 1.076 0.000 0.000 0.000 3/24336 510.0 4.571 4.571 1.056 0.000 0.000 0.000 3/24336 520.0 4.486 4.486 1.036 0.000 0.000 0.000 3/24336 530.0 4.404 4.404 1.016 0.000 0.000 0.000 3/24336 540.0 4.326 4.326 0.998 0.000 0.000 0.000 3/24336 550.0 4.250 4.250 0.980 0.000 0.000 0.000 3/24336 560.0 4.176 4.176 0.963 0.000 0.000 0.000 3/24336 570.0 4.105 4.105 0.946 0.000 0.000 0.000 3/24336 580.0 4.037 4.037 0.930 0.000 0.000 0.000 3/24336 590.0 3.970 3.970 0.914 0.000 0.000 0.000 3/24336 600.0 3.906 3.906 0.899 0.000 0.000 0.000 3/24336 610.0 3.844 3.844 0.885 0.000 0.000 0.000 3/24336 620.0 3.783 3.783 0.871 0.000 0.000 0.000 3/24336 630.0 3.725 3.725 0.857 0.000 0.000 0.000 3/24336 640.0 3.668 3.668 0.844 0.000 0.000 0.000 3/24336 650.0 3.613 3.613 0.831 0.000 0.000 0.000 3/24336 660.0 3.560 3.560 0.819 0.000 0.000 0.000 3/24336 670.0 3.508 3.508 0.807 0.000 0.000 0.000 3/24336 680.0 3.458 3.458 0.795 0.000 0.000 0.000 3/24336 690.0 3.409 3.409 0.784 0.000 0.000 0.000 3/24336 700.0 3.361 3.361 0.772 0.000 0.000 0.000 3/24336 710.0 3.315 3.315 0.762 0.000 0.000 0.000 3/24336 720.0 3.270 3.270 0.751 0.000 0.000 0.000 3/24336 730.0 3.226 3.226 0.741 0.000 0.000 0.000 3/24336 740.0 3.183 3.183 0.731 0.000 0.000 0.000 3/24336 750.0 3.142 3.142 0.722 0.000 0.000 0.000 3/24336 760.0 3.101 3.101 0.712 0.000 0.000 0.000 3/24336 770.0 3.062 3.062 0.703 0.000 0.000 0.000 3/24336 780.0 3.023 3.023 0.694 0.000 0.000 0.000 3/24336 790.0 2.986 2.986 0.685 0.000 0.000 0.000 3/24336 800.0 2.949 2.949 0.677 0.000 0.000 0.000 3/24336 810.0 2.913 2.913 0.669 0.000 0.000 0.000 3/24336 820.0 2.878 2.878 0.661 0.000 0.000 0.000 3/24336 830.0 2.844 2.844 0.653 0.000 0.000 0.000 3/24336 840.0 2.811 2.811 0.645 0.000 0.000 0.000 3/24336 850.0 2.779 2.779 0.637 0.000 0.000 0.000 3/24336 860.0 2.747 2.747 0.630 0.000 0.000 0.000 3/24336 870.0 2.716 2.716 0.623 0.000 0.000 0.000 3/24336 880.0 2.685 2.685 0.616 0.000 0.000 0.000 3/24336 890.0 2.656 2.656 0.609 0.000 0.000 0.000 3/24336 900.0 2.627 2.627 0.602 0.000 0.000 0.000 3/24336 910.0 2.598 2.598 0.596 0.000 0.000 0.000 3/24336 920.0 2.570 2.570 0.589 0.000 0.000 0.000 3/24336 930.0 2.543 2.543 0.583 0.000 0.000 0.000 3/24336 940.0 2.517 2.517 0.577 0.000 0.000 0.000 3/24336 950.0 2.490 2.490 0.571 0.000 0.000 0.000 3/24336 960.0 2.465 2.465 0.565 0.000 0.000 0.000 3/24336 970.0 2.440 2.440 0.559 0.000 0.000 0.000 3/24336 980.0 2.415 2.415 0.554 0.000 0.000 0.000 3/24336 990.0 2.391 2.391 0.548 0.000 0.000 0.000 3/24336 1000.0 2.368 2.368 0.543 0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13138.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|