----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:32:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.318185015000000 4.318185015000000 b 4.318185015000000 0.000000000000000 4.318185015000000 c 4.318185015000000 4.318185015000000 0.000000000000000 Atomic positions (fractional): *1 O 0.35703666521597 0.92889000435210 0.35703666521597 15.999 2 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 3 O 0.89296333478403 0.89296333478403 0.32110999564790 15.999 4 O 0.32110999564790 0.89296333478403 0.89296333478403 15.999 5 O 0.35703666521597 0.35703666521597 0.92889000435210 15.999 6 O 0.92889000435210 0.35703666521597 0.35703666521597 15.999 7 O 0.89296333478403 0.32110999564790 0.89296333478403 15.999 8 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 *9 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 10 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 11 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 *13 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 14 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.636370030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.636370030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.636370030000000 Atomic positions (fractional): *1 O 0.14296333478403 0.85703666521597 0.64296333478403 15.999 > 1 2 O 0.39296333478403 0.39296333478403 0.89296333478403 15.999 > 2 3 O 0.10703666521597 0.10703666521597 0.89296333478403 15.999 > 3 4 O 0.39296333478403 0.10703666521597 0.60703666521597 15.999 > 4 5 O 0.64296333478403 0.14296333478403 0.85703666521597 15.999 > 5 6 O 0.85703666521597 0.14296333478403 0.64296333478403 15.999 > 6 7 O 0.10703666521597 0.39296333478403 0.60703666521597 15.999 > 7 8 O 0.35703666521597 0.85703666521597 0.85703666521597 15.999 > 8 9 O 0.14296333478403 0.35703666521597 0.14296333478403 15.999 > 1 10 O 0.39296333478403 0.89296333478403 0.39296333478403 15.999 > 2 11 O 0.10703666521597 0.60703666521597 0.39296333478403 15.999 > 3 12 O 0.39296333478403 0.60703666521597 0.10703666521597 15.999 > 4 13 O 0.64296333478403 0.64296333478403 0.35703666521597 15.999 > 5 14 O 0.85703666521597 0.64296333478403 0.14296333478403 15.999 > 6 15 O 0.10703666521597 0.89296333478403 0.10703666521597 15.999 > 7 16 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 > 8 17 O 0.64296333478403 0.85703666521597 0.14296333478403 15.999 > 1 18 O 0.89296333478403 0.39296333478403 0.39296333478403 15.999 > 2 19 O 0.60703666521597 0.10703666521597 0.39296333478403 15.999 > 3 20 O 0.89296333478403 0.10703666521597 0.10703666521597 15.999 > 4 21 O 0.14296333478403 0.14296333478403 0.35703666521597 15.999 > 5 22 O 0.35703666521597 0.14296333478403 0.14296333478403 15.999 > 6 23 O 0.60703666521597 0.39296333478403 0.10703666521597 15.999 > 7 24 O 0.85703666521597 0.85703666521597 0.35703666521597 15.999 > 8 25 O 0.64296333478403 0.35703666521597 0.64296333478403 15.999 > 1 26 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 > 2 27 O 0.60703666521597 0.60703666521597 0.89296333478403 15.999 > 3 28 O 0.89296333478403 0.60703666521597 0.60703666521597 15.999 > 4 29 O 0.14296333478403 0.64296333478403 0.85703666521597 15.999 > 5 30 O 0.35703666521597 0.64296333478403 0.64296333478403 15.999 > 6 31 O 0.60703666521597 0.89296333478403 0.60703666521597 15.999 > 7 32 O 0.85703666521597 0.35703666521597 0.85703666521597 15.999 > 8 *33 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 9 34 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 10 35 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 11 36 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 12 37 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 9 38 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 10 39 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 11 40 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 12 41 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 9 42 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 10 43 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 11 44 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 12 45 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 9 46 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 10 47 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 11 48 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 12 *49 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 13 50 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 14 51 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 13 52 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 14 53 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 13 54 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 14 55 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 13 56 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.636370030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.636370030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.636370030000000 Atomic positions (fractional): *1 O 0.14296333478403 0.85703666521597 0.64296333478403 15.999 > 1 2 O 0.39296333478403 0.39296333478403 0.89296333478403 15.999 > 2 3 O 0.10703666521597 0.10703666521597 0.89296333478403 15.999 > 3 4 O 0.39296333478403 0.10703666521597 0.60703666521597 15.999 > 4 5 O 0.64296333478403 0.14296333478403 0.85703666521597 15.999 > 5 6 O 0.85703666521597 0.14296333478403 0.64296333478403 15.999 > 6 7 O 0.10703666521597 0.39296333478403 0.60703666521597 15.999 > 7 8 O 0.35703666521597 0.85703666521597 0.85703666521597 15.999 > 8 9 O 0.14296333478403 0.35703666521597 0.14296333478403 15.999 > 1 10 O 0.39296333478403 0.89296333478403 0.39296333478403 15.999 > 2 11 O 0.10703666521597 0.60703666521597 0.39296333478403 15.999 > 3 12 O 0.39296333478403 0.60703666521597 0.10703666521597 15.999 > 4 13 O 0.64296333478403 0.64296333478403 0.35703666521597 15.999 > 5 14 O 0.85703666521597 0.64296333478403 0.14296333478403 15.999 > 6 15 O 0.10703666521597 0.89296333478403 0.10703666521597 15.999 > 7 16 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 > 8 17 O 0.64296333478403 0.85703666521597 0.14296333478403 15.999 > 1 18 O 0.89296333478403 0.39296333478403 0.39296333478403 15.999 > 2 19 O 0.60703666521597 0.10703666521597 0.39296333478403 15.999 > 3 20 O 0.89296333478403 0.10703666521597 0.10703666521597 15.999 > 4 21 O 0.14296333478403 0.14296333478403 0.35703666521597 15.999 > 5 22 O 0.35703666521597 0.14296333478403 0.14296333478403 15.999 > 6 23 O 0.60703666521597 0.39296333478403 0.10703666521597 15.999 > 7 24 O 0.85703666521597 0.85703666521597 0.35703666521597 15.999 > 8 25 O 0.64296333478403 0.35703666521597 0.64296333478403 15.999 > 1 26 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 > 2 27 O 0.60703666521597 0.60703666521597 0.89296333478403 15.999 > 3 28 O 0.89296333478403 0.60703666521597 0.60703666521597 15.999 > 4 29 O 0.14296333478403 0.64296333478403 0.85703666521597 15.999 > 5 30 O 0.35703666521597 0.64296333478403 0.64296333478403 15.999 > 6 31 O 0.60703666521597 0.89296333478403 0.60703666521597 15.999 > 7 32 O 0.85703666521597 0.35703666521597 0.85703666521597 15.999 > 8 *33 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 9 34 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 10 35 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 11 36 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 12 37 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 9 38 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 10 39 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 11 40 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 12 41 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 9 42 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 10 43 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 11 44 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 12 45 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 9 46 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 10 47 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 11 48 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 12 *49 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 13 50 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 14 51 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 13 52 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 14 53 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 13 54 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 14 55 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 13 56 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5817923 0.0000000 0.0000000 0.0000000 4.5817923 0.0000000 0.0000000 0.0000000 4.5817923 -------------------------- Born effective charges -------------------------- 1 O -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 2 O -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 3 O -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 4 O -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 5 O -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 6 O -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 7 O -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 8 O -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 9 Ga 3.1127184 0.3289734 -0.3289734 0.3289734 3.1127184 -0.3289734 -0.3289734 -0.3289734 3.1127184 10 Ga 3.1127184 -0.3289734 -0.3289734 -0.3289734 3.1127184 0.3289734 -0.3289734 0.3289734 3.1127184 11 Ga 3.1127184 0.3289734 0.3289734 0.3289734 3.1127184 0.3289734 0.3289734 0.3289734 3.1127184 12 Ga 3.1127184 -0.3289734 0.3289734 -0.3289734 3.1127184 -0.3289734 0.3289734 -0.3289734 3.1127184 13 Cd 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 14 Cd 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:32:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:32:21]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.318185015000000 4.318185015000000 b 4.318185015000000 0.000000000000000 4.318185015000000 c 4.318185015000000 4.318185015000000 0.000000000000000 Atomic positions (fractional): 1 O 0.35703666521597 0.92889000435210 0.35703666521597 15.999 2 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 3 O 0.89296333478403 0.89296333478403 0.32110999564790 15.999 4 O 0.32110999564790 0.89296333478403 0.89296333478403 15.999 5 O 0.35703666521597 0.35703666521597 0.92889000435210 15.999 6 O 0.92889000435210 0.35703666521597 0.35703666521597 15.999 7 O 0.89296333478403 0.32110999564790 0.89296333478403 15.999 8 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 9 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 10 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 11 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 13 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 14 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.636370030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.636370030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.636370030000000 Atomic positions (fractional): 1 O 0.14296333478403 0.85703666521597 0.64296333478403 15.999 > 1 2 O 0.39296333478403 0.39296333478403 0.89296333478403 15.999 > 2 3 O 0.10703666521597 0.10703666521597 0.89296333478403 15.999 > 3 4 O 0.39296333478403 0.10703666521597 0.60703666521597 15.999 > 4 5 O 0.64296333478403 0.14296333478403 0.85703666521597 15.999 > 5 6 O 0.85703666521597 0.14296333478403 0.64296333478403 15.999 > 6 7 O 0.10703666521597 0.39296333478403 0.60703666521597 15.999 > 7 8 O 0.35703666521597 0.85703666521597 0.85703666521597 15.999 > 8 9 O 0.14296333478403 0.35703666521597 0.14296333478403 15.999 > 1 10 O 0.39296333478403 0.89296333478403 0.39296333478403 15.999 > 2 11 O 0.10703666521597 0.60703666521597 0.39296333478403 15.999 > 3 12 O 0.39296333478403 0.60703666521597 0.10703666521597 15.999 > 4 13 O 0.64296333478403 0.64296333478403 0.35703666521597 15.999 > 5 14 O 0.85703666521597 0.64296333478403 0.14296333478403 15.999 > 6 15 O 0.10703666521597 0.89296333478403 0.10703666521597 15.999 > 7 16 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 > 8 17 O 0.64296333478403 0.85703666521597 0.14296333478403 15.999 > 1 18 O 0.89296333478403 0.39296333478403 0.39296333478403 15.999 > 2 19 O 0.60703666521597 0.10703666521597 0.39296333478403 15.999 > 3 20 O 0.89296333478403 0.10703666521597 0.10703666521597 15.999 > 4 21 O 0.14296333478403 0.14296333478403 0.35703666521597 15.999 > 5 22 O 0.35703666521597 0.14296333478403 0.14296333478403 15.999 > 6 23 O 0.60703666521597 0.39296333478403 0.10703666521597 15.999 > 7 24 O 0.85703666521597 0.85703666521597 0.35703666521597 15.999 > 8 25 O 0.64296333478403 0.35703666521597 0.64296333478403 15.999 > 1 26 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 > 2 27 O 0.60703666521597 0.60703666521597 0.89296333478403 15.999 > 3 28 O 0.89296333478403 0.60703666521597 0.60703666521597 15.999 > 4 29 O 0.14296333478403 0.64296333478403 0.85703666521597 15.999 > 5 30 O 0.35703666521597 0.64296333478403 0.64296333478403 15.999 > 6 31 O 0.60703666521597 0.89296333478403 0.60703666521597 15.999 > 7 32 O 0.85703666521597 0.35703666521597 0.85703666521597 15.999 > 8 33 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 33 34 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 34 35 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 35 36 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 36 37 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 33 38 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 34 39 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 35 40 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 36 41 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 33 42 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 34 43 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 35 44 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 36 45 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 33 46 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 34 47 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 35 48 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 36 49 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 49 50 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 50 51 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 49 52 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 50 53 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 49 54 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 50 55 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 49 56 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5817923 0.0000000 0.0000000 0.0000000 4.5817923 0.0000000 0.0000000 0.0000000 4.5817923 -------------------------- Born effective charges -------------------------- 1 O -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 2 O -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 3 O -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 4 O -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 5 O -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 6 O -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 7 O -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 8 O -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 9 Ga 3.1127184 0.3289734 -0.3289734 0.3289734 3.1127184 -0.3289734 -0.3289734 -0.3289734 3.1127184 10 Ga 3.1127184 -0.3289734 -0.3289734 -0.3289734 3.1127184 0.3289734 -0.3289734 0.3289734 3.1127184 11 Ga 3.1127184 0.3289734 0.3289734 0.3289734 3.1127184 0.3289734 0.3289734 0.3289734 3.1127184 12 Ga 3.1127184 -0.3289734 0.3289734 -0.3289734 3.1127184 -0.3289734 0.3289734 -0.3289734 3.1127184 13 Cd 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 14 Cd 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 ---------------------------------------------------------------------------- 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] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) 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 2026-01-07 19:32:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:32:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.318185015000000 4.318185015000000 b 4.318185015000000 0.000000000000000 4.318185015000000 c 4.318185015000000 4.318185015000000 0.000000000000000 Atomic positions (fractional): 1 O 0.35703666521597 0.92889000435210 0.35703666521597 15.999 2 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 3 O 0.89296333478403 0.89296333478403 0.32110999564790 15.999 4 O 0.32110999564790 0.89296333478403 0.89296333478403 15.999 5 O 0.35703666521597 0.35703666521597 0.92889000435210 15.999 6 O 0.92889000435210 0.35703666521597 0.35703666521597 15.999 7 O 0.89296333478403 0.32110999564790 0.89296333478403 15.999 8 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 9 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 10 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 11 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 13 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 14 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.636370030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.636370030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.636370030000000 Atomic positions (fractional): 1 O 0.14296333478403 0.85703666521597 0.64296333478403 15.999 > 1 2 O 0.39296333478403 0.39296333478403 0.89296333478403 15.999 > 2 3 O 0.10703666521597 0.10703666521597 0.89296333478403 15.999 > 3 4 O 0.39296333478403 0.10703666521597 0.60703666521597 15.999 > 4 5 O 0.64296333478403 0.14296333478403 0.85703666521597 15.999 > 5 6 O 0.85703666521597 0.14296333478403 0.64296333478403 15.999 > 6 7 O 0.10703666521597 0.39296333478403 0.60703666521597 15.999 > 7 8 O 0.35703666521597 0.85703666521597 0.85703666521597 15.999 > 8 9 O 0.14296333478403 0.35703666521597 0.14296333478403 15.999 > 1 10 O 0.39296333478403 0.89296333478403 0.39296333478403 15.999 > 2 11 O 0.10703666521597 0.60703666521597 0.39296333478403 15.999 > 3 12 O 0.39296333478403 0.60703666521597 0.10703666521597 15.999 > 4 13 O 0.64296333478403 0.64296333478403 0.35703666521597 15.999 > 5 14 O 0.85703666521597 0.64296333478403 0.14296333478403 15.999 > 6 15 O 0.10703666521597 0.89296333478403 0.10703666521597 15.999 > 7 16 O 0.35703666521597 0.35703666521597 0.35703666521597 15.999 > 8 17 O 0.64296333478403 0.85703666521597 0.14296333478403 15.999 > 1 18 O 0.89296333478403 0.39296333478403 0.39296333478403 15.999 > 2 19 O 0.60703666521597 0.10703666521597 0.39296333478403 15.999 > 3 20 O 0.89296333478403 0.10703666521597 0.10703666521597 15.999 > 4 21 O 0.14296333478403 0.14296333478403 0.35703666521597 15.999 > 5 22 O 0.35703666521597 0.14296333478403 0.14296333478403 15.999 > 6 23 O 0.60703666521597 0.39296333478403 0.10703666521597 15.999 > 7 24 O 0.85703666521597 0.85703666521597 0.35703666521597 15.999 > 8 25 O 0.64296333478403 0.35703666521597 0.64296333478403 15.999 > 1 26 O 0.89296333478403 0.89296333478403 0.89296333478403 15.999 > 2 27 O 0.60703666521597 0.60703666521597 0.89296333478403 15.999 > 3 28 O 0.89296333478403 0.60703666521597 0.60703666521597 15.999 > 4 29 O 0.14296333478403 0.64296333478403 0.85703666521597 15.999 > 5 30 O 0.35703666521597 0.64296333478403 0.64296333478403 15.999 > 6 31 O 0.60703666521597 0.89296333478403 0.60703666521597 15.999 > 7 32 O 0.85703666521597 0.35703666521597 0.85703666521597 15.999 > 8 33 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 33 34 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 34 35 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 35 36 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 36 37 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 33 38 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 34 39 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 35 40 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 36 41 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 33 42 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 34 43 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 35 44 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 36 45 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 33 46 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 34 47 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 35 48 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 36 49 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 49 50 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 50 51 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 49 52 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 50 53 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 49 54 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 50 55 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 49 56 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5817923 0.0000000 0.0000000 0.0000000 4.5817923 0.0000000 0.0000000 0.0000000 4.5817923 -------------------------- Born effective charges -------------------------- 1 O -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 2 O -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 3 O -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 4 O -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 5 O -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 6 O -2.1380318 0.0919116 0.0919116 0.0919116 -2.1380318 -0.0919116 0.0919116 -0.0919116 -2.1380318 7 O -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 0.0919116 -0.0919116 0.0919116 -2.1380318 8 O -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 -0.0919116 -0.0919116 -0.0919116 -2.1380318 9 Ga 3.1127184 0.3289734 -0.3289734 0.3289734 3.1127184 -0.3289734 -0.3289734 -0.3289734 3.1127184 10 Ga 3.1127184 -0.3289734 -0.3289734 -0.3289734 3.1127184 0.3289734 -0.3289734 0.3289734 3.1127184 11 Ga 3.1127184 0.3289734 0.3289734 0.3289734 3.1127184 0.3289734 0.3289734 0.3289734 3.1127184 12 Ga 3.1127184 -0.3289734 0.3289734 -0.3289734 3.1127184 -0.3289734 0.3289734 -0.3289734 3.1127184 13 Cd 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 14 Cd 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 0.0000000 0.0000000 0.0000000 2.3266902 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) 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 ... [ 10 10 10 ] 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: 0.76, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 -0.000 -0.000) 0.000 3.881 ( 0.000 0.000 -0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.972 ( -0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 -0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.033 ( -0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.033 ( -0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 -0.000) 0.000 5.869 ( -0.000 0.000 0.000) 0.000 7.808 ( -0.000 0.000 -0.000) 0.000 7.808 ( 0.000 -0.000 0.000) 0.000 7.808 ( -0.000 0.000 -0.000) 0.000 8.897 ( 0.000 0.000 -0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 8.897 ( -0.000 0.000 0.000) 0.000 10.098 ( -0.000 0.000 0.000) 0.000 10.098 ( 0.000 0.000 -0.000) 0.000 10.406 ( -0.000 0.000 -0.000) 0.000 10.406 ( -0.000 -0.000 -0.000) 0.000 10.406 ( -0.000 0.000 0.000) 0.000 10.880 ( -0.000 -0.000 0.000) 0.000 10.983 ( 0.000 0.000 -0.000) 0.000 10.983 ( 0.000 -0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 13.355 ( -0.000 0.000 -0.000) 0.000 13.355 ( -0.000 0.000 -0.000) 0.000 13.355 ( -0.000 0.000 0.000) 0.000 14.851 ( -0.000 -0.000 0.000) 0.000 14.851 ( 0.000 -0.000 -0.000) 0.000 16.723 ( 0.000 -0.000 0.000) 0.000 16.723 ( -0.000 0.000 0.000) 0.000 16.723 ( 0.000 0.000 0.000) 0.000 17.287 ( 0.000 0.000 0.000) 0.000 17.287 ( 0.000 0.000 0.000) 0.000 17.287 ( 0.000 0.000 -0.000) 0.000 20.584 ( -0.000 0.000 0.000) 0.000 20.789 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -15.252 15.252 15.252) 26.418 0.548 ( -15.252 15.252 15.252) 26.418 1.300 ( -36.441 36.441 36.441) 63.117 3.690 ( 7.067 -7.067 -7.067) 12.241 3.690 ( 7.067 -7.067 -7.067) 12.241 3.882 ( -0.282 0.282 0.282) 0.488 3.957 ( 0.858 -0.858 -0.858) 1.487 4.077 ( -2.066 2.066 2.066) 3.578 4.077 ( -2.066 2.066 2.066) 3.578 4.159 ( -7.302 7.302 7.302) 12.648 4.159 ( -7.302 7.302 7.302) 12.648 4.186 ( -5.679 5.679 5.679) 9.836 5.906 ( -2.027 2.027 2.027) 3.511 5.906 ( -2.027 2.027 2.027) 3.511 7.863 ( -2.904 2.904 2.904) 5.030 7.863 ( -2.904 2.904 2.904) 5.030 7.894 ( -4.844 4.844 4.844) 8.390 8.850 ( 2.571 -2.571 -2.571) 4.453 8.850 ( 2.571 -2.571 -2.571) 4.453 9.129 ( 4.851 -4.851 -4.851) 8.402 9.953 ( 4.845 -4.845 -4.845) 8.392 9.953 ( 4.845 -4.845 -4.845) 8.392 10.378 ( 1.634 -1.634 -1.634) 2.830 10.662 ( -10.992 10.992 10.992) 19.038 10.662 ( -10.992 10.992 10.992) 19.038 10.772 ( 5.913 -5.913 -5.913) 10.241 10.978 ( 0.156 -0.156 -0.156) 0.270 10.978 ( 0.156 -0.156 -0.156) 0.270 13.372 ( -0.876 0.876 0.876) 1.517 13.409 ( -2.980 2.980 2.980) 5.162 13.409 ( -2.980 2.980 2.980) 5.162 14.820 ( 1.813 -1.813 -1.813) 3.139 14.820 ( 1.813 -1.813 -1.813) 3.139 15.041 ( -4.706 4.706 4.706) 8.151 16.721 ( 0.082 -0.082 -0.082) 0.143 16.721 ( 0.082 -0.082 -0.082) 0.143 17.269 ( 1.030 -1.030 -1.030) 1.784 17.269 ( 1.030 -1.030 -1.030) 1.784 17.344 ( -3.227 3.227 3.227) 5.589 18.664 ( -0.788 0.788 0.788) 1.365 20.572 ( 0.663 -0.663 -0.663) 1.148 20.785 ( 0.293 -0.293 -0.293) 0.508 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -13.218 13.218 13.218) 22.894 1.045 ( -13.218 13.218 13.218) 22.894 2.485 ( -30.855 30.855 30.855) 53.442 3.427 ( 7.939 -7.939 -7.939) 13.751 3.427 ( 7.939 -7.939 -7.939) 13.751 3.907 ( -1.207 1.207 1.207) 2.091 3.918 ( 1.297 -1.297 -1.297) 2.246 4.144 ( -1.582 1.582 1.582) 2.740 4.144 ( -1.582 1.582 1.582) 2.740 4.468 ( -10.391 10.391 10.391) 17.999 4.468 ( -10.391 10.391 10.391) 17.999 4.476 ( -11.328 11.328 11.328) 19.621 5.997 ( -2.998 2.998 2.998) 5.193 5.997 ( -2.998 2.998 2.998) 5.193 7.981 ( -3.478 3.478 3.478) 6.024 7.981 ( -3.478 3.478 3.478) 6.024 8.128 ( -8.273 8.273 8.273) 14.329 8.729 ( 4.220 -4.220 -4.220) 7.310 8.729 ( 4.220 -4.220 -4.220) 7.310 8.867 ( 10.438 -10.438 -10.438) 18.080 9.830 ( 2.225 -2.225 -2.225) 3.854 9.830 ( 2.225 -2.225 -2.225) 3.854 10.293 ( 3.228 -3.228 -3.228) 5.590 10.507 ( 8.701 -8.701 -8.701) 15.070 10.966 ( -1.240 1.240 1.240) 2.147 10.966 ( -1.240 1.240 1.240) 2.147 11.092 ( -11.622 11.622 11.622) 20.130 11.092 ( -11.622 11.622 11.622) 20.130 13.409 ( -1.185 1.185 1.185) 2.053 13.553 ( -5.111 5.111 5.111) 8.853 13.553 ( -5.111 5.111 5.111) 8.853 14.726 ( 3.575 -3.575 -3.575) 6.192 14.726 ( 3.575 -3.575 -3.575) 6.192 15.262 ( -7.549 7.549 7.549) 13.075 16.721 ( -0.167 0.167 0.167) 0.290 16.721 ( -0.167 0.167 0.167) 0.290 17.215 ( 2.089 -2.089 -2.089) 3.619 17.215 ( 2.089 -2.089 -2.089) 3.619 17.499 ( -5.502 5.502 5.502) 9.529 18.696 ( -0.909 0.909 0.909) 1.574 20.542 ( 0.980 -0.980 -0.980) 1.697 20.768 ( 0.687 -0.687 -0.687) 1.189 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -10.538 10.538 10.538) 18.252 1.459 ( -10.538 10.538 10.538) 18.252 3.151 ( 7.739 -7.739 -7.739) 13.404 3.151 ( 7.739 -7.739 -7.739) 13.404 3.348 ( -17.271 17.271 17.271) 29.914 3.873 ( 1.204 -1.204 -1.204) 2.085 3.981 ( -3.495 3.495 3.495) 6.053 4.184 ( -0.769 0.769 0.769) 1.332 4.184 ( -0.769 0.769 0.769) 1.332 4.853 ( -11.170 11.170 11.170) 19.347 4.853 ( -11.170 11.170 11.170) 19.347 5.009 ( -19.746 19.746 19.746) 34.201 6.099 ( -2.675 2.675 2.675) 4.634 6.099 ( -2.675 2.675 2.675) 4.634 8.082 ( -2.223 2.223 2.223) 3.851 8.082 ( -2.223 2.223 2.223) 3.851 8.396 ( 16.624 -16.624 -16.624) 28.793 8.441 ( -9.339 9.339 9.339) 16.175 8.564 ( 5.232 -5.232 -5.232) 9.062 8.564 ( 5.232 -5.232 -5.232) 9.062 9.793 ( 0.076 -0.076 -0.076) 0.132 9.793 ( 0.076 -0.076 -0.076) 0.132 10.157 ( 4.453 -4.453 -4.453) 7.713 10.213 ( 7.647 -7.647 -7.647) 13.245 11.006 ( -1.449 1.449 1.449) 2.509 11.006 ( -1.449 1.449 1.449) 2.509 11.501 ( -11.052 11.052 11.052) 19.143 11.501 ( -11.052 11.052 11.052) 19.143 13.450 ( -1.091 1.091 1.091) 1.890 13.748 ( -5.876 5.876 5.876) 10.178 13.748 ( -5.876 5.876 5.876) 10.178 14.576 ( 4.965 -4.965 -4.965) 8.600 14.576 ( 4.965 -4.965 -4.965) 8.600 15.531 ( -7.425 7.425 7.425) 12.860 16.739 ( -0.900 0.900 0.900) 1.559 16.739 ( -0.900 0.900 0.900) 1.559 17.125 ( 2.986 -2.986 -2.986) 5.172 17.125 ( 2.986 -2.986 -2.986) 5.172 17.709 ( -6.310 6.310 6.310) 10.928 18.715 ( 0.006 -0.006 -0.006) 0.011 20.511 ( 0.668 -0.668 -0.668) 1.156 20.737 ( 1.095 -1.095 -1.095) 1.896 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -6.836 6.836 6.836) 11.841 1.766 ( -6.836 6.836 6.836) 11.841 2.910 ( 5.719 -5.719 -5.719) 9.906 2.910 ( 5.719 -5.719 -5.719) 9.906 3.676 ( -3.600 3.600 3.600) 6.236 3.839 ( 0.705 -0.705 -0.705) 1.222 4.150 ( -4.966 4.966 4.966) 8.602 4.201 ( -0.267 0.267 0.267) 0.463 4.201 ( -0.267 0.267 0.267) 0.463 5.195 ( -7.690 7.690 7.690) 13.320 5.195 ( -7.690 7.690 7.690) 13.320 5.811 ( -24.876 24.876 24.876) 43.087 6.173 ( -1.467 1.467 1.467) 2.540 6.173 ( -1.467 1.467 1.467) 2.540 7.729 ( 21.142 -21.142 -21.142) 36.619 8.143 ( -1.506 1.506 1.506) 2.609 8.143 ( -1.506 1.506 1.506) 2.609 8.382 ( 4.855 -4.855 -4.855) 8.410 8.382 ( 4.855 -4.855 -4.855) 8.410 8.738 ( -7.046 7.046 7.046) 12.205 9.807 ( -0.643 0.643 0.643) 1.114 9.807 ( -0.643 0.643 0.643) 1.114 10.001 ( 4.098 -4.098 -4.098) 7.097 10.003 ( 4.240 -4.240 -4.240) 7.343 11.058 ( -1.297 1.297 1.297) 2.247 11.058 ( -1.297 1.297 1.297) 2.247 11.822 ( -6.921 6.921 6.921) 11.988 11.822 ( -6.921 6.921 6.921) 11.988 13.481 ( -0.671 0.671 0.671) 1.163 13.945 ( -5.237 5.237 5.237) 9.070 13.945 ( -5.237 5.237 5.237) 9.070 14.394 ( 5.174 -5.174 -5.174) 8.962 14.394 ( 5.174 -5.174 -5.174) 8.962 15.745 ( -4.511 4.511 4.511) 7.813 16.787 ( -1.850 1.850 1.850) 3.205 16.787 ( -1.850 1.850 1.850) 3.205 17.014 ( 3.230 -3.230 -3.230) 5.594 17.014 ( 3.230 -3.230 -3.230) 5.594 17.913 ( -4.899 4.899 4.899) 8.486 18.693 ( 1.075 -1.075 -1.075) 1.863 20.500 ( 0.013 -0.013 -0.013) 0.023 20.697 ( 1.075 -1.075 -1.075) 1.862 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -0.000 0.000 0.000) 0.000 1.896 ( -0.000 0.000 0.000) 0.000 2.799 ( -0.000 0.000 0.000) 0.000 2.799 ( -0.000 0.000 0.000) 0.000 3.725 ( -0.000 0.000 0.000) 0.000 3.826 ( -0.000 0.000 0.000) 0.000 4.206 ( -0.000 0.000 0.000) 0.000 4.206 ( -0.000 0.000 0.000) 0.000 4.244 ( -0.000 0.000 0.000) 0.000 5.337 ( 0.000 -0.000 -0.000) 0.000 5.337 ( 0.000 -0.000 -0.000) 0.000 6.198 ( -0.000 0.000 0.000) 0.000 6.198 ( -0.000 0.000 0.000) 0.000 6.465 ( 0.000 -0.000 -0.000) 0.000 7.147 ( -0.000 0.000 0.000) 0.000 8.186 ( -0.000 0.000 0.000) 0.000 8.186 ( -0.000 0.000 0.000) 0.000 8.272 ( -0.000 0.000 0.000) 0.000 8.272 ( -0.000 0.000 0.000) 0.000 8.873 ( -0.000 0.000 0.000) 0.000 9.821 ( -0.000 0.000 0.000) 0.000 9.821 ( -0.000 0.000 0.000) 0.000 9.919 ( -0.000 0.000 0.000) 0.000 9.928 ( -0.000 0.000 0.000) 0.000 11.082 ( -0.000 0.000 0.000) 0.000 11.082 ( -0.000 0.000 0.000) 0.000 11.948 ( -0.000 0.000 0.000) 0.000 11.948 ( -0.000 0.000 0.000) 0.000 13.493 ( -0.000 0.000 0.000) 0.000 14.067 ( -0.000 0.000 0.000) 0.000 14.067 ( -0.000 0.000 0.000) 0.000 14.271 ( -0.000 0.000 0.000) 0.000 14.271 ( -0.000 0.000 0.000) 0.000 15.826 ( -0.000 0.000 0.000) 0.000 16.842 ( -0.000 0.000 0.000) 0.000 16.842 ( -0.000 0.000 0.000) 0.000 16.934 ( -0.000 0.000 0.000) 0.000 16.934 ( -0.000 0.000 0.000) 0.000 18.007 ( -0.000 0.000 0.000) 0.000 18.667 ( -0.000 0.000 0.000) 0.000 20.502 ( -0.000 0.000 0.000) 0.000 20.675 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.000 0.000 33.493) 33.493 0.803 ( -0.000 0.000 33.493) 33.493 1.328 ( -0.000 0.000 55.976) 55.976 3.652 ( 0.000 -0.000 -12.355) 12.355 3.652 ( 0.000 -0.000 -12.355) 12.355 3.779 ( 0.000 -0.000 -7.347) 7.347 4.020 ( -0.000 0.000 4.139) 4.139 4.133 ( -0.000 0.000 6.119) 6.119 4.133 ( -0.000 0.000 6.119) 6.119 4.150 ( -0.000 0.000 5.730) 5.730 4.195 ( -0.000 0.000 14.294) 14.294 4.195 ( -0.000 0.000 14.294) 14.294 5.828 ( 0.000 -0.000 -3.517) 3.517 5.995 ( -0.000 0.000 9.405) 9.405 7.839 ( -0.000 0.000 2.626) 2.626 7.926 ( -0.000 0.000 9.839) 9.839 7.926 ( -0.000 0.000 9.839) 9.839 8.841 ( 0.000 -0.000 -5.134) 5.134 8.841 ( 0.000 -0.000 -5.134) 5.134 9.114 ( 0.000 -0.000 -7.670) 7.670 9.711 ( 0.000 -0.000 -19.649) 19.649 10.311 ( -0.000 0.000 17.382) 17.382 10.386 ( 0.000 -0.000 -1.828) 1.828 10.386 ( 0.000 -0.000 -1.828) 1.828 10.733 ( 0.000 -0.000 -12.365) 12.365 10.874 ( -0.000 0.000 26.500) 26.500 10.976 ( 0.000 -0.000 -0.192) 0.192 10.976 ( 0.000 -0.000 -0.192) 0.192 13.442 ( -0.000 0.000 7.048) 7.048 13.466 ( -0.000 0.000 9.390) 9.390 13.466 ( -0.000 0.000 9.390) 9.390 14.791 ( 0.000 -0.000 -5.188) 5.188 14.829 ( 0.000 -0.000 -1.852) 1.852 14.993 ( -0.000 0.000 3.031) 3.031 16.714 ( 0.000 -0.000 -0.731) 0.731 16.714 ( 0.000 -0.000 -0.731) 0.731 17.263 ( 0.000 -0.000 -2.145) 2.145 17.263 ( 0.000 -0.000 -2.145) 2.145 17.360 ( -0.000 0.000 6.166) 6.166 18.636 ( 0.000 -0.000 -1.079) 1.079 20.568 ( 0.000 -0.000 -1.382) 1.382 20.782 ( 0.000 -0.000 -0.715) 0.715 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 1.862 -1.862 32.051) 32.159 1.215 ( -3.064 3.064 29.328) 29.646 2.268 ( -22.212 22.212 42.739) 53.042 3.457 ( 4.197 -4.197 -11.831) 13.237 3.492 ( 3.526 -3.526 -9.506) 10.734 3.738 ( -5.170 5.170 -8.199) 10.986 4.007 ( 4.439 -4.439 4.989) 8.019 4.178 ( 1.296 -1.296 8.007) 8.214 4.195 ( 0.293 -0.293 4.819) 4.837 4.274 ( -5.367 5.367 5.067) 9.126 4.493 ( -6.742 6.742 18.660) 20.955 4.495 ( -7.217 7.217 19.243) 21.782 5.822 ( -3.764 3.764 -5.290) 7.504 6.116 ( -0.387 0.387 10.354) 10.368 7.923 ( -3.619 3.619 3.851) 6.405 8.058 ( 0.290 -0.290 11.802) 11.809 8.101 ( -3.585 3.585 12.401) 13.397 8.729 ( 2.542 -2.542 -8.707) 9.420 8.732 ( 2.431 -2.431 -8.318) 9.000 8.950 ( 5.596 -5.596 -9.400) 12.288 9.542 ( -4.121 4.121 -17.327) 18.281 10.154 ( 10.430 -10.430 7.141) 16.388 10.328 ( 2.461 -2.461 -3.100) 4.660 10.506 ( 4.219 -4.219 -16.220) 17.283 10.801 ( -14.207 14.207 12.651) 23.744 10.978 ( -0.008 0.008 1.186) 1.187 10.989 ( -0.674 0.674 1.289) 1.603 11.233 ( -3.510 3.510 26.646) 27.104 13.472 ( 3.659 -3.659 8.956) 10.343 13.589 ( 0.226 -0.226 11.097) 11.102 13.618 ( -1.628 1.628 13.120) 13.321 14.698 ( 1.580 -1.580 -7.863) 8.175 14.780 ( 2.123 -2.123 -2.236) 3.744 15.145 ( -7.924 7.924 4.577) 12.105 16.709 ( -0.382 0.382 -0.651) 0.846 16.711 ( -0.443 0.443 -0.843) 1.050 17.218 ( 1.058 -1.058 -3.688) 3.980 17.220 ( 0.911 -0.911 -3.415) 3.650 17.480 ( -2.864 2.864 8.238) 9.180 18.654 ( -2.223 2.223 -1.455) 3.465 20.542 ( 0.518 -0.518 -1.899) 2.036 20.767 ( 0.283 -0.283 -1.343) 1.402 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -1.762 1.762 26.785) 26.901 1.594 ( -2.751 2.751 23.718) 24.035 3.114 ( -12.881 12.881 14.246) 23.126 3.203 ( 6.155 -6.155 -10.608) 13.722 3.321 ( 2.016 -2.016 5.169) 5.903 3.813 ( -7.979 7.979 -5.797) 12.685 3.956 ( 4.486 -4.486 4.552) 7.808 4.229 ( 0.884 -0.884 3.476) 3.694 4.255 ( 0.975 -0.975 9.555) 9.654 4.526 ( -12.059 12.059 3.655) 17.441 4.915 ( -7.483 7.483 21.317) 23.800 4.944 ( -11.403 11.403 24.560) 29.381 5.873 ( -6.333 6.333 -6.048) 10.807 6.240 ( -0.089 0.089 9.415) 9.416 8.061 ( -3.163 3.163 4.711) 6.496 8.146 ( 2.445 -2.445 7.176) 7.966 8.354 ( -6.284 6.284 8.837) 12.532 8.487 ( 8.222 -8.222 -15.176) 19.118 8.563 ( 2.686 -2.686 -7.830) 8.702 8.684 ( 7.541 -7.541 -5.227) 11.877 9.498 ( -7.572 7.572 -13.982) 17.612 10.026 ( 7.137 -7.137 5.418) 11.455 10.204 ( 4.135 -4.135 -4.829) 7.584 10.209 ( 4.248 -4.248 -16.301) 17.373 11.008 ( -0.612 0.612 2.641) 2.779 11.021 ( -0.549 0.549 3.823) 3.901 11.291 ( -12.925 12.925 14.688) 23.448 11.623 ( -3.734 3.734 24.892) 25.446 13.507 ( 2.235 -2.235 8.693) 9.249 13.708 ( -0.724 0.724 8.413) 8.475 13.830 ( -2.122 2.122 15.024) 15.321 14.538 ( 2.868 -2.868 -10.449) 11.209 14.682 ( 4.249 -4.249 -1.744) 6.257 15.412 ( -9.181 9.181 5.443) 14.079 16.717 ( -0.899 0.899 -0.532) 1.379 16.722 ( -1.119 1.119 0.052) 1.583 17.130 ( 1.895 -1.895 -5.306) 5.944 17.144 ( 1.687 -1.687 -4.320) 4.934 17.668 ( -4.517 4.517 8.814) 10.886 18.686 ( -1.811 1.811 -1.734) 3.093 20.506 ( 0.397 -0.397 -1.980) 2.058 20.737 ( 0.574 -0.574 -2.080) 2.233 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -1.766 1.766 22.864) 23.000 1.875 ( -0.735 0.735 16.865) 16.897 2.949 ( 5.584 -5.584 -8.199) 11.384 3.037 ( 7.038 -7.038 -2.346) 10.226 3.613 ( -5.427 5.427 5.212) 9.277 3.911 ( 3.742 -3.742 4.307) 6.823 3.963 ( -7.579 7.579 -1.856) 10.878 4.238 ( 1.260 -1.260 2.660) 3.202 4.356 ( 1.605 -1.605 12.981) 13.178 4.877 ( -14.461 14.461 1.047) 20.477 5.258 ( -3.470 3.470 12.186) 13.136 5.614 ( -19.150 19.150 28.697) 39.459 5.994 ( -7.589 7.589 0.314) 10.738 6.317 ( 1.848 -1.848 6.327) 6.845 7.901 ( 14.789 -14.789 -22.310) 30.580 8.153 ( -0.819 0.819 2.091) 2.390 8.201 ( 5.249 -5.249 4.064) 8.463 8.341 ( 1.107 -1.107 -10.229) 10.348 8.505 ( 5.956 -5.956 -0.153) 8.424 8.682 ( -6.163 6.163 10.663) 13.772 9.560 ( -9.383 9.383 -9.944) 16.582 9.931 ( 4.388 -4.388 0.265) 6.211 9.966 ( 1.748 -1.748 -12.351) 12.596 10.036 ( 4.403 -4.403 -6.154) 8.755 11.059 ( -0.710 0.710 2.995) 3.159 11.082 ( -0.212 0.212 4.667) 4.677 11.724 ( -8.773 8.773 15.058) 19.511 11.948 ( -0.787 0.787 20.559) 20.589 13.557 ( 2.463 -2.463 8.834) 9.496 13.819 ( -3.498 3.498 2.661) 5.617 14.039 ( -1.016 1.016 12.907) 12.987 14.342 ( 2.685 -2.685 -10.234) 10.916 14.548 ( 6.131 -6.131 -0.289) 8.676 15.659 ( -6.941 6.941 3.544) 10.437 16.747 ( -1.961 1.961 0.323) 2.792 16.764 ( -2.013 2.013 0.908) 2.988 17.015 ( 2.105 -2.105 -6.134) 6.818 17.045 ( 2.341 -2.341 -4.616) 5.681 17.873 ( -4.415 4.415 7.547) 9.795 18.687 ( -0.266 0.266 -2.240) 2.272 20.484 ( -0.343 0.343 -1.577) 1.650 20.695 ( 0.614 -0.614 -2.490) 2.637 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 3.972 -3.972 5.661) 7.975 2.049 ( 2.053 -2.053 20.161) 20.369 2.804 ( 1.088 -1.088 -1.319) 2.027 2.880 ( 5.328 -5.328 1.893) 7.768 3.701 ( -1.437 1.437 -0.728) 2.159 3.885 ( 2.739 -2.739 4.262) 5.759 4.058 ( -3.768 3.768 -4.781) 7.160 4.235 ( 1.473 -1.473 2.402) 3.180 4.452 ( 4.107 -4.107 13.286) 14.499 5.171 ( -10.736 10.736 -2.161) 15.336 5.317 ( 1.114 -1.114 -5.440) 5.664 6.213 ( -4.085 4.085 10.663) 12.128 6.272 ( 5.078 -5.078 -1.010) 7.253 6.373 ( -15.590 15.590 19.085) 29.160 7.256 ( 14.918 -14.918 -15.587) 26.230 8.117 ( -1.317 1.317 -9.254) 9.439 8.166 ( 0.162 -0.162 0.764) 0.797 8.294 ( -0.107 0.107 3.476) 3.479 8.395 ( 6.077 -6.077 5.036) 9.961 8.885 ( -1.546 1.546 5.470) 5.891 9.683 ( -8.868 8.868 -5.744) 13.794 9.828 ( 1.332 -1.332 -5.610) 5.918 9.847 ( -1.011 1.011 -7.674) 7.806 9.894 ( 1.369 -1.369 -4.801) 5.176 11.097 ( 0.216 -0.216 2.008) 2.031 11.123 ( 1.163 -1.163 3.845) 4.183 12.005 ( -1.128 1.128 11.963) 12.068 12.096 ( 5.315 -5.315 12.523) 14.605 13.585 ( 3.768 -3.768 8.162) 9.747 13.943 ( -6.763 6.763 -1.239) 9.644 14.052 ( 2.342 -2.342 -7.856) 8.526 14.312 ( -0.830 0.830 9.129) 9.204 14.399 ( 7.188 -7.188 1.481) 10.272 15.792 ( -2.687 2.687 -0.551) 3.840 16.816 ( -2.749 2.749 1.486) 4.162 16.818 ( -1.351 1.351 -1.254) 2.286 16.919 ( 0.050 -0.050 -2.788) 2.789 16.938 ( 2.042 -2.042 -4.181) 5.082 18.011 ( -1.115 1.115 3.284) 3.643 18.662 ( 0.003 -0.003 -1.302) 1.302 20.482 ( -0.788 0.788 -1.465) 1.841 20.662 ( -0.195 0.195 -1.770) 1.791 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 8.534 -8.534 -4.941) 13.042 2.112 ( 11.363 -11.363 16.486) 23.022 2.872 ( -4.007 4.007 5.215) 7.702 2.885 ( -1.712 1.712 6.912) 7.324 3.687 ( 0.912 -0.912 -3.104) 3.361 3.883 ( 1.647 -1.647 4.146) 4.756 4.033 ( -0.833 0.833 -8.890) 8.967 4.227 ( 1.747 -1.747 2.539) 3.542 4.456 ( 7.895 -7.895 11.732) 16.196 5.124 ( 4.409 -4.409 -15.200) 16.429 5.281 ( -0.756 0.756 -4.714) 4.833 6.049 ( 8.048 -8.048 -15.613) 19.321 6.186 ( 19.937 -19.937 -10.760) 30.179 6.358 ( 2.827 -2.827 10.478) 11.215 7.467 ( -20.126 20.126 18.003) 33.679 8.083 ( -3.160 3.160 -5.299) 6.932 8.218 ( -1.474 1.474 3.171) 3.795 8.342 ( 2.682 -2.682 5.051) 6.317 8.374 ( -2.174 2.174 5.292) 6.120 8.836 ( 6.563 -6.563 -3.022) 9.761 9.712 ( 1.031 -1.031 -8.327) 8.454 9.823 ( -4.655 4.655 0.185) 6.585 9.871 ( -6.690 6.690 -4.497) 10.476 9.898 ( -5.579 5.579 -1.565) 8.044 11.090 ( 1.669 -1.669 0.566) 2.427 11.114 ( 2.679 -2.679 2.416) 4.493 11.979 ( 11.839 -11.839 2.302) 16.901 12.030 ( 7.786 -7.786 5.981) 12.531 13.569 ( 4.435 -4.435 5.501) 8.342 13.893 ( 2.345 -2.345 -8.897) 9.495 14.089 ( -3.376 3.376 1.471) 4.996 14.275 ( 2.714 -2.714 1.353) 4.070 14.456 ( -1.448 1.448 9.752) 9.965 15.765 ( 2.064 -2.064 -5.165) 5.932 16.773 ( 0.549 -0.549 -4.164) 4.236 16.819 ( 2.198 -2.198 -2.143) 3.776 16.945 ( -4.143 4.143 1.225) 5.986 16.977 ( -3.323 3.323 2.121) 5.156 17.977 ( 4.201 -4.201 -2.248) 6.353 18.675 ( -1.215 1.215 0.595) 1.818 20.481 ( -0.724 0.724 -1.626) 1.921 20.671 ( -1.481 1.481 -0.263) 2.111 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 10.848 -10.848 -8.987) 17.780 1.933 ( 18.266 -18.266 13.554) 29.172 3.067 ( -6.709 6.709 5.791) 11.116 3.075 ( -5.509 5.509 7.967) 11.144 3.534 ( 9.593 -9.593 -6.680) 15.123 3.899 ( 0.477 -0.477 -12.438) 12.456 3.903 ( 0.618 -0.618 3.698) 3.800 4.211 ( 2.336 -2.336 2.837) 4.354 4.385 ( 8.664 -8.664 10.310) 16.013 4.799 ( 6.465 -6.465 -17.555) 19.794 5.019 ( 12.689 -12.689 -15.328) 23.600 5.452 ( 23.418 -23.418 -2.994) 33.253 5.920 ( -1.200 1.200 -11.875) 11.996 6.333 ( 7.004 -7.004 6.120) 11.643 8.089 ( -13.116 13.116 7.387) 19.966 8.107 ( -0.677 0.677 0.003) 0.957 8.230 ( -0.121 0.121 7.638) 7.640 8.463 ( -7.247 7.247 4.374) 11.143 8.497 ( -1.627 1.627 1.385) 2.686 8.585 ( 7.017 -7.017 -4.349) 10.834 9.612 ( -1.538 1.538 -8.807) 9.071 9.895 ( -1.190 1.190 2.696) 3.178 10.042 ( -10.207 10.207 -0.368) 14.440 10.072 ( -7.326 7.326 1.909) 10.535 11.041 ( 2.406 -2.406 -0.316) 3.418 11.065 ( 3.186 -3.186 1.545) 4.763 11.636 ( 15.210 -15.210 -5.415) 22.181 11.810 ( 13.961 -13.961 1.118) 19.775 13.511 ( 4.070 -4.070 1.674) 5.995 13.734 ( 3.631 -3.631 -6.672) 8.420 14.019 ( 10.231 -10.231 6.715) 15.952 14.400 ( -8.967 8.967 0.048) 12.681 14.596 ( -2.373 2.373 6.603) 7.407 15.591 ( 5.780 -5.780 -8.148) 11.541 16.729 ( 0.006 -0.006 -2.105) 2.105 16.750 ( 1.417 -1.417 -1.834) 2.716 17.066 ( -4.187 4.187 1.940) 6.232 17.082 ( -3.493 3.493 1.872) 5.282 17.803 ( 6.815 -6.815 -3.996) 10.433 18.704 ( -0.573 0.573 -0.081) 0.815 20.488 ( -1.226 1.226 -0.831) 1.922 20.712 ( -1.724 1.724 0.322) 2.459 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 13.074 -13.074 -8.569) 20.378 1.602 ( 22.036 -22.036 10.205) 32.792 2.889 ( 25.197 -25.197 -15.890) 39.016 3.299 ( -8.353 8.353 3.728) 12.387 3.398 ( -3.550 3.550 11.840) 12.861 3.783 ( -2.571 2.571 -11.737) 12.288 3.936 ( -0.156 0.156 2.553) 2.562 4.180 ( 3.325 -3.325 2.826) 5.486 4.306 ( 7.239 -7.239 7.877) 12.918 4.459 ( 6.531 -6.531 -13.263) 16.163 4.541 ( 11.002 -11.002 -13.241) 20.431 4.935 ( 21.750 -21.750 2.000) 30.824 5.864 ( -2.508 2.508 -6.817) 7.685 6.204 ( 7.905 -7.905 2.502) 11.456 8.056 ( 6.004 -6.004 -0.142) 8.492 8.089 ( 3.635 -3.635 2.312) 5.637 8.247 ( 9.498 -9.498 -6.624) 14.977 8.564 ( -11.433 11.433 1.220) 16.215 8.668 ( -4.587 4.587 2.138) 6.830 8.742 ( -10.069 10.069 7.177) 15.946 9.598 ( -4.571 4.571 -5.424) 8.438 9.957 ( -1.038 1.038 3.921) 4.187 10.245 ( -5.037 5.037 2.711) 7.621 10.314 ( -12.063 12.063 1.505) 17.125 10.985 ( 1.942 -1.942 -0.420) 2.779 11.016 ( 2.292 -2.292 1.239) 3.470 11.195 ( 15.215 -15.215 -7.772) 22.878 11.447 ( 16.847 -16.847 -0.759) 23.837 13.431 ( 2.852 -2.852 -0.983) 4.152 13.576 ( 4.489 -4.489 -3.872) 7.436 13.840 ( 11.746 -11.746 6.674) 17.902 14.599 ( -7.443 7.443 0.533) 10.539 14.713 ( -2.754 2.754 3.107) 4.982 15.341 ( 7.365 -7.365 -7.000) 12.549 16.714 ( 0.313 -0.313 -1.006) 1.099 16.719 ( -0.231 0.231 -0.482) 0.582 17.172 ( -3.236 3.236 1.251) 4.744 17.174 ( -2.940 2.940 0.969) 4.270 17.599 ( 7.029 -7.029 -2.765) 10.318 18.696 ( 0.520 -0.520 -0.999) 1.241 20.517 ( -1.585 1.585 -0.037) 2.242 20.751 ( -1.263 1.263 0.244) 1.803 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 15.207 -15.207 -0.000) 21.506 1.138 ( 23.813 -23.813 -0.000) 33.676 1.998 ( 38.894 -38.894 -0.000) 55.004 3.526 ( -9.048 9.048 0.000) 12.796 3.613 ( -6.085 6.085 0.000) 8.606 3.763 ( -3.489 3.489 0.000) 4.935 3.961 ( -0.457 0.457 0.000) 0.646 4.115 ( 3.510 -3.510 -0.000) 4.964 4.221 ( 6.811 -6.811 -0.000) 9.633 4.233 ( 5.808 -5.808 -0.000) 8.213 4.239 ( 6.056 -6.056 -0.000) 8.565 4.489 ( 17.371 -17.371 -0.000) 24.567 5.864 ( -0.833 0.833 0.000) 1.178 6.044 ( 6.774 -6.774 -0.000) 9.580 7.921 ( 4.802 -4.802 -0.000) 6.792 7.992 ( 7.591 -7.591 -0.000) 10.735 7.997 ( 6.027 -6.027 -0.000) 8.523 8.772 ( -6.253 6.253 0.000) 8.843 8.781 ( -4.094 4.094 0.000) 5.790 9.005 ( -8.350 8.350 0.000) 11.808 9.705 ( -7.557 7.557 0.000) 10.687 10.024 ( -1.884 1.884 0.000) 2.664 10.355 ( -2.688 2.688 0.000) 3.801 10.598 ( -10.889 10.889 0.000) 15.400 10.773 ( 13.281 -13.281 -0.000) 18.782 10.979 ( 0.577 -0.577 -0.000) 0.816 10.989 ( 0.842 -0.842 -0.000) 1.191 11.040 ( 17.364 -17.364 -0.000) 24.556 13.373 ( 1.292 -1.292 -0.000) 1.827 13.453 ( 3.880 -3.880 -0.000) 5.488 13.625 ( 10.317 -10.317 -0.000) 14.591 14.745 ( -4.767 4.767 0.000) 6.741 14.791 ( -2.364 2.364 0.000) 3.344 15.129 ( 6.618 -6.618 -0.000) 9.359 16.710 ( -0.322 0.322 0.000) 0.456 16.722 ( -0.125 0.125 0.000) 0.177 17.238 ( -2.065 2.065 0.000) 2.920 17.241 ( -2.053 2.053 0.000) 2.903 17.431 ( 5.738 -5.738 -0.000) 8.114 18.671 ( 0.806 -0.806 -0.000) 1.140 20.552 ( -1.315 1.315 0.000) 1.859 20.775 ( -0.708 0.708 0.000) 1.001 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -0.000 0.000 28.626) 28.626 1.527 ( -0.000 0.000 28.626) 28.626 2.553 ( -0.000 0.000 48.594) 48.594 3.360 ( 0.000 -0.000 -12.436) 12.436 3.360 ( 0.000 -0.000 -12.436) 12.436 3.626 ( 0.000 -0.000 -4.332) 4.332 4.162 ( -0.000 0.000 7.998) 7.998 4.245 ( -0.000 0.000 3.328) 3.328 4.245 ( -0.000 0.000 3.328) 3.328 4.348 ( -0.000 0.000 11.555) 11.555 4.647 ( -0.000 0.000 24.297) 24.297 4.647 ( -0.000 0.000 24.297) 24.297 5.708 ( 0.000 -0.000 -6.839) 6.839 6.220 ( -0.000 0.000 8.514) 8.514 7.927 ( -0.000 0.000 4.928) 4.928 8.229 ( -0.000 0.000 14.891) 14.891 8.229 ( -0.000 0.000 14.891) 14.891 8.641 ( 0.000 -0.000 -11.826) 11.826 8.641 ( 0.000 -0.000 -11.826) 11.826 8.896 ( 0.000 -0.000 -10.402) 10.402 9.292 ( 0.000 -0.000 -16.378) 16.378 10.316 ( 0.000 -0.000 -4.353) 4.353 10.316 ( 0.000 -0.000 -4.353) 4.353 10.335 ( 0.000 -0.000 -21.315) 21.315 10.851 ( -0.000 0.000 28.245) 28.245 10.997 ( -0.000 0.000 2.278) 2.278 10.997 ( -0.000 0.000 2.278) 2.278 11.518 ( -0.000 0.000 28.617) 28.617 13.640 ( -0.000 0.000 8.547) 8.547 13.776 ( -0.000 0.000 16.980) 16.980 13.776 ( -0.000 0.000 16.980) 16.980 14.612 ( 0.000 -0.000 -10.276) 10.276 14.780 ( 0.000 -0.000 -1.758) 1.758 15.086 ( -0.000 0.000 4.643) 4.643 16.694 ( 0.000 -0.000 -0.868) 0.868 16.694 ( 0.000 -0.000 -0.868) 0.868 17.176 ( 0.000 -0.000 -5.651) 5.651 17.176 ( 0.000 -0.000 -5.651) 5.651 17.558 ( -0.000 0.000 10.539) 10.539 18.601 ( 0.000 -0.000 -1.959) 1.959 20.523 ( 0.000 -0.000 -2.357) 2.357 20.750 ( 0.000 -0.000 -2.211) 2.211 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 1.515 -1.515 27.841) 27.923 1.845 ( -0.422 0.422 24.407) 24.414 3.095 ( -3.126 3.126 15.963) 16.564 3.183 ( 3.159 -3.159 -11.227) 12.083 3.347 ( -6.963 6.963 7.768) 12.542 3.610 ( -2.457 2.457 -1.559) 3.808 4.162 ( 6.047 -6.047 7.169) 11.159 4.291 ( 0.382 -0.382 4.397) 4.430 4.327 ( -3.954 3.954 2.438) 6.100 4.487 ( 0.400 -0.400 16.224) 16.234 5.025 ( -5.429 5.429 25.315) 26.454 5.030 ( -6.542 6.542 27.155) 28.688 5.671 ( -4.413 4.413 -7.058) 9.421 6.313 ( -0.900 0.900 5.584) 5.728 8.036 ( -3.581 3.581 5.789) 7.691 8.286 ( 4.777 -4.777 -5.005) 8.408 8.339 ( 0.323 -0.323 -5.584) 5.603 8.510 ( 3.250 -3.250 1.749) 4.918 8.546 ( -0.241 0.241 5.030) 5.042 8.738 ( 3.312 -3.312 -7.734) 9.042 9.176 ( -5.345 5.345 -14.004) 15.914 10.048 ( 1.723 -1.723 -22.680) 22.811 10.192 ( 4.935 -4.935 -3.252) 7.700 10.224 ( 2.696 -2.696 -6.059) 7.159 11.035 ( -0.286 0.286 3.638) 3.660 11.046 ( -1.067 1.067 3.888) 4.170 11.292 ( -7.397 7.397 27.719) 29.627 11.871 ( -1.641 1.641 28.015) 28.111 13.693 ( 2.405 -2.405 6.752) 7.561 13.903 ( 5.686 -5.686 16.635) 18.476 13.996 ( -0.594 0.594 18.888) 18.907 14.459 ( 1.655 -1.655 -12.637) 12.852 14.745 ( 2.192 -2.192 0.260) 3.111 15.254 ( -8.469 8.469 4.504) 12.795 16.691 ( -0.552 0.552 -0.771) 1.097 16.694 ( -0.835 0.835 -0.578) 1.314 17.088 ( 0.883 -0.883 -7.603) 7.705 17.097 ( 0.165 -0.165 -7.272) 7.275 17.711 ( -1.970 1.970 11.275) 11.614 18.606 ( -2.255 2.255 -2.619) 4.127 20.490 ( 0.364 -0.364 -2.387) 2.442 20.716 ( 0.231 -0.231 -3.166) 3.183 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 1.060 -1.060 18.439) 18.499 2.110 ( 1.243 -1.243 27.001) 27.058 2.971 ( 4.609 -4.609 -8.756) 10.916 3.111 ( 1.146 -1.146 -3.556) 3.908 3.594 ( -1.649 1.649 6.847) 7.233 3.776 ( -8.034 8.034 3.977) 12.037 4.092 ( 5.932 -5.932 5.641) 10.109 4.322 ( 1.964 -1.964 5.826) 6.454 4.459 ( -4.756 4.756 2.619) 7.218 4.737 ( -3.152 3.152 19.181) 19.692 5.318 ( -0.764 0.764 6.498) 6.587 5.578 ( -12.739 12.739 29.081) 34.209 5.838 ( -10.390 10.390 9.631) 17.569 6.380 ( -0.631 0.631 1.892) 2.092 7.923 ( 9.967 -9.967 -22.643) 26.672 8.113 ( 0.901 -0.901 -12.801) 12.864 8.228 ( -3.686 3.686 -0.106) 5.214 8.411 ( 8.255 -8.255 1.273) 11.743 8.658 ( 4.004 -4.004 7.600) 9.477 8.715 ( -2.720 2.720 12.618) 13.191 9.216 ( -9.365 9.365 -9.305) 16.186 9.772 ( -0.326 0.326 -20.826) 20.831 10.033 ( 4.908 -4.908 -4.626) 8.342 10.058 ( 4.304 -4.304 -7.910) 9.980 11.089 ( -0.375 0.375 3.977) 4.012 11.126 ( -1.144 1.144 4.924) 5.183 11.778 ( -6.912 6.912 26.006) 27.783 12.211 ( -0.153 0.153 25.440) 25.440 13.707 ( 0.647 -0.647 2.476) 2.639 13.921 ( 7.233 -7.233 13.264) 16.750 14.173 ( 2.425 -2.425 1.919) 3.929 14.299 ( 0.198 -0.198 1.855) 1.876 14.684 ( 4.633 -4.633 2.801) 7.126 15.510 ( -8.810 8.810 2.700) 12.748 16.707 ( -1.492 1.492 -0.196) 2.120 16.721 ( -1.855 1.855 -0.257) 2.636 16.968 ( 1.146 -1.146 -8.422) 8.576 17.005 ( 0.285 -0.285 -7.583) 7.594 17.894 ( -2.653 2.653 10.340) 10.999 18.624 ( -2.088 2.088 -3.420) 4.518 20.459 ( 0.024 -0.024 -1.902) 1.903 20.669 ( 0.261 -0.261 -3.812) 3.830 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 5.733 -5.733 8.504) 11.750 2.380 ( 1.876 -1.876 25.225) 25.364 2.816 ( 1.785 -1.785 -2.396) 3.480 3.027 ( 4.316 -4.316 0.739) 6.148 3.670 ( -0.791 0.791 1.694) 2.030 3.927 ( -4.059 4.059 -1.765) 6.006 4.027 ( 4.516 -4.516 4.152) 7.618 4.340 ( 2.975 -2.975 7.416) 8.526 4.607 ( -4.801 4.801 3.211) 7.510 5.005 ( -2.453 2.453 14.563) 14.970 5.265 ( 1.914 -1.914 -9.447) 9.827 6.242 ( -14.692 14.692 21.792) 30.110 6.255 ( -7.517 7.517 19.866) 22.531 6.353 ( 2.100 -2.100 -2.374) 3.802 7.379 ( 12.782 -12.782 -20.779) 27.541 7.916 ( -2.134 2.134 -18.030) 18.281 8.245 ( 5.785 -5.785 0.819) 8.222 8.331 ( -1.177 1.177 4.884) 5.160 8.643 ( 7.057 -7.057 10.812) 14.714 8.928 ( -3.205 3.205 9.861) 10.853 9.361 ( -10.425 10.425 -6.381) 16.064 9.607 ( -4.351 4.351 -16.175) 17.306 9.854 ( 4.382 -4.382 -7.619) 9.821 9.870 ( 2.851 -2.851 -8.100) 9.048 11.134 ( 0.244 -0.244 3.081) 3.101 11.196 ( 0.255 -0.255 4.612) 4.627 12.168 ( -1.738 1.738 21.659) 21.798 12.421 ( 5.664 -5.664 19.589) 21.163 13.736 ( -3.836 3.836 -2.811) 6.110 13.889 ( 7.465 -7.465 10.709) 15.038 13.984 ( 2.287 -2.287 -13.201) 13.591 14.446 ( 0.552 -0.552 14.221) 14.243 14.594 ( 6.659 -6.659 4.492) 10.434 15.688 ( -5.359 5.359 -1.228) 7.678 16.757 ( -1.669 1.669 -2.952) 3.779 16.761 ( -2.892 2.892 0.862) 4.180 16.871 ( -0.589 0.589 -4.405) 4.483 16.913 ( 0.682 -0.682 -6.285) 6.358 18.044 ( -0.871 0.871 6.794) 6.905 18.624 ( -1.402 1.402 -2.883) 3.499 20.446 ( -0.535 0.535 -1.523) 1.701 20.625 ( -0.411 0.411 -3.300) 3.351 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 10.630 -10.630 -0.731) 15.051 2.570 ( 6.994 -6.994 21.766) 23.908 2.845 ( -2.688 2.688 3.486) 5.158 2.963 ( 2.058 -2.058 4.095) 5.024 3.667 ( 0.692 -0.692 -2.054) 2.276 3.936 ( -0.322 0.322 -5.322) 5.342 3.982 ( 2.862 -2.862 2.775) 4.908 4.357 ( 3.807 -3.807 9.112) 10.584 4.724 ( 0.343 -0.343 6.363) 6.381 5.048 ( 4.168 -4.168 -15.142) 16.249 5.185 ( -1.747 1.747 7.752) 8.136 6.067 ( 9.482 -9.482 -17.159) 21.777 6.497 ( 12.167 -12.167 -3.773) 17.615 6.546 ( 0.884 -0.884 14.710) 14.763 7.239 ( -13.623 13.623 9.984) 21.699 7.855 ( -7.892 7.892 -11.334) 15.906 8.197 ( -0.312 0.312 2.374) 2.415 8.403 ( -0.745 0.745 4.344) 4.470 8.580 ( 8.316 -8.316 9.096) 14.867 8.984 ( 6.279 -6.279 2.928) 9.350 9.562 ( -12.794 12.794 -4.200) 18.575 9.603 ( -7.701 7.701 -9.657) 14.556 9.667 ( 2.591 -2.591 -9.082) 9.793 9.795 ( -2.392 2.392 -3.375) 4.778 11.141 ( 1.505 -1.505 1.583) 2.652 11.212 ( 2.327 -2.327 3.242) 4.620 12.310 ( 6.938 -6.938 12.295) 15.731 12.363 ( 14.032 -14.032 9.570) 22.031 13.803 ( 7.184 -7.184 8.373) 13.165 13.825 ( 0.310 -0.310 -8.793) 8.804 13.868 ( -8.941 8.941 -4.245) 13.338 14.487 ( 7.699 -7.699 5.862) 12.366 14.563 ( 1.101 -1.101 9.511) 9.638 15.721 ( -0.723 0.723 -5.010) 5.113 16.718 ( -0.526 0.526 -5.085) 5.139 16.830 ( 1.323 -1.323 -3.589) 4.048 16.859 ( -4.231 4.231 1.137) 6.090 16.914 ( -3.443 3.443 0.719) 4.922 18.058 ( 3.585 -3.585 0.923) 5.153 18.644 ( -1.945 1.945 -0.201) 2.758 20.441 ( -0.671 0.671 -1.769) 2.008 20.623 ( -1.784 1.784 -1.368) 2.870 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 12.569 -12.569 -2.687) 17.977 2.495 ( 15.636 -15.636 12.073) 25.194 2.979 ( -5.171 5.171 2.922) 7.876 3.062 ( -3.569 3.569 6.205) 7.998 3.610 ( 1.410 -1.410 -2.272) 3.023 3.817 ( 4.014 -4.014 -8.031) 9.835 3.958 ( 1.353 -1.353 1.512) 2.439 4.371 ( 4.710 -4.710 9.914) 11.943 4.724 ( 7.016 -7.016 8.838) 13.287 4.748 ( 5.695 -5.695 -15.350) 17.335 5.154 ( 11.163 -11.163 -4.426) 16.396 5.688 ( 1.675 -1.675 -10.693) 10.952 6.032 ( 20.612 -20.612 -3.623) 29.373 6.560 ( 6.745 -6.745 5.271) 10.899 7.773 ( -18.835 18.835 6.891) 27.513 7.987 ( -8.601 8.601 -2.463) 12.411 8.312 ( -6.204 6.204 3.476) 9.437 8.462 ( 8.433 -8.433 3.932) 12.558 8.478 ( -2.145 2.145 3.088) 4.329 8.758 ( 11.369 -11.369 -2.776) 16.316 9.520 ( 0.939 -0.939 -5.947) 6.094 9.763 ( -11.250 11.250 -3.434) 16.276 9.831 ( -9.938 9.938 0.495) 14.063 9.861 ( -6.002 6.002 -1.262) 8.582 11.102 ( 2.674 -2.674 0.353) 3.798 11.168 ( 3.650 -3.650 1.575) 5.397 12.029 ( 19.062 -19.062 1.427) 26.996 12.156 ( 13.167 -13.167 3.466) 18.941 13.677 ( 7.861 -7.861 2.669) 11.433 13.740 ( 1.557 -1.557 -3.634) 4.249 14.101 ( -11.095 11.095 -0.319) 15.694 14.371 ( 7.883 -7.883 5.086) 12.253 14.628 ( -0.147 0.147 4.208) 4.213 15.620 ( 3.674 -3.674 -5.358) 7.463 16.693 ( -0.907 0.907 -2.100) 2.461 16.765 ( 1.563 -1.563 -1.674) 2.773 16.979 ( -4.732 4.732 1.107) 6.782 17.011 ( -3.895 3.895 0.744) 5.559 17.928 ( 6.566 -6.566 -1.408) 9.392 18.687 ( -1.205 1.205 0.325) 1.734 20.445 ( -1.250 1.250 -1.042) 2.052 20.666 ( -2.299 2.299 -0.169) 3.256 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 13.547 -13.547 -0.000) 19.158 2.157 ( 19.562 -19.562 -0.000) 27.665 3.140 ( -7.088 7.088 0.000) 10.025 3.143 ( 2.570 -2.570 -0.000) 3.634 3.563 ( 9.393 -9.393 -0.000) 13.284 3.623 ( -2.002 2.002 0.000) 2.832 3.950 ( 0.264 -0.264 -0.000) 0.374 4.332 ( 5.463 -5.463 -0.000) 7.726 4.497 ( 5.670 -5.670 -0.000) 8.018 4.611 ( 8.952 -8.952 -0.000) 12.660 4.713 ( 16.075 -16.075 -0.000) 22.733 5.480 ( 23.556 -23.556 -0.000) 33.313 5.732 ( -4.912 4.912 0.000) 6.946 6.409 ( 8.171 -8.171 -0.000) 11.555 8.118 ( -2.814 2.814 0.000) 3.979 8.164 ( -5.454 5.454 0.000) 7.713 8.324 ( -1.900 1.900 0.000) 2.687 8.457 ( 11.834 -11.834 -0.000) 16.736 8.542 ( -10.250 10.250 0.000) 14.495 8.575 ( -4.221 4.221 0.000) 5.970 9.494 ( -1.718 1.718 0.000) 2.430 9.927 ( -2.680 2.680 0.000) 3.790 10.027 ( -12.628 12.628 0.000) 17.858 10.093 ( -9.232 9.232 0.000) 13.056 11.038 ( 2.741 -2.741 -0.000) 3.877 11.091 ( 3.478 -3.478 -0.000) 4.919 11.574 ( 19.591 -19.591 -0.000) 27.706 11.829 ( 15.952 -15.952 -0.000) 22.560 13.528 ( 5.778 -5.778 -0.000) 8.171 13.655 ( 3.869 -3.869 -0.000) 5.472 14.144 ( 9.714 -9.714 -0.000) 13.738 14.400 ( -9.331 9.331 0.000) 13.195 14.676 ( -1.906 1.906 0.000) 2.696 15.462 ( 6.538 -6.538 -0.000) 9.247 16.703 ( -0.769 0.769 0.000) 1.087 16.724 ( 1.103 -1.103 -0.000) 1.559 17.092 ( -4.277 4.277 0.000) 6.049 17.103 ( -3.610 3.610 0.000) 5.105 17.753 ( 7.432 -7.432 -0.000) 10.511 18.700 ( 0.092 -0.092 -0.000) 0.130 20.475 ( -1.761 1.761 0.000) 2.491 20.715 ( -1.915 1.915 0.000) 2.709 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -0.000 0.000 21.509) 21.509 2.111 ( -0.000 0.000 21.509) 21.509 3.095 ( 0.000 -0.000 -10.155) 10.155 3.095 ( 0.000 -0.000 -10.155) 10.155 3.495 ( -0.000 0.000 30.475) 30.475 3.616 ( -0.000 0.000 3.571) 3.571 4.289 ( -0.000 0.000 0.628) 0.628 4.289 ( -0.000 0.000 0.628) 0.628 4.385 ( -0.000 0.000 11.081) 11.081 4.716 ( -0.000 0.000 21.281) 21.281 5.290 ( -0.000 0.000 30.491) 30.491 5.290 ( -0.000 0.000 30.491) 30.491 5.514 ( 0.000 -0.000 -9.750) 9.750 6.338 ( -0.000 0.000 0.995) 0.995 8.063 ( -0.000 0.000 6.736) 6.736 8.173 ( 0.000 -0.000 -21.098) 21.098 8.173 ( 0.000 -0.000 -21.098) 21.098 8.670 ( 0.000 -0.000 -8.125) 8.125 8.700 ( -0.000 0.000 17.817) 17.817 8.700 ( -0.000 0.000 17.817) 17.817 8.950 ( 0.000 -0.000 -13.240) 13.240 9.782 ( 0.000 -0.000 -25.546) 25.546 10.177 ( 0.000 -0.000 -7.777) 7.777 10.177 ( 0.000 -0.000 -7.777) 7.777 11.078 ( -0.000 0.000 4.270) 4.270 11.078 ( -0.000 0.000 4.270) 4.270 11.573 ( -0.000 0.000 33.100) 33.100 12.183 ( -0.000 0.000 28.494) 28.494 13.744 ( 0.000 -0.000 -1.617) 1.617 14.226 ( -0.000 0.000 21.053) 21.053 14.226 ( -0.000 0.000 21.053) 21.053 14.317 ( 0.000 -0.000 -15.155) 15.155 14.797 ( -0.000 0.000 4.344) 4.344 15.188 ( -0.000 0.000 3.615) 3.615 16.676 ( 0.000 -0.000 -0.768) 0.768 16.676 ( 0.000 -0.000 -0.768) 0.768 16.997 ( 0.000 -0.000 -9.628) 9.628 16.997 ( 0.000 -0.000 -9.628) 9.628 17.827 ( -0.000 0.000 12.229) 12.229 18.546 ( 0.000 -0.000 -2.865) 2.865 20.467 ( 0.000 -0.000 -2.190) 2.190 20.676 ( 0.000 -0.000 -4.145) 4.145 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 1.077 -1.077 16.671) 16.741 2.372 ( -2.252 2.252 19.284) 19.545 2.956 ( 2.512 -2.512 -8.104) 8.848 3.017 ( -2.489 2.489 -7.129) 7.950 3.668 ( 0.616 -0.616 6.631) 6.688 3.778 ( -0.716 0.716 13.298) 13.336 4.248 ( 3.531 -3.531 0.692) 5.041 4.339 ( -3.871 3.871 -1.078) 5.580 4.483 ( 2.749 -2.749 11.738) 12.365 5.003 ( -0.359 0.359 27.259) 27.263 5.349 ( 2.420 -2.420 -6.606) 7.440 5.712 ( -5.393 5.393 30.784) 31.715 5.790 ( -9.750 9.750 26.099) 29.518 6.341 ( -1.470 1.470 -3.613) 4.169 7.831 ( 5.743 -5.743 -25.487) 26.750 7.895 ( 0.350 -0.350 -24.821) 24.826 8.191 ( -3.585 3.585 7.176) 8.786 8.547 ( 4.191 -4.191 -2.910) 6.603 8.791 ( -0.052 0.052 -1.937) 1.939 8.884 ( 2.644 -2.644 16.977) 17.384 8.992 ( -5.590 5.590 8.319) 11.476 9.491 ( -0.695 0.695 -24.425) 24.444 10.042 ( 2.839 -2.839 -9.707) 10.504 10.043 ( 2.756 -2.756 -9.089) 9.890 11.129 ( -0.192 0.192 4.020) 4.029 11.146 ( -1.442 1.442 4.203) 4.672 12.000 ( -3.302 3.302 31.887) 32.227 12.513 ( -0.189 0.189 27.117) 27.118 13.673 ( 0.391 -0.391 -8.895) 8.912 14.103 ( 1.999 -1.999 -16.992) 17.226 14.339 ( 9.479 -9.479 19.408) 23.588 14.467 ( 0.215 -0.215 19.634) 19.636 14.833 ( 3.056 -3.056 7.230) 8.423 15.333 ( -8.053 8.053 1.806) 11.531 16.675 ( -0.859 0.859 -0.769) 1.437 16.678 ( -1.077 1.077 -1.191) 1.934 16.877 ( 0.260 -0.260 -9.776) 9.783 16.892 ( -0.911 0.911 -9.752) 9.837 17.982 ( -1.103 1.103 11.652) 11.756 18.531 ( -1.815 1.815 -3.877) 4.650 20.443 ( 0.200 -0.200 -1.325) 1.354 20.622 ( 0.098 -0.098 -4.717) 4.719 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 5.145 -5.145 8.603) 11.267 2.639 ( -1.868 1.868 17.427) 17.626 2.826 ( 1.737 -1.737 -3.221) 4.051 3.032 ( -3.077 3.077 -3.083) 5.333 3.727 ( 1.553 -1.553 5.964) 6.356 3.868 ( -0.607 0.607 2.887) 3.012 4.161 ( 4.363 -4.363 0.764) 6.217 4.418 ( -6.011 6.011 -4.504) 9.621 4.544 ( 4.002 -4.002 12.715) 13.918 5.190 ( 2.242 -2.242 -11.821) 12.239 5.309 ( 2.453 -2.453 27.268) 27.488 6.221 ( -7.971 7.971 20.709) 23.578 6.308 ( -2.308 2.308 -4.192) 5.313 6.333 ( -9.019 9.019 27.235) 30.074 7.360 ( 8.418 -8.418 -24.483) 27.224 7.613 ( -1.982 1.982 -25.361) 25.515 8.350 ( -2.413 2.413 5.864) 6.785 8.421 ( 6.652 -6.652 2.829) 9.824 8.841 ( -8.353 8.353 -3.646) 12.362 8.943 ( 6.578 -6.578 11.026) 14.426 9.220 ( -2.987 2.987 11.249) 12.016 9.300 ( -4.407 4.407 -16.577) 17.710 9.835 ( 3.808 -3.808 -11.367) 12.578 9.850 ( 3.982 -3.982 -10.121) 11.583 11.173 ( 0.049 -0.049 2.870) 2.871 11.228 ( -1.457 1.457 3.392) 3.969 12.416 ( -1.654 1.654 27.359) 27.459 12.780 ( 3.597 -3.597 23.101) 23.654 13.553 ( -2.367 2.367 -13.641) 14.046 13.852 ( 1.591 -1.591 -17.292) 17.438 14.287 ( 11.585 -11.585 14.570) 21.925 14.648 ( 1.834 -1.834 14.771) 14.997 14.811 ( 6.114 -6.114 7.278) 11.302 15.521 ( -7.279 7.279 -1.878) 10.464 16.677 ( -1.176 1.176 -4.934) 5.207 16.707 ( -2.349 2.349 -0.032) 3.322 16.797 ( -1.350 1.350 -3.862) 4.308 16.822 ( -1.500 1.500 -7.065) 7.377 18.126 ( -0.240 0.240 9.089) 9.095 18.532 ( -2.584 2.584 -4.410) 5.727 20.431 ( 0.134 -0.134 -0.307) 0.361 20.571 ( -0.430 0.430 -4.219) 4.262 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 10.393 -10.393 0.823) 14.722 2.825 ( -1.594 1.594 1.464) 2.688 2.852 ( -1.265 1.265 13.008) 13.130 3.039 ( 1.828 -1.828 -0.093) 2.587 3.698 ( 3.264 -3.264 -0.310) 4.627 3.904 ( 0.090 -0.090 0.603) 0.616 4.075 ( 3.626 -3.626 0.541) 5.157 4.550 ( -10.062 10.062 -3.961) 14.770 4.595 ( 4.728 -4.728 13.281) 14.869 4.968 ( 3.710 -3.710 -14.221) 15.158 5.501 ( 6.858 -6.858 24.780) 26.610 6.046 ( 6.783 -6.783 -20.020) 22.200 6.665 ( 0.564 -0.564 9.613) 9.646 6.745 ( -0.363 0.363 18.980) 18.987 7.038 ( -5.721 5.721 -7.350) 10.931 7.474 ( -10.188 10.188 -17.642) 22.778 8.302 ( 6.340 -6.340 3.306) 9.557 8.426 ( -0.603 0.603 2.525) 2.665 8.870 ( 7.275 -7.275 5.528) 11.679 9.069 ( -9.467 9.467 1.405) 13.462 9.308 ( -7.235 7.235 -6.476) 12.109 9.326 ( 1.689 -1.689 3.329) 4.097 9.647 ( 3.809 -3.809 -7.896) 9.559 9.682 ( -2.339 2.339 -6.806) 7.568 11.187 ( 0.874 -0.874 1.299) 1.793 11.275 ( 0.299 -0.299 1.881) 1.928 12.621 ( 6.335 -6.335 14.055) 16.668 12.803 ( 12.772 -12.772 11.186) 21.246 13.549 ( -10.013 10.013 -8.398) 16.463 13.696 ( -2.400 2.400 -9.221) 9.826 14.141 ( 11.738 -11.738 6.865) 17.963 14.715 ( 3.179 -3.179 7.031) 8.345 14.725 ( 7.307 -7.307 5.031) 11.493 15.618 ( -3.901 3.901 -3.407) 6.484 16.641 ( -1.200 1.200 -4.078) 4.417 16.773 ( -2.750 2.750 -0.727) 3.957 16.800 ( -1.720 1.720 -1.855) 3.059 16.839 ( -3.236 3.236 -0.076) 4.577 18.164 ( 3.343 -3.343 2.957) 5.576 18.570 ( -3.692 3.692 -1.401) 5.406 20.422 ( 0.269 -0.269 -0.527) 0.651 20.561 ( -1.878 1.878 -1.733) 3.172 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 12.370 -12.370 -0.000) 17.494 2.879 ( 10.539 -10.539 -0.000) 14.904 2.896 ( -3.438 3.438 0.000) 4.862 3.015 ( -3.703 3.703 0.000) 5.237 3.621 ( 2.115 -2.115 -0.000) 2.992 3.866 ( 2.847 -2.847 -0.000) 4.026 4.008 ( 2.409 -2.409 -0.000) 3.407 4.590 ( 5.472 -5.472 -0.000) 7.739 4.745 ( 4.763 -4.763 -0.000) 6.735 4.749 ( -6.951 6.951 0.000) 9.831 5.519 ( 14.687 -14.687 -0.000) 20.770 5.634 ( 4.666 -4.666 -0.000) 6.599 6.444 ( 15.383 -15.383 -0.000) 21.755 6.751 ( 6.274 -6.274 -0.000) 8.873 7.385 ( -18.099 18.099 0.000) 25.596 7.693 ( -13.979 13.979 0.000) 19.770 8.242 ( -0.252 0.252 0.000) 0.356 8.459 ( -1.091 1.091 0.000) 1.543 8.712 ( 9.529 -9.529 -0.000) 13.476 9.018 ( 11.076 -11.076 -0.000) 15.663 9.480 ( -10.534 10.534 0.000) 14.897 9.510 ( -14.472 14.472 0.000) 20.466 9.524 ( 2.578 -2.578 -0.000) 3.646 9.753 ( -4.759 4.759 0.000) 6.730 11.161 ( 1.991 -1.991 -0.000) 2.816 11.252 ( 2.522 -2.522 -0.000) 3.566 12.472 ( 11.548 -11.548 -0.000) 16.331 12.485 ( 18.303 -18.303 -0.000) 25.885 13.712 ( -1.930 1.930 0.000) 2.729 13.796 ( -13.475 13.475 0.000) 19.057 13.915 ( 10.689 -10.689 -0.000) 15.116 14.587 ( 7.491 -7.491 -0.000) 10.593 14.683 ( 2.449 -2.449 -0.000) 3.463 15.637 ( 0.226 -0.226 -0.000) 0.320 16.650 ( -1.425 1.425 0.000) 2.015 16.779 ( 0.414 -0.414 -0.000) 0.585 16.879 ( -4.292 4.292 0.000) 6.070 16.923 ( -3.883 3.883 0.000) 5.491 18.066 ( 5.694 -5.694 -0.000) 8.052 18.644 ( -2.776 2.776 0.000) 3.926 20.417 ( -0.451 0.451 0.000) 0.638 20.607 ( -2.524 2.524 0.000) 3.570 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( -0.000 0.000 12.983) 12.983 2.512 ( -0.000 0.000 12.983) 12.983 2.898 ( 0.000 -0.000 -6.792) 6.792 2.898 ( 0.000 -0.000 -6.792) 6.792 3.765 ( -0.000 0.000 8.220) 8.220 3.921 ( -0.000 0.000 7.613) 7.613 4.285 ( 0.000 -0.000 -0.603) 0.603 4.285 ( 0.000 -0.000 -0.603) 0.603 4.665 ( -0.000 0.000 12.863) 12.863 5.261 ( 0.000 -0.000 -11.961) 11.961 5.317 ( -0.000 0.000 28.116) 28.116 6.025 ( -0.000 0.000 32.193) 32.193 6.025 ( -0.000 0.000 32.193) 32.193 6.246 ( 0.000 -0.000 -9.244) 9.244 7.587 ( 0.000 -0.000 -28.094) 28.094 7.587 ( 0.000 -0.000 -28.094) 28.094 8.235 ( -0.000 0.000 8.117) 8.117 8.573 ( -0.000 0.000 0.893) 0.893 8.672 ( 0.000 -0.000 -10.941) 10.941 9.126 ( -0.000 0.000 17.638) 17.638 9.126 ( -0.000 0.000 17.638) 17.638 9.198 ( 0.000 -0.000 -23.664) 23.664 9.956 ( 0.000 -0.000 -11.009) 11.009 9.956 ( 0.000 -0.000 -11.009) 11.009 11.170 ( -0.000 0.000 3.165) 3.165 11.170 ( -0.000 0.000 3.165) 3.165 12.339 ( -0.000 0.000 32.171) 32.171 12.825 ( -0.000 0.000 26.703) 26.703 13.529 ( 0.000 -0.000 -16.365) 16.365 13.913 ( 0.000 -0.000 -19.681) 19.681 14.694 ( -0.000 0.000 17.523) 17.523 14.694 ( -0.000 0.000 17.523) 17.523 14.970 ( -0.000 0.000 9.132) 9.132 15.230 ( 0.000 -0.000 -0.417) 0.417 16.642 ( 0.000 -0.000 -3.304) 3.304 16.642 ( 0.000 -0.000 -3.304) 3.304 16.772 ( 0.000 -0.000 -7.444) 7.444 16.772 ( 0.000 -0.000 -7.444) 7.444 18.102 ( -0.000 0.000 11.027) 11.027 18.462 ( 0.000 -0.000 -4.596) 4.596 20.436 ( 0.000 -0.000 -0.147) 0.147 20.567 ( 0.000 -0.000 -4.890) 4.890 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 3.188 -3.188 6.953) 8.287 2.708 ( -4.791 4.791 9.884) 11.984 2.816 ( 0.811 -0.811 -3.849) 4.016 2.872 ( -4.099 4.099 -5.640) 8.088 3.845 ( 1.458 -1.458 6.901) 7.202 3.934 ( 2.001 -2.001 1.323) 3.123 4.246 ( 2.697 -2.697 -0.335) 3.829 4.292 ( -1.373 1.373 -2.215) 2.945 4.782 ( 2.752 -2.752 13.540) 14.089 5.095 ( 1.809 -1.809 -12.844) 13.097 5.645 ( -0.569 0.569 25.845) 25.857 6.129 ( -1.475 1.475 -15.040) 15.184 6.406 ( -2.230 2.230 27.248) 27.430 6.477 ( -7.033 7.033 29.465) 31.098 7.210 ( 4.179 -4.179 -25.951) 26.615 7.265 ( -0.548 0.548 -27.885) 27.896 8.370 ( -2.378 2.378 7.843) 8.533 8.594 ( 2.883 -2.883 7.713) 8.725 8.598 ( -4.732 4.732 -8.894) 11.130 8.947 ( -0.641 0.641 -18.633) 18.655 9.278 ( 2.733 -2.733 12.405) 12.993 9.336 ( -1.811 1.811 14.139) 14.369 9.786 ( 3.466 -3.466 -11.220) 12.244 9.803 ( 2.152 -2.152 -9.935) 10.390 11.199 ( -0.062 0.062 1.678) 1.680 11.218 ( -1.570 1.570 1.740) 2.821 12.714 ( -0.917 0.917 28.740) 28.769 13.114 ( 1.449 -1.449 24.405) 24.491 13.313 ( -0.928 0.928 -21.113) 21.154 13.659 ( 0.892 -0.892 -21.006) 21.044 14.697 ( 10.899 -10.899 8.921) 17.809 14.841 ( 1.650 -1.650 10.057) 10.325 15.031 ( 4.421 -4.421 8.154) 10.275 15.319 ( -7.509 7.509 -2.770) 10.974 16.596 ( -0.600 0.600 -4.891) 4.964 16.627 ( -2.954 2.954 -3.484) 5.440 16.728 ( -0.789 0.789 -2.516) 2.752 16.733 ( -1.176 1.176 -1.685) 2.367 18.229 ( -0.309 0.309 9.188) 9.198 18.419 ( -1.704 1.704 -5.942) 6.412 20.442 ( 0.209 -0.209 1.393) 1.424 20.514 ( -0.171 0.171 -4.154) 4.161 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 8.144 -8.144 -0.000) 11.517 2.804 ( -0.861 0.861 0.000) 1.218 2.861 ( -2.778 2.778 0.000) 3.929 2.984 ( -6.580 6.580 0.000) 9.305 3.798 ( 4.740 -4.740 -0.000) 6.703 3.928 ( 0.409 -0.409 -0.000) 0.578 4.165 ( 3.852 -3.852 -0.000) 5.448 4.334 ( -5.146 5.146 0.000) 7.278 4.829 ( 4.726 -4.726 -0.000) 6.684 4.915 ( 2.414 -2.414 -0.000) 3.414 5.891 ( 1.987 -1.987 -0.000) 2.810 5.927 ( 3.276 -3.276 -0.000) 4.633 6.719 ( -8.328 8.328 0.000) 11.777 6.893 ( 6.089 -6.089 -0.000) 8.612 6.972 ( 3.196 -3.196 -0.000) 4.519 6.999 ( -14.083 14.083 0.000) 19.916 8.436 ( -0.067 0.067 0.000) 0.095 8.515 ( 8.542 -8.542 -0.000) 12.080 8.762 ( -12.736 12.736 0.000) 18.012 8.899 ( -4.340 4.340 0.000) 6.138 9.266 ( 3.943 -3.943 -0.000) 5.576 9.523 ( -4.494 4.494 0.000) 6.355 9.551 ( 8.092 -8.092 -0.000) 11.444 9.674 ( 3.139 -3.139 -0.000) 4.440 11.208 ( 0.227 -0.227 -0.000) 0.321 11.269 ( -1.545 1.545 0.000) 2.185 12.883 ( 6.075 -6.075 -0.000) 8.591 13.166 ( 10.371 -10.371 -0.000) 14.667 13.244 ( -9.089 9.089 0.000) 12.853 13.533 ( -4.501 4.501 0.000) 6.366 14.471 ( 12.516 -12.516 -0.000) 17.701 14.840 ( 3.300 -3.300 -0.000) 4.667 14.932 ( 7.496 -7.496 -0.000) 10.601 15.472 ( -6.725 6.725 0.000) 9.511 16.586 ( -1.168 1.168 0.000) 1.652 16.696 ( -3.873 3.873 0.000) 5.477 16.741 ( -1.605 1.605 0.000) 2.270 16.770 ( -2.497 2.497 0.000) 3.531 18.261 ( 2.686 -2.686 -0.000) 3.798 18.455 ( -4.674 4.674 0.000) 6.611 20.438 ( 1.031 -1.031 -0.000) 1.459 20.507 ( -1.570 1.570 0.000) 2.221 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 0.000 -0.000 -0.000) 0.000 2.696 ( 0.000 -0.000 -0.000) 0.000 2.788 ( -0.000 0.000 0.000) 0.000 2.788 ( -0.000 0.000 0.000) 0.000 3.934 ( 0.000 -0.000 -4.855) 4.855 3.934 ( -0.000 0.000 4.855) 4.855 4.276 ( -0.000 0.000 0.000) 0.000 4.276 ( -0.000 0.000 0.000) 0.000 4.969 ( 0.000 -0.000 -13.111) 13.111 4.969 ( -0.000 0.000 13.111) 13.111 5.900 ( 0.000 -0.000 -20.659) 20.659 5.900 ( -0.000 0.000 20.659) 20.659 6.613 ( 0.000 -0.000 -0.000) 0.000 6.613 ( 0.000 -0.000 -0.000) 0.000 7.046 ( -0.000 0.000 0.000) 0.000 7.046 ( -0.000 0.000 0.000) 0.000 8.438 ( 0.000 -0.000 -9.370) 9.370 8.438 ( -0.000 0.000 9.370) 9.370 8.746 ( 0.000 -0.000 -14.168) 14.168 8.746 ( -0.000 0.000 14.168) 14.168 9.406 ( 0.000 -0.000 -0.000) 0.000 9.406 ( 0.000 -0.000 -0.000) 0.000 9.755 ( -0.000 0.000 0.000) 0.000 9.755 ( -0.000 0.000 0.000) 0.000 11.208 ( -0.000 0.000 0.000) 0.000 11.208 ( -0.000 0.000 0.000) 0.000 13.025 ( 0.000 -0.000 -26.383) 26.383 13.025 ( -0.000 0.000 26.383) 26.383 13.410 ( 0.000 -0.000 -23.636) 23.636 13.410 ( -0.000 0.000 23.636) 23.636 14.924 ( -0.000 0.000 0.000) 0.000 14.924 ( -0.000 0.000 0.000) 0.000 15.156 ( 0.000 -0.000 -6.008) 6.008 15.156 ( -0.000 0.000 6.008) 6.008 16.556 ( -0.000 0.000 0.000) 0.000 16.556 ( -0.000 0.000 0.000) 0.000 16.709 ( -0.000 0.000 0.000) 0.000 16.709 ( -0.000 0.000 0.000) 0.000 18.321 ( 0.000 -0.000 -7.743) 7.743 18.321 ( -0.000 0.000 7.743) 7.743 20.470 ( 0.000 -0.000 -3.062) 3.062 20.470 ( -0.000 0.000 3.062) 3.062 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.000 -7.875 30.323) 31.328 1.727 ( -0.000 15.673 25.108) 29.598 2.854 ( -0.000 18.899 30.967) 36.279 3.300 ( 0.000 -5.491 -9.733) 11.175 3.422 ( 0.000 4.101 -6.953) 8.072 3.640 ( 0.000 0.809 -4.935) 5.001 4.032 ( 0.000 -6.743 6.239) 9.186 4.255 ( -0.000 0.663 6.645) 6.678 4.286 ( -0.000 5.011 1.618) 5.266 4.420 ( -0.000 8.854 10.701) 13.889 4.614 ( -0.000 -2.098 22.400) 22.498 4.962 ( -0.000 20.489 23.531) 31.202 5.765 ( 0.000 2.414 -6.484) 6.919 6.253 ( -0.000 3.828 8.745) 9.546 8.026 ( -0.000 7.876 4.990) 9.323 8.186 ( -0.000 -3.152 8.800) 9.347 8.273 ( -0.000 3.867 13.564) 14.104 8.547 ( 0.000 -8.013 -11.846) 14.301 8.619 ( 0.000 -1.535 -10.209) 10.323 8.793 ( 0.000 -8.334 -8.739) 12.075 9.393 ( 0.000 7.129 -14.860) 16.481 10.121 ( 0.000 -11.672 3.723) 12.251 10.252 ( 0.000 -6.594 -17.009) 18.243 10.259 ( 0.000 -5.155 -7.310) 8.944 10.999 ( -0.000 0.892 3.434) 3.548 11.025 ( -0.000 2.199 2.578) 3.389 11.124 ( -0.000 17.959 18.806) 26.003 11.585 ( -0.000 6.021 26.456) 27.132 13.577 ( -0.000 -9.598 14.671) 17.532 13.606 ( -0.000 -0.269 8.066) 8.070 13.915 ( -0.000 9.140 14.347) 17.011 14.566 ( 0.000 -4.330 -10.346) 11.216 14.738 ( 0.000 -2.971 -1.837) 3.493 15.263 ( -0.000 10.394 5.255) 11.647 16.702 ( -0.000 0.675 -0.236) 0.715 16.706 ( 0.000 0.508 -0.990) 1.113 17.158 ( 0.000 -1.630 -5.288) 5.534 17.159 ( 0.000 -1.462 -5.071) 5.278 17.612 ( -0.000 4.469 9.645) 10.630 18.655 ( -0.000 3.322 -1.848) 3.801 20.510 ( 0.000 -1.100 -2.211) 2.470 20.743 ( 0.000 -0.643 -2.166) 2.259 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -4.544 -4.671 26.449) 27.239 2.113 ( 10.247 15.739 20.710) 27.957 3.094 ( 4.818 -3.242 -7.910) 9.812 3.136 ( 0.495 -2.739 -3.350) 4.355 3.518 ( 1.100 6.949 10.673) 12.783 3.714 ( -11.970 4.809 0.063) 12.900 4.014 ( 3.084 -5.460 6.623) 9.121 4.276 ( 4.870 1.757 3.136) 6.053 4.443 ( -4.017 8.498 3.257) 9.948 4.654 ( 3.397 10.183 14.917) 18.378 4.977 ( -16.134 0.533 21.644) 27.001 5.471 ( 2.911 20.483 22.890) 30.854 5.763 ( -9.356 2.019 -2.573) 9.911 6.390 ( 2.398 6.257 6.225) 9.146 8.116 ( 4.757 -9.348 -13.335) 16.966 8.145 ( 1.035 -1.294 0.226) 1.673 8.270 ( -2.254 0.488 -3.528) 4.215 8.437 ( 6.296 -3.205 -6.450) 9.566 8.576 ( -2.507 3.588 13.683) 14.366 8.611 ( 2.484 -6.450 -1.934) 7.177 9.368 ( -5.409 9.479 -11.544) 15.886 9.961 ( -0.666 -5.993 -17.906) 18.894 10.019 ( 2.177 -8.905 1.366) 9.268 10.090 ( 0.623 -8.549 -8.098) 11.792 11.054 ( 0.000 1.440 3.873) 4.132 11.091 ( 0.538 2.764 4.096) 4.970 11.589 ( -2.826 17.110 20.747) 27.041 11.952 ( 0.459 5.598 24.452) 25.089 13.628 ( 3.240 -2.746 11.737) 12.482 13.724 ( -4.406 -2.622 7.333) 8.948 14.132 ( 6.070 7.073 12.511) 15.601 14.370 ( 0.406 -5.969 -10.978) 12.503 14.671 ( 3.230 -3.204 -0.255) 4.557 15.478 ( -6.547 8.543 4.473) 11.656 16.703 ( -1.198 0.107 -0.930) 1.520 16.725 ( -1.206 1.709 0.583) 2.171 17.057 ( 1.415 -2.023 -6.664) 7.107 17.075 ( 0.296 -1.846 -5.895) 6.185 17.794 ( -2.000 4.919 9.561) 10.937 18.672 ( -0.649 2.393 -2.428) 3.470 20.473 ( -0.398 -1.046 -2.013) 2.304 20.703 ( 0.111 -0.990 -2.944) 3.108 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -3.802 -2.774 21.766) 22.269 2.331 ( 15.705 11.421 14.705) 24.358 2.905 ( 6.563 -1.200 -4.897) 8.276 3.014 ( 4.799 -5.951 -0.897) 7.697 3.645 ( -2.902 1.769 1.828) 3.859 3.897 ( -7.287 2.334 0.140) 7.652 4.002 ( 3.700 -2.303 6.626) 7.931 4.274 ( 3.563 0.969 2.304) 4.352 4.606 ( 3.725 7.782 7.063) 11.150 4.916 ( -5.738 7.990 8.596) 13.063 5.259 ( -5.271 -3.459 0.836) 6.360 5.897 ( -17.778 7.932 16.225) 25.342 6.110 ( -6.382 16.858 20.181) 27.059 6.456 ( 7.828 5.351 2.142) 9.721 7.618 ( 12.792 -16.104 -22.063) 30.162 8.018 ( -4.923 -6.653 -11.200) 13.926 8.253 ( 5.395 -4.197 -3.296) 7.588 8.359 ( 4.460 7.142 4.162) 9.393 8.527 ( 4.126 -5.845 5.897) 9.272 8.834 ( -1.922 6.373 12.238) 13.931 9.461 ( -9.190 10.900 -8.297) 16.495 9.743 ( -4.922 -3.297 -15.092) 16.213 9.847 ( -0.425 -10.810 -9.559) 14.437 9.931 ( 0.955 -6.471 -1.375) 6.684 11.110 ( 0.751 1.262 3.358) 3.665 11.159 ( 1.538 1.870 4.436) 5.054 12.013 ( 1.297 13.000 18.431) 22.591 12.233 ( 5.385 2.111 20.348) 21.154 13.703 ( 3.954 0.682 9.926) 10.707 13.802 ( -3.724 -0.588 1.970) 4.254 14.081 ( 0.380 -7.139 -10.988) 13.109 14.347 ( 4.339 4.353 11.061) 12.654 14.585 ( 7.162 -2.946 1.836) 7.959 15.674 ( -6.809 4.722 1.238) 8.378 16.723 ( -3.665 0.062 -0.630) 3.719 16.782 ( -2.205 2.718 1.132) 3.679 16.936 ( 1.439 -2.034 -6.404) 6.872 16.977 ( 0.900 -2.105 -5.725) 6.166 17.972 ( -1.768 3.763 7.506) 8.581 18.661 ( -0.079 0.596 -2.879) 2.941 20.454 ( -1.308 -0.397 -1.474) 2.011 20.655 ( -0.319 -0.939 -3.083) 3.238 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 8.605 0.000 8.605) 12.169 2.364 ( 13.126 -0.000 13.126) 18.563 2.845 ( 3.349 -0.000 3.349) 4.736 2.924 ( 3.086 0.000 3.086) 4.364 3.682 ( -0.755 0.000 -0.755) 1.068 3.940 ( -0.679 0.000 -0.679) 0.961 4.017 ( 2.541 0.000 2.541) 3.594 4.272 ( 2.545 0.000 2.545) 3.599 4.675 ( 8.265 0.000 8.265) 11.688 5.140 ( -1.039 -0.000 -1.039) 1.470 5.158 ( -6.920 0.000 -6.920) 9.787 6.265 ( 1.802 0.000 1.802) 2.548 6.364 ( 4.599 -0.000 4.599) 6.505 6.529 ( 2.856 -0.000 2.856) 4.039 7.164 ( -0.084 0.000 -0.084) 0.118 7.931 ( -10.689 0.000 -10.689) 15.116 8.173 ( 1.217 0.000 1.217) 1.721 8.398 ( 4.728 0.000 4.728) 6.687 8.503 ( 7.435 -0.000 7.435) 10.515 8.974 ( 5.194 -0.000 5.194) 7.345 9.613 ( -8.196 -0.000 -8.196) 11.591 9.632 ( -8.223 0.000 -8.223) 11.628 9.671 ( -9.706 -0.000 -9.706) 13.727 9.872 ( -0.354 0.000 -0.354) 0.501 11.134 ( 2.029 -0.000 2.029) 2.870 11.188 ( 3.221 0.000 3.221) 4.555 12.213 ( 10.239 -0.000 10.239) 14.479 12.325 ( 13.798 0.000 13.798) 19.513 13.752 ( 9.611 0.000 9.611) 13.592 13.873 ( -6.729 -0.000 -6.729) 9.516 13.906 ( -5.473 0.000 -5.473) 7.739 14.465 ( 5.631 0.000 5.631) 7.964 14.488 ( 8.393 0.000 8.393) 11.869 15.751 ( -3.279 0.000 -3.279) 4.637 16.757 ( -3.391 0.000 -3.391) 4.796 16.835 ( -0.427 0.000 -0.427) 0.604 16.878 ( -1.905 -0.000 -1.905) 2.695 16.890 ( -2.162 -0.000 -2.162) 3.058 18.056 ( 2.507 0.000 2.507) 3.545 18.642 ( -1.359 0.000 -1.359) 1.922 20.453 ( -1.474 0.000 -1.474) 2.085 20.631 ( -1.822 0.000 -1.822) 2.576 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -0.000 -7.462 25.872) 26.927 2.247 ( -0.000 10.908 19.057) 21.958 3.059 ( 0.000 -0.686 -7.116) 7.149 3.093 ( 0.000 -1.157 -7.936) 8.019 3.607 ( -0.000 -0.314 2.711) 2.729 3.618 ( -0.000 7.366 16.925) 18.458 4.229 ( -0.000 -7.663 9.848) 12.479 4.294 ( -0.000 1.927 -0.860) 2.111 4.366 ( -0.000 1.278 3.447) 3.677 4.801 ( -0.000 10.807 22.435) 24.903 5.171 ( -0.000 -7.027 20.688) 21.849 5.566 ( -0.000 18.938 27.954) 33.765 5.625 ( -0.000 4.645 -1.297) 4.823 6.384 ( -0.000 4.612 1.738) 4.928 8.066 ( 0.000 -8.248 -19.794) 21.444 8.107 ( 0.000 -5.420 -18.951) 19.711 8.170 ( -0.000 8.003 4.555) 9.209 8.521 ( 0.000 -8.514 0.158) 8.515 8.680 ( -0.000 -3.436 3.955) 5.239 8.728 ( -0.000 2.591 18.446) 18.627 9.086 ( 0.000 9.531 -10.605) 14.259 9.761 ( 0.000 -2.048 -23.250) 23.340 10.086 ( 0.000 -7.644 -9.155) 11.926 10.111 ( 0.000 -5.470 -4.358) 6.994 11.090 ( -0.000 1.030 4.497) 4.613 11.107 ( -0.000 2.419 4.182) 4.832 11.699 ( -0.000 10.510 29.002) 30.848 12.211 ( -0.000 2.476 27.146) 27.259 13.721 ( 0.000 -1.322 -0.744) 1.517 13.993 ( -0.000 -13.625 20.106) 24.287 14.236 ( 0.000 -2.476 -3.455) 4.251 14.324 ( -0.000 2.912 6.253) 6.898 14.746 ( 0.000 -3.650 3.463) 5.032 15.368 ( -0.000 10.656 3.378) 11.179 16.681 ( 0.000 0.208 -1.179) 1.197 16.701 ( -0.000 1.921 0.078) 1.923 16.994 ( 0.000 -0.466 -8.648) 8.660 16.996 ( 0.000 -0.191 -8.929) 8.932 17.862 ( -0.000 2.839 11.484) 11.829 18.594 ( -0.000 3.434 -3.377) 4.816 20.458 ( 0.000 -0.730 -1.974) 2.104 20.671 ( 0.000 -0.466 -4.040) 4.067 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -0.585 -5.585 22.938) 23.615 2.512 ( 6.806 8.585 12.980) 16.986 2.923 ( 5.704 0.315 -5.788) 8.132 3.047 ( -2.866 -0.943 -3.499) 4.620 3.654 ( -0.560 -0.354 5.241) 5.282 3.817 ( -3.367 2.322 4.572) 6.134 4.189 ( 8.106 -2.283 4.957) 9.772 4.344 ( -2.171 -4.674 6.357) 8.183 4.457 ( -6.778 6.585 -1.951) 9.649 5.115 ( 8.718 2.774 18.501) 20.639 5.249 ( -1.940 -0.929 1.391) 2.562 5.858 ( -13.305 4.301 22.343) 26.358 6.115 ( -3.585 16.338 24.221) 29.435 6.443 ( 2.839 7.660 -2.092) 8.433 7.629 ( 7.967 -11.369 -23.719) 27.483 7.829 ( -4.667 -5.011 -22.468) 23.488 8.341 ( 2.447 6.479 5.118) 8.612 8.395 ( 3.378 -4.907 1.567) 6.160 8.706 ( -1.388 -6.359 8.114) 10.402 8.938 ( 4.780 5.364 13.271) 15.091 9.157 ( -6.992 9.087 -3.575) 12.010 9.503 ( -3.331 -0.230 -20.395) 20.666 9.850 ( -0.347 -11.749 -11.520) 16.458 9.981 ( 2.473 -4.249 -5.682) 7.513 11.149 ( 0.883 1.233 3.922) 4.205 11.190 ( -0.605 2.274 4.045) 4.679 12.150 ( -0.154 9.481 26.480) 28.126 12.526 ( 2.638 1.071 24.449) 24.614 13.668 ( -1.568 0.260 -7.642) 7.805 14.007 ( 0.345 -6.517 -15.112) 16.461 14.056 ( 4.140 -10.168 17.377) 20.554 14.509 ( 3.887 2.476 14.192) 14.921 14.736 ( 4.125 -3.834 6.609) 8.683 15.536 ( -5.773 7.213 0.011) 9.239 16.675 ( -2.257 -0.353 -1.795) 2.906 16.739 ( -0.954 2.957 0.601) 3.164 16.878 ( 1.131 0.145 -8.118) 8.197 16.907 ( -0.977 0.089 -7.775) 7.837 18.027 ( -0.433 2.602 10.214) 10.549 18.592 ( -0.959 2.594 -4.368) 5.170 20.435 ( -0.319 -0.481 -1.024) 1.175 20.616 ( -0.261 -0.471 -4.330) 4.363 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 12.809 -1.232 8.776) 15.576 2.607 ( 1.131 -2.657 12.222) 12.558 2.889 ( 3.344 5.901 2.411) 7.198 3.017 ( 1.135 -3.987 0.937) 4.250 3.695 ( 1.557 -0.786 2.503) 3.051 3.886 ( -2.809 0.232 -0.776) 2.923 4.131 ( 8.572 1.570 2.556) 9.082 4.379 ( -1.200 -7.001 8.602) 11.155 4.611 ( -8.525 8.890 -3.964) 12.939 5.036 ( -4.407 -8.406 -10.852) 14.417 5.350 ( 15.299 2.706 20.697) 25.879 6.297 ( 2.025 -0.083 -1.975) 2.830 6.415 ( -6.688 6.566 13.974) 16.826 6.576 ( -1.246 6.567 13.840) 15.370 7.172 ( 5.887 -5.996 -14.068) 16.386 7.626 ( -11.216 -0.354 -19.875) 22.824 8.271 ( 6.262 -4.118 4.122) 8.554 8.470 ( 5.711 6.762 4.734) 10.037 8.722 ( 2.363 -8.766 8.825) 12.661 9.094 ( 2.255 6.974 7.560) 10.529 9.303 ( -8.861 7.150 -5.026) 12.445 9.398 ( -7.304 2.866 -10.771) 13.326 9.588 ( -4.396 -12.984 -11.469) 17.873 9.850 ( 2.395 0.262 -5.717) 6.204 11.182 ( 1.891 0.526 2.494) 3.173 11.249 ( 0.708 0.360 2.978) 3.082 12.466 ( 6.573 2.108 19.005) 20.220 12.687 ( 11.766 -3.348 17.647) 21.472 13.632 ( -8.337 3.930 -10.167) 13.723 13.787 ( -3.393 -3.643 -12.417) 13.378 14.058 ( 10.750 -5.984 12.895) 17.822 14.589 ( 2.001 -2.370 5.890) 6.657 14.726 ( 10.644 -1.197 11.120) 15.440 15.640 ( -5.938 2.582 -4.061) 7.643 16.676 ( -3.112 -0.237 -3.798) 4.916 16.794 ( -0.817 3.494 -0.458) 3.618 16.819 ( -3.501 0.496 -3.343) 4.866 16.844 ( -0.443 -0.232 -3.584) 3.619 18.134 ( 2.797 0.319 5.975) 6.605 18.586 ( -2.637 1.455 -3.236) 4.421 20.428 ( -0.348 -0.051 -0.637) 0.728 20.580 ( -1.746 0.241 -3.067) 3.538 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 21.747 -0.158 -0.414) 21.751 2.718 ( 1.070 -7.960 12.287) 14.679 2.954 ( 4.628 1.052 3.646) 5.985 2.980 ( -3.325 1.146 0.966) 3.647 3.655 ( 3.486 -0.635 -1.689) 3.925 3.870 ( 0.609 -2.180 -2.382) 3.286 4.085 ( 8.820 4.035 1.232) 9.777 4.415 ( -1.496 -8.063 9.828) 12.800 4.653 ( -4.388 -7.442 -8.590) 12.183 4.947 ( -1.955 8.648 -6.376) 10.920 5.391 ( 15.015 -5.526 18.278) 24.292 5.930 ( 18.434 -3.444 -20.614) 27.868 6.473 ( 15.929 -13.442 -1.944) 20.933 6.640 ( -0.853 -7.648 8.911) 11.774 7.323 ( -18.183 14.450 6.724) 24.179 7.680 ( -18.257 7.599 -8.494) 21.523 8.249 ( 2.764 2.330 3.508) 5.037 8.516 ( 5.483 4.404 3.881) 8.032 8.638 ( 6.143 -9.533 3.251) 11.797 9.067 ( 13.381 -5.381 2.552) 14.647 9.404 ( -8.651 -10.094 -6.191) 14.665 9.459 ( -13.144 2.838 -6.172) 14.796 9.532 ( -13.350 14.438 -2.431) 19.813 9.846 ( -0.274 7.134 -1.171) 7.234 11.172 ( 3.160 -0.660 0.981) 3.374 11.244 ( 2.612 -2.132 1.348) 3.631 12.414 ( 16.207 -12.164 5.535) 21.006 12.582 ( 20.500 -4.648 6.802) 22.094 13.686 ( -8.123 -0.535 -4.924) 9.514 13.811 ( -12.003 9.738 -3.119) 15.768 13.961 ( 14.972 -2.479 5.145) 16.024 14.569 ( 5.822 -3.477 3.893) 7.819 14.700 ( 8.979 -0.488 6.174) 10.907 15.640 ( -2.341 -1.802 -4.533) 5.410 16.662 ( -1.887 0.716 -2.918) 3.548 16.789 ( 0.235 -1.027 -2.317) 2.545 16.861 ( -4.556 2.249 1.007) 5.179 16.891 ( -5.979 1.276 -0.061) 6.114 18.092 ( 7.437 -2.917 0.682) 8.017 18.621 ( -4.274 0.441 -0.421) 4.317 20.424 ( -0.384 0.383 -0.815) 0.979 20.598 ( -3.404 1.188 -0.830) 3.699 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 24.720 1.423 -0.000) 24.761 2.559 ( 13.612 -14.793 -0.000) 20.102 3.015 ( -3.049 5.093 0.000) 5.936 3.062 ( -6.579 0.294 0.000) 6.586 3.605 ( 1.608 0.084 -0.000) 1.611 3.767 ( 6.402 -5.379 -0.000) 8.361 4.050 ( 8.192 5.624 -0.000) 9.937 4.449 ( 3.311 -5.497 -0.000) 6.418 4.451 ( -4.508 -11.871 -0.000) 12.698 4.991 ( 12.820 8.899 -0.000) 15.606 5.151 ( 21.269 -16.869 -0.000) 27.147 5.644 ( 2.600 2.145 -0.000) 3.371 6.030 ( 23.259 -19.792 -0.000) 30.540 6.557 ( 3.536 -9.309 -0.000) 9.958 7.782 ( -20.704 15.394 0.000) 25.799 7.942 ( -15.647 8.576 0.000) 17.843 8.336 ( -3.724 6.806 0.000) 7.758 8.430 ( 6.083 -13.215 -0.000) 14.548 8.561 ( 3.303 6.155 0.000) 6.985 8.824 ( 17.709 -5.811 -0.000) 18.638 9.333 ( -9.197 -10.893 -0.000) 14.257 9.672 ( -17.666 5.925 0.000) 18.634 9.840 ( -12.321 13.079 0.000) 17.968 9.940 ( 0.401 8.807 0.000) 8.816 11.121 ( 4.110 -1.521 -0.000) 4.382 11.179 ( 3.807 -3.469 -0.000) 5.151 12.034 ( 21.060 -17.715 -0.000) 27.520 12.302 ( 23.103 -5.502 -0.000) 23.749 13.711 ( -1.392 -0.517 0.000) 1.485 13.798 ( 16.048 1.626 -0.000) 16.130 14.080 ( -13.669 10.181 0.000) 17.043 14.437 ( 11.459 -5.700 -0.000) 12.798 14.675 ( 2.605 1.646 -0.000) 3.081 15.565 ( 2.084 -5.865 -0.000) 6.224 16.675 ( -1.578 0.741 0.000) 1.743 16.750 ( 1.036 -1.965 -0.000) 2.222 16.962 ( -6.464 2.489 0.000) 6.926 16.981 ( -6.931 1.285 0.000) 7.049 17.949 ( 9.298 -4.479 -0.000) 10.320 18.660 ( -3.409 -1.440 0.000) 3.701 20.437 ( -1.344 1.036 0.000) 1.696 20.651 ( -3.575 1.328 0.000) 3.814 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( -0.000 -1.006 17.060) 17.090 2.588 ( -0.000 5.940 10.288) 11.880 2.887 ( 0.000 -0.174 -6.489) 6.491 2.940 ( 0.000 2.898 -5.379) 6.110 3.746 ( -0.000 -1.454 8.003) 8.134 3.873 ( -0.000 -2.403 5.410) 5.919 4.260 ( 0.000 -0.480 -1.495) 1.571 4.325 ( -0.000 3.057 -1.664) 3.481 4.564 ( -0.000 -9.100 13.365) 16.169 5.192 ( 0.000 -6.605 -10.994) 12.825 5.400 ( -0.000 8.920 27.138) 28.566 6.055 ( -0.000 1.075 29.555) 29.574 6.220 ( -0.000 13.437 27.715) 30.801 6.311 ( 0.000 6.553 -7.986) 10.330 7.508 ( 0.000 -6.579 -25.766) 26.593 7.542 ( 0.000 -3.691 -27.939) 28.182 8.330 ( -0.000 7.850 7.724) 11.013 8.511 ( 0.000 -5.021 3.001) 5.850 8.722 ( 0.000 3.242 -6.888) 7.613 9.090 ( -0.000 -1.925 12.501) 12.649 9.114 ( -0.000 -0.273 3.261) 3.272 9.252 ( 0.000 3.552 -9.125) 9.792 9.840 ( 0.000 -9.655 -11.625) 15.111 9.938 ( 0.000 -1.634 -10.149) 10.280 11.186 ( -0.000 1.231 3.316) 3.537 11.195 ( -0.000 2.060 2.957) 3.604 12.397 ( -0.000 4.885 30.054) 30.449 12.825 ( -0.000 0.066 25.549) 25.549 13.526 ( 0.000 -0.215 -15.521) 15.523 13.868 ( 0.000 -3.917 -19.003) 19.403 14.447 ( -0.000 -14.515 17.611) 22.821 14.678 ( -0.000 -1.848 11.378) 11.527 14.917 ( -0.000 -3.014 11.989) 12.362 15.393 ( -0.000 8.582 -2.035) 8.820 16.639 ( 0.000 -0.281 -2.936) 2.950 16.698 ( -0.000 3.979 -1.268) 4.176 16.775 ( 0.000 0.309 -8.124) 8.130 16.802 ( 0.000 2.061 -6.149) 6.485 18.124 ( -0.000 1.770 10.756) 10.901 18.496 ( 0.000 2.544 -5.222) 5.808 20.433 ( 0.000 -0.301 0.047) 0.305 20.565 ( 0.000 -0.205 -4.781) 4.785 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 14.080 1.061 5.149) 15.029 2.747 ( -2.243 -1.851 8.843) 9.309 2.850 ( -1.368 3.914 -0.576) 4.186 2.978 ( -6.682 3.489 -3.014) 8.118 3.789 ( 3.418 -2.585 4.048) 5.895 3.884 ( -1.096 -1.727 2.044) 2.891 4.212 ( 6.386 1.410 0.117) 6.541 4.368 ( -4.902 5.774 -4.432) 8.776 4.617 ( -1.715 -10.487 14.360) 17.865 4.961 ( -2.206 -9.833 -13.803) 17.090 5.739 ( 10.591 6.734 24.512) 27.538 6.218 ( 4.681 5.537 -13.821) 15.608 6.486 ( -7.375 3.584 25.843) 27.113 6.674 ( -4.687 7.311 22.353) 23.980 7.090 ( 5.499 -5.064 -22.051) 23.284 7.245 ( -8.450 -1.866 -26.571) 27.944 8.456 ( 6.498 0.493 5.073) 8.259 8.524 ( 5.511 2.616 8.053) 10.103 8.765 ( -8.871 6.146 -3.490) 11.342 8.970 ( -3.553 2.620 -12.603) 13.354 9.181 ( -0.568 -4.470 7.028) 8.348 9.388 ( -0.628 1.997 9.215) 9.449 9.584 ( 0.465 -11.994 -8.025) 14.439 9.783 ( 2.242 -0.252 -10.436) 10.677 11.217 ( 1.641 1.203 1.638) 2.612 11.259 ( -1.426 1.581 1.620) 2.675 12.751 ( 4.092 2.096 23.466) 23.912 13.056 ( 7.230 -3.147 20.056) 21.550 13.355 ( -5.545 2.516 -17.304) 18.345 13.615 ( -3.375 -2.828 -16.969) 17.531 14.417 ( 9.538 -10.646 10.599) 17.795 14.689 ( -2.670 -7.495 1.714) 8.139 15.003 ( 11.547 0.224 12.429) 16.966 15.463 ( -8.099 4.052 -5.501) 10.596 16.614 ( -0.493 0.574 -2.430) 2.545 16.706 ( -2.975 2.452 -4.849) 6.195 16.755 ( -0.947 2.273 0.169) 2.469 16.788 ( -0.971 2.428 -2.066) 3.333 18.243 ( 2.918 0.801 7.543) 8.127 18.476 ( -3.455 2.508 -5.154) 6.693 20.435 ( 0.703 -0.286 1.028) 1.278 20.519 ( -1.395 0.224 -3.450) 3.728 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 19.670 -0.660 -0.000) 19.681 2.817 ( -1.838 -0.642 0.000) 1.947 2.914 ( -4.358 1.246 0.000) 4.532 3.035 ( -0.020 -1.008 -0.000) 1.009 3.716 ( 5.752 -1.873 -0.000) 6.049 3.890 ( -0.575 -2.133 -0.000) 2.209 4.151 ( 8.808 3.163 -0.000) 9.359 4.490 ( -8.977 3.160 0.000) 9.517 4.650 ( -0.562 -9.575 -0.000) 9.592 4.777 ( -5.442 -3.244 0.000) 6.336 5.853 ( 14.673 -3.549 -0.000) 15.096 5.937 ( 18.637 3.641 -0.000) 18.990 6.730 ( 9.391 -7.658 -0.000) 12.118 6.787 ( -5.123 -7.979 -0.000) 9.482 7.021 ( -9.919 11.602 0.000) 15.264 7.273 ( -21.482 9.003 0.000) 23.292 8.357 ( 9.753 -2.919 -0.000) 10.180 8.538 ( 7.760 6.825 0.000) 10.335 8.830 ( -0.958 -7.813 -0.000) 7.872 9.111 ( -10.642 9.758 0.000) 14.439 9.216 ( -7.957 3.786 0.000) 8.812 9.401 ( 10.178 -3.908 -0.000) 10.902 9.407 ( -8.418 -11.042 -0.000) 13.885 9.744 ( -0.522 6.376 0.000) 6.398 11.213 ( 2.405 0.387 -0.000) 2.436 11.285 ( 0.203 -0.383 -0.000) 0.434 12.746 ( 13.641 -6.708 -0.000) 15.202 12.939 ( 18.562 -7.870 -0.000) 20.161 13.450 ( -15.259 7.607 0.000) 17.050 13.601 ( -8.798 2.470 0.000) 9.138 14.227 ( 14.605 -6.982 -0.000) 16.188 14.653 ( -1.901 -5.642 -0.000) 5.954 14.906 ( 15.468 -0.570 -0.000) 15.479 15.558 ( -7.506 1.145 0.000) 7.593 16.614 ( -1.145 0.926 0.000) 1.473 16.750 ( -3.940 1.174 0.000) 4.111 16.800 ( -1.902 2.749 0.000) 3.342 16.824 ( -3.093 1.127 0.000) 3.292 18.213 ( 6.973 -1.677 -0.000) 7.172 18.540 ( -5.976 2.231 0.000) 6.379 20.423 ( 1.061 -0.226 -0.000) 1.085 20.538 ( -3.227 1.080 0.000) 3.403 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( -0.000 3.171 -1.791) 3.642 2.744 ( 0.000 3.171 1.791) 3.642 2.811 ( 0.000 2.045 -5.686) 6.043 2.811 ( -0.000 2.045 5.686) 6.043 3.897 ( -0.000 -2.769 -3.165) 4.205 3.897 ( 0.000 -2.769 3.165) 4.205 4.261 ( -0.000 0.307 -1.972) 1.996 4.261 ( 0.000 0.307 1.972) 1.996 4.890 ( 0.000 -7.718 -14.114) 16.086 4.890 ( -0.000 -7.718 14.114) 16.086 5.968 ( 0.000 6.584 -20.317) 21.357 5.968 ( -0.000 6.584 20.317) 21.357 6.701 ( -0.000 5.872 -7.999) 9.923 6.701 ( 0.000 5.872 7.999) 9.923 6.990 ( 0.000 -4.486 -3.356) 5.603 6.990 ( 0.000 -4.486 3.356) 5.603 8.519 ( -0.000 6.338 -8.008) 10.213 8.519 ( 0.000 6.338 8.008) 10.213 8.734 ( 0.000 -0.499 -14.860) 14.868 8.734 ( -0.000 -0.499 14.860) 14.868 9.382 ( -0.000 -3.202 -6.494) 7.241 9.382 ( 0.000 -3.202 6.494) 7.241 9.694 ( 0.000 -3.877 -6.565) 7.625 9.694 ( -0.000 -3.877 6.565) 7.625 11.229 ( -0.000 1.579 -0.078) 1.581 11.229 ( 0.000 1.579 0.078) 1.581 13.045 ( 0.000 1.603 -25.004) 25.055 13.045 ( -0.000 1.603 25.004) 25.055 13.385 ( 0.000 -2.098 -22.487) 22.585 13.385 ( -0.000 -2.098 22.487) 22.585 14.733 ( -0.000 -11.487 -5.127) 12.579 14.733 ( 0.000 -11.487 5.127) 12.579 15.236 ( -0.000 3.488 -11.070) 11.607 15.236 ( 0.000 3.488 11.070) 11.607 16.600 ( -0.000 2.616 -1.794) 3.172 16.600 ( 0.000 2.616 1.794) 3.172 16.733 ( -0.000 2.125 -0.918) 2.315 16.733 ( -0.000 2.125 0.918) 2.315 18.344 ( 0.000 1.725 -7.912) 8.098 18.344 ( -0.000 1.725 7.912) 8.098 20.469 ( 0.000 -0.080 -3.045) 3.046 20.469 ( -0.000 -0.080 3.045) 3.046 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -0.000 -3.813 22.607) 22.927 2.740 ( 0.000 5.895 2.977) 6.604 2.909 ( 0.000 1.366 -5.900) 6.056 2.998 ( 0.000 1.870 -0.445) 1.922 3.712 ( 0.000 -1.122 6.761) 6.853 3.854 ( 0.000 0.702 1.442) 1.604 4.307 ( -0.000 -9.442 13.361) 16.361 4.344 ( 0.000 8.116 -3.622) 8.887 4.449 ( 0.000 6.494 -3.280) 7.276 4.961 ( 0.000 -12.236 -11.219) 16.600 5.669 ( 0.000 11.686 22.819) 25.637 6.029 ( 0.000 -3.171 24.891) 25.092 6.521 ( -0.000 11.150 18.574) 21.663 6.541 ( 0.000 11.740 -4.700) 12.646 7.298 ( 0.000 -11.111 -19.795) 22.700 7.432 ( -0.000 -5.502 -26.390) 26.957 8.384 ( -0.000 -4.603 7.689) 8.962 8.573 ( -0.000 12.248 6.020) 13.648 8.705 ( -0.000 -5.727 7.012) 9.053 9.124 ( 0.000 1.064 -6.562) 6.648 9.155 ( -0.000 8.652 -4.402) 9.707 9.331 ( 0.000 2.909 2.520) 3.848 9.539 ( 0.000 -15.416 -12.694) 19.970 9.872 ( -0.000 -4.250 -6.563) 7.819 11.212 ( -0.000 0.664 3.390) 3.455 11.251 ( -0.000 2.315 2.050) 3.093 12.557 ( 0.000 8.503 23.544) 25.033 12.838 ( -0.000 1.595 22.529) 22.585 13.523 ( 0.000 -0.187 -14.587) 14.589 13.732 ( -0.000 -7.430 -15.986) 17.628 14.200 ( -0.000 -5.199 17.083) 17.857 14.618 ( -0.000 -1.908 1.201) 2.254 14.888 ( 0.000 0.396 16.408) 16.413 15.533 ( -0.000 3.413 -5.619) 6.575 16.630 ( -0.000 -0.504 -1.966) 2.030 16.761 ( -0.000 0.412 -1.633) 1.684 16.805 ( -0.000 2.354 -6.049) 6.491 16.834 ( -0.000 0.103 -3.723) 3.724 18.171 ( -0.000 2.038 9.642) 9.855 18.549 ( -0.000 1.340 -6.059) 6.206 20.425 ( -0.000 -0.290 0.551) 0.622 20.557 ( -0.000 -0.542 -4.315) 4.348 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( 11.888 0.000 11.888) 16.812 2.705 ( 4.227 -0.000 4.227) 5.978 2.910 ( -3.239 0.000 -3.239) 4.581 3.012 ( -1.851 0.000 -1.851) 2.618 3.755 ( 3.479 0.000 3.479) 4.920 3.863 ( -0.536 -0.000 -0.536) 0.758 4.306 ( 7.034 -0.000 7.034) 9.948 4.380 ( 1.527 0.000 1.527) 2.159 4.535 ( -4.546 -0.000 -4.546) 6.429 4.761 ( -9.539 0.000 -9.539) 13.490 5.842 ( 20.382 -0.000 20.382) 28.825 6.296 ( -1.228 0.000 -1.228) 1.737 6.550 ( 5.250 -0.000 5.250) 7.425 6.737 ( 5.970 0.000 5.970) 8.443 7.037 ( -5.502 0.000 -5.502) 7.782 7.211 ( -19.199 0.000 -19.199) 27.151 8.417 ( 9.172 0.000 9.172) 12.971 8.683 ( 7.082 0.000 7.082) 10.015 8.731 ( 0.945 -0.000 0.945) 1.336 9.052 ( -10.872 0.000 -10.872) 15.375 9.244 ( -5.803 -0.000 -5.803) 8.207 9.262 ( -6.257 0.000 -6.257) 8.849 9.440 ( 8.550 0.000 8.550) 12.092 9.783 ( -4.453 0.000 -4.453) 6.298 11.236 ( 1.928 -0.000 1.928) 2.726 11.279 ( 0.377 0.000 0.377) 0.532 12.785 ( 13.585 -0.000 13.585) 19.212 13.007 ( 14.129 0.000 14.129) 19.981 13.401 ( -12.278 0.000 -12.278) 17.364 13.562 ( -9.632 0.000 -9.632) 13.621 14.284 ( 10.426 0.000 10.426) 14.744 14.593 ( -1.828 0.000 -1.828) 2.585 15.007 ( 12.820 0.000 12.820) 18.130 15.508 ( -7.732 0.000 -7.732) 10.934 16.620 ( -0.858 0.000 -0.858) 1.213 16.727 ( -4.249 0.000 -4.249) 6.009 16.807 ( -0.538 0.000 -0.538) 0.761 16.809 ( -0.791 -0.000 -0.791) 1.119 18.255 ( 5.650 0.000 5.650) 7.991 18.508 ( -4.537 0.000 -4.537) 6.417 20.432 ( 0.891 0.000 0.891) 1.260 20.522 ( -2.573 0.000 -2.573) 3.639 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.72e-04 2.72e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( -0.000 0.634 -0.554) 0.842 2.788 ( 0.000 0.634 0.554) 0.842 2.875 ( 0.000 2.299 -9.764) 10.031 2.875 ( -0.000 2.299 9.764) 10.031 3.840 ( -0.000 -1.521 -2.750) 3.143 3.840 ( 0.000 -1.521 2.751) 3.143 4.344 ( -0.000 6.649 -3.430) 7.481 4.344 ( 0.000 6.649 3.430) 7.481 4.641 ( 0.000 -11.427 -14.916) 18.790 4.641 ( -0.000 -11.427 14.916) 18.790 6.156 ( 0.000 6.835 -16.778) 18.117 6.156 ( -0.000 6.835 16.778) 18.117 6.783 ( 0.000 -0.669 -27.411) 27.419 6.783 ( -0.000 -0.669 27.411) 27.419 6.900 ( 0.000 -0.962 -15.151) 15.181 6.900 ( -0.000 -0.962 15.151) 15.181 8.634 ( -0.000 1.405 -6.299) 6.454 8.634 ( 0.000 1.405 6.299) 6.454 8.796 ( -0.000 6.412 -5.094) 8.190 8.796 ( 0.000 6.412 5.094) 8.190 9.228 ( 0.000 -8.054 -9.939) 12.792 9.228 ( 0.000 -8.054 9.939) 12.792 9.644 ( 0.000 -0.515 -12.375) 12.386 9.644 ( -0.000 -0.515 12.375) 12.386 11.264 ( -0.000 1.037 -0.788) 1.303 11.264 ( 0.000 1.037 0.788) 1.303 13.089 ( 0.000 1.713 -21.118) 21.187 13.089 ( -0.000 1.713 21.118) 21.187 13.326 ( 0.000 -2.245 -18.756) 18.890 13.326 ( -0.000 -2.245 18.756) 18.890 14.520 ( -0.000 -5.322 -8.982) 10.441 14.520 ( 0.000 -5.322 8.983) 10.441 15.284 ( -0.000 0.918 -14.580) 14.609 15.284 ( 0.000 0.918 14.580) 14.609 16.639 ( -0.000 0.704 -3.480) 3.550 16.639 ( 0.000 0.704 3.480) 3.550 16.789 ( -0.000 1.788 -0.737) 1.934 16.789 ( -0.000 1.788 0.737) 1.934 18.382 ( -0.000 1.079 -7.961) 8.034 18.382 ( 0.000 1.079 7.961) 8.034 20.467 ( -0.000 -0.051 -2.940) 2.940 20.467 ( 0.000 -0.051 2.940) 2.940 =================== 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 3/42000 10.0 2988.772 2988.772 2988.772 0.000 -0.000 -0.000 3/42000 20.0 1084.410 1084.410 1084.410 0.000 -0.000 -0.000 3/42000 30.0 449.683 449.683 449.683 0.000 -0.000 -0.000 3/42000 40.0 241.138 241.138 241.138 0.000 -0.000 -0.000 3/42000 50.0 154.494 154.494 154.494 0.000 -0.000 -0.000 3/42000 60.0 109.064 109.064 109.064 0.000 -0.000 -0.000 3/42000 70.0 81.776 81.776 81.776 0.000 -0.000 -0.000 3/42000 80.0 64.018 64.018 64.018 0.000 -0.000 -0.000 3/42000 90.0 51.823 51.823 51.823 0.000 -0.000 -0.000 3/42000 100.0 43.100 43.100 43.100 0.000 -0.000 -0.000 3/42000 110.0 36.649 36.649 36.649 0.000 -0.000 -0.000 3/42000 120.0 31.740 31.740 31.740 0.000 -0.000 -0.000 3/42000 130.0 27.913 27.913 27.913 0.000 -0.000 -0.000 3/42000 140.0 24.865 24.865 24.865 0.000 -0.000 -0.000 3/42000 150.0 22.393 22.393 22.393 0.000 -0.000 -0.000 3/42000 160.0 20.355 20.355 20.355 0.000 -0.000 -0.000 3/42000 170.0 18.650 18.650 18.650 0.000 -0.000 -0.000 3/42000 180.0 17.206 17.206 17.206 0.000 -0.000 -0.000 3/42000 190.0 15.969 15.969 15.969 0.000 -0.000 -0.000 3/42000 200.0 14.899 14.899 14.899 0.000 -0.000 -0.000 3/42000 210.0 13.965 13.965 13.965 0.000 -0.000 -0.000 3/42000 220.0 13.142 13.142 13.142 0.000 -0.000 -0.000 3/42000 230.0 12.413 12.413 12.413 0.000 -0.000 -0.000 3/42000 240.0 11.762 11.762 11.762 0.000 -0.000 -0.000 3/42000 250.0 11.178 11.178 11.178 0.000 -0.000 -0.000 3/42000 260.0 10.651 10.651 10.651 0.000 -0.000 -0.000 3/42000 270.0 10.172 10.172 10.172 0.000 -0.000 -0.000 3/42000 280.0 9.736 9.736 9.736 0.000 -0.000 -0.000 3/42000 290.0 9.337 9.337 9.337 0.000 -0.000 -0.000 3/42000 300.0 8.971 8.971 8.971 0.000 -0.000 -0.000 3/42000 310.0 8.633 8.633 8.633 0.000 -0.000 -0.000 3/42000 320.0 8.320 8.320 8.320 0.000 -0.000 -0.000 3/42000 330.0 8.030 8.030 8.030 0.000 -0.000 -0.000 3/42000 340.0 7.761 7.761 7.761 0.000 -0.000 -0.000 3/42000 350.0 7.509 7.509 7.509 0.000 -0.000 -0.000 3/42000 360.0 7.274 7.274 7.274 0.000 -0.000 -0.000 3/42000 370.0 7.053 7.053 7.053 0.000 -0.000 -0.000 3/42000 380.0 6.846 6.846 6.846 0.000 -0.000 -0.000 3/42000 390.0 6.651 6.651 6.651 0.000 -0.000 -0.000 3/42000 400.0 6.468 6.468 6.468 0.000 -0.000 -0.000 3/42000 410.0 6.294 6.294 6.294 0.000 -0.000 -0.000 3/42000 420.0 6.130 6.130 6.130 0.000 -0.000 -0.000 3/42000 430.0 5.974 5.974 5.974 0.000 -0.000 -0.000 3/42000 440.0 5.827 5.827 5.827 0.000 -0.000 -0.000 3/42000 450.0 5.686 5.686 5.686 0.000 -0.000 -0.000 3/42000 460.0 5.553 5.553 5.553 0.000 -0.000 -0.000 3/42000 470.0 5.425 5.425 5.425 0.000 -0.000 -0.000 3/42000 480.0 5.304 5.304 5.304 0.000 -0.000 -0.000 3/42000 490.0 5.188 5.188 5.188 0.000 -0.000 -0.000 3/42000 500.0 5.077 5.077 5.077 0.000 -0.000 -0.000 3/42000 510.0 4.971 4.971 4.971 0.000 -0.000 -0.000 3/42000 520.0 4.870 4.870 4.870 0.000 -0.000 -0.000 3/42000 530.0 4.772 4.772 4.772 0.000 -0.000 -0.000 3/42000 540.0 4.679 4.679 4.679 0.000 -0.000 -0.000 3/42000 550.0 4.589 4.589 4.589 0.000 -0.000 -0.000 3/42000 560.0 4.502 4.502 4.502 0.000 -0.000 -0.000 3/42000 570.0 4.419 4.419 4.419 0.000 -0.000 -0.000 3/42000 580.0 4.339 4.339 4.339 0.000 -0.000 -0.000 3/42000 590.0 4.262 4.262 4.262 0.000 -0.000 -0.000 3/42000 600.0 4.188 4.188 4.188 0.000 -0.000 -0.000 3/42000 610.0 4.116 4.116 4.116 0.000 -0.000 -0.000 3/42000 620.0 4.046 4.046 4.046 0.000 -0.000 -0.000 3/42000 630.0 3.980 3.980 3.980 0.000 -0.000 -0.000 3/42000 640.0 3.915 3.915 3.915 0.000 -0.000 -0.000 3/42000 650.0 3.852 3.852 3.852 0.000 -0.000 -0.000 3/42000 660.0 3.791 3.791 3.791 0.000 -0.000 -0.000 3/42000 670.0 3.733 3.733 3.733 0.000 -0.000 -0.000 3/42000 680.0 3.676 3.676 3.676 0.000 -0.000 -0.000 3/42000 690.0 3.621 3.621 3.621 0.000 -0.000 -0.000 3/42000 700.0 3.567 3.567 3.567 0.000 -0.000 -0.000 3/42000 710.0 3.515 3.515 3.515 0.000 -0.000 -0.000 3/42000 720.0 3.465 3.465 3.465 0.000 -0.000 -0.000 3/42000 730.0 3.416 3.416 3.416 0.000 -0.000 -0.000 3/42000 740.0 3.368 3.368 3.368 0.000 -0.000 -0.000 3/42000 750.0 3.322 3.322 3.322 0.000 -0.000 -0.000 3/42000 760.0 3.277 3.277 3.277 0.000 -0.000 -0.000 3/42000 770.0 3.233 3.233 3.233 0.000 -0.000 -0.000 3/42000 780.0 3.191 3.191 3.191 0.000 -0.000 -0.000 3/42000 790.0 3.149 3.149 3.149 0.000 -0.000 -0.000 3/42000 800.0 3.109 3.109 3.109 0.000 -0.000 -0.000 3/42000 810.0 3.069 3.069 3.069 0.000 -0.000 -0.000 3/42000 820.0 3.031 3.031 3.031 0.000 -0.000 -0.000 3/42000 830.0 2.994 2.994 2.994 0.000 -0.000 -0.000 3/42000 840.0 2.957 2.957 2.957 0.000 -0.000 -0.000 3/42000 850.0 2.922 2.922 2.922 0.000 -0.000 -0.000 3/42000 860.0 2.887 2.887 2.887 0.000 -0.000 -0.000 3/42000 870.0 2.853 2.853 2.853 0.000 -0.000 -0.000 3/42000 880.0 2.820 2.820 2.820 0.000 -0.000 -0.000 3/42000 890.0 2.788 2.788 2.788 0.000 -0.000 -0.000 3/42000 900.0 2.756 2.756 2.756 0.000 -0.000 -0.000 3/42000 910.0 2.725 2.725 2.725 0.000 -0.000 -0.000 3/42000 920.0 2.695 2.695 2.695 0.000 -0.000 -0.000 3/42000 930.0 2.665 2.665 2.665 0.000 -0.000 -0.000 3/42000 940.0 2.636 2.636 2.636 0.000 -0.000 -0.000 3/42000 950.0 2.608 2.608 2.608 0.000 -0.000 -0.000 3/42000 960.0 2.581 2.581 2.581 0.000 -0.000 -0.000 3/42000 970.0 2.554 2.554 2.554 0.000 -0.000 -0.000 3/42000 980.0 2.527 2.527 2.527 0.000 -0.000 -0.000 3/42000 990.0 2.501 2.501 2.501 0.000 -0.000 -0.000 3/42000 1000.0 2.476 2.476 2.476 0.000 -0.000 -0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:32:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|