----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:42:04]------------------------- 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 3.863027900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.863027900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575013170000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.50000000000000 0.16880905737379 88.906 2 Y 0.50000000000000 0.00000000000000 0.83119094262621 88.906 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *5 Cl 0.00000000000000 0.50000000000000 0.62694022241215 35.453 6 Cl 0.50000000000000 0.00000000000000 0.37305977758785 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.863027900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.863027900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575013170000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.50000000000000 0.16880905737379 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.83119094262621 88.906 > 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 0.00000000000000 0.50000000000000 0.62694022241215 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.37305977758785 35.453 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.589083700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.589083700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.150026340000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.16666666666667 0.08440452868689 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.08440452868689 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.08440452868689 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.08440452868689 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.08440452868689 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.08440452868689 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.08440452868689 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.08440452868689 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.08440452868689 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.58440452868689 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.58440452868689 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.58440452868689 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.58440452868689 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.58440452868689 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.58440452868689 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.58440452868689 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.58440452868689 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.58440452868689 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.41559547131311 88.906 > 2 20 Y 0.50000000000000 0.00000000000000 0.41559547131311 88.906 > 2 21 Y 0.83333333333333 0.00000000000000 0.41559547131311 88.906 > 2 22 Y 0.16666666666667 0.33333333333333 0.41559547131311 88.906 > 2 23 Y 0.50000000000000 0.33333333333333 0.41559547131311 88.906 > 2 24 Y 0.83333333333333 0.33333333333333 0.41559547131311 88.906 > 2 25 Y 0.16666666666667 0.66666666666667 0.41559547131311 88.906 > 2 26 Y 0.50000000000000 0.66666666666667 0.41559547131311 88.906 > 2 27 Y 0.83333333333333 0.66666666666667 0.41559547131311 88.906 > 2 28 Y 0.16666666666667 0.00000000000000 0.91559547131311 88.906 > 2 29 Y 0.50000000000000 0.00000000000000 0.91559547131311 88.906 > 2 30 Y 0.83333333333333 0.00000000000000 0.91559547131311 88.906 > 2 31 Y 0.16666666666667 0.33333333333333 0.91559547131311 88.906 > 2 32 Y 0.50000000000000 0.33333333333333 0.91559547131311 88.906 > 2 33 Y 0.83333333333333 0.33333333333333 0.91559547131311 88.906 > 2 34 Y 0.16666666666667 0.66666666666667 0.91559547131311 88.906 > 2 35 Y 0.50000000000000 0.66666666666667 0.91559547131311 88.906 > 2 36 Y 0.83333333333333 0.66666666666667 0.91559547131311 88.906 > 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 0.00000000000000 0.16666666666667 0.31347011120607 35.453 > 5 74 Cl 0.33333333333333 0.16666666666667 0.31347011120607 35.453 > 5 75 Cl 0.66666666666667 0.16666666666667 0.31347011120607 35.453 > 5 76 Cl 0.00000000000000 0.50000000000000 0.31347011120607 35.453 > 5 77 Cl 0.33333333333333 0.50000000000000 0.31347011120607 35.453 > 5 78 Cl 0.66666666666667 0.50000000000000 0.31347011120607 35.453 > 5 79 Cl 0.00000000000000 0.83333333333333 0.31347011120607 35.453 > 5 80 Cl 0.33333333333333 0.83333333333333 0.31347011120607 35.453 > 5 81 Cl 0.66666666666667 0.83333333333333 0.31347011120607 35.453 > 5 82 Cl 0.00000000000000 0.16666666666667 0.81347011120607 35.453 > 5 83 Cl 0.33333333333333 0.16666666666667 0.81347011120607 35.453 > 5 84 Cl 0.66666666666667 0.16666666666667 0.81347011120607 35.453 > 5 85 Cl 0.00000000000000 0.50000000000000 0.81347011120607 35.453 > 5 86 Cl 0.33333333333333 0.50000000000000 0.81347011120607 35.453 > 5 87 Cl 0.66666666666667 0.50000000000000 0.81347011120607 35.453 > 5 88 Cl 0.00000000000000 0.83333333333333 0.81347011120607 35.453 > 5 89 Cl 0.33333333333333 0.83333333333333 0.81347011120607 35.453 > 5 90 Cl 0.66666666666667 0.83333333333333 0.81347011120607 35.453 > 5 91 Cl 0.16666666666667 0.00000000000000 0.18652988879393 35.453 > 6 92 Cl 0.50000000000000 0.00000000000000 0.18652988879393 35.453 > 6 93 Cl 0.83333333333333 0.00000000000000 0.18652988879393 35.453 > 6 94 Cl 0.16666666666667 0.33333333333333 0.18652988879393 35.453 > 6 95 Cl 0.50000000000000 0.33333333333333 0.18652988879393 35.453 > 6 96 Cl 0.83333333333333 0.33333333333333 0.18652988879393 35.453 > 6 97 Cl 0.16666666666667 0.66666666666667 0.18652988879393 35.453 > 6 98 Cl 0.50000000000000 0.66666666666667 0.18652988879393 35.453 > 6 99 Cl 0.83333333333333 0.66666666666667 0.18652988879393 35.453 > 6 100 Cl 0.16666666666667 0.00000000000000 0.68652988879393 35.453 > 6 101 Cl 0.50000000000000 0.00000000000000 0.68652988879393 35.453 > 6 102 Cl 0.83333333333333 0.00000000000000 0.68652988879393 35.453 > 6 103 Cl 0.16666666666667 0.33333333333333 0.68652988879393 35.453 > 6 104 Cl 0.50000000000000 0.33333333333333 0.68652988879393 35.453 > 6 105 Cl 0.83333333333333 0.33333333333333 0.68652988879393 35.453 > 6 106 Cl 0.16666666666667 0.66666666666667 0.68652988879393 35.453 > 6 107 Cl 0.50000000000000 0.66666666666667 0.68652988879393 35.453 > 6 108 Cl 0.83333333333333 0.66666666666667 0.68652988879393 35.453 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5154442 0.0000000 0.0000000 0.0000000 4.5154442 0.0000000 0.0000000 0.0000000 4.2479526 -------------------------- Born effective charges -------------------------- 1 Y 4.1226328 0.0000000 0.0000000 0.0000000 4.1226328 0.0000000 0.0000000 0.0000000 3.5115852 2 Y 4.1226328 0.0000000 0.0000000 0.0000000 4.1226328 0.0000000 0.0000000 0.0000000 3.5115852 3 O -2.7690157 0.0000000 0.0000000 0.0000000 -2.7690157 0.0000000 0.0000000 0.0000000 -2.1191721 4 O -2.7690157 0.0000000 0.0000000 0.0000000 -2.7690157 0.0000000 0.0000000 0.0000000 -2.1191721 5 Cl -1.3536170 0.0000000 0.0000000 0.0000000 -1.3536170 0.0000000 0.0000000 0.0000000 -1.3924132 6 Cl -1.3536170 0.0000000 0.0000000 0.0000000 -1.3536170 0.0000000 0.0000000 0.0000000 -1.3924132 ---------------------------------------------------------------------------- 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: 262 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: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.139 --------------------------------- 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: 262 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 06:42:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:42:08]------------------------- 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 3.863027900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.863027900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575013170000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.50000000000000 0.16880905737379 88.906 2 Y 0.50000000000000 0.00000000000000 0.83119094262621 88.906 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Cl 0.00000000000000 0.50000000000000 0.62694022241215 35.453 6 Cl 0.50000000000000 0.00000000000000 0.37305977758785 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.589083700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.589083700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.150026340000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.16666666666667 0.08440452868689 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.08440452868689 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.08440452868689 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.08440452868689 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.08440452868689 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.08440452868689 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.08440452868689 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.08440452868689 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.08440452868689 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.58440452868689 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.58440452868689 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.58440452868689 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.58440452868689 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.58440452868689 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.58440452868689 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.58440452868689 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.58440452868689 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.58440452868689 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.41559547131311 88.906 > 19 20 Y 0.50000000000000 0.00000000000000 0.41559547131311 88.906 > 19 21 Y 0.83333333333333 0.00000000000000 0.41559547131311 88.906 > 19 22 Y 0.16666666666667 0.33333333333333 0.41559547131311 88.906 > 19 23 Y 0.50000000000000 0.33333333333333 0.41559547131311 88.906 > 19 24 Y 0.83333333333333 0.33333333333333 0.41559547131311 88.906 > 19 25 Y 0.16666666666667 0.66666666666667 0.41559547131311 88.906 > 19 26 Y 0.50000000000000 0.66666666666667 0.41559547131311 88.906 > 19 27 Y 0.83333333333333 0.66666666666667 0.41559547131311 88.906 > 19 28 Y 0.16666666666667 0.00000000000000 0.91559547131311 88.906 > 19 29 Y 0.50000000000000 0.00000000000000 0.91559547131311 88.906 > 19 30 Y 0.83333333333333 0.00000000000000 0.91559547131311 88.906 > 19 31 Y 0.16666666666667 0.33333333333333 0.91559547131311 88.906 > 19 32 Y 0.50000000000000 0.33333333333333 0.91559547131311 88.906 > 19 33 Y 0.83333333333333 0.33333333333333 0.91559547131311 88.906 > 19 34 Y 0.16666666666667 0.66666666666667 0.91559547131311 88.906 > 19 35 Y 0.50000000000000 0.66666666666667 0.91559547131311 88.906 > 19 36 Y 0.83333333333333 0.66666666666667 0.91559547131311 88.906 > 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 0.00000000000000 0.16666666666667 0.31347011120607 35.453 > 73 74 Cl 0.33333333333333 0.16666666666667 0.31347011120607 35.453 > 73 75 Cl 0.66666666666667 0.16666666666667 0.31347011120607 35.453 > 73 76 Cl 0.00000000000000 0.50000000000000 0.31347011120607 35.453 > 73 77 Cl 0.33333333333333 0.50000000000000 0.31347011120607 35.453 > 73 78 Cl 0.66666666666667 0.50000000000000 0.31347011120607 35.453 > 73 79 Cl 0.00000000000000 0.83333333333333 0.31347011120607 35.453 > 73 80 Cl 0.33333333333333 0.83333333333333 0.31347011120607 35.453 > 73 81 Cl 0.66666666666667 0.83333333333333 0.31347011120607 35.453 > 73 82 Cl 0.00000000000000 0.16666666666667 0.81347011120607 35.453 > 73 83 Cl 0.33333333333333 0.16666666666667 0.81347011120607 35.453 > 73 84 Cl 0.66666666666667 0.16666666666667 0.81347011120607 35.453 > 73 85 Cl 0.00000000000000 0.50000000000000 0.81347011120607 35.453 > 73 86 Cl 0.33333333333333 0.50000000000000 0.81347011120607 35.453 > 73 87 Cl 0.66666666666667 0.50000000000000 0.81347011120607 35.453 > 73 88 Cl 0.00000000000000 0.83333333333333 0.81347011120607 35.453 > 73 89 Cl 0.33333333333333 0.83333333333333 0.81347011120607 35.453 > 73 90 Cl 0.66666666666667 0.83333333333333 0.81347011120607 35.453 > 73 91 Cl 0.16666666666667 0.00000000000000 0.18652988879393 35.453 > 91 92 Cl 0.50000000000000 0.00000000000000 0.18652988879393 35.453 > 91 93 Cl 0.83333333333333 0.00000000000000 0.18652988879393 35.453 > 91 94 Cl 0.16666666666667 0.33333333333333 0.18652988879393 35.453 > 91 95 Cl 0.50000000000000 0.33333333333333 0.18652988879393 35.453 > 91 96 Cl 0.83333333333333 0.33333333333333 0.18652988879393 35.453 > 91 97 Cl 0.16666666666667 0.66666666666667 0.18652988879393 35.453 > 91 98 Cl 0.50000000000000 0.66666666666667 0.18652988879393 35.453 > 91 99 Cl 0.83333333333333 0.66666666666667 0.18652988879393 35.453 > 91 100 Cl 0.16666666666667 0.00000000000000 0.68652988879393 35.453 > 91 101 Cl 0.50000000000000 0.00000000000000 0.68652988879393 35.453 > 91 102 Cl 0.83333333333333 0.00000000000000 0.68652988879393 35.453 > 91 103 Cl 0.16666666666667 0.33333333333333 0.68652988879393 35.453 > 91 104 Cl 0.50000000000000 0.33333333333333 0.68652988879393 35.453 > 91 105 Cl 0.83333333333333 0.33333333333333 0.68652988879393 35.453 > 91 106 Cl 0.16666666666667 0.66666666666667 0.68652988879393 35.453 > 91 107 Cl 0.50000000000000 0.66666666666667 0.68652988879393 35.453 > 91 108 Cl 0.83333333333333 0.66666666666667 0.68652988879393 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5154442 0.0000000 0.0000000 0.0000000 4.5154442 0.0000000 0.0000000 0.0000000 4.2479526 -------------------------- Born effective charges -------------------------- 1 Y 4.1226328 0.0000000 0.0000000 0.0000000 4.1226328 0.0000000 0.0000000 0.0000000 3.5115852 2 Y 4.1226328 0.0000000 0.0000000 0.0000000 4.1226328 0.0000000 0.0000000 0.0000000 3.5115852 3 O -2.7690157 0.0000000 0.0000000 0.0000000 -2.7690157 0.0000000 0.0000000 0.0000000 -2.1191721 4 O -2.7690157 0.0000000 0.0000000 0.0000000 -2.7690157 0.0000000 0.0000000 0.0000000 -2.1191721 5 Cl -1.3536170 0.0000000 0.0000000 0.0000000 -1.3536170 0.0000000 0.0000000 0.0000000 -1.3924132 6 Cl -1.3536170 0.0000000 0.0000000 0.0000000 -1.3536170 0.0000000 0.0000000 0.0000000 -1.3924132 ---------------------------------------------------------------------------- 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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 06:42:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:42:13]------------------------- 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 3.863027900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.863027900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575013170000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.50000000000000 0.16880905737379 88.906 2 Y 0.50000000000000 0.00000000000000 0.83119094262621 88.906 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Cl 0.00000000000000 0.50000000000000 0.62694022241215 35.453 6 Cl 0.50000000000000 0.00000000000000 0.37305977758785 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.589083700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.589083700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.150026340000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.16666666666667 0.08440452868689 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.08440452868689 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.08440452868689 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.08440452868689 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.08440452868689 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.08440452868689 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.08440452868689 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.08440452868689 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.08440452868689 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.58440452868689 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.58440452868689 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.58440452868689 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.58440452868689 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.58440452868689 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.58440452868689 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.58440452868689 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.58440452868689 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.58440452868689 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.41559547131311 88.906 > 19 20 Y 0.50000000000000 0.00000000000000 0.41559547131311 88.906 > 19 21 Y 0.83333333333333 0.00000000000000 0.41559547131311 88.906 > 19 22 Y 0.16666666666667 0.33333333333333 0.41559547131311 88.906 > 19 23 Y 0.50000000000000 0.33333333333333 0.41559547131311 88.906 > 19 24 Y 0.83333333333333 0.33333333333333 0.41559547131311 88.906 > 19 25 Y 0.16666666666667 0.66666666666667 0.41559547131311 88.906 > 19 26 Y 0.50000000000000 0.66666666666667 0.41559547131311 88.906 > 19 27 Y 0.83333333333333 0.66666666666667 0.41559547131311 88.906 > 19 28 Y 0.16666666666667 0.00000000000000 0.91559547131311 88.906 > 19 29 Y 0.50000000000000 0.00000000000000 0.91559547131311 88.906 > 19 30 Y 0.83333333333333 0.00000000000000 0.91559547131311 88.906 > 19 31 Y 0.16666666666667 0.33333333333333 0.91559547131311 88.906 > 19 32 Y 0.50000000000000 0.33333333333333 0.91559547131311 88.906 > 19 33 Y 0.83333333333333 0.33333333333333 0.91559547131311 88.906 > 19 34 Y 0.16666666666667 0.66666666666667 0.91559547131311 88.906 > 19 35 Y 0.50000000000000 0.66666666666667 0.91559547131311 88.906 > 19 36 Y 0.83333333333333 0.66666666666667 0.91559547131311 88.906 > 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 0.00000000000000 0.16666666666667 0.31347011120607 35.453 > 73 74 Cl 0.33333333333333 0.16666666666667 0.31347011120607 35.453 > 73 75 Cl 0.66666666666667 0.16666666666667 0.31347011120607 35.453 > 73 76 Cl 0.00000000000000 0.50000000000000 0.31347011120607 35.453 > 73 77 Cl 0.33333333333333 0.50000000000000 0.31347011120607 35.453 > 73 78 Cl 0.66666666666667 0.50000000000000 0.31347011120607 35.453 > 73 79 Cl 0.00000000000000 0.83333333333333 0.31347011120607 35.453 > 73 80 Cl 0.33333333333333 0.83333333333333 0.31347011120607 35.453 > 73 81 Cl 0.66666666666667 0.83333333333333 0.31347011120607 35.453 > 73 82 Cl 0.00000000000000 0.16666666666667 0.81347011120607 35.453 > 73 83 Cl 0.33333333333333 0.16666666666667 0.81347011120607 35.453 > 73 84 Cl 0.66666666666667 0.16666666666667 0.81347011120607 35.453 > 73 85 Cl 0.00000000000000 0.50000000000000 0.81347011120607 35.453 > 73 86 Cl 0.33333333333333 0.50000000000000 0.81347011120607 35.453 > 73 87 Cl 0.66666666666667 0.50000000000000 0.81347011120607 35.453 > 73 88 Cl 0.00000000000000 0.83333333333333 0.81347011120607 35.453 > 73 89 Cl 0.33333333333333 0.83333333333333 0.81347011120607 35.453 > 73 90 Cl 0.66666666666667 0.83333333333333 0.81347011120607 35.453 > 73 91 Cl 0.16666666666667 0.00000000000000 0.18652988879393 35.453 > 91 92 Cl 0.50000000000000 0.00000000000000 0.18652988879393 35.453 > 91 93 Cl 0.83333333333333 0.00000000000000 0.18652988879393 35.453 > 91 94 Cl 0.16666666666667 0.33333333333333 0.18652988879393 35.453 > 91 95 Cl 0.50000000000000 0.33333333333333 0.18652988879393 35.453 > 91 96 Cl 0.83333333333333 0.33333333333333 0.18652988879393 35.453 > 91 97 Cl 0.16666666666667 0.66666666666667 0.18652988879393 35.453 > 91 98 Cl 0.50000000000000 0.66666666666667 0.18652988879393 35.453 > 91 99 Cl 0.83333333333333 0.66666666666667 0.18652988879393 35.453 > 91 100 Cl 0.16666666666667 0.00000000000000 0.68652988879393 35.453 > 91 101 Cl 0.50000000000000 0.00000000000000 0.68652988879393 35.453 > 91 102 Cl 0.83333333333333 0.00000000000000 0.68652988879393 35.453 > 91 103 Cl 0.16666666666667 0.33333333333333 0.68652988879393 35.453 > 91 104 Cl 0.50000000000000 0.33333333333333 0.68652988879393 35.453 > 91 105 Cl 0.83333333333333 0.33333333333333 0.68652988879393 35.453 > 91 106 Cl 0.16666666666667 0.66666666666667 0.68652988879393 35.453 > 91 107 Cl 0.50000000000000 0.66666666666667 0.68652988879393 35.453 > 91 108 Cl 0.83333333333333 0.66666666666667 0.68652988879393 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5154442 0.0000000 0.0000000 0.0000000 4.5154442 0.0000000 0.0000000 0.0000000 4.2479526 -------------------------- Born effective charges -------------------------- 1 Y 4.1226328 0.0000000 0.0000000 0.0000000 4.1226328 0.0000000 0.0000000 0.0000000 3.5115852 2 Y 4.1226328 0.0000000 0.0000000 0.0000000 4.1226328 0.0000000 0.0000000 0.0000000 3.5115852 3 O -2.7690157 0.0000000 0.0000000 0.0000000 -2.7690157 0.0000000 0.0000000 0.0000000 -2.1191721 4 O -2.7690157 0.0000000 0.0000000 0.0000000 -2.7690157 0.0000000 0.0000000 0.0000000 -2.1191721 5 Cl -1.3536170 0.0000000 0.0000000 0.0000000 -1.3536170 0.0000000 0.0000000 0.0000000 -1.3924132 6 Cl -1.3536170 0.0000000 0.0000000 0.0000000 -1.3536170 0.0000000 0.0000000 0.0000000 -1.3924132 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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: 0.90, Number of G-points: 295, 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: 0.00e+00 0.00e+00 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 2.965 ( -0.000 0.000 -0.000) 0.000 2.965 ( -0.000 0.000 -0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 -0.000) 0.000 5.039 ( -0.000 -0.000 0.000) 0.000 5.815 ( 0.000 -0.000 -0.000) 0.000 5.815 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 11.249 ( 0.000 -0.000 0.000) 0.000 11.249 ( 0.000 0.000 0.000) 0.000 11.262 ( 0.000 -0.000 0.000) 0.000 15.013 ( 0.000 0.000 0.000) 0.000 15.616 ( 0.000 0.000 0.000) 0.000 15.616 ( 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: 0.00e+00 0.00e+00 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| 0.463 ( 25.499 0.000 0.000) 25.499 0.758 ( 37.375 0.000 0.000) 37.375 1.173 ( 57.064 0.000 0.000) 57.064 3.039 ( 7.258 0.000 0.000) 7.258 4.255 ( -2.144 0.000 0.000) 2.144 4.607 ( -1.311 0.000 0.000) 1.311 4.816 ( 18.467 0.000 0.000) 18.467 4.978 ( -5.458 0.000 0.000) 5.458 5.780 ( -3.494 0.000 0.000) 3.494 5.858 ( 3.946 0.000 0.000) 3.946 6.409 ( 2.703 0.000 0.000) 2.703 7.510 ( -6.981 0.000 0.000) 6.981 11.260 ( -0.115 0.000 0.000) 0.115 11.325 ( 7.606 0.000 0.000) 7.606 14.802 ( -18.047 0.000 0.000) 18.047 15.566 ( -5.009 0.000 0.000) 5.009 15.735 ( 8.949 0.000 0.000) 8.949 16.158 ( -0.308 0.000 0.000) 0.308 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.027 ( 30.953 0.000 0.000) 30.953 1.477 ( 34.722 0.000 0.000) 34.722 2.228 ( 47.470 0.000 0.000) 47.470 3.241 ( 12.680 0.000 0.000) 12.680 4.224 ( 0.066 0.000 0.000) 0.066 4.567 ( -2.740 0.000 0.000) 2.740 4.820 ( -8.852 0.000 0.000) 8.852 5.317 ( 29.010 0.000 0.000) 29.010 5.677 ( -6.829 0.000 0.000) 6.829 5.955 ( 5.597 0.000 0.000) 5.597 6.482 ( 4.560 0.000 0.000) 4.560 7.315 ( -12.198 0.000 0.000) 12.198 11.263 ( 0.669 0.000 0.000) 0.669 11.548 ( 14.652 0.000 0.000) 14.652 14.373 ( -24.176 0.000 0.000) 24.176 15.417 ( -9.926 0.000 0.000) 9.926 15.899 ( 6.847 0.000 0.000) 6.847 16.144 ( -1.173 0.000 0.000) 1.173 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.678 ( 33.922 0.000 0.000) 33.922 2.135 ( 31.220 0.000 0.000) 31.220 3.001 ( 28.892 0.000 0.000) 28.892 3.526 ( 15.447 0.000 0.000) 15.447 4.299 ( 7.845 0.000 0.000) 7.845 4.496 ( -4.461 0.000 0.000) 4.461 4.632 ( -9.810 0.000 0.000) 9.810 5.510 ( -9.827 0.000 0.000) 9.827 5.878 ( 21.714 0.000 0.000) 21.714 6.112 ( 14.275 0.000 0.000) 14.275 6.593 ( 6.798 0.000 0.000) 6.798 7.045 ( -14.316 0.000 0.000) 14.316 11.296 ( 2.961 0.000 0.000) 2.961 11.901 ( 20.538 0.000 0.000) 20.538 13.861 ( -26.854 0.000 0.000) 26.854 15.172 ( -14.634 0.000 0.000) 14.634 15.998 ( 3.028 0.000 0.000) 3.028 16.109 ( -2.398 0.000 0.000) 2.398 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.360 ( 34.185 0.000 0.000) 34.185 2.719 ( 27.463 0.000 0.000) 27.463 3.396 ( 13.022 0.000 0.000) 13.022 3.841 ( 15.958 0.000 0.000) 15.958 4.385 ( -6.744 0.000 0.000) 6.744 4.437 ( -9.702 0.000 0.000) 9.702 4.478 ( 7.036 0.000 0.000) 7.036 5.289 ( -12.258 0.000 0.000) 12.258 6.077 ( 4.785 0.000 0.000) 4.785 6.583 ( 25.763 0.000 0.000) 25.763 6.730 ( -3.485 0.000 0.000) 3.485 6.806 ( 1.468 0.000 0.000) 1.468 11.392 ( 6.925 0.000 0.000) 6.925 12.354 ( 24.717 0.000 0.000) 24.717 13.317 ( -27.453 0.000 0.000) 27.453 14.837 ( -18.974 0.000 0.000) 18.974 16.024 ( -0.205 0.000 0.000) 0.205 16.052 ( -3.110 0.000 0.000) 3.110 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.021 ( 31.678 0.000 0.000) 31.678 3.227 ( 23.482 0.000 0.000) 23.482 3.601 ( 8.658 0.000 0.000) 8.658 4.154 ( 15.358 0.000 0.000) 15.358 4.221 ( -9.944 0.000 0.000) 9.944 4.250 ( -8.891 0.000 0.000) 8.891 4.487 ( -6.799 0.000 0.000) 6.799 5.028 ( -13.842 0.000 0.000) 13.842 6.158 ( 3.792 0.000 0.000) 3.792 6.522 ( -10.004 0.000 0.000) 10.004 7.022 ( 17.332 0.000 0.000) 17.332 7.031 ( 12.834 0.000 0.000) 12.834 11.581 ( 12.210 0.000 0.000) 12.210 12.781 ( -26.124 0.000 0.000) 26.124 12.872 ( 26.885 0.000 0.000) 26.885 14.420 ( -22.714 0.000 0.000) 22.714 15.994 ( -2.509 0.000 0.000) 2.509 16.001 ( -1.765 0.000 0.000) 1.765 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.583 ( 22.444 0.000 0.000) 22.444 3.651 ( 19.015 0.000 0.000) 19.015 3.745 ( 4.366 0.000 0.000) 4.366 3.982 ( -14.220 0.000 0.000) 14.220 4.104 ( -3.922 0.000 0.000) 3.922 4.242 ( -15.261 0.000 0.000) 15.261 4.453 ( 14.769 0.000 0.000) 14.769 4.745 ( -14.492 0.000 0.000) 14.492 6.240 ( 4.723 0.000 0.000) 4.723 6.355 ( -6.927 0.000 0.000) 6.927 7.236 ( 6.388 0.000 0.000) 6.388 7.250 ( 5.348 0.000 0.000) 5.348 11.881 ( 17.926 0.000 0.000) 17.926 12.290 ( -22.860 0.000 0.000) 22.860 13.412 ( 27.064 0.000 0.000) 27.064 13.938 ( -25.541 0.000 0.000) 25.541 15.961 ( -0.669 0.000 0.000) 0.669 15.968 ( -1.248 0.000 0.000) 1.248 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.669 ( 18.964 18.964 0.000) 26.820 0.981 ( 24.208 24.208 0.000) 34.235 1.667 ( 38.368 38.368 0.000) 54.260 2.903 ( -2.981 -2.981 0.000) 4.216 4.424 ( 6.880 6.880 0.000) 9.730 4.761 ( 6.238 6.238 0.000) 8.822 4.842 ( 10.734 10.734 0.000) 15.180 4.907 ( -6.391 -6.391 0.000) 9.039 5.803 ( -0.627 -0.627 0.000) 0.887 5.851 ( 1.780 1.780 0.000) 2.518 6.442 ( 3.201 3.201 0.000) 4.527 7.445 ( -6.356 -6.356 0.000) 8.989 11.164 ( -2.846 -2.846 0.000) 4.025 11.282 ( -0.350 -0.350 0.000) 0.495 14.652 ( -14.332 -14.332 0.000) 20.268 15.409 ( -10.425 -10.425 0.000) 14.743 15.900 ( 10.547 10.547 0.000) 14.915 16.284 ( 5.994 5.994 0.000) 8.477 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.154 ( 28.600 12.756 0.000) 31.316 1.572 ( 32.092 10.769 0.000) 33.851 2.466 ( 38.577 21.220 0.000) 44.028 2.973 ( 8.930 -16.981 0.000) 19.186 4.496 ( 2.245 17.573 0.000) 17.716 4.731 ( -8.704 -5.800 0.000) 10.460 4.745 ( -4.450 13.953 0.000) 14.645 5.309 ( 28.813 -0.301 0.000) 28.814 5.724 ( -6.035 3.753 0.000) 7.107 5.942 ( 5.870 -0.956 0.000) 5.947 6.528 ( 5.297 4.584 0.000) 7.005 7.268 ( -11.087 -4.613 0.000) 12.008 11.224 ( 4.607 -7.466 0.000) 8.773 11.316 ( 6.865 -12.284 0.000) 14.072 14.274 ( -22.623 -9.917 0.000) 24.702 15.180 ( -12.852 -18.259 0.000) 22.329 16.090 ( 8.058 13.703 0.000) 15.896 16.347 ( 0.977 15.301 0.000) 15.332 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.771 ( 32.663 9.477 0.000) 34.011 2.200 ( 30.370 6.664 0.000) 31.092 3.037 ( 16.194 -3.829 0.000) 16.640 3.307 ( 25.443 -6.339 0.000) 26.221 4.518 ( -11.318 -10.059 0.000) 15.142 4.561 ( 4.520 17.773 0.000) 18.339 4.662 ( -4.979 15.216 0.000) 16.010 5.574 ( -8.832 5.357 0.000) 10.330 5.869 ( 22.002 -0.700 0.000) 22.013 6.103 ( 14.201 -0.617 0.000) 14.215 6.652 ( 7.365 6.002 0.000) 9.501 7.022 ( -13.017 -2.186 0.000) 13.199 11.276 ( 2.655 -1.950 0.000) 3.294 11.595 ( 18.729 -25.764 0.000) 31.852 13.782 ( -26.282 -7.982 0.000) 27.468 14.887 ( -16.752 -23.534 0.000) 28.888 16.214 ( 4.426 16.733 0.000) 17.308 16.342 ( -1.227 19.598 0.000) 19.637 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.432 ( 33.191 7.279 0.000) 33.979 2.765 ( 26.000 3.797 0.000) 26.275 3.292 ( 11.914 -11.930 0.000) 16.860 3.780 ( 19.923 0.994 0.000) 19.948 4.289 ( -11.561 -12.240 0.000) 16.836 4.543 ( -7.106 13.728 0.000) 15.458 4.647 ( 2.756 11.992 0.000) 12.305 5.375 ( -11.087 7.165 0.000) 13.201 6.076 ( 5.058 -0.085 0.000) 5.059 6.572 ( 25.797 -0.860 0.000) 25.811 6.753 ( -9.960 1.294 0.000) 10.044 6.847 ( 8.601 5.102 0.000) 10.000 11.362 ( 6.355 -2.951 0.000) 7.007 12.021 ( 23.557 -29.389 0.000) 37.665 13.246 ( -27.138 -7.149 0.000) 28.064 14.513 ( -20.717 -27.499 0.000) 34.429 16.269 ( 1.179 19.678 0.000) 19.713 16.306 ( -2.137 22.027 0.000) 22.131 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.073 ( 30.644 5.296 0.000) 31.098 3.219 ( 19.200 -3.453 0.000) 19.508 3.549 ( 14.385 -3.975 0.000) 14.924 4.061 ( -11.281 -14.517 0.000) 18.385 4.088 ( 10.254 -0.254 0.000) 10.257 4.376 ( -9.786 12.274 0.000) 15.698 4.638 ( -2.810 10.253 0.000) 10.632 5.138 ( -12.570 9.054 0.000) 15.491 6.162 ( 4.041 0.393 0.000) 4.060 6.538 ( -9.824 1.510 0.000) 9.939 7.014 ( 17.626 -0.610 0.000) 17.637 7.076 ( 11.671 4.396 0.000) 12.471 11.540 ( 11.678 -4.099 0.000) 12.377 12.517 ( 25.947 -31.543 0.000) 40.844 12.715 ( -25.815 -6.542 0.000) 26.631 14.067 ( -23.913 -30.557 0.000) 38.801 16.265 ( -1.719 23.639 0.000) 23.701 16.270 ( -0.743 22.236 0.000) 22.248 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.533 ( 12.745 -10.322 0.000) 16.401 3.601 ( 17.610 2.309 0.000) 17.761 3.857 ( 15.566 4.998 0.000) 16.349 3.867 ( -4.147 -15.957 0.000) 16.487 4.087 ( -11.429 -2.834 0.000) 11.775 4.149 ( -13.006 11.064 0.000) 17.075 4.664 ( 7.727 12.877 0.000) 15.018 4.884 ( -12.638 10.900 0.000) 16.690 6.249 ( 5.016 0.905 0.000) 5.097 6.369 ( -7.162 1.436 0.000) 7.304 7.252 ( 6.032 0.283 0.000) 6.039 7.256 ( 5.250 2.031 0.000) 5.629 11.831 ( 17.487 -5.075 0.000) 18.208 12.231 ( -22.497 -5.873 0.000) 23.251 13.043 ( 26.621 -32.675 0.000) 42.146 13.569 ( -25.920 -32.393 0.000) 41.487 16.244 ( -0.332 24.377 0.000) 24.379 16.251 ( -0.887 23.922 0.000) 23.939 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.522 ( 23.485 23.485 0.000) 33.213 1.912 ( 22.258 22.258 0.000) 31.477 2.748 ( -4.349 -4.349 0.000) 6.150 2.972 ( 27.064 27.064 0.000) 38.274 4.523 ( -12.220 -12.220 0.000) 17.282 4.751 ( 7.830 7.830 0.000) 11.073 5.056 ( 7.072 7.072 0.000) 10.002 5.410 ( 16.615 16.615 0.000) 23.497 5.762 ( -1.475 -1.475 0.000) 2.086 5.958 ( 3.755 3.755 0.000) 5.310 6.655 ( 7.765 7.765 0.000) 10.982 7.140 ( -7.998 -7.998 0.000) 11.310 11.023 ( -4.462 -4.462 0.000) 6.310 11.240 ( -1.446 -1.446 0.000) 2.044 13.984 ( -18.881 -18.881 0.000) 26.702 14.786 ( -20.764 -20.764 0.000) 29.365 16.350 ( 11.817 11.817 0.000) 16.712 16.607 ( 9.741 9.741 0.000) 13.776 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.054 ( 29.077 18.614 0.000) 34.525 2.389 ( 23.321 10.752 0.000) 25.680 2.782 ( 8.200 -11.180 0.000) 13.865 3.501 ( 24.924 17.382 0.000) 30.387 4.263 ( -13.596 -14.653 0.000) 19.989 4.839 ( 1.819 9.137 0.000) 9.317 5.031 ( -5.593 18.615 0.000) 19.437 5.674 ( -6.374 3.561 0.000) 7.301 5.868 ( 20.171 1.480 0.000) 20.225 6.112 ( 14.522 2.570 0.000) 14.748 6.822 ( 8.785 10.478 0.000) 13.674 6.962 ( -9.458 -3.771 0.000) 10.182 11.084 ( 9.629 -21.547 0.000) 23.601 11.230 ( 0.791 -2.791 0.000) 2.901 13.545 ( -24.486 -15.654 0.000) 29.062 14.356 ( -22.627 -28.559 0.000) 36.436 16.550 ( 8.167 15.947 0.000) 17.916 16.738 ( 3.933 17.988 0.000) 18.413 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.650 ( 30.166 14.455 0.000) 33.450 2.743 ( 12.694 -11.259 0.000) 16.968 3.108 ( 22.862 1.722 0.000) 22.927 3.937 ( 18.345 12.837 0.000) 22.390 3.989 ( -13.716 -16.806 0.000) 21.692 4.842 ( -1.193 6.825 0.000) 6.929 4.883 ( -8.931 18.315 0.000) 20.376 5.520 ( -8.830 6.567 0.000) 11.004 6.078 ( 5.682 0.364 0.000) 5.694 6.568 ( 25.314 1.230 0.000) 25.344 6.765 ( -9.718 0.146 0.000) 9.719 7.011 ( 9.713 10.524 0.000) 14.321 11.271 ( 5.088 -8.842 0.000) 10.201 11.381 ( 17.869 -28.448 0.000) 33.595 13.035 ( -26.154 -13.889 0.000) 29.613 13.880 ( -25.170 -34.400 0.000) 42.625 16.677 ( 4.658 19.897 0.000) 20.434 16.782 ( 0.872 23.253 0.000) 23.270 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.976 ( 11.532 -19.256 0.000) 22.445 3.231 ( 27.438 9.913 0.000) 29.173 3.572 ( 21.996 6.425 0.000) 22.915 3.721 ( -13.168 -18.047 0.000) 22.340 4.208 ( 7.849 10.740 0.000) 13.303 4.679 ( -11.499 16.497 0.000) 20.109 4.815 ( -0.136 7.331 0.000) 7.332 5.326 ( -10.550 9.169 0.000) 13.978 6.175 ( 4.631 0.951 0.000) 4.728 6.577 ( -9.117 2.161 0.000) 9.370 7.010 ( 18.122 0.695 0.000) 18.135 7.200 ( 8.563 7.753 0.000) 11.551 11.418 ( 10.189 -8.463 0.000) 13.245 11.795 ( 23.023 -37.150 0.000) 43.706 12.523 ( -24.882 -12.642 0.000) 27.909 13.358 ( -27.050 -38.532 0.000) 47.079 16.742 ( 2.064 23.334 0.000) 23.425 16.786 ( -0.261 26.073 0.000) 26.074 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.211 ( 12.121 -20.860 0.000) 24.126 3.457 ( -12.344 -21.282 0.000) 24.603 3.722 ( 19.770 7.306 0.000) 21.077 3.907 ( 6.919 4.154 0.000) 8.070 4.248 ( 1.009 13.364 0.000) 13.402 4.430 ( -13.095 15.316 0.000) 20.151 4.899 ( 8.492 10.764 0.000) 13.711 5.106 ( -11.298 10.938 0.000) 15.725 6.276 ( 5.720 1.662 0.000) 5.956 6.408 ( -7.636 2.352 0.000) 7.990 7.269 ( 7.652 1.657 0.000) 7.829 7.318 ( 2.414 4.157 0.000) 4.807 11.681 ( 16.233 -9.889 0.000) 19.009 12.059 ( -21.421 -11.321 0.000) 24.229 12.283 ( 25.803 -40.521 0.000) 48.039 12.814 ( -27.262 -40.792 0.000) 49.063 16.767 ( 0.739 25.816 0.000) 25.827 16.778 ( -0.430 26.851 0.000) 26.854 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.450 ( -2.909 -2.909 0.000) 4.114 2.488 ( 24.209 24.209 0.000) 34.236 2.871 ( 18.266 18.266 0.000) 25.832 3.878 ( 19.269 19.269 0.000) 27.250 3.956 ( -15.724 -15.724 0.000) 22.237 4.933 ( 1.178 1.178 0.000) 1.666 5.259 ( 2.364 2.364 0.000) 3.344 5.695 ( -1.436 -1.436 0.000) 2.030 5.965 ( 7.431 7.431 0.000) 10.509 6.266 ( 14.517 14.517 0.000) 20.531 6.872 ( -5.026 -5.026 0.000) 7.107 7.042 ( 10.648 10.648 0.000) 15.058 10.800 ( -6.498 -6.498 0.000) 9.189 11.186 ( -1.303 -1.303 0.000) 1.843 13.168 ( -21.809 -21.809 0.000) 30.842 13.774 ( -29.565 -29.565 0.000) 41.812 16.832 ( 12.217 12.217 0.000) 17.277 17.025 ( 10.833 10.833 0.000) 15.320 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.444 ( 2.994 -14.483 0.000) 14.789 2.982 ( 24.091 17.466 0.000) 29.757 3.306 ( 23.527 14.867 0.000) 27.831 3.653 ( -14.002 -15.799 0.000) 21.111 4.231 ( 15.349 15.537 0.000) 21.840 4.925 ( -0.971 2.149 0.000) 2.358 5.177 ( -8.644 8.905 0.000) 12.411 5.628 ( -5.038 4.438 0.000) 6.714 6.096 ( 5.529 1.623 0.000) 5.762 6.657 ( 21.988 8.433 0.000) 23.550 6.758 ( -6.446 -0.989 0.000) 6.522 7.232 ( 8.324 10.889 0.000) 13.706 10.811 ( 6.845 -21.092 0.000) 22.174 11.194 ( 2.497 -4.871 0.000) 5.474 12.700 ( -24.461 -19.442 0.000) 31.246 13.181 ( -29.993 -35.180 0.000) 46.230 17.035 ( 8.265 15.872 0.000) 17.895 17.181 ( 5.276 16.462 0.000) 17.286 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.562 ( 8.424 -20.628 0.000) 22.282 3.241 ( -6.771 -16.431 0.000) 17.771 3.582 ( 14.956 11.637 0.000) 18.950 3.758 ( 20.676 11.736 0.000) 23.775 4.446 ( 5.277 11.414 0.000) 12.575 4.948 ( 4.748 7.021 0.000) 8.476 4.961 ( -12.392 10.240 0.000) 16.075 5.501 ( -7.695 8.613 0.000) 11.550 6.198 ( 5.089 1.275 0.000) 5.247 6.615 ( -7.833 1.488 0.000) 7.973 7.061 ( 17.446 4.830 0.000) 18.103 7.368 ( 5.118 8.729 0.000) 10.119 11.042 ( 15.613 -29.103 0.000) 33.026 11.300 ( 8.567 -10.919 0.000) 13.879 12.219 ( -23.341 -17.585 0.000) 29.224 12.584 ( -29.780 -38.377 0.000) 48.576 17.165 ( 4.895 18.826 0.000) 19.452 17.249 ( 1.832 19.925 0.000) 20.009 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.763 ( 11.476 -23.041 0.000) 25.741 3.008 ( -12.859 -22.981 0.000) 26.335 3.924 ( 14.590 12.227 0.000) 19.036 4.050 ( 5.066 9.675 0.000) 10.921 4.500 ( 4.631 10.642 0.000) 11.605 4.701 ( -13.127 10.785 0.000) 16.990 5.112 ( 10.443 11.316 0.000) 15.399 5.323 ( -10.063 11.141 0.000) 15.013 6.311 ( 6.434 1.686 0.000) 6.651 6.455 ( -7.930 2.131 0.000) 8.211 7.327 ( 8.957 4.268 0.000) 9.922 7.419 ( -0.578 5.879 0.000) 5.907 11.399 ( 19.087 -23.900 0.000) 30.587 11.556 ( 17.897 -25.500 0.000) 31.154 11.784 ( -20.258 -16.395 0.000) 26.061 12.013 ( -26.843 -38.107 0.000) 46.612 17.236 ( 2.354 20.756 0.000) 20.889 17.263 ( -0.368 21.258 0.000) 21.261 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.232 ( -6.265 -6.265 0.000) 8.860 3.139 ( -8.934 -8.934 0.000) 12.634 3.552 ( 12.377 12.377 0.000) 17.504 3.651 ( 19.003 19.003 0.000) 26.874 4.503 ( 10.189 10.189 0.000) 14.409 4.974 ( 4.346 4.346 0.000) 6.146 5.213 ( -4.169 -4.169 0.000) 5.895 5.690 ( 1.237 1.237 0.000) 1.750 6.145 ( 3.211 3.211 0.000) 4.541 6.718 ( -3.237 -3.237 0.000) 4.578 6.901 ( 15.091 15.091 0.000) 21.342 7.420 ( 7.613 7.613 0.000) 10.767 10.539 ( -6.133 -6.133 0.000) 8.674 11.118 ( -2.320 -2.320 0.000) 3.281 12.279 ( -22.299 -22.299 0.000) 31.535 12.495 ( -33.545 -33.545 0.000) 47.440 17.305 ( 11.240 11.240 0.000) 15.896 17.438 ( 9.548 9.548 0.000) 13.504 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.199 ( 2.751 -14.985 0.000) 15.236 2.856 ( -15.639 -19.908 0.000) 25.316 3.894 ( 17.571 16.964 0.000) 24.424 4.027 ( 17.606 14.891 0.000) 23.059 4.608 ( 1.408 4.478 0.000) 4.694 5.063 ( -9.924 0.408 0.000) 9.932 5.132 ( 10.866 11.657 0.000) 15.936 5.667 ( -3.488 7.633 0.000) 8.392 6.222 ( 4.585 1.036 0.000) 4.700 6.625 ( -6.151 -0.830 0.000) 6.206 7.206 ( 14.271 9.319 0.000) 17.044 7.529 ( 3.223 6.959 0.000) 7.669 10.558 ( 7.628 -17.957 0.000) 19.510 11.117 ( 2.503 -8.003 0.000) 8.385 11.834 ( -24.488 -23.497 0.000) 33.938 11.860 ( -27.229 -30.982 0.000) 41.247 17.485 ( 6.964 13.344 0.000) 15.052 17.573 ( 4.253 12.653 0.000) 13.349 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.326 ( 9.513 -20.206 0.000) 22.333 2.560 ( -13.674 -21.573 0.000) 25.541 4.187 ( 10.911 13.566 0.000) 17.409 4.274 ( 4.295 12.347 0.000) 13.073 4.649 ( 5.712 4.491 0.000) 7.266 4.843 ( -11.578 3.738 0.000) 12.167 5.360 ( 11.094 13.277 0.000) 17.302 5.553 ( -7.937 11.722 0.000) 14.157 6.334 ( 6.728 0.373 0.000) 6.739 6.482 ( -7.777 0.260 0.000) 7.781 7.438 ( 8.584 6.600 0.000) 10.828 7.543 ( -2.069 6.216 0.000) 6.551 10.823 ( 18.548 -26.377 0.000) 32.246 11.229 ( 8.962 -13.593 0.000) 16.281 11.275 ( -26.270 -31.419 0.000) 40.954 11.476 ( -15.730 -18.009 0.000) 23.911 17.586 ( 3.241 14.418 0.000) 14.778 17.616 ( 0.260 14.257 0.000) 14.259 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.991 ( -5.461 -5.461 0.000) 7.723 2.477 ( -17.708 -17.708 0.000) 25.043 4.212 ( 14.191 14.191 0.000) 20.070 4.327 ( 14.284 14.284 0.000) 20.201 4.648 ( 0.577 0.577 0.000) 0.817 5.008 ( -5.258 -5.258 0.000) 7.435 5.386 ( 12.974 12.974 0.000) 18.348 5.782 ( 3.326 3.326 0.000) 4.704 6.246 ( 1.876 1.876 0.000) 2.653 6.574 ( -4.379 -4.379 0.000) 6.192 7.405 ( 9.921 9.921 0.000) 14.031 7.633 ( 3.265 3.265 0.000) 4.617 10.346 ( -3.267 -3.267 0.000) 4.620 10.995 ( -3.727 -3.727 0.000) 5.270 11.224 ( -28.404 -28.404 0.000) 40.169 11.451 ( -18.313 -18.313 0.000) 25.899 17.698 ( 8.129 8.129 0.000) 11.496 17.760 ( 6.382 6.382 0.000) 9.025 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.987 ( 4.855 -13.114 0.000) 13.984 2.168 ( -12.854 -17.231 0.000) 21.498 4.437 ( 8.110 10.914 0.000) 13.597 4.517 ( 1.707 11.337 0.000) 11.465 4.698 ( 7.052 0.928 0.000) 7.113 4.870 ( -8.314 -0.533 0.000) 8.331 5.624 ( 10.343 12.762 0.000) 16.427 5.775 ( -4.296 10.186 0.000) 11.055 6.320 ( 5.779 -1.655 0.000) 6.012 6.456 ( -7.045 -3.022 0.000) 7.666 7.573 ( 6.445 6.504 0.000) 9.157 7.652 ( -1.438 4.426 0.000) 4.654 10.419 ( 10.187 -13.822 0.000) 17.170 10.732 ( -20.683 -22.513 0.000) 30.571 10.989 ( 3.516 -9.975 0.000) 10.576 11.143 ( -11.964 -14.924 0.000) 19.127 17.813 ( 3.392 8.408 0.000) 9.066 17.834 ( 1.226 7.816 0.000) 7.912 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.829 ( -2.277 -2.277 0.000) 3.220 1.900 ( -9.076 -9.076 0.000) 12.836 4.604 ( 5.735 5.735 0.000) 8.110 4.666 ( 0.337 0.337 0.000) 0.477 4.733 ( 5.464 5.464 0.000) 7.728 4.831 ( -3.431 -3.431 0.000) 4.852 5.846 ( 8.752 8.752 0.000) 12.377 5.920 ( 2.570 2.570 0.000) 3.635 6.295 ( 0.610 0.610 0.000) 0.863 6.367 ( -5.306 -5.306 0.000) 7.504 7.677 ( 3.557 3.557 0.000) 5.031 7.706 ( 0.730 0.730 0.000) 1.032 10.277 ( -0.508 -0.508 0.000) 0.719 10.390 ( -11.606 -11.606 0.000) 16.413 10.860 ( -2.293 -2.293 0.000) 3.243 10.912 ( -7.535 -7.535 0.000) 10.656 17.925 ( 2.990 2.990 0.000) 4.229 17.933 ( 2.212 2.212 0.000) 3.128 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.473 ( 0.000 0.000 24.148) 24.148 0.473 ( 0.000 -0.000 24.148) 24.148 0.843 ( 0.000 0.000 43.315) 43.315 2.930 ( -0.000 0.000 -3.604) 3.604 2.930 ( 0.000 0.000 -3.604) 3.604 4.625 ( 0.000 0.000 0.567) 0.567 4.625 ( -0.000 0.000 0.567) 0.567 5.813 ( 0.000 0.000 -0.196) 0.196 5.813 ( 0.000 0.000 -0.196) 0.196 6.226 ( 0.000 0.000 -15.176) 15.176 7.096 ( 0.000 0.000 -2.813) 2.813 7.699 ( 0.000 0.000 9.996) 9.996 11.247 ( 0.000 0.000 -0.157) 0.157 11.247 ( 0.000 0.000 -0.157) 0.157 11.264 ( 0.000 0.000 0.233) 0.233 15.614 ( -0.000 0.000 -0.146) 0.146 15.614 ( -0.000 0.000 -0.146) 0.146 17.338 ( 0.000 0.000 0.418) 0.418 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.672 ( 13.410 0.000 19.286) 23.490 0.895 ( 31.843 0.000 13.017) 34.401 1.405 ( 46.249 0.000 21.171) 50.864 3.004 ( 7.245 0.000 -3.626) 8.101 3.463 ( 26.970 0.000 -34.924) 44.125 4.612 ( -1.306 0.000 0.572) 1.426 4.823 ( 17.896 0.000 0.616) 17.907 5.472 ( -30.256 0.000 6.590) 30.965 5.778 ( -3.492 0.000 -0.194) 3.497 6.062 ( -4.429 0.000 7.134) 8.397 6.588 ( -7.966 0.000 22.892) 24.239 7.503 ( -8.017 0.000 0.634) 8.042 11.262 ( -0.084 0.000 0.225) 0.240 11.323 ( 7.606 0.000 -0.157) 7.608 13.324 ( 88.364 0.000 -77.877) 117.784 15.564 ( -5.011 0.000 -0.147) 5.013 15.566 ( -3.886 0.000 -1.767) 4.269 16.834 ( -31.596 0.000 20.414) 37.617 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.051 ( 24.442 0.000 3.867) 24.746 1.556 ( 33.113 0.000 7.812) 34.022 2.344 ( 44.398 0.000 10.886) 45.713 3.206 ( 12.708 0.000 -3.628) 13.216 3.818 ( 11.992 0.000 -29.301) 31.660 4.573 ( -2.728 0.000 0.587) 2.791 4.913 ( -15.675 0.000 1.299) 15.729 5.375 ( 25.466 0.000 4.484) 25.857 5.675 ( -6.834 0.000 -0.195) 6.837 6.071 ( 3.359 0.000 7.446) 8.169 6.569 ( 2.357 0.000 10.311) 10.576 7.311 ( -11.339 0.000 -0.228) 11.341 11.266 ( 0.681 0.000 0.278) 0.735 11.546 ( 14.653 0.000 -0.156) 14.654 14.155 ( 4.889 0.000 -20.984) 21.546 15.416 ( -9.927 0.000 -0.150) 9.929 15.564 ( 5.980 0.000 -17.499) 18.492 16.390 ( -13.646 0.000 11.578) 17.896 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.608 ( 30.491 0.000 -6.216) 31.118 2.191 ( 30.408 0.000 5.663) 30.930 3.071 ( 26.913 0.000 6.443) 27.673 3.492 ( 15.568 0.000 -3.486) 15.954 4.053 ( 13.235 0.000 -20.756) 24.617 4.502 ( -4.429 0.000 0.627) 4.473 4.628 ( -12.565 0.000 -2.499) 12.811 5.508 ( -9.858 0.000 -0.228) 9.861 5.889 ( 20.113 0.000 1.359) 20.159 6.210 ( 13.416 0.000 7.223) 15.237 6.650 ( 5.888 0.000 6.455) 8.737 7.069 ( -12.306 0.000 2.296) 12.518 11.299 ( 2.917 0.000 0.250) 2.928 11.899 ( 20.539 0.000 -0.154) 20.540 13.900 ( -23.365 0.000 4.080) 23.718 15.170 ( -14.635 0.000 -0.153) 14.636 15.735 ( 8.372 0.000 -20.047) 21.725 16.209 ( -6.190 0.000 4.218) 7.490 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.236 ( 31.961 0.000 -11.867) 34.093 2.762 ( 26.885 0.000 4.328) 27.231 3.436 ( 12.224 0.000 3.251) 12.649 3.811 ( 16.181 0.000 -3.128) 16.481 4.297 ( 6.501 0.000 -13.910) 15.354 4.393 ( -6.659 0.000 0.737) 6.699 4.408 ( -8.111 0.000 -6.139) 10.172 5.286 ( -12.349 0.000 -0.344) 12.353 6.102 ( 5.516 0.000 2.473) 6.045 6.574 ( 13.053 0.000 -0.550) 13.064 6.820 ( 11.888 0.000 7.376) 13.990 6.884 ( -1.480 0.000 8.169) 8.302 11.394 ( 6.869 0.000 0.136) 6.871 12.353 ( 24.719 0.000 -0.151) 24.719 13.371 ( -28.128 0.000 5.556) 28.671 14.835 ( -18.974 0.000 -0.155) 18.974 15.855 ( 3.704 0.000 -12.960) 13.478 16.107 ( -4.543 0.000 1.466) 4.774 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.859 ( 30.085 0.000 -15.076) 33.651 3.259 ( 22.995 0.000 3.262) 23.225 3.636 ( 8.655 0.000 2.273) 8.948 4.129 ( 15.566 0.000 -2.581) 15.778 4.167 ( -10.369 0.000 -8.395) 13.341 4.231 ( -9.652 0.000 1.016) 9.706 4.370 ( -4.985 0.000 -11.094) 12.163 5.022 ( -14.038 0.000 -0.626) 14.052 6.193 ( 4.248 0.000 3.689) 5.626 6.540 ( -7.569 0.000 1.742) 7.767 7.074 ( 13.110 0.000 4.593) 13.891 7.124 ( 14.936 0.000 9.153) 17.517 11.582 ( 12.286 0.000 0.131) 12.287 12.815 ( -27.155 0.000 3.531) 27.384 12.870 ( 26.885 0.000 -0.149) 26.886 14.419 ( -22.713 0.000 -0.154) 22.714 15.898 ( 1.111 0.000 -7.345) 7.429 16.023 ( -3.875 0.000 -0.101) 3.876 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.405 ( 23.781 0.000 -15.310) 28.283 3.674 ( 18.586 0.000 2.320) 18.730 3.729 ( -4.765 0.000 -4.695) 6.690 3.997 ( -13.883 0.000 1.522) 13.966 4.015 ( 0.074 0.000 -7.736) 7.736 4.181 ( -11.882 0.000 -6.299) 13.449 4.435 ( 15.116 0.000 -1.853) 15.230 4.733 ( -14.804 0.000 -1.150) 14.849 6.283 ( 4.990 0.000 4.324) 6.603 6.397 ( -6.498 0.000 4.057) 7.661 7.289 ( 7.127 0.000 5.226) 8.838 7.322 ( 4.232 0.000 6.790) 8.001 11.887 ( 18.296 0.000 0.561) 18.305 12.306 ( -23.601 0.000 1.684) 23.661 13.410 ( 27.063 0.000 -0.149) 27.064 13.937 ( -25.539 0.000 -0.152) 25.540 15.918 ( 1.256 0.000 -3.802) 4.004 15.956 ( -2.687 0.000 -1.649) 3.152 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.794 ( 11.362 11.362 13.699) 21.115 1.073 ( 21.407 21.407 8.991) 31.581 1.839 ( 34.914 34.914 15.918) 51.878 2.875 ( -2.641 -2.641 -2.877) 4.715 3.806 ( 19.970 19.970 -34.095) 44.273 4.767 ( 5.374 5.374 0.296) 7.605 4.850 ( 10.811 10.811 0.757) 15.308 5.210 ( -17.830 -17.830 7.074) 26.189 5.844 ( 1.545 1.545 -0.706) 2.296 5.993 ( -3.292 -3.292 9.535) 10.611 6.570 ( 0.127 0.127 15.667) 15.668 7.436 ( -6.325 -6.325 -0.316) 8.950 11.163 ( -2.756 -2.756 -0.046) 3.898 11.287 ( -0.289 -0.289 0.475) 0.626 13.962 ( 34.788 34.788 -52.239) 71.758 15.407 ( -10.453 -10.453 -0.216) 14.784 15.645 ( 4.274 4.274 -7.310) 9.486 16.658 ( -12.448 -12.448 15.855) 23.692 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.147 ( 23.529 10.101 0.858) 25.620 1.628 ( 31.055 9.190 5.597) 32.867 2.581 ( 36.206 20.816 10.739) 43.122 2.943 ( 8.771 -15.589 -3.052) 18.145 4.113 ( 11.637 19.108 -26.896) 34.985 4.725 ( -6.298 3.656 -1.238) 7.387 4.839 ( -12.043 4.031 2.848) 13.015 5.351 ( 27.515 -1.571 3.191) 27.744 5.765 ( -7.287 7.241 1.316) 10.357 6.024 ( 4.746 -4.451 6.447) 9.160 6.608 ( 3.385 3.810 8.951) 10.300 7.266 ( -10.331 -4.402 -0.042) 11.230 11.224 ( 4.840 -7.731 -0.011) 9.121 11.320 ( 6.514 -11.635 0.390) 13.340 14.212 ( -7.985 0.109 -6.347) 10.201 15.174 ( -12.748 -17.683 -0.726) 21.811 15.798 ( 10.722 17.296 -20.529) 28.906 16.470 ( -6.064 6.603 6.157) 10.876 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.688 ( 29.771 8.432 -7.476) 31.833 2.243 ( 29.885 5.630 4.274) 30.710 3.067 ( 12.878 -10.199 1.476) 16.494 3.322 ( 27.162 1.541 2.316) 27.304 4.309 ( 8.464 16.371 -19.862) 27.095 4.508 ( -12.493 -10.509 -2.251) 16.479 4.700 ( -4.759 18.194 1.837) 18.895 5.592 ( -9.578 7.165 0.713) 11.983 5.881 ( 20.287 -0.690 1.330) 20.342 6.183 ( 14.226 -2.528 6.298) 15.762 6.703 ( 6.278 5.285 5.419) 9.834 7.045 ( -11.272 -2.337 2.177) 11.716 11.279 ( 2.634 -1.970 0.232) 3.298 11.594 ( 18.611 -25.554 -0.108) 31.613 13.843 ( -25.034 -6.585 6.356) 26.655 14.884 ( -16.596 -23.418 -0.255) 28.703 16.003 ( 8.609 21.492 -18.224) 29.464 16.389 ( -2.882 14.847 1.990) 15.255 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.300 ( 31.013 6.655 -12.453) 34.076 2.800 ( 25.770 3.386 3.464) 26.221 3.306 ( 12.150 -13.694 0.557) 18.316 3.784 ( 18.370 3.969 0.549) 18.802 4.265 ( -11.385 -12.216 -3.629) 17.088 4.426 ( 1.298 9.942 -11.933) 15.586 4.614 ( -3.576 17.886 -0.835) 18.259 5.380 ( -11.610 7.974 0.023) 14.084 6.097 ( 5.774 -0.461 2.210) 6.200 6.572 ( 15.192 -0.207 -0.146) 15.194 6.840 ( 3.677 0.135 7.925) 8.737 6.900 ( 5.370 3.668 5.396) 8.450 11.363 ( 6.297 -2.960 0.127) 6.959 12.018 ( 23.507 -29.344 -0.254) 37.599 13.303 ( -28.121 -7.068 5.796) 29.570 14.512 ( -20.713 -27.457 -0.114) 34.394 16.126 ( 3.987 22.883 -11.845) 26.073 16.337 ( -2.496 19.170 0.717) 19.345 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.895 ( 27.971 3.429 -15.510) 32.167 3.261 ( 20.545 -1.055 2.934) 20.780 3.565 ( 13.863 -7.412 0.275) 15.723 3.975 ( -5.406 -5.252 -5.080) 9.089 4.124 ( 2.388 -5.929 -0.315) 6.399 4.351 ( -7.439 10.287 -2.809) 13.002 4.553 ( -2.306 14.707 -6.742) 16.342 5.134 ( -12.989 9.277 -0.706) 15.977 6.194 ( 4.524 0.065 3.391) 5.654 6.553 ( -7.534 1.192 1.353) 7.747 7.094 ( 14.675 -0.135 6.794) 16.172 7.125 ( 12.746 2.486 5.645) 14.160 11.541 ( 11.752 -4.114 0.116) 12.452 12.512 ( 25.369 -31.347 -0.410) 40.329 12.752 ( -26.291 -6.810 3.672) 27.405 14.065 ( -23.928 -30.540 -0.144) 38.798 16.177 ( 1.519 23.944 -6.938) 24.975 16.286 ( -2.573 22.064 -0.312) 22.215 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.373 ( 19.034 -4.181 -14.034) 24.016 3.589 ( 5.497 -3.231 -3.649) 7.346 3.786 ( 5.096 -15.591 -5.858) 17.418 3.892 ( 9.822 6.831 1.994) 12.129 4.050 ( -11.922 -3.614 -4.240) 13.159 4.152 ( -12.396 12.007 0.758) 17.274 4.627 ( 10.020 13.272 -3.375) 16.969 4.870 ( -13.239 10.854 -1.516) 17.187 6.289 ( 5.255 0.588 4.002) 6.632 6.407 ( -6.690 1.042 3.649) 7.691 7.303 ( 6.122 1.262 4.863) 7.920 7.318 ( 4.850 -0.077 6.078) 7.777 11.836 ( 17.845 -5.101 0.533) 18.567 12.247 ( -23.180 -5.955 1.600) 23.986 13.042 ( 26.585 -32.643 -0.153) 42.100 13.567 ( -25.924 -32.387 -0.166) 41.485 16.203 ( 1.393 24.420 -3.715) 24.741 16.238 ( -2.170 23.854 -1.701) 24.013 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.463 ( 21.151 21.151 -4.766) 30.290 1.945 ( 21.608 21.608 3.225) 30.728 2.738 ( -3.851 -3.851 -0.965) 5.531 3.072 ( 25.944 25.944 9.213) 37.830 4.425 ( 11.197 11.197 -24.423) 29.107 4.522 ( -13.058 -13.058 -0.971) 18.492 5.149 ( 7.477 7.477 5.229) 11.796 5.420 ( 16.660 16.660 1.029) 23.583 5.884 ( -2.768 -2.768 8.774) 9.608 5.939 ( 3.449 3.449 -1.859) 5.220 6.712 ( 6.298 6.298 5.761) 10.608 7.144 ( -7.542 -7.542 0.579) 10.682 11.028 ( -4.309 -4.309 0.562) 6.120 11.244 ( -1.525 -1.525 0.393) 2.192 14.047 ( -16.238 -16.238 6.444) 23.851 14.783 ( -20.764 -20.764 -0.290) 29.367 16.157 ( 16.996 16.996 -18.969) 30.619 16.603 ( 6.051 6.051 -0.165) 8.559 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.954 ( 27.149 18.091 -9.244) 33.909 2.420 ( 23.783 11.066 2.945) 26.396 2.777 ( 8.203 -11.303 -0.472) 13.974 3.571 ( 23.238 17.294 6.345) 29.654 4.240 ( -13.928 -14.646 -4.261) 20.656 4.591 ( 4.680 10.428 -16.068) 19.719 5.124 ( -4.909 21.162 4.564) 22.198 5.735 ( -8.780 5.714 4.067) 11.238 5.877 ( 18.932 1.130 0.998) 18.992 6.133 ( 16.633 -0.979 2.246) 16.812 6.848 ( 6.631 8.280 2.053) 10.805 6.985 ( -7.381 -2.998 2.721) 8.418 11.089 ( 9.459 -21.229 0.488) 23.246 11.232 ( 0.708 -2.843 0.229) 2.939 13.620 ( -25.200 -15.752 7.575) 30.669 14.354 ( -22.540 -28.594 -0.168) 36.411 16.440 ( 11.228 20.371 -12.550) 26.430 16.700 ( 3.613 15.041 -2.260) 15.633 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.498 ( 25.905 12.082 -12.828) 31.331 2.803 ( 16.069 -7.389 4.140) 18.164 3.098 ( 22.071 0.850 -1.228) 22.121 3.956 ( -0.467 -7.722 -1.985) 7.986 3.988 ( 4.266 4.727 2.427) 6.814 4.628 ( -0.658 8.638 -12.205) 14.967 5.002 ( -7.165 19.810 4.353) 21.511 5.545 ( -10.245 7.544 1.704) 12.837 6.087 ( 6.316 -0.388 1.228) 6.445 6.573 ( 19.333 0.916 0.146) 19.355 6.815 ( -2.821 -1.860 4.678) 5.771 7.043 ( 9.233 9.618 3.376) 13.753 11.271 ( 5.015 -8.960 0.060) 10.268 11.382 ( 17.713 -28.116 0.143) 33.230 13.088 ( -27.337 -14.300 5.366) 31.314 13.879 ( -25.162 -34.400 -0.069) 42.620 16.610 ( 6.102 23.198 -7.963) 25.274 16.749 ( 1.435 20.659 -2.059) 20.811 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.902 ( 14.864 -8.806 -8.566) 19.283 3.199 ( 23.573 1.216 -1.689) 23.665 3.496 ( 11.852 0.570 -6.189) 13.383 3.760 ( -3.760 -12.206 1.811) 12.899 4.213 ( 5.962 11.586 0.327) 13.034 4.584 ( -3.444 11.092 -6.435) 13.278 4.859 ( -5.570 15.814 2.149) 16.904 5.328 ( -11.450 9.489 -0.098) 14.871 6.197 ( 5.215 0.283 2.412) 5.752 6.584 ( -7.377 1.788 0.523) 7.609 7.070 ( 16.878 -0.950 5.780) 17.866 7.231 ( 8.798 7.109 3.177) 11.749 11.419 ( 10.268 -8.536 0.049) 13.352 11.794 ( 22.914 -36.938 -0.107) 43.468 12.555 ( -25.816 -12.946 3.173) 29.054 13.357 ( -27.071 -38.514 -0.104) 47.076 16.695 ( 2.838 25.532 -5.258) 26.222 16.762 ( 0.048 24.027 -1.695) 24.086 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.163 ( 12.248 -16.795 -5.229) 21.434 3.397 ( -10.706 -18.139 -5.866) 21.865 3.661 ( 19.144 5.488 -5.554) 20.675 3.881 ( 1.594 1.351 -3.216) 3.835 4.250 ( 3.570 14.891 0.692) 15.329 4.440 ( -11.191 15.153 1.174) 18.874 4.885 ( 8.026 12.461 -1.477) 14.896 5.095 ( -11.729 11.143 -1.255) 16.227 6.306 ( 5.925 1.064 3.057) 6.751 6.436 ( -7.114 1.707 2.580) 7.757 7.315 ( 7.186 0.704 4.486) 8.501 7.355 ( 2.765 3.436 3.740) 5.783 11.686 ( 16.568 -9.942 0.455) 19.328 12.072 ( -21.637 -11.604 1.321) 24.588 12.284 ( 25.341 -40.288 0.022) 47.594 12.813 ( -27.258 -40.771 -0.130) 49.044 16.735 ( 1.359 26.573 -3.410) 26.825 16.755 ( -0.719 25.980 -2.157) 26.079 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.384 ( 24.031 24.031 -9.952) 35.413 2.493 ( -2.449 -2.449 4.306) 5.526 2.862 ( 18.387 18.387 -0.931) 26.019 3.878 ( -0.752 -0.752 -2.444) 2.665 3.993 ( 3.513 3.513 4.450) 6.670 4.724 ( 3.258 3.258 -13.766) 14.517 5.397 ( 3.841 3.841 7.894) 9.582 5.764 ( -2.967 -2.967 6.772) 7.966 5.960 ( 6.579 6.579 -0.548) 9.321 6.253 ( 15.202 15.202 -1.219) 21.534 6.870 ( -4.613 -4.613 -0.800) 6.573 7.069 ( 9.513 9.513 3.123) 13.811 10.807 ( -6.589 -6.589 0.690) 9.343 11.187 ( -1.329 -1.329 0.164) 1.887 13.231 ( -22.742 -22.742 6.328) 32.779 13.772 ( -29.526 -29.526 -0.198) 41.756 16.783 ( 14.110 14.110 -6.537) 20.998 16.959 ( 10.651 10.651 -4.939) 15.852 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.485 ( 2.852 -11.253 3.883) 12.242 2.889 ( 24.914 17.130 -8.852) 31.504 3.289 ( 22.029 14.638 -1.775) 26.508 3.631 ( -12.448 -15.901 -2.611) 20.362 4.278 ( 13.832 15.222 4.177) 20.988 4.748 ( 0.076 3.792 -11.100) 11.730 5.331 ( -8.061 10.959 9.311) 16.485 5.660 ( -6.644 4.145 3.368) 8.525 6.089 ( 6.031 0.805 -0.583) 6.113 6.649 ( 18.065 7.633 -0.895) 19.632 6.776 ( -1.542 -2.004 1.444) 2.912 7.250 ( 8.329 10.479 2.034) 13.539 10.814 ( 6.594 -21.070 0.299) 22.080 11.195 ( 2.501 -4.883 0.136) 5.488 12.743 ( -25.444 -20.052 4.279) 32.677 13.180 ( -29.954 -35.182 -0.087) 46.207 17.009 ( 8.810 16.864 -3.534) 19.352 17.123 ( 5.956 16.217 -4.966) 17.976 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.595 ( 7.795 -17.351 3.278) 19.301 3.205 ( -3.252 -11.842 -3.879) 12.878 3.507 ( 13.691 10.077 -6.973) 18.374 3.750 ( 18.670 9.338 -1.275) 20.914 4.462 ( 3.974 11.561 1.574) 12.326 4.768 ( 2.028 8.057 -7.667) 11.306 5.147 ( -8.273 11.676 8.526) 16.657 5.508 ( -8.722 8.845 0.631) 12.438 6.205 ( 5.816 0.457 0.828) 5.893 6.616 ( -7.008 1.122 -0.240) 7.101 7.087 ( 17.450 3.321 2.610) 17.954 7.390 ( 5.347 8.385 2.243) 10.195 11.041 ( 15.487 -29.045 -0.112) 32.916 11.302 ( 8.631 -10.948 0.208) 13.943 12.245 ( -24.085 -17.904 2.541) 30.118 12.583 ( -29.804 -38.381 -0.087) 48.594 17.143 ( 4.872 19.268 -2.621) 20.047 17.205 ( 2.508 19.631 -4.015) 20.194 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.781 ( 10.519 -20.075 1.787) 22.734 3.005 ( -11.746 -20.343 -0.269) 23.491 3.850 ( 14.964 12.407 -7.339) 20.778 3.997 ( 2.793 9.301 -5.485) 11.153 4.520 ( 5.707 11.089 2.145) 12.654 4.704 ( -9.517 10.604 0.553) 14.259 5.130 ( 6.936 12.297 1.472) 14.195 5.317 ( -10.178 11.460 -0.640) 15.341 6.328 ( 6.652 0.965 1.678) 6.928 6.469 ( -7.435 1.423 1.209) 7.666 7.354 ( 8.951 3.413 2.665) 9.943 7.444 ( -0.448 5.373 2.561) 5.969 11.400 ( 19.488 -24.387 0.061) 31.217 11.557 ( 17.669 -24.981 0.198) 30.599 11.797 ( -20.790 -16.658 1.247) 26.670 12.012 ( -26.772 -38.029 -0.085) 46.507 17.211 ( 2.062 20.826 -2.651) 21.095 17.230 ( 0.120 21.065 -3.155) 21.300 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.312 ( -5.089 -5.089 8.077) 10.818 3.116 ( -4.259 -4.259 -3.004) 6.731 3.476 ( 9.568 9.568 -6.989) 15.229 3.632 ( 18.566 18.566 -1.992) 26.331 4.536 ( 9.098 9.098 3.016) 13.215 4.817 ( 4.603 4.603 -9.428) 11.457 5.395 ( -3.231 -3.231 12.172) 13.001 5.717 ( 0.989 0.989 2.897) 3.217 6.127 ( 3.169 3.169 -1.791) 4.826 6.711 ( -3.454 -3.454 -1.023) 4.991 6.900 ( 15.236 15.236 -0.131) 21.547 7.435 ( 7.674 7.674 1.697) 10.985 10.540 ( -6.283 -6.283 0.136) 8.886 11.120 ( -2.306 -2.306 0.136) 3.264 12.309 ( -22.908 -22.908 3.027) 32.538 12.494 ( -33.541 -33.541 -0.082) 47.434 17.288 ( 11.317 11.317 -2.046) 16.135 17.383 ( 10.005 10.005 -5.149) 15.057 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.290 ( 2.608 -12.487 9.093) 15.666 2.876 ( -14.174 -17.736 2.014) 22.794 3.817 ( 18.421 17.679 -7.794) 26.695 3.997 ( 16.759 14.379 -3.190) 22.312 4.621 ( 1.191 4.325 1.296) 4.669 4.927 ( 3.185 7.028 -6.251) 9.931 5.304 ( -2.572 5.334 10.035) 11.652 5.683 ( -4.342 8.168 1.508) 9.373 6.213 ( 5.325 0.377 -0.827) 5.402 6.617 ( -5.871 -1.185 -0.949) 6.064 7.212 ( 14.719 8.879 0.659) 17.202 7.547 ( 3.335 6.896 1.871) 7.885 10.556 ( 7.516 -18.031 -0.153) 19.535 11.119 ( 2.576 -7.969 0.216) 8.378 11.845 ( -28.767 -29.703 0.662) 41.355 11.866 ( -23.481 -25.101 1.140) 34.390 17.466 ( 6.719 13.262 -2.057) 15.008 17.528 ( 4.776 12.827 -4.332) 14.357 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.403 ( 8.382 -17.194 7.804) 20.659 2.610 ( -12.178 -18.824 5.116) 22.996 4.125 ( 11.413 14.495 -6.468) 19.550 4.221 ( 3.373 12.621 -5.486) 14.169 4.673 ( 6.065 4.500 2.408) 7.926 4.848 ( -9.149 3.917 0.764) 9.982 5.378 ( 8.295 12.609 1.810) 15.201 5.554 ( -8.271 12.028 0.060) 14.597 6.337 ( 7.001 -0.271 0.264) 7.011 6.483 ( -7.370 -0.309 -0.065) 7.377 7.452 ( 8.888 6.212 1.425) 10.936 7.561 ( -2.165 5.988 1.854) 6.632 10.821 ( 18.563 -26.450 -0.250) 32.315 11.233 ( 8.707 -13.739 0.423) 16.272 11.275 ( -25.923 -31.418 -0.083) 40.732 11.486 ( -16.044 -17.969 0.981) 24.109 17.560 ( 2.849 14.320 -2.619) 14.834 17.582 ( 0.732 14.242 -3.421) 14.666 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.120 ( -4.309 -4.309 12.753) 14.134 2.541 ( -15.523 -15.523 6.419) 22.872 4.155 ( 15.318 15.318 -6.123) 22.511 4.287 ( 13.713 13.713 -4.152) 19.832 4.666 ( 1.088 1.088 1.683) 2.280 4.981 ( -2.194 -2.194 -1.794) 3.584 5.436 ( 8.721 8.721 4.524) 13.137 5.802 ( 2.958 2.958 1.852) 4.575 6.230 ( 1.990 1.990 -1.560) 3.218 6.563 ( -4.353 -4.353 -1.253) 6.282 7.411 ( 10.106 10.106 0.515) 14.302 7.650 ( 3.229 3.229 1.779) 4.900 10.343 ( -3.346 -3.346 -0.325) 4.744 10.998 ( -3.638 -3.638 0.337) 5.156 11.222 ( -28.476 -28.476 -0.228) 40.272 11.465 ( -18.551 -18.551 1.390) 26.272 17.676 ( 7.891 7.891 -2.321) 11.398 17.720 ( 6.651 6.651 -3.948) 10.201 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.120 ( 4.158 -10.704 13.193) 17.491 2.274 ( -10.942 -14.514 10.564) 21.024 4.399 ( 8.668 12.327 -4.520) 15.733 4.473 ( 2.618 12.046 -4.887) 13.261 4.718 ( 5.911 0.431 2.221) 6.329 4.872 ( -7.701 -1.135 0.709) 7.817 5.626 ( 9.444 12.007 0.361) 15.280 5.779 ( -5.084 10.132 0.331) 11.341 6.312 ( 6.122 -2.049 -0.798) 6.505 6.448 ( -6.811 -3.268 -0.846) 7.602 7.583 ( 6.732 6.476 1.040) 9.399 7.667 ( -1.619 4.329 1.540) 4.872 10.415 ( 10.178 -13.909 -0.418) 17.240 10.728 ( -20.735 -22.616 -0.366) 30.685 10.994 ( 3.667 -9.898 0.584) 10.572 11.153 ( -12.170 -14.946 0.944) 19.297 17.784 ( 3.099 8.279 -2.831) 9.282 17.800 ( 1.523 7.861 -3.406) 8.702 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.993 ( -1.759 -1.759 16.097) 16.288 2.051 ( -7.393 -7.393 14.932) 18.228 4.596 ( 7.266 7.266 -2.233) 10.516 4.674 ( 5.172 5.172 -6.057) 9.497 4.703 ( 0.629 0.629 3.607) 3.715 4.814 ( -4.615 -4.615 -0.482) 6.544 5.839 ( 8.618 8.618 -0.621) 12.203 5.918 ( 2.082 2.082 -0.221) 2.952 6.284 ( 0.687 0.687 -1.121) 1.483 6.358 ( -5.319 -5.319 -1.005) 7.589 7.689 ( 3.655 3.655 1.131) 5.291 7.719 ( 0.633 0.633 1.340) 1.611 10.272 ( -0.546 -0.546 -0.552) 0.949 10.385 ( -11.660 -11.660 -0.535) 16.499 10.867 ( -2.207 -2.207 0.755) 3.212 10.921 ( -7.578 -7.578 0.886) 10.753 17.894 ( 2.871 2.871 -3.076) 5.093 17.900 ( 2.300 2.300 -3.280) 4.619 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.902 ( 0.000 0.000 20.538) 20.538 0.902 ( 0.000 0.000 20.538) 20.538 1.622 ( 0.000 0.000 37.852) 37.852 2.835 ( 0.000 0.000 -6.085) 6.085 2.835 ( -0.000 0.000 -6.085) 6.085 4.639 ( -0.000 0.000 0.787) 0.787 4.639 ( 0.000 0.000 0.787) 0.787 5.808 ( -0.000 0.000 -0.279) 0.279 5.808 ( 0.000 0.000 -0.279) 0.279 5.862 ( 0.000 0.000 -21.428) 21.428 7.055 ( 0.000 0.000 -1.493) 1.493 7.891 ( 0.000 0.000 9.296) 9.296 11.243 ( 0.000 0.000 -0.223) 0.223 11.243 ( -0.000 -0.000 -0.223) 0.223 11.270 ( 0.000 0.000 0.329) 0.329 15.611 ( 0.000 0.000 -0.206) 0.206 15.611 ( 0.000 0.000 -0.206) 0.206 17.348 ( -0.000 0.000 0.590) 0.590 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.096 ( 8.363 0.000 23.513) 24.956 1.186 ( 24.606 0.000 16.072) 29.390 1.847 ( 27.117 0.000 22.398) 35.171 2.908 ( 7.177 0.000 -6.160) 9.458 3.026 ( 15.207 0.000 -14.649) 21.115 4.626 ( -1.296 0.000 0.792) 1.519 4.841 ( 17.351 0.000 1.386) 17.407 5.422 ( -22.323 0.000 -8.275) 23.808 5.774 ( -3.488 0.000 -0.275) 3.498 6.026 ( 5.732 0.000 -5.306) 7.810 6.937 ( -8.365 0.000 9.484) 12.646 7.585 ( -16.959 0.000 7.728) 18.637 11.267 ( -0.005 0.000 0.296) 0.296 11.319 ( 7.607 0.000 -0.222) 7.610 12.389 ( 81.808 0.000 -27.606) 86.340 15.550 ( -6.568 0.000 -0.472) 6.585 15.561 ( -5.014 0.000 -0.208) 5.018 17.036 ( -26.255 0.000 5.081) 26.742 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.217 ( 8.301 0.000 13.532) 15.875 1.748 ( 29.912 0.000 11.597) 32.081 2.567 ( 38.725 0.000 10.194) 40.044 3.110 ( 12.740 0.000 -6.258) 14.194 3.324 ( 14.221 0.000 -20.925) 25.300 4.587 ( -2.699 0.000 0.814) 2.819 4.857 ( -16.919 0.000 -5.525) 17.798 5.449 ( 25.187 0.000 3.381) 25.412 5.670 ( -6.848 0.000 -0.279) 6.854 6.125 ( 5.271 0.000 -0.979) 5.361 6.823 ( -2.721 0.000 12.897) 13.181 7.318 ( -11.308 0.000 1.334) 11.387 11.273 ( 0.718 0.000 0.382) 0.813 11.543 ( 14.655 0.000 -0.221) 14.657 13.722 ( 45.058 0.000 -20.909) 49.673 15.348 ( -11.577 0.000 -6.493) 13.273 15.412 ( -9.932 0.000 -0.212) 9.934 16.535 ( -20.189 0.000 4.561) 20.697 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.498 ( 19.720 0.000 -4.085) 20.138 2.336 ( 28.554 0.000 9.058) 29.956 3.202 ( 21.821 0.000 6.415) 22.745 3.399 ( 15.880 0.000 -6.101) 17.011 3.641 ( 19.101 0.000 -20.767) 28.216 4.517 ( -4.350 0.000 0.873) 4.436 4.537 ( -14.515 0.000 -6.157) 15.767 5.503 ( -9.938 0.000 -0.329) 9.944 5.938 ( 18.944 0.000 3.852) 19.331 6.289 ( 12.944 0.000 0.710) 12.964 6.828 ( 3.530 0.000 10.843) 11.403 7.119 ( -8.150 0.000 2.592) 8.552 11.305 ( 2.819 0.000 0.355) 2.841 11.895 ( 20.543 0.000 -0.217) 20.544 14.018 ( -13.437 0.000 8.333) 15.811 15.167 ( -14.638 0.000 -0.217) 14.640 15.313 ( 10.219 0.000 -23.050) 25.214 16.257 ( -9.224 0.000 1.208) 9.302 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.968 ( 26.513 0.000 -14.859) 30.393 2.874 ( 25.426 0.000 7.174) 26.419 3.485 ( 9.946 0.000 1.532) 10.063 3.727 ( 16.820 0.000 -5.492) 17.694 3.991 ( 12.095 0.000 -16.335) 20.326 4.267 ( -12.871 0.000 -7.916) 15.110 4.410 ( -6.444 0.000 1.037) 6.527 5.278 ( -12.580 0.000 -0.506) 12.590 6.174 ( 7.476 0.000 5.112) 9.057 6.556 ( 8.188 0.000 -1.615) 8.346 6.967 ( 8.439 0.000 7.571) 11.337 7.070 ( 7.333 0.000 9.767) 12.214 11.397 ( 6.742 0.000 0.205) 6.745 12.349 ( 24.722 0.000 -0.213) 24.723 13.520 ( -30.550 0.000 9.683) 32.047 14.831 ( -18.974 0.000 -0.219) 18.975 15.561 ( 11.219 0.000 -17.023) 20.388 16.114 ( -5.907 0.000 -0.331) 5.916 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.522 ( 28.397 0.000 -18.866) 34.093 3.344 ( 21.667 0.000 5.430) 22.337 3.656 ( 7.042 0.000 -0.033) 7.042 3.961 ( -13.544 0.000 -12.023) 18.111 4.060 ( 16.518 0.000 -4.427) 17.101 4.125 ( -2.022 0.000 -13.284) 13.437 4.256 ( -9.200 0.000 1.446) 9.313 5.006 ( -14.549 0.000 -0.945) 14.580 6.293 ( 5.103 0.000 6.544) 8.299 6.575 ( -3.447 0.000 1.453) 3.741 7.180 ( 13.004 0.000 5.939) 14.295 7.320 ( 12.303 0.000 10.154) 15.952 11.586 ( 12.490 0.000 0.216) 12.492 12.866 ( 26.886 0.000 -0.211) 26.887 12.906 ( -30.009 0.000 5.671) 30.540 14.415 ( -22.711 0.000 -0.218) 22.712 15.731 ( 6.176 0.000 -9.602) 11.417 16.006 ( -5.074 0.000 -1.369) 5.255 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.073 ( 26.369 0.000 -18.283) 32.087 3.544 ( -19.849 0.000 -13.135) 23.802 3.734 ( 17.377 0.000 3.749) 17.777 3.875 ( 6.809 0.000 -6.295) 9.273 4.026 ( -7.158 0.000 -9.081) 11.563 4.035 ( -12.963 0.000 2.337) 13.172 4.387 ( 16.130 0.000 -3.092) 16.423 4.704 ( -15.664 0.000 -1.814) 15.769 6.390 ( 4.796 0.000 6.379) 7.981 6.487 ( -4.848 0.000 4.779) 6.808 7.409 ( 8.372 0.000 6.628) 10.678 7.473 ( 2.353 0.000 8.167) 8.499 11.901 ( 19.249 0.000 0.886) 19.270 12.349 ( -25.534 0.000 2.637) 25.669 13.407 ( 27.061 0.000 -0.211) 27.062 13.933 ( -25.536 0.000 -0.214) 25.537 15.829 ( 4.180 0.000 -5.154) 6.636 15.912 ( -4.377 0.000 -2.736) 5.162 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.163 ( 1.747 1.747 23.447) 23.577 1.283 ( 16.185 16.185 11.940) 25.816 2.168 ( 28.206 28.206 15.937) 42.955 2.800 ( -1.655 -1.655 -4.722) 5.270 3.309 ( 17.658 17.658 -19.133) 31.459 4.779 ( 3.783 3.783 1.167) 5.475 4.868 ( 10.999 10.999 1.054) 15.590 5.210 ( -14.009 -14.009 -4.637) 20.348 5.827 ( 0.964 0.964 -1.014) 1.699 6.019 ( 0.642 0.642 -3.283) 3.407 6.882 ( -4.069 -4.069 11.829) 13.155 7.469 ( -9.214 -9.214 4.413) 13.757 11.162 ( -2.549 -2.549 -0.070) 3.605 11.298 ( -0.131 -0.131 0.675) 0.700 13.168 ( 56.086 56.086 -29.355) 84.576 15.401 ( -10.521 -10.521 -0.306) 14.883 15.578 ( -2.942 -2.942 -1.553) 4.441 16.839 ( -16.337 -16.337 5.215) 23.686 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.246 ( 9.185 3.750 10.055) 14.125 1.765 ( 28.794 5.163 8.110) 30.356 2.802 ( 30.782 18.942 10.430) 37.618 2.867 ( 9.262 -10.916 -4.579) 15.031 3.638 ( 14.967 18.812 -21.668) 32.363 4.688 ( -9.968 -3.741 -2.523) 10.941 4.860 ( -8.691 14.076 0.276) 16.545 5.415 ( 27.305 -2.540 3.541) 27.651 5.760 ( -6.480 7.186 -1.152) 9.744 6.083 ( 5.460 -4.046 -0.321) 6.803 6.825 ( -1.214 0.283 11.098) 11.168 7.275 ( -9.809 -4.100 1.347) 10.717 11.224 ( 5.293 -8.165 -0.018) 9.731 11.330 ( 5.820 -10.306 0.616) 11.852 14.056 ( 24.555 22.297 -9.010) 34.370 15.152 ( -13.343 -15.583 -1.605) 20.577 15.474 ( -3.776 4.853 -12.132) 13.601 16.547 ( -10.678 1.588 2.433) 11.066 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.548 ( 20.421 5.867 -5.903) 22.052 2.350 ( 28.827 2.676 6.492) 29.669 3.050 ( 11.347 -16.055 -2.757) 19.853 3.400 ( 25.224 11.167 4.693) 27.981 3.904 ( 11.555 14.064 -20.733) 27.590 4.455 ( -11.477 -5.653 -3.033) 13.148 4.733 ( -5.445 19.541 1.717) 20.358 5.588 ( -9.761 7.644 -0.900) 12.431 5.927 ( 19.135 -0.957 3.682) 19.510 6.260 ( 14.125 -2.943 1.081) 14.469 6.846 ( 3.766 1.730 8.502) 9.458 7.095 ( -7.553 -2.081 2.895) 8.353 11.284 ( 2.600 -2.024 0.325) 3.311 11.592 ( 18.332 -25.008 -0.040) 31.007 14.016 ( -22.104 -3.483 11.633) 25.220 14.878 ( -15.829 -22.743 -0.412) 27.712 15.590 ( 13.535 22.649 -23.772) 35.515 16.409 ( -4.383 12.625 0.410) 13.370 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.021 ( 26.129 5.847 -15.440) 30.908 2.886 ( 24.666 1.561 5.271) 25.271 3.292 ( 12.548 -15.456 -1.852) 19.995 3.801 ( 15.207 9.155 1.068) 17.782 4.048 ( 0.666 -4.550 -16.800) 17.418 4.275 ( -4.964 6.591 -4.111) 9.219 4.617 ( -6.539 18.823 0.828) 19.944 5.368 ( -12.194 8.064 -1.205) 14.669 6.164 ( 7.555 -0.982 4.862) 9.037 6.555 ( 8.997 -0.071 -1.814) 9.178 6.999 ( 11.409 1.779 7.709) 13.884 7.035 ( 4.389 -1.814 7.949) 9.260 11.367 ( 6.162 -2.985 0.190) 6.850 12.014 ( 23.415 -29.185 -0.225) 37.417 13.452 ( -31.133 -7.331 9.366) 33.328 14.510 ( -20.759 -27.311 -0.049) 34.305 15.851 ( 10.918 24.772 -16.111) 31.503 16.337 ( -3.312 18.310 -0.467) 18.613 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.556 ( 26.841 3.670 -18.837) 32.996 3.316 ( 17.838 -2.030 2.559) 18.135 3.533 ( 10.598 -13.089 -3.217) 17.146 3.899 ( -5.996 0.838 -2.891) 6.709 4.034 ( 0.577 -2.627 -8.333) 8.756 4.276 ( 3.986 11.215 -4.529) 12.735 4.470 ( -7.088 18.560 -1.478) 19.922 5.108 ( -13.753 8.917 -1.873) 16.498 6.287 ( 5.323 -0.656 6.139) 8.152 6.577 ( -3.505 0.240 0.841) 3.612 7.210 ( 11.975 2.931 5.757) 13.607 7.286 ( 12.974 -3.058 9.162) 16.175 11.544 ( 11.947 -4.155 0.191) 12.650 12.506 ( 25.347 -31.358 -0.206) 40.322 12.842 ( -29.068 -7.113 5.322) 30.395 14.062 ( -23.988 -30.495 -0.185) 38.800 16.017 ( 6.157 24.675 -9.222) 27.052 16.268 ( -3.645 21.748 -1.355) 22.093 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.060 ( 23.070 -1.053 -17.459) 28.951 3.431 ( -11.547 -6.847 -11.600) 17.742 3.703 ( 11.260 -11.549 -2.969) 16.401 3.907 ( -2.270 -6.511 -4.594) 8.285 3.959 ( 3.681 13.363 -0.130) 13.862 4.187 ( -11.761 13.003 2.660) 17.733 4.552 ( 12.599 13.193 -4.318) 18.747 4.827 ( -14.276 10.362 -2.859) 17.870 6.388 ( 4.982 -0.222 5.895) 7.722 6.487 ( -4.951 0.076 4.198) 6.491 7.415 ( 7.094 0.640 6.235) 9.466 7.456 ( 3.337 -1.544 7.528) 8.377 11.849 ( 18.765 -5.174 0.838) 19.484 12.287 ( -24.984 -6.161 2.510) 25.855 13.038 ( 26.546 -32.602 -0.259) 42.043 13.563 ( -25.942 -32.376 -0.241) 41.488 16.115 ( 4.149 24.526 -5.071) 25.386 16.193 ( -3.814 23.725 -2.724) 24.183 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.410 ( 13.345 13.345 0.500) 18.880 2.021 ( 19.786 19.786 4.275) 28.306 2.716 ( -2.318 -2.318 -1.142) 3.471 3.256 ( 23.238 23.238 8.362) 33.910 3.950 ( 10.932 10.932 -23.195) 27.875 4.510 ( -8.567 -8.567 -0.541) 12.127 5.248 ( 7.831 7.831 5.545) 12.386 5.446 ( 16.832 16.832 1.511) 23.852 5.893 ( 2.627 2.627 -2.774) 4.636 5.991 ( -1.561 -1.561 2.081) 3.033 6.842 ( 1.592 1.592 6.523) 6.900 7.168 ( -6.179 -6.179 2.126) 8.994 11.042 ( -3.929 -3.929 0.762) 5.608 11.253 ( -1.728 -1.728 0.585) 2.512 14.219 ( -8.862 -8.862 11.475) 16.993 14.776 ( -20.764 -20.764 -0.410) 29.367 15.711 ( 18.839 18.839 -25.826) 37.105 16.602 ( 3.626 3.626 0.038) 5.128 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.764 ( 21.326 16.042 -9.258) 28.246 2.485 ( 24.723 11.017 3.409) 27.280 2.770 ( 7.747 -10.428 -0.055) 12.990 3.683 ( 18.621 14.504 3.308) 23.834 4.013 ( -3.755 -3.355 -16.051) 16.823 4.438 ( 0.966 5.327 -1.147) 5.534 5.201 ( -5.698 24.093 4.017) 25.081 5.769 ( -9.652 9.859 -0.512) 13.806 5.911 ( 18.133 0.041 2.868) 18.359 6.175 ( 18.044 -4.980 1.163) 18.755 6.880 ( 1.356 0.382 1.193) 1.846 7.067 ( -2.237 0.735 5.349) 5.845 11.101 ( 9.106 -20.501 0.728) 22.444 11.238 ( 0.493 -2.991 0.333) 3.050 13.815 ( -27.654 -16.463 12.268) 34.442 14.351 ( -22.264 -28.777 -0.058) 36.384 16.102 ( 17.972 25.999 -20.999) 37.946 16.674 ( 3.223 12.917 -0.726) 13.333 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.219 ( 23.414 14.073 -15.272) 31.297 2.890 ( 15.339 -7.021 4.860) 17.555 3.064 ( 20.521 0.270 -2.103) 20.630 3.823 ( -6.106 -13.505 -10.760) 18.315 4.060 ( 11.695 14.431 3.784) 18.957 4.463 ( 0.636 9.258 -4.626) 10.369 5.062 ( -8.246 23.571 2.581) 25.105 5.555 ( -11.643 9.896 -0.811) 15.302 6.134 ( 7.693 -2.034 3.752) 8.797 6.557 ( 11.856 0.690 -2.001) 12.043 6.918 ( 7.520 -6.065 5.523) 11.129 7.130 ( 7.572 7.845 5.303) 12.124 11.273 ( 4.811 -9.161 0.109) 10.348 11.386 ( 17.388 -27.465 0.279) 32.508 13.222 ( -30.492 -15.515 8.086) 35.155 13.878 ( -25.202 -34.426 0.020) 42.665 16.391 ( 11.106 26.913 -13.535) 32.107 16.721 ( 1.411 18.797 -1.060) 18.880 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.661 ( 20.181 5.537 -15.231) 25.883 3.199 ( 16.151 -9.582 1.453) 18.836 3.373 ( 5.571 -0.989 -6.302) 8.469 3.741 ( 1.822 -9.493 -3.873) 10.414 4.225 ( 3.143 14.639 1.438) 15.042 4.495 ( 3.630 10.230 -2.993) 11.260 4.882 ( -8.784 21.446 0.721) 23.187 5.311 ( -12.737 10.671 -1.779) 16.711 6.267 ( 6.008 -1.358 4.758) 7.784 6.586 ( -3.864 0.604 -0.545) 3.949 7.200 ( 15.146 -4.004 7.056) 17.182 7.309 ( 9.078 5.941 4.588) 11.779 11.420 ( 10.469 -8.716 0.088) 13.623 11.792 ( 22.708 -36.531 -0.017) 43.014 12.633 ( -28.232 -13.685 4.628) 31.714 13.354 ( -27.150 -38.472 -0.128) 47.088 16.558 ( 6.092 27.174 -8.297) 29.058 16.730 ( -0.509 22.811 -1.714) 22.881 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 3.009 ( 14.913 -5.520 -10.445) 19.026 3.260 ( -9.941 -11.330 -7.697) 16.925 3.555 ( 15.718 -0.736 -4.731) 16.431 3.782 ( -4.421 -1.945 -6.603) 8.181 4.290 ( 7.248 16.813 3.456) 18.632 4.480 ( -8.288 14.667 2.992) 17.111 4.842 ( 7.100 15.478 -2.979) 17.287 5.056 ( -12.523 12.008 -2.725) 17.563 6.381 ( 5.563 -0.483 4.456) 7.144 6.490 ( -5.297 0.125 2.660) 5.929 7.420 ( 6.239 -1.143 5.925) 8.679 7.444 ( 3.473 1.990 5.095) 6.480 11.697 ( 17.423 -10.086 0.705) 20.144 12.106 ( -22.431 -12.252 2.144) 25.649 12.283 ( 24.433 -39.796 -0.108) 46.698 12.809 ( -27.260 -40.723 -0.194) 49.005 16.650 ( 3.469 26.841 -5.001) 27.522 16.704 ( -2.009 25.456 -2.957) 25.706 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.161 ( 22.489 22.489 -12.168) 34.053 2.598 ( -1.224 -1.224 6.145) 6.384 2.839 ( 18.549 18.549 -1.335) 26.266 3.742 ( -9.259 -9.259 -11.176) 17.216 4.090 ( 13.569 13.569 4.488) 19.707 4.555 ( 4.465 4.465 -3.255) 7.104 5.523 ( 5.134 5.134 6.288) 9.605 5.898 ( -3.141 -3.141 5.867) 7.360 5.941 ( 4.574 4.574 -1.461) 6.632 6.228 ( 16.791 16.791 -1.195) 23.776 6.834 ( -3.968 -3.968 -2.678) 6.217 7.154 ( 7.042 7.042 5.234) 11.251 10.824 ( -6.806 -6.806 0.974) 9.675 11.191 ( -1.393 -1.393 0.230) 1.983 13.389 ( -25.339 -25.339 9.673) 37.118 13.768 ( -29.431 -29.431 -0.280) 41.623 16.560 ( 19.288 19.288 -15.206) 31.229 16.902 ( 9.696 9.696 -1.447) 13.789 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.521 ( 8.694 9.971 -4.478) 13.966 2.740 ( 19.610 1.396 -1.813) 19.743 3.244 ( 18.722 13.696 -2.818) 23.367 3.543 ( -7.493 -13.483 -6.405) 16.703 4.359 ( 11.867 14.677 3.738) 19.240 4.606 ( 1.415 5.015 -3.343) 6.191 5.468 ( -7.974 15.051 5.638) 17.941 5.729 ( -10.294 6.650 2.694) 12.548 6.086 ( 7.778 -2.356 0.699) 8.157 6.619 ( 10.948 6.475 -2.399) 12.944 6.802 ( 8.079 -4.759 1.256) 9.460 7.309 ( 7.913 9.492 3.864) 12.948 10.821 ( 6.004 -21.046 0.442) 21.890 11.198 ( 2.515 -4.914 0.192) 5.524 12.848 ( -27.964 -21.610 6.277) 35.894 13.179 ( -29.857 -35.226 -0.076) 46.177 16.867 ( 11.850 20.332 -10.335) 25.702 17.057 ( 5.944 14.622 -1.892) 15.897 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.661 ( 7.462 -6.279 2.477) 10.062 3.106 ( 6.465 -3.263 -5.207) 8.919 3.363 ( 7.311 3.594 -7.221) 10.886 3.698 ( 14.876 6.146 -4.171) 16.627 4.505 ( 2.693 11.969 3.037) 12.639 4.676 ( 6.163 8.501 -2.429) 10.778 5.270 ( -10.434 15.978 4.569) 19.623 5.516 ( -11.015 9.931 -0.016) 14.831 6.234 ( 7.029 -1.886 2.259) 7.620 6.597 ( -4.820 0.251 -1.821) 5.159 7.150 ( 17.593 0.039 3.562) 17.950 7.449 ( 5.609 7.689 3.717) 10.218 11.038 ( 15.190 -28.936 -0.123) 32.680 11.307 ( 8.797 -11.028 0.306) 14.110 12.307 ( -25.920 -18.696 3.687) 32.171 12.581 ( -29.886 -38.398 -0.113) 48.658 17.045 ( 6.401 21.174 -7.050) 23.217 17.141 ( 2.595 18.111 -2.436) 18.457 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.825 ( 8.818 -11.613 2.630) 14.816 3.005 ( -8.908 -13.509 0.597) 16.193 3.672 ( 15.426 11.228 -10.400) 21.730 3.855 ( -1.103 8.388 -8.827) 12.226 4.582 ( 6.917 11.575 4.156) 14.110 4.728 ( -4.018 9.957 1.858) 10.897 5.153 ( 1.635 15.082 0.765) 15.190 5.298 ( -10.374 12.441 -1.296) 16.251 6.368 ( 6.419 -0.918 2.306) 6.882 6.490 ( -5.800 -0.247 0.712) 5.849 7.418 ( 9.009 1.517 3.799) 9.894 7.508 ( -0.291 4.299 3.841) 5.773 11.401 ( 20.403 -25.541 0.088) 32.690 11.563 ( 17.323 -23.874 0.392) 29.499 11.827 ( -22.271 -17.300 1.743) 28.255 12.010 ( -26.565 -37.753 -0.104) 46.162 17.135 ( 2.844 21.292 -4.879) 22.028 17.164 ( -0.175 20.312 -3.392) 20.593 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.512 ( -2.265 -2.265 12.025) 12.445 3.001 ( 10.052 10.052 -9.018) 16.836 3.337 ( 0.013 0.013 -6.528) 6.528 3.577 ( 17.312 17.312 -3.704) 24.762 4.601 ( 7.170 7.170 3.715) 10.799 4.696 ( 6.522 6.522 -3.358) 9.816 5.593 ( -2.324 -2.324 8.399) 9.019 5.796 ( -0.402 -0.402 4.946) 4.978 6.082 ( 3.125 3.125 -2.799) 5.232 6.671 ( -3.713 -3.713 -3.156) 6.126 6.898 ( 15.539 15.539 -0.076) 21.976 7.484 ( 7.604 7.604 3.271) 11.240 10.543 ( -6.644 -6.644 0.192) 9.398 11.123 ( -2.272 -2.272 0.190) 3.218 12.383 ( -24.434 -24.434 4.401) 34.834 12.492 ( -33.531 -33.531 -0.116) 47.421 17.197 ( 12.987 12.987 -7.586) 19.871 17.299 ( 9.658 9.658 -2.700) 13.923 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.514 ( 2.452 -6.594 13.488) 15.213 2.928 ( -9.438 -11.670 3.386) 15.386 3.618 ( 19.310 17.972 -12.415) 29.155 3.909 ( 14.325 13.246 -5.933) 20.393 4.660 ( 1.832 4.138 2.955) 5.404 4.855 ( 6.324 8.602 -1.818) 10.831 5.473 ( -6.912 4.848 7.508) 11.298 5.715 ( -6.876 9.502 1.553) 11.832 6.196 ( 7.158 -1.711 -0.762) 7.399 6.583 ( -4.914 -1.802 -2.643) 5.864 7.229 ( 15.805 7.774 1.018) 17.643 7.597 ( 3.379 6.640 3.188) 8.104 10.553 ( 7.247 -18.220 -0.213) 19.610 11.124 ( 2.762 -7.889 0.309) 8.364 11.848 ( -30.962 -34.400 -0.072) 46.282 11.907 ( -22.594 -21.212 2.674) 31.106 17.395 ( 7.112 13.995 -5.770) 16.725 17.444 ( 5.073 12.328 -3.331) 13.741 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.601 ( 5.985 -10.137 12.232) 16.977 2.745 ( -8.409 -12.103 8.753) 17.141 3.950 ( 12.653 15.559 -11.354) 23.046 4.076 ( 1.040 12.880 -9.347) 15.948 4.737 ( 6.506 4.388 4.090) 8.849 4.875 ( -4.820 4.564 1.793) 6.875 5.421 ( 3.044 11.926 2.493) 12.558 5.553 ( -8.542 12.777 -0.097) 15.370 6.341 ( 7.124 -1.888 0.124) 7.371 6.474 ( -6.112 -1.536 -0.972) 6.377 7.487 ( 9.675 5.247 2.150) 11.214 7.608 ( -2.530 5.388 2.897) 6.620 10.815 ( 18.594 -26.640 -0.351) 32.489 11.244 ( 7.658 -14.358 0.636) 16.285 11.272 ( -24.593 -31.096 -0.167) 39.646 11.510 ( -16.860 -17.946 1.443) 24.666 17.490 ( 2.665 14.402 -4.669) 15.373 17.505 ( 1.118 13.895 -3.920) 14.480 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.429 ( -1.819 -1.819 18.321) 18.501 2.706 ( -10.073 -10.073 10.444) 17.664 3.980 ( 16.997 16.997 -11.893) 26.819 4.175 ( 12.214 12.214 -7.394) 18.789 4.713 ( 2.138 2.138 3.421) 4.566 4.963 ( 1.305 1.305 -0.193) 1.855 5.535 ( 3.324 3.324 5.479) 7.219 5.842 ( 1.881 1.881 2.095) 3.386 6.191 ( 2.282 2.282 -2.348) 3.991 6.524 ( -4.055 -4.055 -2.688) 6.334 7.423 ( 10.540 10.540 0.766) 14.925 7.696 ( 2.991 2.991 2.849) 5.099 10.335 ( -3.541 -3.541 -0.469) 5.030 11.006 ( -3.421 -3.421 0.481) 4.862 11.216 ( -28.652 -28.652 -0.325) 40.522 11.499 ( -19.139 -19.139 1.990) 27.140 17.610 ( 7.805 7.805 -4.906) 12.080 17.634 ( 6.819 6.819 -4.008) 10.444 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.440 ( 2.849 -5.736 19.064) 20.111 2.537 ( -6.763 -8.569 16.077) 19.433 4.253 ( 9.648 13.984 -10.484) 19.964 4.333 ( 2.254 12.107 -9.378) 15.479 4.781 ( 5.351 0.612 4.126) 6.784 4.907 ( -5.938 -1.017 2.663) 6.587 5.641 ( 7.096 10.352 1.271) 12.615 5.785 ( -6.313 9.985 0.281) 11.817 6.291 ( 6.671 -2.950 -1.384) 7.425 6.423 ( -6.090 -3.673 -1.809) 7.339 7.609 ( 7.458 6.352 1.522) 9.914 7.706 ( -2.149 4.001 2.324) 5.102 10.405 ( 10.160 -14.120 -0.600) 17.406 10.719 ( -20.869 -22.863 -0.521) 30.960 11.009 ( 4.039 -9.718 0.827) 10.556 11.176 ( -12.673 -15.016 1.345) 19.695 17.713 ( 2.700 8.115 -4.530) 9.678 17.720 ( 1.934 7.823 -4.333) 9.149 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.376 ( -0.727 -0.727 22.338) 22.362 2.410 ( -4.103 -4.103 21.159) 21.940 4.475 ( 7.538 7.538 -9.926) 14.566 4.514 ( 4.448 4.448 -10.354) 12.115 4.788 ( 1.243 1.243 4.954) 5.257 4.851 ( -4.023 -4.023 3.718) 6.797 5.829 ( 7.958 7.958 -0.305) 11.259 5.912 ( 1.190 1.190 -0.349) 1.718 6.256 ( 0.858 0.858 -1.734) 2.117 6.330 ( -5.205 -5.205 -1.759) 7.568 7.716 ( 3.880 3.880 1.594) 5.713 7.752 ( 0.347 0.347 1.921) 1.983 10.258 ( -0.632 -0.632 -0.787) 1.191 10.372 ( -11.793 -11.793 -0.757) 16.695 10.886 ( -2.006 -2.006 1.058) 3.027 10.942 ( -7.687 -7.687 1.243) 10.941 17.819 ( 2.666 2.666 -4.523) 5.888 17.821 ( 2.428 2.428 -4.507) 5.666 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.229 ( 0.000 0.000 12.979) 12.979 1.229 ( 0.000 0.000 12.979) 12.979 2.235 ( 0.000 0.000 24.816) 24.816 2.717 ( 0.000 0.000 -5.519) 5.519 2.717 ( 0.000 0.000 -5.519) 5.519 4.652 ( 0.000 0.000 0.547) 0.547 4.652 ( 0.000 0.000 0.547) 0.547 5.478 ( 0.000 -0.000 -17.036) 17.036 5.804 ( 0.000 0.000 -0.198) 0.198 5.804 ( -0.000 0.000 -0.198) 0.198 7.035 ( 0.000 0.000 -0.630) 0.630 8.031 ( 0.000 0.000 5.145) 5.145 11.239 ( 0.000 0.000 -0.158) 0.158 11.239 ( 0.000 0.000 -0.158) 0.158 11.275 ( 0.000 0.000 0.232) 0.232 15.607 ( 0.000 0.000 -0.146) 0.146 15.607 ( 0.000 0.000 -0.146) 0.146 17.358 ( 0.000 0.000 0.417) 0.417 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.459 ( 20.825 0.000 11.424) 23.752 1.517 ( 16.803 0.000 19.478) 25.724 2.144 ( 1.828 0.000 6.250) 6.512 2.788 ( 6.979 0.000 -5.668) 8.990 2.862 ( 11.173 0.000 -2.282) 11.404 4.640 ( -1.286 0.000 0.550) 1.399 4.880 ( 17.594 0.000 2.909) 17.833 5.216 ( -15.137 0.000 -11.737) 19.154 5.769 ( -3.484 0.000 -0.196) 3.490 5.943 ( 8.069 0.000 -2.908) 8.577 7.017 ( -1.607 0.000 1.176) 1.991 7.731 ( -21.438 0.000 6.090) 22.286 11.272 ( 0.084 0.000 0.193) 0.210 11.316 ( 7.608 0.000 -0.157) 7.609 12.070 ( 67.668 0.000 -8.873) 68.247 15.543 ( -7.151 0.000 -0.233) 7.154 15.557 ( -5.017 0.000 -0.147) 5.019 17.094 ( -23.700 0.000 1.635) 23.756 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.522 ( -7.606 0.000 16.504) 18.172 1.959 ( 27.542 0.000 9.446) 29.117 2.615 ( 35.741 0.000 -6.717) 36.367 2.986 ( 12.596 0.000 -5.988) 13.947 3.095 ( 11.631 0.000 -2.340) 11.864 4.600 ( -2.670 0.000 0.565) 2.729 4.749 ( -17.433 0.000 -4.953) 18.123 5.506 ( 29.311 0.000 2.468) 29.414 5.666 ( -6.864 0.000 -0.199) 6.867 6.082 ( 6.649 0.000 -2.535) 7.116 6.986 ( -0.968 0.000 4.361) 4.467 7.366 ( -14.461 0.000 3.109) 14.791 11.279 ( 0.765 0.000 0.261) 0.809 11.539 ( 14.657 0.000 -0.156) 14.658 13.423 ( 60.834 0.000 -10.242) 61.690 15.272 ( -20.962 0.000 -2.143) 21.071 15.408 ( -9.936 0.000 -0.150) 9.937 16.590 ( -22.521 0.000 1.596) 22.577 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.470 ( 4.589 0.000 0.664) 4.637 2.508 ( 26.892 0.000 8.130) 28.095 3.276 ( 16.150 0.000 -6.117) 17.269 3.284 ( 25.730 0.000 -2.482) 25.849 3.321 ( 13.873 0.000 -7.407) 15.727 4.429 ( -14.780 0.000 -4.437) 15.432 4.532 ( -4.266 0.000 0.609) 4.309 5.497 ( -10.024 0.000 -0.238) 10.027 6.031 ( 19.646 0.000 5.579) 20.423 6.257 ( 12.594 0.000 -3.423) 13.051 7.005 ( 3.525 0.000 6.820) 7.677 7.157 ( -6.042 0.000 1.332) 6.187 11.311 ( 2.731 0.000 0.251) 2.743 11.892 ( 20.546 0.000 -0.154) 20.547 14.215 ( 3.446 0.000 12.246) 12.722 14.894 ( 0.321 0.000 -20.369) 20.371 15.163 ( -14.641 0.000 -0.153) 14.642 16.268 ( -10.766 0.000 0.206) 10.768 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.719 ( 19.572 0.000 -10.152) 22.048 3.014 ( 23.769 0.000 6.797) 24.721 3.502 ( 8.695 0.000 0.848) 8.736 3.616 ( 17.699 0.000 -5.621) 18.570 3.723 ( 13.593 0.000 -11.181) 17.600 4.136 ( -15.315 0.000 -5.206) 16.175 4.428 ( -6.213 0.000 0.735) 6.256 5.269 ( -12.830 0.000 -0.373) 12.836 6.287 ( 8.981 0.000 6.430) 11.045 6.507 ( 8.493 0.000 -3.507) 9.189 7.087 ( 4.883 0.000 4.623) 6.724 7.219 ( 12.295 0.000 5.496) 13.467 11.401 ( 6.624 0.000 0.154) 6.626 12.346 ( 24.725 0.000 -0.151) 24.726 13.711 ( -35.636 0.000 9.274) 36.823 14.828 ( -18.974 0.000 -0.155) 18.975 15.254 ( 20.102 0.000 -13.703) 24.328 16.104 ( -6.709 0.000 -0.539) 6.730 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.199 ( 27.314 0.000 -13.530) 30.482 3.450 ( 19.874 0.000 5.075) 20.512 3.654 ( 5.695 0.000 0.395) 5.709 3.759 ( -16.046 0.000 -8.113) 17.980 3.898 ( -0.777 0.000 -9.870) 9.900 3.972 ( 17.934 0.000 -4.365) 18.458 4.281 ( -8.668 0.000 1.062) 8.733 4.989 ( -15.127 0.000 -0.718) 15.145 6.424 ( 5.019 0.000 6.616) 8.304 6.582 ( 0.307 0.000 -0.974) 1.022 7.278 ( 12.921 0.000 3.894) 13.496 7.477 ( 11.038 0.000 5.896) 12.514 11.590 ( 12.723 0.000 0.175) 12.724 12.863 ( 26.887 0.000 -0.149) 26.887 13.010 ( -33.582 0.000 4.612) 33.897 14.411 ( -22.709 0.000 -0.154) 22.709 15.563 ( 11.435 0.000 -7.068) 13.443 15.980 ( -5.938 0.000 -1.129) 6.044 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.764 ( 28.565 0.000 -12.773) 31.291 3.307 ( -25.406 0.000 -10.091) 27.337 3.783 ( 5.233 0.000 -3.179) 6.123 3.804 ( 15.713 0.000 3.231) 16.042 3.869 ( -3.142 0.000 -6.738) 7.435 4.077 ( -11.819 0.000 1.834) 11.961 4.327 ( 17.599 0.000 -2.769) 17.815 4.671 ( -16.747 0.000 -1.465) 16.811 6.504 ( 3.298 0.000 5.041) 6.024 6.559 ( -2.169 0.000 2.384) 3.223 7.517 ( 9.295 0.000 4.237) 10.215 7.604 ( 1.051 0.000 5.038) 5.147 11.917 ( 20.291 0.000 0.696) 20.303 12.397 ( -27.698 0.000 2.063) 27.774 13.403 ( 27.060 0.000 -0.149) 27.060 13.929 ( -25.533 0.000 -0.152) 25.533 15.740 ( 6.988 0.000 -3.712) 7.913 15.864 ( -5.839 0.000 -2.014) 6.177 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.487 ( 11.957 11.957 8.561) 18.954 1.628 ( -2.304 -2.304 24.205) 24.424 2.328 ( 21.745 21.745 -1.876) 30.810 2.710 ( -0.310 -0.310 -4.114) 4.138 3.075 ( 13.511 13.511 -4.945) 19.736 4.820 ( 0.946 0.946 3.419) 3.672 4.886 ( 11.189 11.189 0.735) 15.841 5.078 ( -5.859 -5.859 -8.386) 11.789 5.809 ( 0.365 0.365 -0.729) 0.893 5.952 ( 2.420 2.420 -2.853) 4.455 6.999 ( -1.610 -1.610 2.202) 3.168 7.576 ( -12.798 -12.798 5.208) 18.834 11.161 ( -2.354 -2.354 -0.052) 3.329 11.310 ( 0.038 0.038 0.479) 0.482 12.797 ( 56.379 56.379 -11.331) 80.534 15.396 ( -10.590 -10.590 -0.216) 14.978 15.560 ( -4.845 -4.845 -0.487) 6.869 16.900 ( -16.844 -16.844 1.786) 23.888 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.492 ( -6.139 -2.325 13.611) 15.111 1.906 ( 26.685 0.552 5.908) 27.337 2.785 ( 9.097 -6.374 -3.277) 11.581 2.894 ( 28.878 18.942 -2.624) 34.636 3.348 ( 13.606 15.221 -7.045) 21.597 4.642 ( -12.640 -6.402 -1.932) 14.299 4.862 ( -4.921 21.524 0.084) 22.079 5.479 ( 29.911 -2.413 2.923) 30.150 5.737 ( -6.409 6.012 -1.036) 8.848 6.049 ( 6.533 -3.188 -2.308) 7.627 6.966 ( -1.195 -1.861 3.807) 4.402 7.321 ( -11.450 -4.176 2.911) 12.530 11.224 ( 5.628 -8.375 -0.010) 10.091 11.341 ( 5.298 -9.237 0.467) 10.659 13.908 ( 48.486 38.421 -5.800) 62.134 15.118 ( -17.646 -13.437 -1.628) 22.239 15.331 ( -16.695 -9.057 -3.846) 19.379 16.577 ( -12.619 -0.306 0.879) 12.654 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.487 ( 6.829 2.894 -0.802) 7.460 2.466 ( 27.999 -1.538 4.996) 28.483 2.999 ( 12.484 -13.395 -1.837) 18.403 3.426 ( 22.353 11.125 -4.939) 25.452 3.606 ( 12.048 14.067 -6.974) 19.790 4.404 ( -10.873 -0.934 -2.007) 11.096 4.762 ( -5.520 21.193 1.184) 21.932 5.569 ( -9.914 6.704 -0.861) 11.999 6.018 ( 19.859 -1.273 5.520) 20.651 6.233 ( 13.716 -2.454 -3.348) 14.331 6.979 ( 3.497 -2.713 4.793) 6.524 7.147 ( -5.448 -0.558 2.332) 5.952 11.290 ( 2.587 -2.087 0.227) 3.332 11.592 ( 18.057 -24.416 0.039) 30.368 14.273 ( -21.533 -2.079 14.890) 26.263 14.868 ( -10.992 -17.936 -0.868) 21.054 15.148 ( 13.684 18.794 -21.421) 31.612 16.412 ( -5.210 11.975 0.002) 13.059 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.763 ( 19.964 5.262 -10.534) 23.178 2.982 ( 23.085 -1.696 4.163) 23.518 3.259 ( 13.011 -14.308 -0.975) 19.363 3.742 ( 8.218 -1.717 -11.690) 14.392 3.833 ( 11.618 13.024 0.110) 17.454 4.205 ( -8.951 8.246 -3.203) 12.584 4.636 ( -7.284 19.284 0.926) 20.634 5.344 ( -12.578 7.067 -1.045) 14.465 6.272 ( 8.874 -1.618 6.048) 10.861 6.503 ( 8.663 -0.346 -3.573) 9.378 7.118 ( 6.451 2.884 4.540) 8.400 7.162 ( 11.402 -5.270 4.789) 13.443 11.370 ( 6.036 -3.013 0.142) 6.747 12.011 ( 23.349 -28.963 -0.084) 37.203 13.628 ( -35.858 -8.702 8.028) 37.762 14.511 ( -21.080 -27.079 0.185) 34.317 15.564 ( 19.054 26.688 -12.564) 35.116 16.327 ( -3.932 18.168 -0.493) 18.596 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.234 ( 26.219 4.227 -13.423) 29.757 3.339 ( 9.798 -5.934 -0.492) 11.465 3.486 ( 9.172 -13.179 -0.586) 16.068 3.802 ( 0.369 -7.400 -7.628) 10.634 3.945 ( -2.623 15.586 0.715) 15.821 4.182 ( 10.106 13.668 -5.140) 17.759 4.470 ( -9.165 17.579 0.752) 19.839 5.073 ( -14.495 7.774 -1.512) 16.517 6.409 ( 5.202 -1.485 6.201) 8.229 6.574 ( 0.151 -0.651 -1.284) 1.447 7.305 ( 11.848 2.734 3.780) 12.733 7.430 ( 11.920 -4.509 5.447) 13.860 11.548 ( 12.168 -4.203 0.155) 12.874 12.504 ( 25.760 -31.420 -0.025) 40.630 12.936 ( -32.753 -7.623 4.068) 33.874 14.059 ( -24.103 -30.439 -0.110) 38.826 15.857 ( 10.977 25.323 -6.724) 28.407 16.243 ( -4.520 21.703 -1.066) 22.194 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.764 ( 25.958 0.731 -12.267) 28.720 3.221 ( -18.231 -5.603 -8.893) 21.044 3.659 ( 7.833 -9.378 -1.529) 12.314 3.782 ( -4.256 -6.879 -5.859) 9.988 4.011 ( 10.464 16.583 3.262) 19.878 4.239 ( -10.657 14.097 2.415) 17.836 4.472 ( 14.087 12.488 -3.695) 19.185 4.774 ( -15.399 9.256 -2.390) 18.126 6.493 ( 3.433 -1.090 4.667) 5.895 6.549 ( -2.218 -0.872 1.998) 3.110 7.517 ( 7.857 0.118 4.054) 8.842 7.577 ( 2.237 -2.462 4.724) 5.778 11.865 ( 19.768 -5.262 0.655) 20.467 12.333 ( -27.058 -6.373 1.970) 27.868 13.033 ( 26.604 -32.623 -0.223) 42.096 13.559 ( -25.974 -32.371 -0.176) 41.504 16.028 ( 6.812 24.613 -3.634) 25.795 16.146 ( -5.285 23.672 -1.984) 24.336 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.482 ( 2.846 2.846 5.769) 7.034 2.091 ( 17.423 17.423 2.766) 24.795 2.699 ( -0.141 -0.141 -0.581) 0.614 3.314 ( 19.327 19.327 -4.009) 27.625 3.632 ( 12.638 12.638 -7.574) 19.412 4.506 ( -5.447 -5.447 0.038) 7.703 5.353 ( 9.240 9.240 4.892) 13.953 5.472 ( 17.167 17.167 1.148) 24.305 5.844 ( 1.607 1.607 -2.107) 3.099 5.988 ( 0.053 0.053 -1.445) 1.447 6.923 ( -2.225 -2.225 1.986) 3.721 7.223 ( -4.927 -4.927 3.020) 7.594 11.054 ( -3.536 -3.536 0.515) 5.028 11.264 ( -1.944 -1.944 0.435) 2.783 14.476 ( 2.799 2.799 15.381) 15.883 14.769 ( -20.763 -20.763 -0.290) 29.365 15.232 ( 11.923 11.923 -23.764) 29.139 16.603 ( 2.784 2.784 0.060) 3.938 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.635 ( 12.522 12.492 -4.105) 18.158 2.532 ( 24.875 9.001 1.376) 26.489 2.783 ( 8.138 -7.790 1.281) 11.338 3.583 ( 6.322 1.866 -11.119) 12.926 3.867 ( 12.250 13.431 -0.064) 18.179 4.447 ( -1.110 5.286 1.048) 5.502 5.275 ( -7.041 27.105 3.365) 28.206 5.739 ( -9.164 9.911 -1.915) 13.633 5.987 ( 18.667 -1.307 4.844) 19.329 6.159 ( 17.956 -4.662 -2.717) 18.749 6.895 ( 0.211 -5.489 0.448) 5.511 7.160 ( -0.510 2.296 3.832) 4.496 11.114 ( 8.829 -19.811 0.534) 21.696 11.243 ( 0.257 -3.180 0.243) 3.199 14.047 ( -32.794 -18.882 10.705) 39.327 14.356 ( -22.014 -29.492 0.748) 36.810 15.718 ( 26.318 31.505 -17.355) 44.569 16.665 ( 2.908 12.439 -0.269) 12.777 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.963 ( 19.769 15.157 -10.486) 27.027 2.977 ( 14.948 -5.729 3.834) 16.461 3.028 ( 18.543 -0.732 -1.440) 18.613 3.614 ( -0.789 -9.373 -9.466) 13.344 4.118 ( 11.961 14.861 2.156) 19.198 4.420 ( -1.966 11.163 -0.964) 11.376 5.108 ( -9.651 25.721 2.143) 27.555 5.525 ( -12.041 10.556 -1.848) 16.120 6.218 ( 8.651 -3.914 4.545) 10.527 6.503 ( 9.412 0.822 -3.275) 9.999 7.005 ( 12.786 -9.310 3.318) 16.161 7.221 ( 6.499 6.752 3.686) 10.071 11.275 ( 4.578 -9.256 0.093) 10.326 11.391 ( 17.126 -26.999 0.242) 31.973 13.366 ( -34.235 -17.244 6.175) 38.826 13.881 ( -25.478 -34.510 0.210) 42.896 16.152 ( 17.088 29.569 -10.249) 35.656 16.705 ( 0.953 18.422 -0.596) 18.456 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.390 ( 22.215 11.421 -11.585) 27.535 3.236 ( 9.217 -10.883 1.543) 14.345 3.273 ( 5.194 -1.279 -3.245) 6.257 3.642 ( 4.404 -6.988 -5.360) 9.846 4.276 ( 2.571 16.528 3.787) 17.150 4.443 ( 7.076 12.034 -3.107) 14.302 4.899 ( -10.727 23.488 1.164) 25.848 5.269 ( -13.471 11.261 -2.257) 17.703 6.362 ( 5.917 -3.265 4.728) 8.247 6.562 ( -0.648 -0.493 -1.821) 1.994 7.313 ( 14.551 -6.424 4.308) 16.479 7.388 ( 9.063 5.368 3.293) 11.036 11.422 ( 10.685 -8.903 0.076) 13.908 11.793 ( 22.557 -36.232 0.063) 42.679 12.713 ( -30.877 -14.499 3.412) 34.281 13.352 ( -27.290 -38.436 -0.070) 47.139 16.414 ( 9.808 28.034 -6.069) 30.313 16.701 ( -1.361 22.489 -1.166) 22.560 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.813 ( 19.360 3.828 -8.745) 21.586 3.132 ( -12.101 -3.894 -5.207) 13.737 3.493 ( 10.948 -5.679 -1.825) 12.467 3.660 ( -4.623 -3.610 -5.440) 8.000 4.367 ( 8.313 17.524 4.088) 19.822 4.539 ( -4.459 13.857 2.597) 14.786 4.783 ( 4.863 18.398 -2.680) 19.218 4.999 ( -13.242 12.796 -2.914) 18.643 6.460 ( 4.043 -2.198 3.476) 5.767 6.526 ( -2.627 -1.417 1.037) 3.160 7.518 ( 5.526 -2.630 3.934) 7.275 7.530 ( 4.019 1.027 3.463) 5.404 11.710 ( 18.347 -10.256 0.544) 21.026 12.146 ( -24.307 -12.556 1.828) 27.420 12.279 ( 24.510 -39.699 -0.287) 46.656 12.806 ( -27.280 -40.674 -0.145) 48.976 16.564 ( 5.725 26.870 -3.594) 27.708 16.653 ( -3.406 25.204 -2.100) 25.519 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.963 ( 19.298 19.298 -7.789) 28.381 2.704 ( 0.544 0.544 4.506) 4.571 2.815 ( 18.153 18.153 -1.056) 25.694 3.523 ( -5.827 -5.827 -9.786) 12.794 4.145 ( 13.919 13.919 1.501) 19.742 4.558 ( 4.352 4.352 1.894) 6.439 5.644 ( 4.923 4.923 5.884) 9.116 5.910 ( 2.955 2.955 -1.547) 4.456 5.963 ( -1.595 -1.595 1.119) 2.517 6.213 ( 17.969 17.969 -0.458) 25.417 6.784 ( -4.723 -4.723 -2.163) 7.020 7.243 ( 5.849 5.849 3.571) 9.009 10.841 ( -7.022 -7.022 0.688) 9.954 11.195 ( -1.458 -1.458 0.161) 2.068 13.564 ( -28.794 -28.794 7.649) 41.432 13.763 ( -29.336 -29.336 -0.198) 41.488 16.285 ( 24.405 24.405 -11.904) 36.509 16.885 ( 9.345 9.345 -0.494) 13.225 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.347 ( 17.820 22.433 -9.250) 30.105 2.813 ( 10.624 -6.321 5.493) 13.528 3.188 ( 15.242 12.009 -2.742) 19.598 3.419 ( -1.552 -9.111 -5.607) 10.810 4.405 ( 11.851 13.608 1.094) 18.078 4.601 ( 0.407 6.629 1.623) 6.836 5.560 ( -9.526 17.152 3.991) 20.022 5.743 ( -11.527 10.542 -0.852) 15.644 6.115 ( 9.237 -6.240 1.882) 11.305 6.565 ( 5.726 5.924 -2.809) 8.705 6.823 ( 15.440 -7.421 0.846) 17.152 7.380 ( 7.439 8.708 3.039) 11.849 10.829 ( 5.434 -21.057 0.324) 21.749 11.202 ( 2.534 -4.951 0.136) 5.564 12.958 ( -30.754 -23.307 4.581) 38.859 13.178 ( -29.771 -35.369 0.051) 46.231 16.680 ( 15.539 22.853 -8.018) 28.775 17.033 ( 5.470 14.139 -0.833) 15.183 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.646 ( 12.534 11.675 -3.605) 17.504 3.077 ( 10.264 -4.220 2.494) 11.374 3.249 ( 1.785 -1.199 -4.739) 5.204 3.605 ( 11.411 4.536 -4.932) 13.233 4.572 ( 3.036 12.217 3.527) 13.073 4.651 ( 7.559 9.155 -0.803) 11.900 5.334 ( -11.950 18.567 2.446) 22.215 5.503 ( -12.298 11.869 -1.206) 17.134 6.282 ( 7.363 -4.616 2.425) 9.022 6.553 ( -2.527 -0.589 -2.354) 3.503 7.209 ( 18.017 -2.678 2.362) 18.367 7.516 ( 5.621 7.131 2.893) 9.530 11.037 ( 14.900 -28.865 -0.064) 32.484 11.313 ( 8.979 -11.120 0.224) 14.295 12.371 ( -27.793 -19.537 2.676) 34.078 12.579 ( -30.027 -38.426 -0.064) 48.767 16.919 ( 8.881 22.101 -5.371) 24.417 17.104 ( 1.800 17.619 -1.420) 17.768 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.866 ( 9.811 0.243 1.418) 9.916 3.037 ( -7.225 -5.669 2.609) 9.547 3.493 ( 14.369 6.577 -7.483) 17.485 3.688 ( -3.688 6.609 -7.777) 10.851 4.662 ( 6.982 11.372 3.794) 13.873 4.765 ( 0.373 9.100 1.662) 9.258 5.161 ( -2.293 18.023 0.171) 18.170 5.270 ( -10.397 14.128 -1.541) 17.609 6.407 ( 5.238 -3.028 1.683) 6.280 6.494 ( -3.539 -1.872 -0.200) 4.009 7.483 ( 9.206 -0.124 2.676) 9.588 7.575 ( -0.329 3.397 2.835) 4.437 11.403 ( 21.241 -26.660 0.065) 34.087 11.571 ( 17.211 -22.928 0.346) 28.671 11.856 ( -24.003 -18.095 1.219) 30.084 12.009 ( -26.278 -37.261 -0.050) 45.595 17.049 ( 4.552 21.359 -3.577) 22.129 17.108 ( -1.379 19.975 -2.316) 20.156 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.730 ( 0.757 0.757 9.765) 9.823 2.820 ( 20.267 20.267 -8.364) 29.858 3.241 ( -4.973 -4.973 -3.552) 7.879 3.499 ( 15.611 15.611 -4.015) 22.439 4.651 ( 10.949 10.949 0.028) 15.485 4.687 ( 2.504 2.504 2.847) 4.543 5.715 ( -1.673 -1.673 4.482) 5.068 5.880 ( -1.480 -1.480 3.334) 3.936 6.031 ( 3.164 3.164 -2.173) 4.974 6.604 ( -3.825 -3.825 -3.305) 6.339 6.897 ( 15.786 15.786 0.014) 22.325 7.545 ( 7.385 7.385 2.688) 10.784 10.547 ( -7.006 -7.006 0.136) 9.909 11.126 ( -2.237 -2.237 0.133) 3.166 12.460 ( -26.054 -26.054 3.209) 36.985 12.490 ( -33.522 -33.522 -0.082) 47.407 17.055 ( 14.947 14.947 -6.152) 22.016 17.264 ( 9.087 9.087 -1.215) 12.909 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.755 ( 2.754 0.581 10.463) 10.835 3.012 ( -2.802 -4.658 5.665) 7.851 3.379 ( 18.636 15.529 -11.795) 26.974 3.787 ( 11.385 12.032 -6.185) 17.682 4.727 ( 2.489 4.246 3.485) 6.031 4.836 ( 7.245 8.715 -0.489) 11.344 5.583 ( -8.825 6.094 4.019) 11.452 5.735 ( -9.424 10.975 0.533) 14.476 6.188 ( 8.676 -4.479 -0.138) 9.765 6.527 ( -3.612 -2.167 -2.777) 5.045 7.247 ( 16.909 6.655 0.771) 18.187 7.655 ( 3.209 6.278 2.525) 7.489 10.549 ( 6.981 -18.426 -0.149) 19.704 11.129 ( 2.957 -7.813 0.221) 8.357 11.846 ( -30.986 -34.702 -0.100) 46.523 11.954 ( -23.918 -21.755 1.982) 32.393 17.286 ( 8.542 14.818 -4.695) 17.737 17.397 ( 4.360 11.762 -1.791) 12.671 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.830 ( 4.453 -2.762 10.671) 11.888 2.924 ( -4.838 -5.259 9.174) 11.628 3.726 ( 14.046 15.137 -10.985) 23.389 3.891 ( -1.704 12.583 -9.067) 15.602 4.813 ( 6.000 4.243 3.400) 8.098 4.907 ( -1.227 4.896 1.339) 5.222 5.464 ( -1.028 12.353 1.797) 12.525 5.551 ( -8.171 13.599 -0.161) 15.866 6.341 ( 6.579 -3.635 -0.081) 7.517 6.450 ( -4.457 -2.612 -1.295) 5.325 7.525 ( 10.531 4.259 1.605) 11.473 7.659 ( -3.038 4.731 2.204) 6.039 10.809 ( 18.622 -26.846 -0.247) 32.673 11.255 ( 5.132 -15.831 0.533) 16.650 11.269 ( -21.731 -29.870 -0.203) 36.939 11.535 ( -17.734 -18.005 1.054) 25.294 17.406 ( 3.781 14.497 -3.535) 15.393 17.442 ( 0.211 13.542 -2.572) 13.786 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.758 ( 0.577 0.577 14.640) 14.663 2.914 ( -4.514 -4.514 10.580) 12.357 3.737 ( 17.926 17.926 -12.323) 28.188 4.025 ( 10.414 10.414 -7.534) 16.543 4.787 ( 2.595 2.595 3.699) 5.210 4.961 ( 3.219 3.219 -0.229) 4.558 5.629 ( 0.537 0.537 4.022) 4.093 5.873 ( 0.642 0.642 1.006) 1.355 6.150 ( 2.601 2.601 -1.760) 4.077 6.471 ( -3.441 -3.441 -2.553) 5.495 7.437 ( 10.955 10.955 0.564) 15.503 7.747 ( 2.593 2.593 2.191) 4.272 10.327 ( -3.740 -3.740 -0.337) 5.300 11.015 ( -3.198 -3.198 0.342) 4.535 11.211 ( -28.834 -28.834 -0.232) 40.778 11.533 ( -19.749 -19.749 1.425) 27.966 17.516 ( 8.468 8.468 -4.067) 12.647 17.575 ( 6.250 6.250 -2.272) 9.126 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.785 ( 2.088 -1.455 15.497) 15.704 2.838 ( -3.189 -3.293 14.067) 14.796 4.035 ( 10.994 14.603 -11.088) 21.379 4.144 ( 0.489 11.660 -9.442) 15.012 4.857 ( 4.776 0.855 3.408) 5.930 4.953 ( -3.626 -0.083 1.787) 4.043 5.671 ( 4.318 8.911 1.561) 10.025 5.789 ( -6.598 9.829 0.088) 11.839 6.265 ( 6.849 -3.756 -1.191) 7.901 6.386 ( -5.148 -3.833 -1.721) 6.645 7.636 ( 8.224 6.153 1.109) 10.331 7.747 ( -2.783 3.558 1.728) 4.837 10.394 ( 10.144 -14.334 -0.431) 17.565 10.710 ( -21.011 -23.108 -0.370) 31.234 11.023 ( 4.418 -9.545 0.586) 10.535 11.199 ( -13.183 -15.108 0.957) 20.074 17.631 ( 3.287 8.220 -3.454) 9.503 17.650 ( 1.362 7.519 -2.844) 8.153 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.774 ( 0.195 0.195 17.569) 17.571 2.791 ( -1.548 -1.548 17.042) 17.182 4.265 ( 7.636 7.636 -10.624) 15.148 4.308 ( 3.645 3.645 -10.116) 11.354 4.873 ( 1.337 1.337 3.459) 3.942 4.919 ( -2.769 -2.769 2.769) 4.796 5.829 ( 6.820 6.820 0.278) 9.649 5.906 ( 0.686 0.686 -0.243) 1.001 6.225 ( 1.015 1.015 -1.323) 1.952 6.297 ( -4.870 -4.870 -1.490) 7.047 7.743 ( 4.091 4.091 1.121) 5.893 7.785 ( -0.002 -0.002 1.372) 1.372 10.245 ( -0.712 -0.712 -0.560) 1.152 10.359 ( -11.926 -11.926 -0.536) 16.874 10.904 ( -1.811 -1.811 0.742) 2.667 10.964 ( -7.804 -7.804 0.873) 11.071 17.740 ( 2.816 2.816 -3.312) 5.180 17.746 ( 2.201 2.201 -3.102) 4.394 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( -0.000 0.000 0.000) 0.000 2.487 ( -0.000 -0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.658 ( -0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.802 ( -0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 -0.000 0.000) 0.000 11.238 ( -0.000 -0.000 0.000) 0.000 11.238 ( 0.000 0.000 0.000) 0.000 11.278 ( 0.000 0.000 0.000) 0.000 15.606 ( 0.000 0.000 0.000) 0.000 15.606 ( 0.000 0.000 0.000) 0.000 17.362 ( 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: 0.00e+00 0.00e+00 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| 1.576 ( 19.814 0.000 0.000) 19.814 1.744 ( 33.376 0.000 0.000) 33.376 2.146 ( -22.483 0.000 0.000) 22.483 2.727 ( 6.793 0.000 0.000) 6.793 2.871 ( 11.829 0.000 0.000) 11.829 4.645 ( -1.282 0.000 0.000) 1.282 4.936 ( 25.211 0.000 0.000) 25.211 5.063 ( -18.325 0.000 0.000) 18.325 5.767 ( -3.483 0.000 0.000) 3.483 5.916 ( 7.684 0.000 0.000) 7.684 7.025 ( -0.401 0.000 0.000) 0.401 7.791 ( -21.774 0.000 0.000) 21.774 11.274 ( 0.124 0.000 0.000) 0.124 11.314 ( 7.608 0.000 0.000) 7.608 11.992 ( 63.230 0.000 0.000) 63.230 15.541 ( -7.288 0.000 0.000) 7.288 15.556 ( -5.018 0.000 0.000) 5.018 17.109 ( -23.074 0.000 0.000) 23.074 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.719 ( -18.479 0.000 0.000) 18.479 2.059 ( 26.883 0.000 0.000) 26.883 2.491 ( 38.280 0.000 0.000) 38.280 2.920 ( 12.355 0.000 0.000) 12.355 3.102 ( 11.621 0.000 0.000) 11.621 4.606 ( -2.657 0.000 0.000) 2.657 4.697 ( -17.206 0.000 0.000) 17.206 5.532 ( 31.885 0.000 0.000) 31.885 5.664 ( -6.871 0.000 0.000) 6.871 6.054 ( 6.452 0.000 0.000) 6.452 7.022 ( 0.469 0.000 0.000) 0.469 7.401 ( -15.954 0.000 0.000) 15.954 11.282 ( 0.788 0.000 0.000) 0.788 11.537 ( 14.658 0.000 0.000) 14.658 13.328 ( 64.266 0.000 0.000) 64.266 15.253 ( -23.458 0.000 0.000) 23.458 15.407 ( -9.938 0.000 0.000) 9.938 16.604 ( -23.156 0.000 0.000) 23.156 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.485 ( -3.289 0.000 0.000) 3.289 2.597 ( 26.369 0.000 0.000) 26.369 3.174 ( 28.595 0.000 0.000) 28.595 3.207 ( 16.136 0.000 0.000) 16.136 3.329 ( 10.917 0.000 0.000) 10.917 4.385 ( -14.632 0.000 0.000) 14.632 4.538 ( -4.229 0.000 0.000) 4.229 5.495 ( -10.062 0.000 0.000) 10.062 6.112 ( 24.260 0.000 -0.000) 24.260 6.197 ( 8.382 0.000 0.000) 8.382 7.071 ( 5.595 0.000 0.000) 5.595 7.169 ( -7.149 0.000 0.000) 7.149 11.314 ( 2.698 0.000 0.000) 2.698 11.890 ( 20.548 0.000 0.000) 20.548 14.420 ( 44.459 0.000 0.000) 44.459 14.612 ( -38.606 0.000 -0.000) 38.606 15.162 ( -14.643 0.000 0.000) 14.643 16.269 ( -11.256 0.000 0.000) 11.256 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.617 ( 15.942 0.000 0.000) 15.942 3.090 ( 22.941 0.000 0.000) 22.941 3.527 ( 8.676 0.000 0.000) 8.676 3.552 ( 18.214 0.000 0.000) 18.214 3.595 ( 13.746 0.000 -0.000) 13.746 4.085 ( -16.306 0.000 0.000) 16.306 4.436 ( -6.110 0.000 0.000) 6.110 5.265 ( -12.940 0.000 0.000) 12.940 6.383 ( 9.236 0.000 -0.000) 9.236 6.442 ( 9.186 0.000 0.000) 9.186 7.132 ( 3.946 0.000 0.000) 3.946 7.272 ( 13.688 0.000 0.000) 13.688 11.402 ( 6.579 0.000 0.000) 6.579 12.344 ( 24.726 0.000 0.000) 24.726 13.813 ( -39.956 0.000 0.000) 39.956 14.826 ( -18.974 0.000 0.000) 18.974 15.109 ( 25.761 0.000 0.000) 25.761 16.098 ( -6.990 0.000 0.000) 6.990 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.061 ( 26.960 0.000 0.000) 26.960 3.506 ( 18.746 0.000 0.000) 18.746 3.670 ( 5.741 0.000 0.000) 5.741 3.679 ( -16.755 0.000 0.000) 16.755 3.787 ( -1.262 0.000 -0.000) 1.262 3.923 ( 18.901 0.000 0.000) 18.901 4.292 ( -8.414 0.000 0.000) 8.414 4.982 ( -15.392 0.000 0.000) 15.392 6.519 ( 4.229 0.000 -0.000) 4.229 6.542 ( 2.379 0.000 0.000) 2.379 7.316 ( 12.875 0.000 0.000) 12.875 7.534 ( 10.741 0.000 0.000) 10.741 11.592 ( 12.828 0.000 0.000) 12.828 12.861 ( 26.887 0.000 0.000) 26.887 13.058 ( -35.366 0.000 0.000) 35.366 14.410 ( -22.708 0.000 0.000) 22.708 15.492 ( 13.840 0.000 0.000) 13.840 15.969 ( -6.269 0.000 0.000) 6.269 ======================= Grid point 688 (119/140) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.635 ( 29.585 0.000 0.000) 29.585 3.206 ( -27.038 0.000 0.000) 27.038 3.758 ( 3.104 0.000 0.000) 3.104 3.796 ( -0.708 0.000 -0.000) 0.708 3.838 ( 14.737 0.000 0.000) 14.737 4.096 ( -11.243 0.000 0.000) 11.243 4.298 ( 18.493 0.000 0.000) 18.493 4.656 ( -17.296 0.000 0.000) 17.296 6.567 ( 0.972 0.000 -0.000) 0.972 6.569 ( 0.582 0.000 0.000) 0.582 7.558 ( 9.606 0.000 0.000) 9.606 7.653 ( 0.632 0.000 0.000) 0.632 11.924 ( 20.751 0.000 0.000) 20.751 12.418 ( -28.671 0.000 0.000) 28.671 13.402 ( 27.059 0.000 0.000) 27.059 13.928 ( -25.532 0.000 0.000) 25.532 15.702 ( 8.183 0.000 0.000) 8.183 15.843 ( -6.435 0.000 0.000) 6.435 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.574 ( 10.268 10.268 0.000) 14.521 1.975 ( -15.394 -15.394 0.000) 21.770 2.179 ( 30.655 30.655 -0.000) 43.353 2.667 ( 0.426 0.426 0.000) 0.602 3.055 ( 12.246 12.246 0.000) 17.319 4.893 ( 11.270 11.270 0.000) 15.938 4.903 ( -13.424 -13.424 0.000) 18.985 4.941 ( 11.684 11.684 -0.000) 16.524 5.802 ( 0.111 0.111 0.000) 0.157 5.924 ( 2.512 2.512 0.000) 3.552 7.015 ( -0.909 -0.909 0.000) 1.285 7.629 ( -13.589 -13.589 0.000) 19.218 11.160 ( -2.276 -2.276 0.000) 3.219 11.315 ( 0.111 0.111 0.000) 0.157 12.694 ( 55.477 55.477 0.000) 78.456 15.394 ( -10.618 -10.618 0.000) 15.017 15.556 ( -5.264 -5.264 0.000) 7.444 16.916 ( -16.922 -16.922 0.000) 23.931 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.650 ( -14.469 -5.762 0.000) 15.574 1.964 ( 26.010 -1.284 0.000) 26.041 2.765 ( 8.711 -7.771 0.000) 11.673 2.808 ( 30.430 22.954 -0.000) 38.117 3.310 ( 13.236 13.777 0.000) 19.105 4.623 ( -13.395 -6.244 0.000) 14.779 4.863 ( -3.509 23.764 0.000) 24.022 5.510 ( 32.009 -2.206 0.000) 32.085 5.727 ( -6.553 5.463 0.000) 8.532 6.023 ( 6.305 -2.987 0.000) 6.977 6.997 ( -0.506 -2.363 0.000) 2.417 7.354 ( -12.364 -4.338 0.000) 13.103 11.223 ( 5.742 -8.414 0.000) 10.186 11.346 ( 5.121 -8.852 0.000) 10.227 13.851 ( 55.826 43.285 0.000) 70.641 15.101 ( -20.979 -13.270 0.000) 24.824 15.298 ( -19.291 -13.212 0.000) 23.382 16.585 ( -13.177 -0.791 0.000) 13.201 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.487 ( -0.342 1.481 0.000) 1.520 2.516 ( 27.803 -3.988 0.000) 28.088 2.987 ( 12.962 -11.885 0.000) 17.586 3.327 ( 20.567 10.565 0.000) 23.123 3.576 ( 13.374 14.934 0.000) 20.048 4.385 ( -10.817 0.943 0.000) 10.858 4.774 ( -5.463 21.957 0.000) 22.626 5.560 ( -9.971 6.164 0.000) 11.723 6.102 ( 25.202 -1.018 -0.000) 25.222 6.170 ( 8.664 -2.707 0.000) 9.077 7.023 ( 4.303 -4.679 0.000) 6.357 7.172 ( -5.341 0.445 0.000) 5.359 11.292 ( 2.588 -2.115 0.000) 3.342 11.593 ( 17.945 -24.159 0.000) 30.094 14.491 ( -37.688 -11.831 0.000) 39.501 14.811 ( 39.614 33.392 0.000) 51.810 14.915 ( -19.031 -22.171 -0.000) 29.219 16.411 ( -5.490 11.850 0.000) 13.061 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.657 ( 16.734 5.037 0.000) 17.476 3.024 ( 22.146 -4.074 0.000) 22.517 3.256 ( 13.349 -13.196 0.000) 18.770 3.613 ( 8.661 -1.260 0.000) 8.752 3.842 ( 13.348 15.214 -0.000) 20.239 4.170 ( -11.100 9.260 0.000) 14.455 4.646 ( -7.423 19.627 0.000) 20.984 5.334 ( -12.730 6.502 0.000) 14.294 6.355 ( 8.995 -2.747 -0.000) 9.405 6.445 ( 9.262 0.332 0.000) 9.268 7.162 ( 4.715 3.078 0.000) 5.631 7.208 ( 13.755 -6.205 0.000) 15.090 11.371 ( 5.986 -3.025 0.000) 6.707 12.010 ( 23.325 -28.855 0.000) 37.104 13.713 ( -38.858 -9.918 0.000) 40.103 14.514 ( -21.515 -26.975 0.000) 34.504 15.433 ( 23.609 27.983 0.000) 36.612 16.322 ( -4.174 18.175 0.000) 18.648 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.098 ( 26.042 4.520 0.000) 26.431 3.325 ( 4.496 -8.574 0.000) 9.682 3.494 ( 10.012 -11.824 0.000) 15.494 3.713 ( 2.622 -5.846 -0.000) 6.407 3.974 ( -5.570 18.715 -0.000) 19.526 4.116 ( 14.334 13.431 0.000) 19.643 4.480 ( -9.151 17.553 0.000) 19.795 5.058 ( -14.841 7.134 0.000) 16.466 6.493 ( 4.571 -2.644 -0.000) 5.281 6.540 ( 2.008 -0.208 0.000) 2.018 7.342 ( 11.812 2.639 0.000) 12.103 7.483 ( 11.677 -4.937 0.000) 12.678 11.549 ( 12.268 -4.224 0.000) 12.974 12.504 ( 25.940 -31.419 0.000) 40.744 12.978 ( -34.474 -7.961 0.000) 35.382 14.058 ( -24.175 -30.412 0.000) 38.850 15.789 ( 13.131 25.641 0.000) 28.808 16.233 ( -4.871 21.712 0.000) 22.251 ======================= Grid point 714 (125/140) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.640 ( 27.217 1.418 0.000) 27.254 3.132 ( -20.420 -4.669 0.000) 20.947 3.647 ( 5.469 -8.744 0.000) 10.313 3.720 ( -1.961 -6.075 -0.000) 6.384 4.048 ( 10.235 17.147 -0.000) 19.969 4.265 ( -9.811 14.712 0.000) 17.684 4.432 ( 14.783 11.973 0.000) 19.023 4.749 ( -16.024 8.558 0.000) 18.166 6.549 ( 1.434 -1.767 -0.000) 2.276 6.560 ( 0.207 -0.952 0.000) 0.974 7.557 ( 8.112 -0.044 0.000) 8.112 7.624 ( 1.886 -2.755 0.000) 3.338 11.871 ( 20.210 -5.303 0.000) 20.894 12.353 ( -28.014 -6.458 0.000) 28.749 13.031 ( 26.670 -32.656 0.000) 42.163 13.557 ( -25.992 -32.371 0.000) 41.515 15.992 ( 7.937 24.657 0.000) 25.904 16.126 ( -5.888 23.661 0.000) 24.382 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.553 ( -2.399 -2.399 0.000) 3.393 2.118 ( 16.225 16.225 0.000) 22.945 2.694 ( 1.009 1.009 0.000) 1.427 3.231 ( 17.337 17.337 0.000) 24.518 3.592 ( 14.330 14.330 0.000) 20.266 4.507 ( -4.270 -4.270 0.000) 6.039 5.405 ( 10.312 10.312 0.000) 14.584 5.484 ( 17.399 17.399 0.000) 24.606 5.823 ( 1.081 1.081 0.000) 1.528 5.968 ( 0.345 0.345 0.000) 0.488 6.938 ( -3.183 -3.183 0.000) 4.502 7.255 ( -4.739 -4.739 0.000) 6.702 11.059 ( -3.371 -3.371 0.000) 4.767 11.268 ( -2.037 -2.037 0.000) 2.880 14.763 ( 44.288 44.288 0.000) 62.633 14.766 ( -20.763 -20.763 0.000) 29.364 14.863 ( -28.273 -28.273 -0.000) 39.985 16.604 ( 2.560 2.560 0.000) 3.620 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.600 ( 7.649 10.457 0.000) 12.955 2.543 ( 24.396 7.532 0.000) 25.532 2.800 ( 9.036 -6.402 0.000) 11.074 3.459 ( 5.912 1.700 0.000) 6.151 3.874 ( 13.807 14.754 0.000) 20.207 4.459 ( -1.414 6.308 0.000) 6.464 5.310 ( -7.624 28.812 0.000) 29.804 5.718 ( -9.021 9.202 0.000) 12.886 6.079 ( 27.888 -0.579 -0.000) 27.894 6.087 ( 8.969 -5.651 0.000) 10.601 6.899 ( 0.534 -7.299 0.000) 7.318 7.198 ( -0.335 2.465 0.000) 2.488 11.119 ( 8.734 -19.530 0.000) 21.395 11.246 ( 0.152 -3.272 0.000) 3.276 14.158 ( -36.338 -21.166 0.000) 42.053 14.372 ( -23.197 -30.715 0.000) 38.490 15.533 ( 32.237 35.724 0.000) 48.119 16.663 ( 2.774 12.341 0.000) 12.649 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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 ( 17.765 15.436 0.000) 23.534 3.007 ( 19.905 3.277 -0.000) 20.173 3.024 ( 12.673 -9.830 0.000) 16.038 3.515 ( 1.448 -7.390 0.000) 7.530 4.139 ( 12.816 14.503 -0.000) 19.354 4.411 ( -3.778 12.807 0.000) 13.353 5.131 ( -10.197 26.723 0.000) 28.602 5.504 ( -12.147 10.206 0.000) 15.866 6.272 ( 8.836 -5.571 0.000) 10.446 6.462 ( 9.176 1.669 0.000) 9.327 7.037 ( 14.239 -10.415 0.000) 17.642 7.258 ( 6.259 6.454 0.000) 8.991 11.276 ( 4.475 -9.270 0.000) 10.293 11.394 ( 17.032 -26.851 0.000) 31.797 13.429 ( -35.990 -18.205 0.000) 40.333 13.884 ( -25.785 -34.575 0.000) 43.132 16.047 ( 19.923 30.825 0.000) 36.703 16.700 ( 0.733 18.347 0.000) 18.361 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.272 ( 22.799 13.170 0.000) 26.329 3.224 ( 0.362 -2.113 0.000) 2.144 3.274 ( 11.836 -9.630 0.000) 15.259 3.582 ( 4.920 -5.841 0.000) 7.637 4.341 ( -1.339 16.997 -0.000) 17.049 4.386 ( 11.978 13.270 0.000) 17.877 4.914 ( -11.161 24.046 0.000) 26.510 5.244 ( -13.787 11.085 0.000) 17.690 6.418 ( 5.593 -4.751 0.000) 7.339 6.535 ( 0.737 -0.284 0.000) 0.790 7.354 ( 14.522 -7.306 0.000) 16.256 7.421 ( 9.005 5.266 0.000) 10.432 11.422 ( 10.779 -8.981 0.000) 14.030 11.794 ( 22.504 -36.130 0.000) 42.566 12.748 ( -32.041 -14.877 0.000) 35.326 13.352 ( -27.375 -38.422 0.000) 47.177 16.352 ( 11.434 28.386 0.000) 30.603 16.689 ( -1.732 22.401 0.000) 22.468 ======================= Grid point 740 (130/140) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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 ( 21.373 6.981 0.000) 22.485 3.080 ( -13.458 -0.603 0.000) 13.471 3.478 ( 8.459 -7.025 0.000) 10.996 3.603 ( -3.478 -4.251 -0.000) 5.492 4.414 ( 8.126 17.736 -0.000) 19.509 4.562 ( -0.294 13.076 0.000) 13.079 4.757 ( 1.798 20.171 0.000) 20.251 4.966 ( -13.662 12.898 0.000) 18.788 6.498 ( 2.688 -3.209 -0.000) 4.186 6.532 ( -0.861 -1.784 0.000) 1.981 7.557 ( 5.304 -3.426 0.000) 6.314 7.564 ( 4.196 1.009 0.000) 4.316 11.716 ( 18.751 -10.335 0.000) 21.410 12.165 ( -26.194 -12.229 0.000) 28.908 12.275 ( 25.621 -40.128 0.000) 47.610 12.805 ( -27.294 -40.654 0.000) 48.967 16.528 ( 6.685 26.878 0.000) 27.697 16.632 ( -3.996 25.115 0.000) 25.431 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.887 ( 17.377 17.377 0.000) 24.575 2.751 ( 1.835 1.835 0.000) 2.595 2.803 ( 17.430 17.430 0.000) 24.650 3.423 ( -3.880 -3.880 0.000) 5.487 4.158 ( 13.622 13.622 0.000) 19.264 4.582 ( 4.594 4.594 0.000) 6.497 5.709 ( 4.613 4.613 0.000) 6.524 5.893 ( 2.447 2.447 -0.000) 3.460 5.966 ( -0.751 -0.751 0.000) 1.063 6.209 ( 18.286 18.286 0.000) 25.860 6.762 ( -5.263 -5.263 0.000) 7.443 7.278 ( 5.561 5.561 0.000) 7.865 10.847 ( -7.111 -7.111 0.000) 10.056 11.197 ( -1.485 -1.485 0.000) 2.100 13.643 ( -30.675 -30.675 0.000) 43.381 13.761 ( -29.296 -29.296 0.000) 41.431 16.163 ( 26.875 26.875 0.000) 38.006 16.880 ( 9.220 9.220 0.000) 13.039 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.251 ( 18.409 23.084 0.000) 29.526 2.875 ( 10.278 -4.968 0.000) 11.416 3.157 ( 13.756 11.017 0.000) 17.623 3.361 ( 0.738 -7.096 0.000) 7.134 4.413 ( 11.968 12.872 0.000) 17.576 4.623 ( -0.056 7.828 0.000) 7.828 5.605 ( -10.670 17.851 0.000) 20.797 5.726 ( -11.321 11.742 0.000) 16.311 6.137 ( 9.785 -7.873 0.000) 12.559 6.534 ( 4.068 5.929 0.000) 7.190 6.831 ( 17.748 -8.416 0.000) 19.643 7.410 ( 7.300 8.464 0.000) 11.177 10.832 ( 5.203 -21.071 0.000) 21.704 11.203 ( 2.544 -4.968 0.000) 5.581 13.004 ( -31.984 -24.060 0.000) 40.023 13.179 ( -29.774 -35.473 0.000) 46.313 16.599 ( 17.190 23.917 0.000) 29.454 17.025 ( 5.238 13.994 0.000) 14.942 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.598 ( 16.065 18.021 0.000) 24.142 3.133 ( 14.660 -3.661 0.000) 15.110 3.188 ( -4.352 -2.916 -0.000) 5.239 3.549 ( 9.783 3.855 0.000) 10.515 4.620 ( 1.135 10.560 -0.000) 10.621 4.633 ( 10.036 11.357 0.000) 15.156 5.361 ( -12.705 19.034 0.000) 22.884 5.486 ( -12.434 12.957 0.000) 17.958 6.309 ( 7.297 -5.999 0.000) 9.446 6.526 ( -1.580 -0.756 0.000) 1.752 7.232 ( 18.264 -3.645 0.000) 18.624 7.546 ( 5.591 6.930 0.000) 8.904 11.036 ( 14.783 -28.846 0.000) 32.414 11.315 ( 9.059 -11.162 0.000) 14.375 12.398 ( -28.568 -19.907 0.000) 34.820 12.578 ( -30.120 -38.437 0.000) 48.832 16.865 ( 9.983 22.453 0.000) 24.572 17.090 ( 1.422 17.467 0.000) 17.524 ======================= Grid point 766 (134/140) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.879 ( 11.955 6.778 0.000) 13.743 3.071 ( -7.495 -1.197 0.000) 7.591 3.418 ( 12.972 2.560 0.000) 13.223 3.604 ( -4.354 5.130 -0.000) 6.729 4.704 ( 6.730 10.770 0.000) 12.700 4.781 ( 2.530 9.032 0.000) 9.380 5.163 ( -4.184 19.029 0.000) 19.483 5.251 ( -10.259 15.287 0.000) 18.410 6.425 ( 4.393 -4.059 0.000) 5.981 6.490 ( -2.313 -2.450 0.000) 3.369 7.510 ( 9.330 -0.728 0.000) 9.358 7.604 ( -0.391 3.065 0.000) 3.090 11.403 ( 21.565 -27.112 0.000) 34.643 11.574 ( 17.224 -22.574 0.000) 28.395 11.869 ( -24.798 -18.526 0.000) 30.954 12.008 ( -26.124 -36.947 0.000) 45.249 17.013 ( 5.309 21.371 0.000) 22.021 17.085 ( -1.922 19.855 0.000) 19.948 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.733 ( 23.019 23.019 0.000) 32.553 2.834 ( 2.184 2.184 0.000) 3.088 3.206 ( -5.443 -5.443 0.000) 7.697 3.453 ( 14.668 14.668 0.000) 20.744 4.648 ( 10.629 10.629 0.000) 15.031 4.723 ( 2.741 2.741 0.000) 3.877 5.759 ( -1.844 -1.844 0.000) 2.608 5.912 ( -1.477 -1.477 0.000) 2.089 6.009 ( 3.203 3.203 -0.000) 4.530 6.569 ( -3.888 -3.888 0.000) 5.499 6.898 ( 15.874 15.874 0.000) 22.449 7.573 ( 7.287 7.287 0.000) 10.305 10.548 ( -7.156 -7.156 0.000) 10.121 11.128 ( -2.222 -2.222 0.000) 3.142 12.489 ( -33.518 -33.518 0.000) 47.401 12.492 ( -26.758 -26.758 0.000) 37.842 16.993 ( 15.790 15.790 0.000) 22.331 17.252 ( 8.846 8.846 0.000) 12.510 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.863 ( 3.634 5.585 0.000) 6.663 3.110 ( -4.213 -4.141 -0.000) 5.908 3.224 ( 22.193 14.898 0.000) 26.730 3.716 ( 9.867 11.399 0.000) 15.076 4.765 ( 2.507 4.531 0.000) 5.178 4.832 ( 7.559 8.381 0.000) 11.286 5.622 ( -9.351 6.887 0.000) 11.613 5.739 ( -10.298 11.611 0.000) 15.520 6.187 ( 9.091 -5.829 0.000) 10.799 6.497 ( -2.983 -2.228 0.000) 3.724 7.255 ( 17.372 6.192 0.000) 18.443 7.680 ( 3.101 6.110 0.000) 6.852 10.547 ( 6.871 -18.516 0.000) 19.749 11.132 ( 3.041 -7.782 0.000) 8.355 11.845 ( -30.998 -34.755 0.000) 46.570 11.974 ( -24.477 -22.066 0.000) 32.955 17.238 ( 9.201 15.148 0.000) 17.723 17.379 ( 4.009 11.546 0.000) 12.222 ======================= Grid point 792 (137/140) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.947 ( 4.434 0.743 0.000) 4.496 3.031 ( -3.957 -2.349 0.000) 4.602 3.602 ( 14.985 14.340 0.000) 20.740 3.789 ( -3.145 12.236 -0.000) 12.634 4.848 ( 5.477 4.218 0.000) 6.913 4.920 ( 0.217 4.804 0.000) 4.809 5.482 ( -2.478 12.861 0.000) 13.098 5.549 ( -7.851 13.959 0.000) 16.015 6.340 ( 6.158 -4.439 0.000) 7.591 6.435 ( -3.634 -3.004 0.000) 4.714 7.541 ( 10.902 3.847 0.000) 11.561 7.682 ( -3.277 4.447 0.000) 5.524 10.806 ( 18.632 -26.936 0.000) 32.752 11.262 ( 10.296 -13.392 -0.000) 16.893 11.265 ( -26.744 -32.402 0.000) 42.014 11.546 ( -18.109 -18.048 0.000) 25.567 17.371 ( 4.320 14.527 0.000) 15.155 17.416 ( -0.239 13.407 0.000) 13.410 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.913 ( 1.672 1.672 0.000) 2.364 3.040 ( -2.817 -2.817 0.000) 3.985 3.593 ( 18.838 18.838 0.000) 26.641 3.940 ( 9.483 9.483 0.000) 13.411 4.827 ( 2.538 2.538 0.000) 3.589 4.957 ( 3.816 3.816 0.000) 5.397 5.671 ( -0.148 -0.148 0.000) 0.210 5.881 ( 0.063 0.063 0.000) 0.089 6.132 ( 2.741 2.741 -0.000) 3.877 6.444 ( -3.092 -3.092 0.000) 4.373 7.442 ( 11.122 11.122 0.000) 15.729 7.769 ( 2.396 2.396 0.000) 3.389 10.323 ( -3.824 -3.824 0.000) 5.408 11.018 ( -3.103 -3.103 0.000) 4.388 11.208 ( -28.912 -28.912 0.000) 40.888 11.547 ( -20.008 -20.008 0.000) 28.296 17.475 ( 8.784 8.784 0.000) 12.422 17.552 ( 5.976 5.976 0.000) 8.451 ======================= Grid point 818 (139/140) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.951 ( 2.071 0.198 0.000) 2.080 2.993 ( -2.121 -1.386 0.000) 2.534 3.909 ( 11.924 14.892 0.000) 19.078 4.038 ( -0.597 11.429 0.000) 11.445 4.893 ( 4.209 0.862 0.000) 4.296 4.970 ( -2.400 0.329 0.000) 2.422 5.688 ( 2.975 8.397 0.000) 8.909 5.789 ( -6.377 9.755 0.000) 11.654 6.252 ( 6.818 -4.055 0.000) 7.933 6.368 ( -4.696 -3.831 0.000) 6.060 7.647 ( 8.553 6.049 0.000) 10.476 7.764 ( -3.069 3.347 0.000) 4.541 10.390 ( 10.138 -14.423 0.000) 17.630 10.707 ( -21.072 -23.210 0.000) 31.348 11.029 ( 4.577 -9.476 0.000) 10.524 11.208 ( -13.397 -15.153 0.000) 20.226 17.596 ( 3.604 8.277 0.000) 9.028 17.622 ( 1.053 7.381 0.000) 7.456 ======================= Grid point 844 (140/140) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.960 ( 0.608 0.608 0.000) 0.860 2.973 ( -0.734 -0.734 0.000) 1.038 4.146 ( 7.938 7.938 0.000) 11.226 4.195 ( 3.248 3.248 0.000) 4.593 4.907 ( 1.178 1.178 0.000) 1.665 4.946 ( -2.225 -2.225 0.000) 3.146 5.833 ( 6.167 6.167 0.000) 8.722 5.903 ( 0.628 0.628 0.000) 0.888 6.211 ( 1.077 1.077 0.000) 1.523 6.282 ( -4.660 -4.660 0.000) 6.590 7.754 ( 4.175 4.175 0.000) 5.904 7.799 ( -0.163 -0.163 0.000) 0.231 10.239 ( -0.743 -0.743 0.000) 1.051 10.354 ( -11.981 -11.981 0.000) 16.944 10.911 ( -1.733 -1.733 0.000) 2.451 10.972 ( -7.855 -7.855 0.000) 11.108 17.706 ( 2.908 2.908 0.000) 4.112 17.715 ( 2.078 2.078 0.000) 2.938 =================== 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 10.0 915.686 915.686 634.675 0.000 0.000 0.000 3/24336 20.0 284.505 284.505 120.409 0.000 0.000 0.000 3/24336 30.0 122.728 122.728 42.701 0.000 0.000 0.000 3/24336 40.0 72.043 72.043 22.875 0.000 0.000 0.000 3/24336 50.0 49.882 49.882 15.072 0.000 0.000 0.000 3/24336 60.0 38.027 38.027 11.140 0.000 0.000 0.000 3/24336 70.0 30.793 30.793 8.827 0.000 0.000 0.000 3/24336 80.0 25.962 25.962 7.318 0.000 0.000 0.000 3/24336 90.0 22.527 22.527 6.261 0.000 0.000 0.000 3/24336 100.0 19.969 19.969 5.479 0.000 0.000 0.000 3/24336 110.0 17.997 17.997 4.879 0.000 0.000 0.000 3/24336 120.0 16.430 16.430 4.404 0.000 0.000 0.000 3/24336 130.0 15.154 15.154 4.018 0.000 0.000 0.000 3/24336 140.0 14.092 14.092 3.698 0.000 0.000 0.000 3/24336 150.0 13.193 13.193 3.429 0.000 0.000 0.000 3/24336 160.0 12.419 12.419 3.199 0.000 0.000 0.000 3/24336 170.0 11.744 11.744 3.000 0.000 0.000 0.000 3/24336 180.0 11.147 11.147 2.826 0.000 0.000 0.000 3/24336 190.0 10.615 10.615 2.673 0.000 0.000 0.000 3/24336 200.0 10.136 10.136 2.536 0.000 0.000 0.000 3/24336 210.0 9.702 9.702 2.413 0.000 0.000 0.000 3/24336 220.0 9.306 9.306 2.302 0.000 0.000 0.000 3/24336 230.0 8.943 8.943 2.202 0.000 0.000 0.000 3/24336 240.0 8.608 8.608 2.110 0.000 0.000 0.000 3/24336 250.0 8.299 8.299 2.026 0.000 0.000 0.000 3/24336 260.0 8.011 8.011 1.948 0.000 0.000 0.000 3/24336 270.0 7.744 7.744 1.877 0.000 0.000 0.000 3/24336 280.0 7.493 7.493 1.810 0.000 0.000 0.000 3/24336 290.0 7.259 7.259 1.749 0.000 0.000 0.000 3/24336 300.0 7.039 7.039 1.691 0.000 0.000 0.000 3/24336 310.0 6.831 6.831 1.637 0.000 0.000 0.000 3/24336 320.0 6.636 6.636 1.587 0.000 0.000 0.000 3/24336 330.0 6.451 6.451 1.539 0.000 0.000 0.000 3/24336 340.0 6.277 6.277 1.495 0.000 0.000 0.000 3/24336 350.0 6.111 6.111 1.453 0.000 0.000 0.000 3/24336 360.0 5.954 5.954 1.413 0.000 0.000 0.000 3/24336 370.0 5.804 5.804 1.376 0.000 0.000 0.000 3/24336 380.0 5.662 5.662 1.340 0.000 0.000 0.000 3/24336 390.0 5.527 5.527 1.306 0.000 0.000 0.000 3/24336 400.0 5.397 5.397 1.274 0.000 0.000 0.000 3/24336 410.0 5.274 5.274 1.243 0.000 0.000 0.000 3/24336 420.0 5.156 5.156 1.214 0.000 0.000 0.000 3/24336 430.0 5.043 5.043 1.186 0.000 0.000 0.000 3/24336 440.0 4.935 4.935 1.160 0.000 0.000 0.000 3/24336 450.0 4.831 4.831 1.135 0.000 0.000 0.000 3/24336 460.0 4.732 4.732 1.110 0.000 0.000 0.000 3/24336 470.0 4.636 4.636 1.087 0.000 0.000 0.000 3/24336 480.0 4.545 4.545 1.065 0.000 0.000 0.000 3/24336 490.0 4.456 4.456 1.043 0.000 0.000 0.000 3/24336 500.0 4.371 4.371 1.023 0.000 0.000 0.000 3/24336 510.0 4.289 4.289 1.003 0.000 0.000 0.000 3/24336 520.0 4.211 4.211 0.984 0.000 0.000 0.000 3/24336 530.0 4.134 4.134 0.965 0.000 0.000 0.000 3/24336 540.0 4.061 4.061 0.948 0.000 0.000 0.000 3/24336 550.0 3.990 3.990 0.931 0.000 0.000 0.000 3/24336 560.0 3.922 3.922 0.914 0.000 0.000 0.000 3/24336 570.0 3.856 3.856 0.899 0.000 0.000 0.000 3/24336 580.0 3.791 3.791 0.883 0.000 0.000 0.000 3/24336 590.0 3.730 3.730 0.868 0.000 0.000 0.000 3/24336 600.0 3.670 3.670 0.854 0.000 0.000 0.000 3/24336 610.0 3.611 3.611 0.840 0.000 0.000 0.000 3/24336 620.0 3.555 3.555 0.827 0.000 0.000 0.000 3/24336 630.0 3.500 3.500 0.814 0.000 0.000 0.000 3/24336 640.0 3.447 3.447 0.801 0.000 0.000 0.000 3/24336 650.0 3.396 3.396 0.789 0.000 0.000 0.000 3/24336 660.0 3.346 3.346 0.777 0.000 0.000 0.000 3/24336 670.0 3.298 3.298 0.766 0.000 0.000 0.000 3/24336 680.0 3.250 3.250 0.755 0.000 0.000 0.000 3/24336 690.0 3.205 3.205 0.744 0.000 0.000 0.000 3/24336 700.0 3.160 3.160 0.733 0.000 0.000 0.000 3/24336 710.0 3.117 3.117 0.723 0.000 0.000 0.000 3/24336 720.0 3.075 3.075 0.713 0.000 0.000 0.000 3/24336 730.0 3.033 3.033 0.703 0.000 0.000 0.000 3/24336 740.0 2.994 2.994 0.694 0.000 0.000 0.000 3/24336 750.0 2.955 2.955 0.685 0.000 0.000 0.000 3/24336 760.0 2.917 2.917 0.676 0.000 0.000 0.000 3/24336 770.0 2.880 2.880 0.667 0.000 0.000 0.000 3/24336 780.0 2.843 2.843 0.659 0.000 0.000 0.000 3/24336 790.0 2.808 2.808 0.650 0.000 0.000 0.000 3/24336 800.0 2.774 2.774 0.642 0.000 0.000 0.000 3/24336 810.0 2.740 2.740 0.634 0.000 0.000 0.000 3/24336 820.0 2.708 2.708 0.627 0.000 0.000 0.000 3/24336 830.0 2.676 2.676 0.619 0.000 0.000 0.000 3/24336 840.0 2.644 2.644 0.612 0.000 0.000 0.000 3/24336 850.0 2.614 2.614 0.605 0.000 0.000 0.000 3/24336 860.0 2.584 2.584 0.598 0.000 0.000 0.000 3/24336 870.0 2.555 2.555 0.591 0.000 0.000 0.000 3/24336 880.0 2.526 2.526 0.584 0.000 0.000 0.000 3/24336 890.0 2.499 2.499 0.578 0.000 0.000 0.000 3/24336 900.0 2.471 2.471 0.571 0.000 0.000 0.000 3/24336 910.0 2.445 2.445 0.565 0.000 0.000 0.000 3/24336 920.0 2.418 2.418 0.559 0.000 0.000 0.000 3/24336 930.0 2.393 2.393 0.553 0.000 0.000 0.000 3/24336 940.0 2.368 2.368 0.547 0.000 0.000 0.000 3/24336 950.0 2.343 2.343 0.542 0.000 0.000 0.000 3/24336 960.0 2.319 2.319 0.536 0.000 0.000 0.000 3/24336 970.0 2.296 2.296 0.530 0.000 0.000 0.000 3/24336 980.0 2.273 2.273 0.525 0.000 0.000 0.000 3/24336 990.0 2.250 2.250 0.520 0.000 0.000 0.000 3/24336 1000.0 2.228 2.228 0.515 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 06:42:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|