----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:03]------------------------- 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 4.196789500000000 4.196789500000000 b 4.196789500000000 0.000000000000000 4.196789500000000 c 4.196789500000000 4.196789500000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 2 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 3 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 4 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 *5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 6 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 *7 O 0.81442134311506 0.39519288562831 0.39519288562831 15.999 8 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 9 O 0.39519288562831 0.81442134311506 0.39519288562831 15.999 10 O 0.39519288562831 0.39519288562831 0.81442134311506 15.999 11 O 0.85480711437169 0.85480711437169 0.43557865688494 15.999 12 O 0.85480711437169 0.43557865688494 0.85480711437169 15.999 13 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 14 O 0.43557865688494 0.85480711437169 0.85480711437169 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.393578999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.393578999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.393578999999999 Atomic positions (fractional): *1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 2 3 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 3 4 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 2 7 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 3 8 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 2 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 3 12 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 2 15 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 3 16 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 4 *17 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 5 18 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 6 19 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 5 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 6 21 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 5 22 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 6 23 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 5 24 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 6 *25 O 0.89519288562831 0.10480711437169 0.60480711437169 15.999 > 7 26 O 0.39519288562831 0.89519288562831 0.89519288562831 15.999 > 8 27 O 0.10480711437169 0.89519288562831 0.60480711437169 15.999 > 9 28 O 0.60480711437169 0.10480711437169 0.89519288562831 15.999 > 10 29 O 0.14519288562831 0.14519288562831 0.85480711437169 15.999 > 11 30 O 0.14519288562831 0.35480711437169 0.64519288562831 15.999 > 12 31 O 0.35480711437169 0.35480711437169 0.85480711437169 15.999 > 13 32 O 0.35480711437169 0.14519288562831 0.64519288562831 15.999 > 14 33 O 0.89519288562831 0.60480711437169 0.10480711437169 15.999 > 7 34 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 > 8 35 O 0.10480711437169 0.39519288562831 0.10480711437169 15.999 > 9 36 O 0.60480711437169 0.60480711437169 0.39519288562831 15.999 > 10 37 O 0.14519288562831 0.64519288562831 0.35480711437169 15.999 > 11 38 O 0.14519288562831 0.85480711437169 0.14519288562831 15.999 > 12 39 O 0.35480711437169 0.85480711437169 0.35480711437169 15.999 > 13 40 O 0.35480711437169 0.64519288562831 0.14519288562831 15.999 > 14 41 O 0.39519288562831 0.10480711437169 0.10480711437169 15.999 > 7 42 O 0.89519288562831 0.89519288562831 0.39519288562831 15.999 > 8 43 O 0.60480711437169 0.89519288562831 0.10480711437169 15.999 > 9 44 O 0.10480711437169 0.10480711437169 0.39519288562831 15.999 > 10 45 O 0.64519288562831 0.14519288562831 0.35480711437169 15.999 > 11 46 O 0.64519288562831 0.35480711437169 0.14519288562831 15.999 > 12 47 O 0.85480711437169 0.35480711437169 0.35480711437169 15.999 > 13 48 O 0.85480711437169 0.14519288562831 0.14519288562831 15.999 > 14 49 O 0.39519288562831 0.60480711437169 0.60480711437169 15.999 > 7 50 O 0.89519288562831 0.39519288562831 0.89519288562831 15.999 > 8 51 O 0.60480711437169 0.39519288562831 0.60480711437169 15.999 > 9 52 O 0.10480711437169 0.60480711437169 0.89519288562831 15.999 > 10 53 O 0.64519288562831 0.64519288562831 0.85480711437169 15.999 > 11 54 O 0.64519288562831 0.85480711437169 0.64519288562831 15.999 > 12 55 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 > 13 56 O 0.85480711437169 0.64519288562831 0.64519288562831 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.393578999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.393578999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.393578999999999 Atomic positions (fractional): *1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 2 3 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 3 4 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 2 7 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 3 8 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 2 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 3 12 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 2 15 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 3 16 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 4 *17 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 5 18 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 6 19 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 5 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 6 21 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 5 22 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 6 23 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 5 24 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 6 *25 O 0.89519288562831 0.10480711437169 0.60480711437169 15.999 > 7 26 O 0.39519288562831 0.89519288562831 0.89519288562831 15.999 > 8 27 O 0.10480711437169 0.89519288562831 0.60480711437169 15.999 > 9 28 O 0.60480711437169 0.10480711437169 0.89519288562831 15.999 > 10 29 O 0.14519288562831 0.14519288562831 0.85480711437169 15.999 > 11 30 O 0.14519288562831 0.35480711437169 0.64519288562831 15.999 > 12 31 O 0.35480711437169 0.35480711437169 0.85480711437169 15.999 > 13 32 O 0.35480711437169 0.14519288562831 0.64519288562831 15.999 > 14 33 O 0.89519288562831 0.60480711437169 0.10480711437169 15.999 > 7 34 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 > 8 35 O 0.10480711437169 0.39519288562831 0.10480711437169 15.999 > 9 36 O 0.60480711437169 0.60480711437169 0.39519288562831 15.999 > 10 37 O 0.14519288562831 0.64519288562831 0.35480711437169 15.999 > 11 38 O 0.14519288562831 0.85480711437169 0.14519288562831 15.999 > 12 39 O 0.35480711437169 0.85480711437169 0.35480711437169 15.999 > 13 40 O 0.35480711437169 0.64519288562831 0.14519288562831 15.999 > 14 41 O 0.39519288562831 0.10480711437169 0.10480711437169 15.999 > 7 42 O 0.89519288562831 0.89519288562831 0.39519288562831 15.999 > 8 43 O 0.60480711437169 0.89519288562831 0.10480711437169 15.999 > 9 44 O 0.10480711437169 0.10480711437169 0.39519288562831 15.999 > 10 45 O 0.64519288562831 0.14519288562831 0.35480711437169 15.999 > 11 46 O 0.64519288562831 0.35480711437169 0.14519288562831 15.999 > 12 47 O 0.85480711437169 0.35480711437169 0.35480711437169 15.999 > 13 48 O 0.85480711437169 0.14519288562831 0.14519288562831 15.999 > 14 49 O 0.39519288562831 0.60480711437169 0.60480711437169 15.999 > 7 50 O 0.89519288562831 0.39519288562831 0.89519288562831 15.999 > 8 51 O 0.60480711437169 0.39519288562831 0.60480711437169 15.999 > 9 52 O 0.10480711437169 0.60480711437169 0.89519288562831 15.999 > 10 53 O 0.64519288562831 0.64519288562831 0.85480711437169 15.999 > 11 54 O 0.64519288562831 0.85480711437169 0.64519288562831 15.999 > 12 55 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 > 13 56 O 0.85480711437169 0.64519288562831 0.64519288562831 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7450666 0.0000000 0.0000000 0.0000000 3.7450666 0.0000000 0.0000000 0.0000000 3.7450666 -------------------------- Born effective charges -------------------------- 1 Al 2.9590045 0.1656383 -0.1656383 0.1656383 2.9590045 -0.1656383 -0.1656383 -0.1656383 2.9590045 2 Al 2.9590045 -0.1656383 0.1656383 -0.1656383 2.9590045 -0.1656383 0.1656383 -0.1656383 2.9590045 3 Al 2.9590045 0.1656383 0.1656383 0.1656383 2.9590045 0.1656383 0.1656383 0.1656383 2.9590045 4 Al 2.9590045 -0.1656383 -0.1656383 -0.1656383 2.9590045 0.1656383 -0.1656383 0.1656383 2.9590045 5 Cd 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 6 Cd 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 7 O -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 8 O -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 9 O -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 10 O -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 11 O -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 12 O -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 13 O -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 14 O -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 ---------------------------------------------------------------------------- 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): 0.019 --------------------------------- 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 2026-01-08 09:29:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:06]------------------------- 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 4.196789500000000 4.196789500000000 b 4.196789500000000 0.000000000000000 4.196789500000000 c 4.196789500000000 4.196789500000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 2 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 3 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 4 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 6 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 7 O 0.81442134311506 0.39519288562831 0.39519288562831 15.999 8 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 9 O 0.39519288562831 0.81442134311506 0.39519288562831 15.999 10 O 0.39519288562831 0.39519288562831 0.81442134311506 15.999 11 O 0.85480711437169 0.85480711437169 0.43557865688494 15.999 12 O 0.85480711437169 0.43557865688494 0.85480711437169 15.999 13 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 14 O 0.43557865688494 0.85480711437169 0.85480711437169 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.393578999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.393578999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.393578999999999 Atomic positions (fractional): 1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 2 3 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 3 4 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 2 7 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 3 8 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 2 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 3 12 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 2 15 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 3 16 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 4 17 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 17 18 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 18 19 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 17 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 18 21 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 17 22 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 18 23 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 17 24 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 18 25 O 0.89519288562831 0.10480711437169 0.60480711437169 15.999 > 25 26 O 0.39519288562831 0.89519288562831 0.89519288562831 15.999 > 26 27 O 0.10480711437169 0.89519288562831 0.60480711437169 15.999 > 27 28 O 0.60480711437169 0.10480711437169 0.89519288562831 15.999 > 28 29 O 0.14519288562831 0.14519288562831 0.85480711437169 15.999 > 29 30 O 0.14519288562831 0.35480711437169 0.64519288562831 15.999 > 30 31 O 0.35480711437169 0.35480711437169 0.85480711437169 15.999 > 31 32 O 0.35480711437169 0.14519288562831 0.64519288562831 15.999 > 32 33 O 0.89519288562831 0.60480711437169 0.10480711437169 15.999 > 25 34 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 > 26 35 O 0.10480711437169 0.39519288562831 0.10480711437169 15.999 > 27 36 O 0.60480711437169 0.60480711437169 0.39519288562831 15.999 > 28 37 O 0.14519288562831 0.64519288562831 0.35480711437169 15.999 > 29 38 O 0.14519288562831 0.85480711437169 0.14519288562831 15.999 > 30 39 O 0.35480711437169 0.85480711437169 0.35480711437169 15.999 > 31 40 O 0.35480711437169 0.64519288562831 0.14519288562831 15.999 > 32 41 O 0.39519288562831 0.10480711437169 0.10480711437169 15.999 > 25 42 O 0.89519288562831 0.89519288562831 0.39519288562831 15.999 > 26 43 O 0.60480711437169 0.89519288562831 0.10480711437169 15.999 > 27 44 O 0.10480711437169 0.10480711437169 0.39519288562831 15.999 > 28 45 O 0.64519288562831 0.14519288562831 0.35480711437169 15.999 > 29 46 O 0.64519288562831 0.35480711437169 0.14519288562831 15.999 > 30 47 O 0.85480711437169 0.35480711437169 0.35480711437169 15.999 > 31 48 O 0.85480711437169 0.14519288562831 0.14519288562831 15.999 > 32 49 O 0.39519288562831 0.60480711437169 0.60480711437169 15.999 > 25 50 O 0.89519288562831 0.39519288562831 0.89519288562831 15.999 > 26 51 O 0.60480711437169 0.39519288562831 0.60480711437169 15.999 > 27 52 O 0.10480711437169 0.60480711437169 0.89519288562831 15.999 > 28 53 O 0.64519288562831 0.64519288562831 0.85480711437169 15.999 > 29 54 O 0.64519288562831 0.85480711437169 0.64519288562831 15.999 > 30 55 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 > 31 56 O 0.85480711437169 0.64519288562831 0.64519288562831 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7450666 0.0000000 0.0000000 0.0000000 3.7450666 0.0000000 0.0000000 0.0000000 3.7450666 -------------------------- Born effective charges -------------------------- 1 Al 2.9590045 0.1656383 -0.1656383 0.1656383 2.9590045 -0.1656383 -0.1656383 -0.1656383 2.9590045 2 Al 2.9590045 -0.1656383 0.1656383 -0.1656383 2.9590045 -0.1656383 0.1656383 -0.1656383 2.9590045 3 Al 2.9590045 0.1656383 0.1656383 0.1656383 2.9590045 0.1656383 0.1656383 0.1656383 2.9590045 4 Al 2.9590045 -0.1656383 -0.1656383 -0.1656383 2.9590045 0.1656383 -0.1656383 0.1656383 2.9590045 5 Cd 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 6 Cd 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 7 O -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 8 O -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 9 O -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 10 O -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 11 O -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 12 O -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 13 O -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 14 O -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, 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: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:29:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 4.196789500000000 4.196789500000000 b 4.196789500000000 0.000000000000000 4.196789500000000 c 4.196789500000000 4.196789500000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 2 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 3 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 4 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 6 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 7 O 0.81442134311506 0.39519288562831 0.39519288562831 15.999 8 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 9 O 0.39519288562831 0.81442134311506 0.39519288562831 15.999 10 O 0.39519288562831 0.39519288562831 0.81442134311506 15.999 11 O 0.85480711437169 0.85480711437169 0.43557865688494 15.999 12 O 0.85480711437169 0.43557865688494 0.85480711437169 15.999 13 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 14 O 0.43557865688494 0.85480711437169 0.85480711437169 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.393578999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.393578999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.393578999999999 Atomic positions (fractional): 1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 2 3 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 3 4 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 2 7 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 3 8 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 2 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 3 12 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 2 15 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 3 16 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 4 17 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 17 18 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 18 19 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 17 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 18 21 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 17 22 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 18 23 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 17 24 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 18 25 O 0.89519288562831 0.10480711437169 0.60480711437169 15.999 > 25 26 O 0.39519288562831 0.89519288562831 0.89519288562831 15.999 > 26 27 O 0.10480711437169 0.89519288562831 0.60480711437169 15.999 > 27 28 O 0.60480711437169 0.10480711437169 0.89519288562831 15.999 > 28 29 O 0.14519288562831 0.14519288562831 0.85480711437169 15.999 > 29 30 O 0.14519288562831 0.35480711437169 0.64519288562831 15.999 > 30 31 O 0.35480711437169 0.35480711437169 0.85480711437169 15.999 > 31 32 O 0.35480711437169 0.14519288562831 0.64519288562831 15.999 > 32 33 O 0.89519288562831 0.60480711437169 0.10480711437169 15.999 > 25 34 O 0.39519288562831 0.39519288562831 0.39519288562831 15.999 > 26 35 O 0.10480711437169 0.39519288562831 0.10480711437169 15.999 > 27 36 O 0.60480711437169 0.60480711437169 0.39519288562831 15.999 > 28 37 O 0.14519288562831 0.64519288562831 0.35480711437169 15.999 > 29 38 O 0.14519288562831 0.85480711437169 0.14519288562831 15.999 > 30 39 O 0.35480711437169 0.85480711437169 0.35480711437169 15.999 > 31 40 O 0.35480711437169 0.64519288562831 0.14519288562831 15.999 > 32 41 O 0.39519288562831 0.10480711437169 0.10480711437169 15.999 > 25 42 O 0.89519288562831 0.89519288562831 0.39519288562831 15.999 > 26 43 O 0.60480711437169 0.89519288562831 0.10480711437169 15.999 > 27 44 O 0.10480711437169 0.10480711437169 0.39519288562831 15.999 > 28 45 O 0.64519288562831 0.14519288562831 0.35480711437169 15.999 > 29 46 O 0.64519288562831 0.35480711437169 0.14519288562831 15.999 > 30 47 O 0.85480711437169 0.35480711437169 0.35480711437169 15.999 > 31 48 O 0.85480711437169 0.14519288562831 0.14519288562831 15.999 > 32 49 O 0.39519288562831 0.60480711437169 0.60480711437169 15.999 > 25 50 O 0.89519288562831 0.39519288562831 0.89519288562831 15.999 > 26 51 O 0.60480711437169 0.39519288562831 0.60480711437169 15.999 > 27 52 O 0.10480711437169 0.60480711437169 0.89519288562831 15.999 > 28 53 O 0.64519288562831 0.64519288562831 0.85480711437169 15.999 > 29 54 O 0.64519288562831 0.85480711437169 0.64519288562831 15.999 > 30 55 O 0.85480711437169 0.85480711437169 0.85480711437169 15.999 > 31 56 O 0.85480711437169 0.64519288562831 0.64519288562831 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7450666 0.0000000 0.0000000 0.0000000 3.7450666 0.0000000 0.0000000 0.0000000 3.7450666 -------------------------- Born effective charges -------------------------- 1 Al 2.9590045 0.1656383 -0.1656383 0.1656383 2.9590045 -0.1656383 -0.1656383 -0.1656383 2.9590045 2 Al 2.9590045 -0.1656383 0.1656383 -0.1656383 2.9590045 -0.1656383 0.1656383 -0.1656383 2.9590045 3 Al 2.9590045 0.1656383 0.1656383 0.1656383 2.9590045 0.1656383 0.1656383 0.1656383 2.9590045 4 Al 2.9590045 -0.1656383 -0.1656383 -0.1656383 2.9590045 0.1656383 -0.1656383 0.1656383 2.9590045 5 Cd 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 6 Cd 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 0.0000000 0.0000000 0.0000000 2.1493791 7 O -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 8 O -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 9 O -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 10 O -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 11 O -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 12 O -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 0.1093490 -0.1093490 0.1093490 -2.0168470 13 O -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 -0.1093490 -0.1093490 -0.1093490 -2.0168470 14 O -2.0168470 0.1093490 0.1093490 0.1093490 -2.0168470 -0.1093490 0.1093490 -0.1093490 -2.0168470 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz) 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: 0.79, Number of G-points: 307, Lambda: 0.16 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 4.116 ( -0.000 0.000 0.000) 0.000 4.116 ( -0.000 0.000 0.000) 0.000 4.116 ( -0.000 0.000 -0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.232 ( -0.000 0.000 0.000) 0.000 5.232 ( -0.000 -0.000 -0.000) 0.000 7.366 ( 0.000 -0.000 0.000) 0.000 7.366 ( -0.000 0.000 0.000) 0.000 7.366 ( -0.000 -0.000 0.000) 0.000 8.573 ( -0.000 0.000 0.000) 0.000 8.573 ( -0.000 0.000 0.000) 0.000 8.573 ( 0.000 -0.000 0.000) 0.000 10.779 ( 0.000 0.000 -0.000) 0.000 10.779 ( 0.000 -0.000 0.000) 0.000 11.664 ( 0.000 0.000 0.000) 0.000 11.664 ( 0.000 0.000 -0.000) 0.000 11.728 ( -0.000 0.000 0.000) 0.000 11.728 ( 0.000 0.000 0.000) 0.000 11.728 ( -0.000 0.000 -0.000) 0.000 13.042 ( -0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.042 ( -0.000 0.000 0.000) 0.000 14.317 ( -0.000 0.000 -0.000) 0.000 14.317 ( 0.000 0.000 -0.000) 0.000 14.317 ( -0.000 0.000 0.000) 0.000 15.660 ( 0.000 0.000 0.000) 0.000 15.660 ( 0.000 0.000 0.000) 0.000 15.660 ( 0.000 0.000 0.000) 0.000 16.194 ( -0.000 0.000 -0.000) 0.000 16.194 ( -0.000 0.000 0.000) 0.000 17.716 ( -0.000 -0.000 -0.000) 0.000 18.939 ( 0.000 -0.000 -0.000) 0.000 18.939 ( 0.000 0.000 0.000) 0.000 18.939 ( 0.000 -0.000 0.000) 0.000 19.019 ( 0.000 -0.000 -0.000) 0.000 19.019 ( 0.000 0.000 0.000) 0.000 19.019 ( 0.000 0.000 0.000) 0.000 22.731 ( 0.000 0.000 0.000) 0.000 22.886 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -18.453 18.453 18.453) 31.962 0.686 ( -18.453 18.453 18.453) 31.962 1.570 ( -41.937 41.937 41.937) 72.637 4.053 ( 3.420 -3.420 -3.420) 5.923 4.053 ( 3.420 -3.420 -3.420) 5.923 4.129 ( -0.823 0.823 0.823) 1.426 5.307 ( -4.006 4.006 4.006) 6.939 5.307 ( -4.006 4.006 4.006) 6.939 5.597 ( -9.814 9.814 9.814) 16.998 7.318 ( 2.397 -2.397 -2.397) 4.153 7.439 ( -3.991 3.991 3.991) 6.912 7.439 ( -3.991 3.991 3.991) 6.912 8.637 ( -3.456 3.456 3.456) 5.986 8.637 ( -3.456 3.456 3.456) 5.986 8.689 ( -6.131 6.131 6.131) 10.619 10.786 ( -0.374 0.374 0.374) 0.648 10.786 ( -0.374 0.374 0.374) 0.648 11.475 ( 4.783 -4.783 -4.783) 8.284 11.475 ( 4.783 -4.783 -4.783) 8.284 11.699 ( 1.606 -1.606 -1.606) 2.782 11.993 ( -8.954 8.954 8.954) 15.508 11.993 ( -8.954 8.954 8.954) 15.508 13.069 ( -1.493 1.493 1.493) 2.585 13.069 ( -1.493 1.493 1.493) 2.585 13.991 ( 15.014 -15.014 -15.014) 26.005 14.322 ( -0.079 0.079 0.079) 0.136 14.322 ( -0.079 0.079 0.079) 0.136 14.917 ( -6.679 6.679 6.679) 11.569 15.620 ( 2.047 -2.047 -2.047) 3.546 15.620 ( 2.047 -2.047 -2.047) 3.546 16.162 ( 1.772 -1.772 -1.772) 3.069 16.162 ( 1.772 -1.772 -1.772) 3.069 17.483 ( 10.764 -10.764 -10.764) 18.644 17.754 ( -4.269 4.269 4.269) 7.393 18.865 ( 3.028 -3.028 -3.028) 5.245 18.865 ( 3.028 -3.028 -3.028) 5.245 19.051 ( -0.756 0.756 0.756) 1.309 19.051 ( -0.756 0.756 0.756) 1.309 19.141 ( -9.484 9.484 9.484) 16.426 22.708 ( 1.873 -1.873 -1.873) 3.244 22.777 ( 0.719 -0.719 -0.719) 1.245 22.890 ( -0.223 0.223 0.223) 0.386 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -15.644 15.644 15.644) 27.095 1.299 ( -15.644 15.644 15.644) 27.095 2.912 ( -31.802 31.802 31.802) 55.082 3.885 ( 5.734 -5.734 -5.734) 9.932 3.885 ( 5.734 -5.734 -5.734) 9.932 4.183 ( -2.319 2.319 2.319) 4.016 5.495 ( -6.048 6.048 6.048) 10.476 5.495 ( -6.048 6.048 6.048) 10.476 6.143 ( -21.078 21.078 21.078) 36.509 7.220 ( 2.810 -2.810 -2.810) 4.868 7.637 ( -6.811 6.811 6.811) 11.797 7.637 ( -6.811 6.811 6.811) 11.797 8.803 ( -5.573 5.573 5.573) 9.653 8.803 ( -5.573 5.573 5.573) 9.653 8.974 ( -9.255 9.255 9.255) 16.030 10.802 ( -0.517 0.517 0.517) 0.895 10.802 ( -0.517 0.517 0.517) 0.895 11.350 ( 2.312 -2.312 -2.312) 4.005 11.350 ( 2.312 -2.312 -2.312) 4.005 11.615 ( 3.044 -3.044 -3.044) 5.272 12.330 ( -9.745 9.745 9.745) 16.880 12.330 ( -9.745 9.745 9.745) 16.880 13.143 ( -2.527 2.527 2.527) 4.378 13.143 ( -2.527 2.527 2.527) 4.378 13.319 ( 22.433 -22.433 -22.433) 38.855 14.300 ( 1.689 -1.689 -1.689) 2.925 14.300 ( 1.689 -1.689 -1.689) 2.925 15.149 ( -6.271 6.271 6.271) 10.862 15.539 ( 1.963 -1.963 -1.963) 3.400 15.539 ( 1.963 -1.963 -1.963) 3.400 16.070 ( 3.320 -3.320 -3.320) 5.751 16.070 ( 3.320 -3.320 -3.320) 5.751 17.044 ( 12.914 -12.914 -12.914) 22.368 17.967 ( -7.302 7.302 7.302) 12.647 18.755 ( 2.934 -2.934 -2.934) 5.082 18.755 ( 2.934 -2.934 -2.934) 5.082 19.050 ( 0.820 -0.820 -0.820) 1.421 19.050 ( 0.820 -0.820 -0.820) 1.421 19.512 ( -10.490 10.490 10.490) 18.170 22.582 ( 4.792 -4.792 -4.792) 8.301 22.773 ( -0.280 0.280 0.280) 0.486 22.899 ( -0.224 0.224 0.224) 0.387 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -12.060 12.060 12.060) 20.889 1.795 ( -12.060 12.060 12.060) 20.889 3.661 ( 6.524 -6.524 -6.524) 11.300 3.661 ( 6.524 -6.524 -6.524) 11.300 3.759 ( -14.931 14.931 14.931) 25.862 4.316 ( -5.660 5.660 5.660) 9.803 5.707 ( -5.426 5.426 5.426) 9.399 5.707 ( -5.426 5.426 5.426) 9.399 7.107 ( -32.241 32.241 32.241) 55.843 7.130 ( 2.122 -2.122 -2.122) 3.675 7.895 ( -7.065 7.065 7.065) 12.238 7.895 ( -7.065 7.065 7.065) 12.238 9.018 ( -6.196 6.196 6.196) 10.733 9.018 ( -6.196 6.196 6.196) 10.733 9.315 ( -9.361 9.361 9.361) 16.213 10.826 ( -0.959 0.959 0.959) 1.660 10.826 ( -0.959 0.959 0.959) 1.660 11.290 ( 1.363 -1.363 -1.363) 2.361 11.290 ( 1.363 -1.363 -1.363) 2.361 11.488 ( 3.887 -3.887 -3.887) 6.733 12.399 ( 28.825 -28.825 -28.825) 49.926 12.679 ( -9.571 9.571 9.571) 16.577 12.679 ( -9.571 9.571 9.571) 16.577 13.234 ( -2.295 2.295 2.295) 3.974 13.234 ( -2.295 2.295 2.295) 3.974 14.184 ( 4.676 -4.676 -4.676) 8.099 14.184 ( 4.676 -4.676 -4.676) 8.099 15.370 ( -6.157 6.157 6.157) 10.664 15.509 ( -0.441 0.441 0.441) 0.764 15.509 ( -0.441 0.441 0.441) 0.764 15.932 ( 4.282 -4.282 -4.282) 7.417 15.932 ( 4.282 -4.282 -4.282) 7.417 16.597 ( 11.839 -11.839 -11.839) 20.506 18.245 ( -7.793 7.793 7.793) 13.497 18.667 ( 1.871 -1.871 -1.871) 3.241 18.667 ( 1.871 -1.871 -1.871) 3.241 18.997 ( 2.005 -2.005 -2.005) 3.473 18.997 ( 2.005 -2.005 -2.005) 3.473 19.856 ( -8.430 8.430 8.430) 14.601 22.390 ( 5.599 -5.599 -5.599) 9.698 22.789 ( -0.573 0.573 0.573) 0.992 22.903 ( 0.025 -0.025 -0.025) 0.043 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -7.486 7.486 7.486) 12.967 2.150 ( -7.486 7.486 7.486) 12.967 3.444 ( 5.122 -5.122 -5.122) 8.872 3.444 ( 5.122 -5.122 -5.122) 8.872 4.043 ( -3.252 3.252 3.252) 5.632 4.552 ( -5.826 5.826 5.826) 10.091 5.861 ( -3.010 3.010 3.010) 5.214 5.861 ( -3.010 3.010 3.010) 5.214 7.072 ( 1.100 -1.100 -1.100) 1.905 8.105 ( -4.275 4.275 4.275) 7.404 8.105 ( -4.275 4.275 4.275) 7.404 8.354 ( -35.728 35.728 35.728) 61.882 9.221 ( -4.628 4.628 4.628) 8.016 9.221 ( -4.628 4.628 4.628) 8.016 9.605 ( -6.297 6.297 6.297) 10.907 10.877 ( -1.787 1.787 1.787) 3.096 10.877 ( -1.787 1.787 1.787) 3.096 11.233 ( 1.885 -1.885 -1.885) 3.266 11.233 ( 1.885 -1.885 -1.885) 3.266 11.291 ( 32.218 -32.218 -32.218) 55.803 11.356 ( 3.149 -3.149 -3.149) 5.455 12.994 ( -7.695 7.695 7.695) 13.327 12.994 ( -7.695 7.695 7.695) 13.327 13.284 ( -0.151 0.151 0.151) 0.262 13.284 ( -0.151 0.151 0.151) 0.262 14.005 ( 4.533 -4.533 -4.533) 7.852 14.005 ( 4.533 -4.533 -4.533) 7.852 15.561 ( -2.172 2.172 2.172) 3.763 15.561 ( -2.172 2.172 2.172) 3.763 15.594 ( -6.354 6.354 6.354) 11.005 15.778 ( 4.056 -4.056 -4.056) 7.025 15.778 ( 4.056 -4.056 -4.056) 7.025 16.212 ( 9.525 -9.525 -9.525) 16.499 18.486 ( -5.131 5.131 5.131) 8.887 18.624 ( 0.596 -0.596 -0.596) 1.032 18.624 ( 0.596 -0.596 -0.596) 1.032 18.923 ( 1.878 -1.878 -1.878) 3.252 18.923 ( 1.878 -1.878 -1.878) 3.252 20.097 ( -4.826 4.826 4.826) 8.359 22.210 ( 4.005 -4.005 -4.005) 6.936 22.811 ( -0.595 0.595 0.595) 1.031 22.897 ( 0.276 -0.276 -0.276) 0.479 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.000 0.000 0.000) 0.000 2.294 ( -0.000 0.000 0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 4.093 ( -0.000 0.000 0.000) 0.000 4.661 ( -0.000 0.000 0.000) 0.000 5.916 ( -0.000 0.000 0.000) 0.000 5.916 ( -0.000 0.000 0.000) 0.000 7.052 ( -0.000 0.000 0.000) 0.000 8.183 ( -0.000 0.000 0.000) 0.000 8.183 ( -0.000 0.000 0.000) 0.000 9.292 ( 0.000 -0.000 -0.000) 0.000 9.310 ( -0.000 0.000 0.000) 0.000 9.310 ( -0.000 0.000 0.000) 0.000 9.725 ( -0.000 0.000 0.000) 0.000 10.422 ( -0.000 0.000 0.000) 0.000 10.922 ( -0.000 0.000 0.000) 0.000 10.922 ( -0.000 0.000 0.000) 0.000 11.186 ( -0.000 0.000 0.000) 0.000 11.186 ( -0.000 0.000 0.000) 0.000 11.294 ( -0.000 0.000 0.000) 0.000 13.181 ( -0.000 0.000 0.000) 0.000 13.181 ( -0.000 0.000 0.000) 0.000 13.245 ( 0.000 -0.000 -0.000) 0.000 13.245 ( 0.000 -0.000 -0.000) 0.000 13.915 ( -0.000 0.000 0.000) 0.000 13.915 ( -0.000 0.000 0.000) 0.000 15.650 ( 0.000 -0.000 -0.000) 0.000 15.650 ( 0.000 -0.000 -0.000) 0.000 15.655 ( -0.000 0.000 0.000) 0.000 15.655 ( -0.000 0.000 0.000) 0.000 15.773 ( -0.000 0.000 0.000) 0.000 15.974 ( -0.000 0.000 0.000) 0.000 18.582 ( -0.000 0.000 0.000) 0.000 18.616 ( -0.000 0.000 0.000) 0.000 18.616 ( -0.000 0.000 0.000) 0.000 18.885 ( -0.000 0.000 0.000) 0.000 18.885 ( -0.000 0.000 0.000) 0.000 20.186 ( -0.000 0.000 0.000) 0.000 22.134 ( -0.000 0.000 0.000) 0.000 22.824 ( -0.000 0.000 0.000) 0.000 22.890 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -0.000 0.000 39.973) 39.973 0.993 ( -0.000 0.000 39.973) 39.973 1.606 ( -0.000 0.000 64.656) 64.656 4.019 ( 0.000 -0.000 -7.551) 7.551 4.019 ( 0.000 -0.000 -7.551) 7.551 4.096 ( 0.000 -0.000 -1.287) 1.287 5.390 ( -0.000 0.000 12.324) 12.324 5.390 ( -0.000 0.000 12.324) 12.324 5.548 ( -0.000 0.000 10.780) 10.780 7.402 ( -0.000 0.000 3.031) 3.031 7.422 ( -0.000 0.000 5.416) 5.416 7.422 ( -0.000 0.000 5.416) 5.416 8.578 ( -0.000 0.000 0.372) 0.372 8.730 ( -0.000 0.000 12.318) 12.318 8.730 ( -0.000 0.000 12.318) 12.318 10.755 ( 0.000 -0.000 -1.922) 1.922 10.816 ( -0.000 0.000 2.364) 2.364 11.321 ( 0.000 -0.000 -13.264) 13.264 11.700 ( 0.000 -0.000 -2.355) 2.355 11.700 ( 0.000 -0.000 -2.355) 2.355 11.807 ( -0.000 0.000 11.654) 11.654 12.187 ( -0.000 0.000 22.763) 22.763 13.060 ( -0.000 0.000 1.165) 1.165 13.060 ( -0.000 0.000 1.165) 1.165 14.176 ( 0.000 -0.000 -11.544) 11.544 14.176 ( 0.000 -0.000 -11.544) 11.544 14.315 ( 0.000 -0.000 -0.451) 0.451 14.693 ( 0.000 -0.000 -3.805) 3.805 15.753 ( -0.000 0.000 7.945) 7.945 15.753 ( -0.000 0.000 7.945) 7.945 16.128 ( 0.000 -0.000 -5.506) 5.506 16.174 ( 0.000 -0.000 -1.776) 1.776 17.479 ( 0.000 -0.000 -16.003) 16.003 17.722 ( -0.000 0.000 4.522) 4.522 18.786 ( 0.000 -0.000 -7.507) 7.507 18.786 ( 0.000 -0.000 -7.507) 7.507 19.133 ( -0.000 0.000 4.093) 4.093 19.133 ( -0.000 0.000 4.093) 4.093 19.159 ( -0.000 0.000 15.145) 15.145 22.664 ( 0.000 -0.000 -11.350) 11.350 22.715 ( 0.000 -0.000 -1.286) 1.286 22.891 ( -0.000 0.000 0.340) 0.340 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 1.558 -1.558 38.048) 38.112 1.497 ( -3.660 3.660 34.359) 34.746 2.677 ( -23.270 23.270 45.377) 56.054 3.881 ( 2.795 -2.795 -9.553) 10.338 3.954 ( 0.461 -0.461 -6.738) 6.770 4.078 ( -2.179 2.179 -2.005) 3.676 5.513 ( 0.587 -0.587 14.430) 14.453 5.576 ( -1.444 1.444 14.714) 14.855 5.927 ( -14.999 14.999 18.206) 27.953 7.316 ( 5.823 -5.823 2.688) 8.663 7.565 ( -4.034 4.034 10.169) 11.659 7.658 ( -6.732 6.732 12.487) 15.703 8.637 ( -4.595 4.595 -0.379) 6.509 8.914 ( -1.176 1.176 15.237) 15.327 8.955 ( -4.487 4.487 15.024) 16.309 10.742 ( -1.141 1.141 -2.499) 2.975 10.837 ( 0.120 -0.120 1.224) 1.236 11.198 ( -1.801 1.801 -10.426) 10.732 11.544 ( 7.173 -7.173 1.599) 10.269 11.640 ( 2.022 -2.022 -3.584) 4.585 12.113 ( -9.262 9.262 10.408) 16.730 12.495 ( -2.040 2.040 23.751) 23.926 13.090 ( -1.200 1.200 -2.149) 2.738 13.091 ( -1.798 1.798 0.177) 2.549 13.675 ( 20.540 -20.540 -11.962) 31.414 14.037 ( -2.091 2.091 -16.266) 16.533 14.393 ( -3.110 3.110 0.369) 4.414 14.845 ( -13.416 13.416 -10.077) 21.483 15.684 ( 12.612 -12.612 11.666) 21.312 15.825 ( 3.885 -3.885 12.658) 13.799 16.030 ( 1.383 -1.383 -8.253) 8.482 16.124 ( 1.792 -1.792 -2.624) 3.647 17.191 ( 9.090 -9.090 -12.241) 17.751 17.833 ( -5.635 5.635 4.588) 9.196 18.696 ( 0.358 -0.358 -6.356) 6.377 18.823 ( -7.441 7.441 -8.474) 13.511 18.994 ( 9.335 -9.335 5.324) 14.235 19.143 ( 1.874 -1.874 1.210) 2.914 19.476 ( -6.814 6.814 13.858) 16.879 22.539 ( -1.431 1.431 -14.777) 14.915 22.699 ( -0.964 0.964 -2.433) 2.789 22.896 ( -0.144 0.144 0.113) 0.233 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -1.805 1.805 31.520) 31.624 1.949 ( -3.150 3.150 27.052) 27.417 3.540 ( -14.102 14.102 14.740) 24.800 3.673 ( 4.465 -4.465 -9.995) 11.823 3.841 ( 4.141 -4.141 3.626) 6.888 4.185 ( -7.808 7.808 0.148) 11.043 5.713 ( -1.715 1.715 15.630) 15.817 5.780 ( -1.199 1.199 13.090) 13.200 6.676 ( -27.125 27.125 21.736) 44.090 7.214 ( 5.206 -5.206 2.747) 7.858 7.848 ( -5.775 5.775 17.846) 19.626 7.988 ( -4.632 4.632 17.390) 18.583 8.783 ( -8.729 8.729 -1.279) 12.411 9.122 ( -1.167 1.167 13.897) 13.995 9.269 ( -6.387 6.387 14.651) 17.212 10.751 ( -2.148 2.148 -2.270) 3.792 10.839 ( -0.415 0.415 -1.118) 1.263 11.154 ( -3.368 3.368 -7.943) 9.262 11.416 ( 5.111 -5.111 0.764) 7.268 11.524 ( 3.356 -3.356 -4.728) 6.699 12.465 ( -9.459 9.459 9.783) 16.572 12.706 ( 21.993 -21.993 -24.659) 39.691 12.827 ( -2.237 2.237 22.301) 22.524 13.142 ( -3.314 3.314 -2.027) 5.106 13.339 ( 3.177 -3.177 8.061) 9.229 13.890 ( -2.899 2.899 -17.824) 18.290 14.413 ( 2.499 -2.499 -0.668) 3.597 15.004 ( -12.813 12.813 -16.853) 24.746 15.546 ( 9.092 -9.092 12.792) 18.137 15.861 ( 3.152 -3.152 -5.378) 6.985 15.890 ( 5.429 -5.429 11.627) 13.933 16.037 ( 3.067 -3.067 -1.447) 4.573 16.816 ( 13.132 -13.132 -4.493) 19.107 18.071 ( -9.390 9.390 3.088) 13.634 18.626 ( 0.057 -0.057 -4.306) 4.307 18.826 ( 4.017 -4.017 0.565) 5.709 18.903 ( -1.113 1.113 -2.135) 2.653 19.076 ( 3.085 -3.085 -1.984) 4.793 19.793 ( -6.826 6.826 11.153) 14.751 22.369 ( 0.744 -0.744 -14.536) 14.574 22.706 ( -2.645 2.645 -3.813) 5.341 22.897 ( -0.130 0.130 -0.492) 0.525 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -1.309 1.309 26.039) 26.104 2.273 ( -0.718 0.718 18.637) 18.665 3.455 ( 4.073 -4.073 -8.005) 9.862 3.572 ( 5.632 -5.632 -2.462) 8.336 3.990 ( -3.873 3.873 4.557) 7.125 4.433 ( -8.544 8.544 4.072) 12.751 5.926 ( 0.300 -0.300 9.191) 9.201 5.932 ( 0.169 -0.169 16.660) 16.661 7.139 ( 4.007 -4.007 3.228) 6.522 7.585 ( -28.780 28.780 6.804) 41.265 8.220 ( 0.700 -0.700 11.836) 11.877 8.330 ( -11.308 11.308 35.347) 38.796 9.027 ( -10.575 10.575 2.248) 15.123 9.273 ( -0.453 0.453 6.722) 6.753 9.574 ( -5.229 5.229 11.721) 13.858 10.798 ( -3.386 3.386 -0.790) 4.853 10.836 ( -1.870 1.870 -4.007) 4.801 11.146 ( -2.893 2.893 -6.731) 7.877 11.298 ( 4.474 -4.474 -2.722) 6.887 11.380 ( 3.376 -3.376 -5.179) 7.044 11.741 ( 30.509 -30.509 -23.092) 48.937 12.814 ( -8.775 8.775 8.866) 15.251 13.077 ( -3.149 3.149 4.810) 6.556 13.227 ( -1.753 1.753 9.050) 9.384 13.409 ( 1.503 -1.503 8.905) 9.155 13.775 ( -3.699 3.699 -13.561) 14.535 14.234 ( 9.430 -9.430 -3.954) 13.910 15.072 ( -12.507 12.507 -19.766) 26.524 15.573 ( -0.424 0.424 5.146) 5.181 15.662 ( 2.225 -2.225 -13.220) 13.590 15.941 ( 7.501 -7.501 19.138) 21.881 15.984 ( 3.524 -3.524 8.403) 9.770 16.474 ( 14.243 -14.243 1.817) 20.225 18.301 ( -8.010 8.010 -1.282) 11.401 18.595 ( -0.614 0.614 -2.098) 2.270 18.764 ( 3.227 -3.227 5.165) 6.892 18.902 ( -0.308 0.308 -1.288) 1.360 18.964 ( 2.797 -2.797 -4.275) 5.824 20.046 ( -5.071 5.071 6.775) 9.866 22.182 ( 0.695 -0.695 -12.636) 12.675 22.729 ( -3.155 3.155 -4.242) 6.157 22.890 ( -0.077 0.077 -1.121) 1.126 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 4.314 -4.314 6.266) 8.746 2.477 ( 2.806 -2.806 22.085) 22.438 3.338 ( 0.250 -0.250 -1.013) 1.073 3.423 ( 5.104 -5.104 1.330) 7.340 4.069 ( -1.346 1.346 -0.466) 1.960 4.600 ( -3.683 3.683 -1.681) 5.473 5.978 ( 2.431 -2.431 4.776) 5.885 6.077 ( 4.670 -4.670 16.626) 17.890 7.101 ( 2.640 -2.640 3.670) 5.235 8.071 ( -11.186 11.186 0.194) 15.821 8.241 ( 3.655 -3.655 1.360) 5.345 9.110 ( -11.319 11.319 7.004) 17.473 9.273 ( -5.155 5.155 4.695) 8.671 9.301 ( -3.371 3.371 7.503) 8.889 9.754 ( -0.424 0.424 5.541) 5.574 10.705 ( 16.002 -16.002 -6.213) 23.468 10.883 ( -3.155 3.155 0.420) 4.482 10.902 ( 4.346 -4.346 -5.723) 8.398 11.135 ( -2.424 2.424 -4.430) 5.601 11.237 ( 4.121 -4.121 1.765) 6.089 11.266 ( 0.711 -0.711 -4.212) 4.330 13.066 ( -5.682 5.682 3.414) 8.731 13.112 ( -2.029 2.029 -6.991) 7.557 13.390 ( 2.378 -2.378 15.282) 15.648 13.431 ( 5.745 -5.745 7.762) 11.236 13.771 ( -6.633 6.633 -6.219) 11.254 13.952 ( 6.767 -6.767 -7.251) 12.007 15.171 ( -14.189 14.189 -16.202) 25.791 15.465 ( 0.548 -0.548 -13.677) 13.699 15.615 ( -3.250 3.250 -4.725) 6.592 15.975 ( 7.839 -7.839 17.024) 20.316 16.091 ( 2.929 -2.929 14.883) 15.448 16.186 ( 13.508 -13.508 10.964) 22.026 18.395 ( -4.516 4.516 -7.568) 9.903 18.601 ( -0.979 0.979 -0.495) 1.470 18.784 ( 2.632 -2.632 7.491) 8.365 18.865 ( 0.573 -0.573 -4.491) 4.563 18.900 ( 0.256 -0.256 1.753) 1.790 20.179 ( -1.414 1.414 1.999) 2.828 22.067 ( -2.207 2.207 -8.420) 8.980 22.748 ( -2.808 2.808 -4.833) 6.255 22.880 ( -0.317 0.317 -1.085) 1.174 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 9.277 -9.277 -4.835) 13.982 2.545 ( 12.322 -12.322 18.397) 25.340 3.410 ( -1.182 1.182 5.118) 5.385 3.418 ( -3.909 3.909 5.330) 7.679 4.054 ( 1.022 -1.022 -2.896) 3.237 4.564 ( 2.104 -2.104 -7.478) 8.048 5.923 ( 4.764 -4.764 0.522) 6.758 6.098 ( 9.266 -9.266 14.740) 19.723 7.101 ( 1.154 -1.154 3.906) 4.233 8.101 ( 5.114 -5.114 -6.371) 9.638 8.154 ( 5.480 -5.480 -7.598) 10.853 8.696 ( 13.666 -13.666 -29.764) 35.488 9.295 ( 13.835 -13.835 -0.565) 19.574 9.348 ( 2.840 -2.840 3.375) 5.246 9.708 ( 5.907 -5.907 -1.804) 8.546 10.786 ( -3.699 3.699 -3.617) 6.360 10.909 ( 0.596 -0.596 -0.939) 1.262 11.015 ( -16.956 16.956 20.658) 31.651 11.192 ( -3.958 3.958 0.508) 5.621 11.253 ( -2.381 2.381 12.141) 12.599 11.276 ( -4.335 4.335 -1.280) 6.263 12.996 ( 4.969 -4.969 -7.257) 10.102 13.161 ( -2.007 2.007 -2.659) 3.889 13.305 ( 10.090 -10.090 4.217) 14.879 13.435 ( 4.966 -4.966 7.311) 10.138 13.791 ( -1.434 1.434 -9.389) 9.606 13.977 ( -10.955 10.955 5.081) 16.304 15.309 ( -0.641 0.641 -13.456) 13.487 15.361 ( -13.712 13.712 -8.605) 21.215 15.658 ( -3.868 3.868 -1.688) 5.725 15.878 ( 11.329 -11.329 0.042) 16.022 15.984 ( 5.622 -5.622 12.279) 14.628 16.358 ( 2.266 -2.266 26.541) 26.734 18.352 ( -1.926 1.926 -12.425) 12.720 18.625 ( -1.031 1.031 0.858) 1.692 18.772 ( 4.794 -4.794 6.043) 9.082 18.842 ( -2.375 2.375 -3.340) 4.737 18.949 ( -0.832 0.832 4.653) 4.800 20.155 ( 3.375 -3.375 -1.997) 5.174 22.100 ( -6.198 6.198 -3.091) 9.295 22.743 ( -2.078 2.078 -5.666) 6.383 22.883 ( -0.720 0.720 -0.498) 1.133 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 12.458 -12.458 -9.488) 20.011 2.349 ( 20.444 -20.444 15.828) 32.961 3.558 ( -4.550 4.550 3.837) 7.492 3.608 ( -5.766 5.766 5.823) 10.020 3.926 ( 7.105 -7.105 -4.015) 10.821 4.343 ( 5.747 -5.747 -10.966) 13.649 5.769 ( 6.730 -6.730 -2.886) 9.946 5.993 ( 12.521 -12.521 11.747) 21.249 7.139 ( -0.404 0.404 3.969) 4.010 7.364 ( 26.046 -26.046 -37.183) 52.338 7.869 ( 5.807 -5.807 -9.453) 12.523 8.335 ( 15.586 -15.586 10.809) 24.550 8.950 ( 6.118 -6.118 -12.792) 15.443 9.240 ( 8.249 -8.249 1.995) 11.835 9.466 ( 9.871 -9.871 -5.356) 14.951 10.759 ( -1.261 1.261 -4.726) 5.051 10.876 ( 1.210 -1.210 0.040) 1.712 11.207 ( -1.876 1.876 -1.828) 3.222 11.292 ( -3.092 3.092 1.582) 4.650 11.411 ( -5.908 5.908 1.433) 8.477 12.081 ( -26.416 26.416 30.584) 48.280 12.719 ( 9.731 -9.731 -8.259) 16.050 13.012 ( 13.450 -13.450 2.320) 19.162 13.204 ( -1.176 1.176 -2.709) 3.178 13.358 ( 5.569 -5.569 1.962) 8.116 13.768 ( -8.110 8.110 -14.486) 18.477 14.348 ( -8.144 8.144 15.058) 18.958 15.165 ( -2.501 2.501 -15.761) 16.153 15.511 ( 4.561 -4.561 0.623) 6.481 15.684 ( -4.370 4.370 -2.798) 6.785 15.773 ( -3.482 3.482 3.032) 5.782 16.016 ( 1.426 -1.426 7.285) 7.559 16.639 ( -1.133 1.133 23.170) 23.225 18.187 ( 1.438 -1.438 -15.887) 16.016 18.681 ( -1.744 1.744 3.239) 4.071 18.742 ( 3.324 -3.324 6.587) 8.092 18.879 ( -3.664 3.664 -3.479) 6.241 19.023 ( -0.963 0.963 3.111) 3.396 19.984 ( 7.816 -7.816 -3.515) 11.599 22.266 ( -8.252 8.252 0.605) 11.686 22.720 ( -1.857 1.857 -5.737) 6.310 22.895 ( -0.515 0.515 -0.242) 0.768 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 15.664 -15.664 -9.454) 24.086 1.968 ( 25.586 -25.586 12.277) 38.210 3.312 ( 23.285 -23.285 -16.119) 36.663 3.811 ( -6.235 6.235 3.583) 9.517 3.863 ( -1.741 1.741 10.535) 10.818 4.130 ( 0.826 -0.826 -10.338) 10.404 5.556 ( 7.259 -7.259 -3.575) 10.870 5.796 ( 13.848 -13.848 8.416) 21.316 6.393 ( 22.556 -22.556 -23.007) 39.330 7.212 ( -1.800 1.800 3.578) 4.391 7.628 ( 5.449 -5.449 -7.467) 10.730 8.004 ( 19.071 -19.071 5.503) 27.527 8.744 ( 1.471 -1.471 -8.077) 8.341 9.031 ( 10.138 -10.138 0.612) 14.351 9.151 ( 11.213 -11.213 -4.034) 16.363 10.750 ( -1.233 1.233 -2.132) 2.754 10.853 ( 1.279 -1.279 0.660) 1.925 11.229 ( -2.476 2.476 -1.778) 3.928 11.380 ( -2.628 2.628 2.041) 4.240 11.561 ( -4.670 4.670 1.937) 6.883 12.374 ( 10.655 -10.655 -7.282) 16.735 12.681 ( 14.958 -14.958 1.225) 21.189 12.918 ( -16.712 16.712 7.459) 24.783 13.238 ( 5.089 -5.089 -0.055) 7.197 13.295 ( -6.078 6.078 16.717) 18.797 13.816 ( -13.041 13.041 -20.365) 27.474 14.586 ( 5.181 -5.181 13.288) 15.174 15.149 ( -12.464 12.464 -12.116) 21.389 15.287 ( 9.789 -9.789 -1.429) 13.917 15.806 ( 0.365 -0.365 6.950) 6.969 15.929 ( -7.142 7.142 0.421) 10.109 16.080 ( -1.273 1.273 3.224) 3.692 16.971 ( -6.996 6.996 15.896) 18.724 17.939 ( 3.344 -3.344 -14.031) 14.807 18.783 ( 0.539 -0.539 7.894) 7.930 18.784 ( -2.358 2.358 5.593) 6.511 18.916 ( -3.476 3.476 -4.986) 7.002 19.043 ( -0.314 0.314 -3.256) 3.286 19.720 ( 11.118 -11.118 -1.797) 15.825 22.478 ( -7.723 7.723 2.086) 11.119 22.700 ( -1.813 1.813 -4.753) 5.401 22.899 ( -0.033 0.033 -0.150) 0.157 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 18.599 -18.599 -0.000) 26.303 1.407 ( 28.364 -28.364 -0.000) 40.113 2.374 ( 42.234 -42.234 -0.000) 59.727 3.974 ( -5.356 5.356 0.000) 7.575 4.033 ( -2.754 2.754 0.000) 3.894 4.045 ( -2.033 2.033 0.000) 2.875 5.372 ( 5.694 -5.694 -0.000) 8.052 5.539 ( 11.827 -11.827 -0.000) 16.725 5.805 ( 15.146 -15.146 -0.000) 21.419 7.293 ( -2.455 2.455 0.000) 3.472 7.461 ( 4.040 -4.040 -0.000) 5.714 7.644 ( 12.611 -12.611 -0.000) 17.834 8.651 ( 2.426 -2.426 -0.000) 3.431 8.801 ( 8.725 -8.725 -0.000) 12.339 8.863 ( 10.447 -10.447 -0.000) 14.774 10.762 ( -0.789 0.789 0.000) 1.116 10.824 ( 1.494 -1.494 -0.000) 2.113 11.306 ( -5.099 5.099 0.000) 7.211 11.470 ( -3.483 3.483 0.000) 4.926 11.666 ( -2.852 2.852 0.000) 4.033 12.074 ( 9.723 -9.723 -0.000) 13.750 12.328 ( 14.816 -14.816 -0.000) 20.953 13.060 ( -0.612 0.612 0.000) 0.865 13.130 ( 3.672 -3.672 -0.000) 5.194 13.871 ( -14.161 14.161 0.000) 20.026 13.908 ( -14.873 14.873 0.000) 21.033 14.487 ( 6.879 -6.879 -0.000) 9.729 15.049 ( 9.009 -9.009 -0.000) 12.740 15.394 ( -11.171 11.171 0.000) 15.798 15.801 ( 4.116 -4.116 -0.000) 5.820 16.080 ( -4.978 4.978 0.000) 7.040 16.140 ( -1.894 1.894 0.000) 2.678 17.310 ( -11.683 11.683 0.000) 16.523 17.757 ( 3.307 -3.307 -0.000) 4.677 18.875 ( -1.432 1.432 0.000) 2.026 18.899 ( -1.650 1.650 0.000) 2.334 18.936 ( -3.142 3.142 0.000) 4.444 18.973 ( 1.260 -1.260 -0.000) 1.781 19.433 ( 12.087 -12.087 -0.000) 17.094 22.662 ( -5.786 5.786 0.000) 8.182 22.700 ( -1.206 1.206 0.000) 1.705 22.895 ( 0.258 -0.258 -0.000) 0.365 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -0.000 0.000 33.085) 33.085 1.870 ( -0.000 0.000 33.085) 33.085 2.998 ( -0.000 0.000 50.112) 50.112 3.792 ( 0.000 -0.000 -10.766) 10.766 3.792 ( 0.000 -0.000 -10.766) 10.766 4.080 ( -0.000 0.000 0.493) 0.493 5.750 ( -0.000 0.000 16.168) 16.168 5.750 ( -0.000 0.000 16.168) 16.168 5.970 ( -0.000 0.000 25.641) 25.641 7.513 ( -0.000 0.000 6.392) 6.392 7.672 ( -0.000 0.000 16.589) 16.589 7.672 ( -0.000 0.000 16.589) 16.589 8.581 ( 0.000 -0.000 -0.460) 0.460 9.103 ( -0.000 0.000 17.791) 17.791 9.103 ( -0.000 0.000 17.791) 17.791 10.695 ( 0.000 -0.000 -2.831) 2.831 10.830 ( 0.000 -0.000 -2.683) 2.683 11.054 ( 0.000 -0.000 -9.338) 9.338 11.615 ( 0.000 -0.000 -4.773) 4.773 11.615 ( 0.000 -0.000 -4.773) 4.773 12.191 ( -0.000 0.000 19.717) 19.717 12.772 ( -0.000 0.000 26.036) 26.036 13.047 ( 0.000 -0.000 -4.739) 4.739 13.047 ( 0.000 -0.000 -4.739) 4.739 13.819 ( 0.000 -0.000 -15.837) 15.837 13.819 ( 0.000 -0.000 -15.837) 15.837 14.266 ( 0.000 -0.000 -4.475) 4.475 14.582 ( 0.000 -0.000 -4.770) 4.770 15.933 ( 0.000 -0.000 -10.834) 10.834 16.040 ( -0.000 0.000 15.988) 15.988 16.040 ( -0.000 0.000 15.988) 15.988 16.092 ( 0.000 -0.000 -6.085) 6.085 17.143 ( 0.000 -0.000 -8.548) 8.548 17.872 ( -0.000 0.000 7.716) 7.716 18.628 ( 0.000 -0.000 -5.476) 5.476 18.628 ( 0.000 -0.000 -5.476) 5.476 19.160 ( 0.000 -0.000 -2.290) 2.290 19.160 ( 0.000 -0.000 -2.290) 2.290 19.543 ( -0.000 0.000 15.835) 15.835 22.273 ( 0.000 -0.000 -21.060) 21.060 22.675 ( 0.000 -0.000 -1.842) 1.842 22.894 ( 0.000 -0.000 -0.289) 0.289 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 0.772 -0.772 31.329) 31.348 2.243 ( -0.405 0.405 27.464) 27.470 3.506 ( -2.191 2.191 13.898) 14.239 3.633 ( 2.414 -2.414 -10.537) 11.076 3.844 ( -9.342 9.342 7.103) 15.000 4.083 ( 0.104 -0.104 2.453) 2.458 5.934 ( 0.040 -0.040 13.858) 13.858 5.936 ( 0.036 -0.036 18.941) 18.941 6.472 ( -12.271 12.271 28.438) 33.315 7.453 ( 8.506 -8.506 8.617) 14.798 7.974 ( -4.869 4.869 24.631) 25.575 8.064 ( -8.396 8.396 22.025) 25.022 8.608 ( -3.727 3.727 -2.211) 5.716 9.304 ( 1.039 -1.039 16.375) 16.441 9.353 ( -2.893 2.893 17.427) 17.900 10.679 ( -1.387 1.387 -2.487) 3.167 10.773 ( -0.677 0.677 -7.923) 7.981 10.983 ( -2.539 2.539 -7.746) 8.538 11.506 ( 3.460 -3.460 -4.333) 6.536 11.527 ( 1.995 -1.995 -5.805) 6.455 12.480 ( -3.516 3.516 18.493) 19.150 12.824 ( 10.193 -10.193 -20.426) 25.000 12.950 ( -1.621 1.621 -12.038) 12.254 13.112 ( -1.929 1.929 23.861) 24.016 13.531 ( 6.706 -6.706 0.533) 9.499 13.672 ( -0.822 0.822 -10.193) 10.259 14.324 ( -6.854 6.854 -6.903) 11.900 14.584 ( -4.934 4.934 -9.854) 12.074 15.770 ( 1.544 -1.544 -13.399) 13.576 15.909 ( 8.004 -8.004 -5.615) 12.635 16.149 ( 5.393 -5.393 15.975) 17.702 16.214 ( 3.123 -3.123 19.511) 20.005 17.047 ( 6.080 -6.080 2.436) 8.937 17.970 ( -2.347 2.347 6.163) 7.000 18.573 ( -0.233 0.233 -3.926) 3.940 18.676 ( -6.728 6.728 -3.797) 10.245 19.031 ( 5.434 -5.434 -2.722) 8.153 19.088 ( 1.735 -1.735 -5.990) 6.473 19.791 ( -4.768 4.768 12.397) 14.112 22.062 ( -4.443 4.443 -24.279) 25.079 22.652 ( 0.069 -0.069 -1.598) 1.601 22.886 ( -0.027 0.027 -1.086) 1.087 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 1.345 -1.345 19.924) 20.015 2.572 ( 1.480 -1.480 29.118) 29.193 3.445 ( 3.236 -3.236 -8.288) 9.468 3.562 ( -2.072 2.072 -5.224) 5.990 4.036 ( 1.583 -1.583 6.913) 7.267 4.279 ( -8.725 8.725 6.743) 14.061 6.065 ( 1.085 -1.085 9.969) 10.086 6.203 ( -0.593 0.593 23.440) 23.455 7.134 ( -17.799 17.799 18.365) 31.159 7.359 ( 8.148 -8.148 9.290) 14.801 8.392 ( 1.451 -1.451 11.191) 11.377 8.506 ( -9.899 9.899 35.421) 38.087 8.801 ( -12.112 12.112 7.449) 18.679 9.395 ( 4.246 -4.246 6.928) 9.168 9.629 ( -3.556 3.556 14.630) 15.470 10.692 ( -2.717 2.717 -11.234) 11.873 10.709 ( -3.017 3.017 -0.982) 4.378 10.975 ( -3.780 3.780 -7.134) 8.914 11.360 ( 4.287 -4.287 -5.248) 8.019 11.391 ( 3.128 -3.128 -6.310) 7.706 12.109 ( 21.870 -21.870 -22.827) 38.440 12.804 ( -4.246 4.246 15.436) 16.563 12.836 ( -6.423 6.423 -20.249) 22.193 13.440 ( -0.489 0.489 24.531) 24.540 13.541 ( 0.167 -0.167 8.484) 8.488 13.609 ( -0.841 0.841 -4.263) 4.426 14.346 ( 2.825 -2.825 -2.770) 4.862 14.542 ( -9.236 9.236 -21.101) 24.816 15.548 ( 2.301 -2.301 -15.439) 15.778 15.640 ( 5.641 -5.641 -8.911) 11.961 16.249 ( 4.833 -4.833 22.240) 23.267 16.348 ( 6.213 -6.213 21.001) 22.765 16.877 ( 13.547 -13.547 8.617) 21.007 18.126 ( -5.837 5.837 0.734) 8.288 18.550 ( -0.886 0.886 -2.195) 2.527 18.788 ( -3.902 3.902 -0.029) 5.518 18.915 ( 1.582 -1.582 -0.701) 2.344 18.948 ( 2.239 -2.239 -8.640) 9.202 20.027 ( -4.110 4.110 8.717) 10.477 21.893 ( -5.777 5.777 -24.188) 25.530 22.642 ( -0.791 0.791 -1.468) 1.845 22.869 ( -0.095 0.095 -1.967) 1.971 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 6.158 -6.158 8.644) 12.271 2.850 ( 2.554 -2.554 25.464) 25.719 3.330 ( 0.417 -0.417 -1.592) 1.698 3.522 ( 1.479 -1.479 -2.027) 2.912 4.065 ( 0.920 -0.920 3.073) 3.337 4.479 ( -4.728 4.728 -0.380) 6.697 6.114 ( 2.867 -2.867 6.147) 7.364 6.479 ( 4.195 -4.195 27.866) 28.491 7.287 ( 6.981 -6.981 8.876) 13.276 7.695 ( -17.713 17.713 4.526) 25.455 8.349 ( 4.630 -4.630 -1.846) 6.803 9.111 ( 5.359 -5.359 2.026) 7.844 9.207 ( -8.375 8.375 13.361) 17.855 9.321 ( -8.054 8.054 19.126) 22.261 9.826 ( -0.611 0.611 8.024) 8.070 10.673 ( -5.171 5.171 -5.982) 9.448 10.802 ( -4.284 4.284 1.514) 6.245 10.984 ( -4.009 4.009 -6.427) 8.570 11.088 ( 12.671 -12.671 -13.512) 22.443 11.243 ( 2.496 -2.496 -6.337) 7.254 11.467 ( 13.076 -13.076 -1.368) 18.542 12.829 ( -11.184 11.184 -15.466) 22.121 13.027 ( -2.340 2.340 6.707) 7.478 13.595 ( -1.391 1.391 -2.077) 2.860 13.632 ( 1.763 -1.763 8.264) 8.632 13.687 ( 3.083 -3.083 20.202) 20.667 14.082 ( 11.613 -11.613 -6.354) 17.610 14.623 ( -15.300 15.300 -15.718) 26.744 15.317 ( 1.070 -1.070 -15.203) 15.278 15.472 ( -1.265 1.265 -9.709) 9.872 16.400 ( 9.450 -9.450 18.478) 22.805 16.402 ( 6.939 -6.939 18.217) 20.692 16.663 ( 12.652 -12.652 16.005) 24.006 18.206 ( -3.862 3.862 -7.391) 9.190 18.562 ( -1.503 1.503 -0.832) 2.283 18.803 ( 0.691 -0.691 -8.568) 8.623 18.873 ( -1.495 1.495 4.729) 5.180 18.928 ( -0.580 0.580 2.000) 2.162 20.180 ( -1.629 1.629 5.040) 5.542 21.783 ( -7.629 7.629 -19.857) 22.599 22.648 ( -1.242 1.242 -1.962) 2.633 22.850 ( -0.528 0.528 -2.143) 2.269 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 10.986 -10.986 -0.487) 15.544 3.034 ( 6.590 -6.590 21.401) 23.341 3.387 ( -3.183 3.183 3.657) 5.800 3.470 ( 1.584 -1.584 1.430) 2.657 4.055 ( 1.478 -1.478 -0.211) 2.100 4.501 ( -0.211 0.211 -5.532) 5.540 6.072 ( 5.249 -5.249 2.838) 7.948 6.626 ( 12.099 -12.099 28.434) 33.186 7.236 ( 5.168 -5.168 6.888) 10.043 8.097 ( -11.778 11.778 1.341) 16.711 8.168 ( 6.077 -6.077 -6.108) 10.544 8.511 ( 14.550 -14.550 -36.881) 42.233 9.454 ( -0.333 0.333 9.821) 9.833 9.709 ( 9.698 -9.698 13.955) 19.566 9.821 ( 4.482 -4.482 -0.864) 6.397 10.686 ( 1.441 -1.441 -9.864) 10.072 10.879 ( -9.672 9.672 9.185) 16.476 10.896 ( -1.049 1.049 0.617) 1.606 11.052 ( -6.560 6.560 -1.863) 9.462 11.162 ( -2.115 2.115 -4.375) 5.300 11.403 ( 0.212 -0.212 14.326) 14.330 12.941 ( -6.085 6.085 -5.952) 10.463 13.050 ( -0.333 0.333 -6.735) 6.752 13.618 ( 6.613 -6.613 5.212) 10.706 13.627 ( -0.801 0.801 0.540) 1.256 13.758 ( 8.823 -8.823 -4.713) 13.338 13.795 ( -0.159 0.159 10.207) 10.209 14.882 ( -17.683 17.683 -7.539) 26.119 15.158 ( -0.789 0.789 -11.075) 11.132 15.475 ( -6.510 6.510 -5.755) 10.858 16.202 ( 14.747 -14.747 2.399) 20.993 16.335 ( 10.991 -10.991 12.072) 19.681 16.786 ( 4.748 -4.748 27.883) 28.680 18.151 ( -2.267 2.267 -13.106) 13.493 18.597 ( -1.794 1.794 0.166) 2.543 18.734 ( -2.089 2.089 -5.671) 6.394 18.921 ( 2.474 -2.474 3.492) 4.943 18.987 ( -1.122 1.122 4.891) 5.142 20.215 ( 2.095 -2.095 1.588) 3.362 21.810 ( -10.746 10.746 -11.851) 19.272 22.645 ( -0.916 0.916 -2.971) 3.241 22.850 ( -1.192 1.192 -1.182) 2.060 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 13.692 -13.692 -2.609) 19.538 2.981 ( 15.600 -15.600 13.515) 25.872 3.515 ( -2.685 2.685 1.896) 4.244 3.530 ( -5.041 5.041 2.914) 7.702 4.001 ( 2.098 -2.098 -0.310) 2.983 4.363 ( 5.289 -5.289 -7.226) 10.400 5.934 ( 7.680 -7.680 0.284) 10.865 6.573 ( 17.911 -17.911 22.678) 33.999 7.207 ( 2.492 -2.492 3.661) 5.082 7.540 ( 23.421 -23.421 -31.280) 45.558 7.939 ( 6.992 -6.992 -5.240) 11.191 8.450 ( -10.507 10.507 0.054) 14.859 9.285 ( 26.012 -26.012 -0.182) 36.788 9.466 ( 6.639 -6.639 5.933) 11.107 9.625 ( 8.089 -8.089 -4.977) 12.475 10.659 ( -2.971 2.971 -3.688) 5.591 10.889 ( 0.468 -0.468 -0.506) 0.833 11.128 ( -4.486 4.486 -0.241) 6.348 11.206 ( -5.109 5.109 0.566) 7.248 11.245 ( -7.453 7.453 -1.046) 10.592 11.887 ( -17.932 17.932 23.666) 34.687 12.878 ( 6.906 -6.906 -2.484) 10.077 12.985 ( -5.699 5.699 -10.894) 13.552 13.401 ( 14.448 -14.448 2.874) 20.633 13.546 ( 7.533 -7.533 2.113) 10.861 13.589 ( 1.922 -1.922 -4.890) 5.594 14.114 ( -17.607 17.607 4.572) 25.317 15.053 ( 1.898 -1.898 -6.652) 7.173 15.254 ( -17.247 17.247 -1.547) 24.439 15.621 ( -8.352 8.352 -0.950) 11.850 15.866 ( 13.777 -13.777 -0.502) 19.490 16.199 ( 7.989 -7.989 5.006) 12.358 16.976 ( 4.424 -4.424 20.461) 21.396 18.019 ( -0.355 0.355 -13.115) 13.125 18.661 ( -2.616 2.616 2.117) 4.262 18.749 ( -3.345 3.345 -3.744) 6.033 18.882 ( 3.211 -3.211 2.767) 5.317 19.048 ( 0.109 -0.109 2.495) 2.500 20.126 ( 5.745 -5.745 -0.182) 8.127 21.998 ( -12.216 12.216 -3.983) 17.730 22.629 ( -0.883 0.883 -2.722) 2.994 22.872 ( -1.163 1.163 -0.332) 1.678 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 15.606 -15.606 -0.000) 22.070 2.621 ( 21.527 -21.527 -0.000) 30.444 3.539 ( 3.439 -3.439 -0.000) 4.864 3.683 ( -6.108 6.108 0.000) 8.639 3.987 ( -0.071 0.071 0.000) 0.101 4.111 ( 9.331 -9.331 -0.000) 13.196 5.733 ( 8.684 -8.684 -0.000) 12.282 6.283 ( 18.863 -18.863 -0.000) 26.676 6.756 ( 23.033 -23.033 -0.000) 32.574 7.205 ( -0.367 0.367 0.000) 0.519 7.735 ( 6.998 -6.998 -0.000) 9.897 8.617 ( 26.962 -26.962 -0.000) 38.129 8.650 ( -4.612 4.612 0.000) 6.522 9.292 ( 10.562 -10.562 -0.000) 14.937 9.375 ( 9.584 -9.584 -0.000) 13.553 10.697 ( -1.994 1.994 0.000) 2.820 10.877 ( 0.522 -0.522 -0.000) 0.738 11.179 ( -1.291 1.291 0.000) 1.826 11.311 ( -3.733 3.733 0.000) 5.279 11.427 ( -7.219 7.219 0.000) 10.209 12.537 ( -21.207 21.207 0.000) 29.991 12.619 ( 12.058 -12.058 -0.000) 17.052 13.054 ( 14.607 -14.607 -0.000) 20.658 13.158 ( -12.982 12.982 0.000) 18.359 13.381 ( 6.775 -6.775 -0.000) 9.581 13.510 ( 0.754 -0.754 -0.000) 1.066 14.624 ( -20.103 20.103 0.000) 28.430 14.884 ( 7.698 -7.698 -0.000) 10.887 15.547 ( 12.194 -12.194 -0.000) 17.245 15.626 ( -13.644 13.644 0.000) 19.295 15.808 ( -6.475 6.475 0.000) 9.157 16.105 ( 2.232 -2.232 -0.000) 3.156 17.029 ( 1.447 -1.447 -0.000) 2.047 17.906 ( 2.019 -2.019 -0.000) 2.856 18.764 ( -3.660 3.660 0.000) 5.175 18.790 ( -2.817 2.817 0.000) 3.984 18.851 ( 1.107 -1.107 -0.000) 1.565 19.040 ( 1.288 -1.288 -0.000) 1.822 19.950 ( 8.732 -8.732 -0.000) 12.348 22.260 ( -10.953 10.953 0.000) 15.490 22.635 ( -1.234 1.234 0.000) 1.745 22.891 ( -0.587 0.587 0.000) 0.830 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( -0.000 0.000 23.407) 23.407 2.547 ( -0.000 0.000 23.407) 23.407 3.539 ( 0.000 -0.000 -9.779) 9.779 3.539 ( 0.000 -0.000 -9.779) 9.779 3.917 ( -0.000 0.000 26.655) 26.655 4.137 ( -0.000 0.000 4.306) 4.306 6.088 ( -0.000 0.000 11.218) 11.218 6.088 ( -0.000 0.000 11.218) 11.218 6.799 ( -0.000 0.000 43.267) 43.267 7.704 ( -0.000 0.000 9.472) 9.472 8.232 ( -0.000 0.000 29.857) 29.857 8.232 ( -0.000 0.000 29.857) 29.857 8.541 ( 0.000 -0.000 -3.166) 3.166 9.528 ( -0.000 0.000 16.961) 16.961 9.528 ( -0.000 0.000 16.961) 16.961 10.620 ( 0.000 -0.000 -16.087) 16.087 10.634 ( 0.000 -0.000 -2.025) 2.025 10.866 ( 0.000 -0.000 -6.606) 6.606 11.476 ( 0.000 -0.000 -6.660) 6.660 11.476 ( 0.000 -0.000 -6.660) 6.660 12.674 ( 0.000 -0.000 -26.577) 26.577 12.674 ( 0.000 -0.000 -26.577) 26.577 12.694 ( -0.000 0.000 21.186) 21.186 13.411 ( -0.000 0.000 27.226) 27.226 13.598 ( 0.000 -0.000 -2.048) 2.048 13.598 ( 0.000 -0.000 -2.048) 2.048 14.078 ( 0.000 -0.000 -11.174) 11.174 14.511 ( 0.000 -0.000 -0.097) 0.097 15.615 ( 0.000 -0.000 -15.814) 15.814 15.840 ( 0.000 -0.000 -14.746) 14.746 16.499 ( -0.000 0.000 21.978) 21.978 16.499 ( -0.000 0.000 21.978) 21.978 17.188 ( -0.000 0.000 12.141) 12.141 18.063 ( -0.000 0.000 7.561) 7.561 18.528 ( 0.000 -0.000 -3.001) 3.001 18.528 ( 0.000 -0.000 -3.001) 3.001 19.013 ( 0.000 -0.000 -9.947) 9.947 19.013 ( 0.000 -0.000 -9.947) 9.947 19.885 ( -0.000 0.000 12.696) 12.696 21.690 ( 0.000 -0.000 -27.088) 27.088 22.640 ( 0.000 -0.000 -0.850) 0.850 22.869 ( 0.000 -0.000 -1.937) 1.937 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( 1.316 -1.316 17.062) 17.163 2.846 ( -3.210 3.210 19.691) 20.208 3.411 ( 1.721 -1.721 -7.449) 7.836 3.439 ( -1.085 1.085 -6.901) 7.070 4.169 ( 1.860 -1.860 7.173) 7.640 4.228 ( -4.093 4.093 10.974) 12.407 6.193 ( 0.665 -0.665 7.671) 7.729 6.292 ( -7.078 7.078 10.037) 14.175 7.329 ( 0.919 -0.919 42.627) 42.647 7.706 ( 8.420 -8.420 12.117) 16.989 8.483 ( 0.913 -0.913 -3.875) 4.085 8.710 ( -7.677 7.677 35.373) 37.002 8.733 ( -8.715 8.715 28.376) 30.937 9.626 ( 6.925 -6.925 7.933) 12.603 9.739 ( -1.806 1.806 13.806) 14.040 10.432 ( -3.981 3.981 -19.494) 20.290 10.638 ( -1.924 1.924 -0.625) 2.792 10.822 ( -2.254 2.254 -5.925) 6.728 11.368 ( 2.332 -2.332 -6.700) 7.468 11.373 ( 1.819 -1.819 -6.618) 7.100 12.192 ( 10.352 -10.352 -28.477) 32.020 12.382 ( -5.121 5.121 -29.863) 30.728 12.951 ( -1.026 1.026 17.839) 17.898 13.592 ( 0.294 -0.294 0.799) 0.901 13.601 ( -0.933 0.933 3.661) 3.892 13.740 ( -0.272 0.272 26.502) 26.505 14.037 ( -8.039 8.039 -15.672) 19.362 14.492 ( 3.942 -3.942 3.102) 6.380 15.395 ( 1.398 -1.398 -17.960) 18.069 15.597 ( 3.904 -3.904 -16.796) 17.681 16.688 ( 5.723 -5.723 25.230) 26.497 16.726 ( 3.576 -3.576 22.449) 23.012 17.289 ( 8.225 -8.225 15.603) 19.461 18.079 ( 1.469 -1.469 1.779) 2.735 18.506 ( -0.650 0.650 -1.851) 2.067 18.639 ( -8.235 8.235 0.428) 11.654 18.862 ( 1.082 -1.082 -12.479) 12.572 18.876 ( -0.222 0.222 -9.385) 9.391 20.063 ( -2.550 2.550 10.676) 11.269 21.427 ( -5.314 5.314 -27.839) 28.836 22.633 ( 0.172 -0.172 0.315) 0.398 22.839 ( 0.020 -0.020 -2.850) 2.850 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( 5.544 -5.544 7.463) 10.824 3.126 ( -1.444 1.444 16.559) 16.685 3.320 ( 0.328 -0.328 -1.672) 1.735 3.436 ( -3.943 3.943 -4.385) 7.094 4.179 ( 3.306 -3.306 5.264) 7.040 4.394 ( -3.069 3.069 2.326) 4.924 6.236 ( 1.836 -1.836 4.488) 5.185 6.661 ( -12.276 12.276 12.114) 21.170 7.631 ( 10.193 -10.193 12.424) 19.031 7.708 ( 4.660 -4.660 31.750) 32.427 8.376 ( 2.155 -2.155 -7.473) 8.071 9.240 ( -6.680 6.680 23.081) 24.940 9.290 ( 15.195 -15.195 -18.745) 28.516 9.399 ( -12.185 12.185 36.543) 40.402 9.901 ( -0.577 0.577 6.258) 6.311 10.420 ( -8.491 8.491 -8.770) 14.870 10.723 ( -4.381 4.381 2.487) 6.676 10.821 ( -3.371 3.371 -5.319) 7.142 11.174 ( 7.367 -7.367 -9.904) 14.375 11.235 ( 3.324 -3.324 -6.377) 7.922 11.658 ( 9.105 -9.105 -14.150) 19.132 12.283 ( -13.882 13.882 -21.884) 29.400 13.125 ( 1.718 -1.718 10.456) 10.735 13.589 ( 0.804 -0.804 0.774) 1.376 13.687 ( -1.333 1.333 1.380) 2.336 14.023 ( 2.535 -2.535 23.435) 23.708 14.075 ( -11.869 11.869 -14.592) 22.241 14.384 ( 9.844 -9.844 6.767) 15.479 15.142 ( 0.837 -0.837 -18.272) 18.310 15.324 ( 1.153 -1.153 -15.015) 15.103 16.834 ( 8.495 -8.495 21.226) 24.390 16.836 ( 8.194 -8.194 18.276) 21.640 17.168 ( 13.461 -13.461 16.249) 25.028 18.045 ( -0.996 0.996 -8.915) 9.025 18.515 ( -1.419 1.419 -0.902) 2.200 18.695 ( 0.245 -0.245 -11.190) 11.195 18.836 ( -5.658 5.658 3.168) 8.606 18.869 ( -4.718 4.718 -2.062) 6.983 20.232 ( -1.133 1.133 9.144) 9.284 21.287 ( -9.851 9.851 -24.732) 28.386 22.638 ( 0.320 -0.320 1.102) 1.191 22.806 ( -0.452 0.452 -3.117) 3.182 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 10.145 -10.145 0.665) 14.363 3.309 ( -0.324 0.324 11.588) 11.598 3.355 ( -2.278 2.278 1.779) 3.680 3.474 ( -1.023 1.023 -1.940) 2.420 4.135 ( 3.879 -3.879 1.914) 5.809 4.443 ( -0.925 0.925 -1.584) 2.054 6.210 ( 3.643 -3.643 1.931) 5.502 7.110 ( -7.540 7.540 18.760) 21.579 7.510 ( 9.981 -9.981 7.499) 15.983 7.892 ( 2.209 -2.209 15.900) 16.204 8.219 ( 3.938 -3.938 -5.901) 8.114 8.551 ( 19.154 -19.154 -31.617) 41.634 9.570 ( -2.194 2.194 14.059) 14.397 9.883 ( 2.959 -2.959 -3.731) 5.606 10.020 ( -4.030 4.030 25.867) 26.488 10.522 ( -5.415 5.415 -12.607) 14.751 10.840 ( 4.799 -4.799 -3.634) 7.698 10.870 ( -4.227 4.227 -1.694) 6.213 10.890 ( -5.162 5.162 4.847) 8.763 11.079 ( 1.961 -1.961 -7.117) 7.638 11.511 ( -0.851 0.851 2.927) 3.165 12.525 ( -19.387 19.387 -7.679) 28.472 13.069 ( 6.948 -6.948 -1.957) 10.019 13.576 ( 0.227 -0.227 -0.046) 0.324 13.665 ( 0.593 -0.593 -2.977) 3.093 14.111 ( 9.137 -9.137 12.623) 18.064 14.113 ( 13.866 -13.866 6.839) 20.767 14.377 ( -16.658 16.658 -5.617) 24.218 14.983 ( -3.086 3.086 -10.660) 11.519 15.247 ( -5.728 5.728 -6.795) 10.573 16.627 ( 17.387 -17.387 3.704) 24.867 16.752 ( 12.459 -12.459 8.982) 19.777 17.223 ( 6.151 -6.151 23.345) 24.912 17.929 ( -2.442 2.442 -14.660) 15.061 18.548 ( -2.028 2.028 -0.449) 2.903 18.616 ( -2.027 2.027 -5.218) 5.953 18.956 ( -2.013 2.013 0.884) 2.981 18.987 ( -3.343 3.343 3.088) 5.646 20.303 ( 2.325 -2.325 4.474) 5.552 21.346 ( -14.377 14.377 -12.974) 24.119 22.632 ( 0.886 -0.886 0.144) 1.262 22.801 ( -1.532 1.532 -1.492) 2.631 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 12.641 -12.641 -0.000) 17.877 3.356 ( 8.315 -8.315 -0.000) 11.759 3.441 ( -3.808 3.808 0.000) 5.385 3.451 ( -3.028 3.028 0.000) 4.283 4.057 ( 3.064 -3.064 -0.000) 4.334 4.414 ( 2.163 -2.163 -0.000) 3.059 6.106 ( 6.050 -6.050 -0.000) 8.557 7.214 ( 15.349 -15.349 -0.000) 21.707 7.346 ( 6.954 -6.954 -0.000) 9.835 7.806 ( 19.727 -19.727 -0.000) 27.898 8.064 ( 5.969 -5.969 -0.000) 8.442 8.116 ( -13.467 13.467 0.000) 19.046 9.660 ( 3.264 -3.264 -0.000) 4.616 9.729 ( 5.446 -5.446 -0.000) 7.701 9.901 ( 22.517 -22.517 -0.000) 31.843 10.528 ( -5.780 5.780 0.000) 8.174 10.906 ( 1.176 -1.176 -0.000) 1.663 10.970 ( -8.625 8.625 0.000) 12.198 11.049 ( -6.788 6.788 0.000) 9.600 11.086 ( -5.704 5.704 0.000) 8.067 11.695 ( -10.505 10.505 0.000) 14.856 12.866 ( -8.874 8.874 0.000) 12.550 12.878 ( 4.078 -4.078 -0.000) 5.767 13.619 ( 1.972 -1.972 -0.000) 2.789 13.621 ( -4.009 4.009 0.000) 5.670 13.783 ( 15.538 -15.538 -0.000) 21.974 13.952 ( 6.103 -6.103 -0.000) 8.631 14.797 ( -19.399 19.399 0.000) 27.435 15.007 ( -2.554 2.554 0.000) 3.611 15.396 ( -8.955 8.955 0.000) 12.664 16.232 ( 16.589 -16.589 -0.000) 23.461 16.490 ( 12.839 -12.839 -0.000) 18.157 17.239 ( 5.818 -5.818 -0.000) 8.228 17.891 ( -2.680 2.680 0.000) 3.790 18.606 ( -2.876 2.876 0.000) 4.067 18.648 ( -2.889 2.889 0.000) 4.086 18.960 ( 1.858 -1.858 -0.000) 2.627 19.059 ( -1.018 1.018 0.000) 1.440 20.245 ( 4.115 -4.115 -0.000) 5.819 21.635 ( -15.008 15.008 0.000) 21.224 22.612 ( 0.464 -0.464 -0.000) 0.656 22.834 ( -1.706 1.706 0.000) 2.413 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( -0.000 0.000 11.893) 11.893 2.971 ( -0.000 0.000 11.893) 11.893 3.352 ( 0.000 -0.000 -5.430) 5.430 3.352 ( 0.000 -0.000 -5.430) 5.430 4.267 ( -0.000 0.000 5.928) 5.928 4.315 ( -0.000 0.000 8.264) 8.264 6.276 ( -0.000 0.000 4.808) 4.808 6.276 ( -0.000 0.000 4.808) 4.808 7.941 ( -0.000 0.000 50.293) 50.293 7.953 ( -0.000 0.000 11.045) 11.045 8.420 ( 0.000 -0.000 -7.062) 7.062 9.020 ( -0.000 0.000 33.637) 33.637 9.020 ( -0.000 0.000 33.637) 33.637 9.857 ( -0.000 0.000 9.083) 9.083 9.857 ( -0.000 0.000 9.083) 9.083 10.040 ( 0.000 -0.000 -32.504) 32.504 10.610 ( -0.000 0.000 0.206) 0.206 10.733 ( 0.000 -0.000 -4.643) 4.643 11.321 ( 0.000 -0.000 -5.388) 5.388 11.321 ( 0.000 -0.000 -5.388) 5.388 11.944 ( 0.000 -0.000 -30.775) 30.775 11.944 ( 0.000 -0.000 -30.775) 30.775 13.144 ( -0.000 0.000 15.983) 15.983 13.613 ( -0.000 0.000 1.609) 1.609 13.613 ( -0.000 0.000 1.609) 1.609 13.774 ( 0.000 -0.000 -13.260) 13.260 14.054 ( -0.000 0.000 26.386) 26.386 14.627 ( -0.000 0.000 10.406) 10.406 15.184 ( 0.000 -0.000 -20.260) 20.260 15.432 ( 0.000 -0.000 -18.717) 18.717 17.035 ( -0.000 0.000 21.191) 21.191 17.035 ( -0.000 0.000 21.191) 21.191 17.618 ( -0.000 0.000 20.937) 20.937 18.181 ( -0.000 0.000 0.927) 0.927 18.479 ( 0.000 -0.000 -1.257) 1.257 18.479 ( 0.000 -0.000 -1.257) 1.257 18.712 ( 0.000 -0.000 -13.992) 13.992 18.712 ( 0.000 -0.000 -13.992) 13.992 20.163 ( -0.000 0.000 11.515) 11.515 21.036 ( 0.000 -0.000 -26.409) 26.409 22.647 ( -0.000 0.000 1.600) 1.600 22.802 ( 0.000 -0.000 -3.543) 3.543 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 3.451 -3.451 4.528) 6.658 3.161 ( -6.115 6.115 6.599) 10.879 3.304 ( -0.076 0.076 -1.405) 1.409 3.318 ( -1.291 1.291 -2.650) 3.218 4.310 ( 2.276 -2.276 4.433) 5.478 4.380 ( -0.754 0.754 1.773) 2.069 6.308 ( 0.834 -0.834 2.226) 2.519 6.436 ( -9.770 9.770 2.649) 14.068 8.000 ( 7.244 -7.244 11.595) 15.472 8.304 ( 0.973 -0.973 -9.199) 9.302 8.403 ( 9.878 -9.878 45.307) 47.412 9.352 ( 12.042 -12.042 -25.731) 30.856 9.420 ( -2.515 2.515 23.257) 23.527 9.553 ( -7.505 7.505 23.062) 25.387 9.932 ( -0.621 0.621 0.733) 1.144 10.083 ( -9.593 9.593 -8.382) 15.947 10.656 ( -2.974 2.974 1.756) 4.558 10.707 ( -2.004 2.004 -3.211) 4.283 11.229 ( 4.326 -4.326 -3.732) 7.166 11.251 ( 2.440 -2.440 -2.626) 4.336 11.584 ( 2.497 -2.497 -18.009) 18.352 11.733 ( -9.707 9.707 -19.460) 23.815 13.313 ( 1.398 -1.398 12.549) 12.704 13.621 ( 0.687 -0.687 0.927) 1.343 13.636 ( -1.071 1.071 -6.604) 6.776 13.700 ( -6.861 6.861 -5.610) 11.207 14.353 ( 1.067 -1.067 24.561) 24.607 14.717 ( 5.966 -5.966 14.422) 16.709 14.921 ( 0.534 -0.534 -21.563) 21.576 15.167 ( 2.163 -2.163 -18.163) 18.419 17.193 ( 5.018 -5.018 13.465) 15.221 17.224 ( 3.480 -3.480 15.751) 16.502 17.675 ( 12.690 -12.690 15.231) 23.538 17.995 ( 7.303 -7.303 -9.615) 14.112 18.477 ( -0.833 0.833 -0.926) 1.498 18.564 ( -0.320 0.320 -9.342) 9.353 18.651 ( -9.712 9.712 -2.535) 13.967 18.684 ( -8.290 8.290 -2.064) 11.904 20.337 ( -1.410 1.410 13.344) 13.493 20.804 ( -5.756 5.756 -22.680) 24.097 22.671 ( 0.306 -0.306 2.699) 2.734 22.757 ( -0.140 0.140 -3.715) 3.720 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( 7.589 -7.589 -0.000) 10.733 3.321 ( -1.382 1.382 0.000) 1.954 3.335 ( -1.753 1.753 0.000) 2.480 3.374 ( -6.409 6.409 0.000) 9.064 4.252 ( 4.324 -4.324 -0.000) 6.115 4.413 ( -1.168 1.168 0.000) 1.651 6.288 ( 1.980 -1.980 -0.000) 2.800 6.791 ( -17.863 17.863 0.000) 25.262 7.836 ( 12.031 -12.031 -0.000) 17.014 8.228 ( 0.643 -0.643 -0.000) 0.910 8.528 ( 18.658 -18.658 -0.000) 26.386 8.610 ( 14.341 -14.341 -0.000) 20.281 9.623 ( -2.403 2.403 0.000) 3.399 9.906 ( 1.761 -1.761 -0.000) 2.491 10.072 ( -12.964 12.964 0.000) 18.334 10.180 ( -7.870 7.870 0.000) 11.130 10.745 ( -3.984 3.984 0.000) 5.635 10.796 ( -5.727 5.727 0.000) 8.099 11.007 ( 10.112 -10.112 -0.000) 14.300 11.132 ( 5.116 -5.116 -0.000) 7.235 11.480 ( -0.964 0.964 0.000) 1.364 11.984 ( -19.311 19.311 0.000) 27.310 13.270 ( 8.106 -8.106 -0.000) 11.464 13.602 ( 1.267 -1.267 -0.000) 1.791 13.622 ( -1.955 1.955 0.000) 2.765 13.936 ( -14.627 14.627 0.000) 20.686 14.436 ( 8.797 -8.797 -0.000) 12.441 14.548 ( 15.380 -15.380 -0.000) 21.750 14.791 ( -4.919 4.919 0.000) 6.957 15.073 ( -4.135 4.135 0.000) 5.848 17.074 ( 16.304 -16.304 -0.000) 23.057 17.090 ( 10.207 -10.207 -0.000) 14.435 17.607 ( 10.088 -10.088 -0.000) 14.267 17.730 ( -1.453 1.453 0.000) 2.055 18.497 ( -1.647 1.647 0.000) 2.330 18.536 ( -1.618 1.618 0.000) 2.289 18.845 ( -7.420 7.420 0.000) 10.493 18.886 ( -6.828 6.828 0.000) 9.656 20.411 ( 3.100 -3.100 -0.000) 4.385 20.897 ( -14.405 14.405 0.000) 20.372 22.669 ( 1.513 -1.513 -0.000) 2.140 22.751 ( -1.501 1.501 0.000) 2.123 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( 0.000 -0.000 -0.000) 0.000 3.109 ( 0.000 -0.000 -0.000) 0.000 3.291 ( 0.000 -0.000 -0.000) 0.000 3.291 ( 0.000 -0.000 -0.000) 0.000 4.375 ( 0.000 -0.000 -2.066) 2.066 4.375 ( -0.000 0.000 2.066) 2.066 6.331 ( -0.000 0.000 0.000) 0.000 6.331 ( -0.000 0.000 0.000) 0.000 8.211 ( 0.000 -0.000 -10.197) 10.197 8.211 ( -0.000 0.000 10.197) 10.197 9.100 ( 0.000 -0.000 -45.346) 45.346 9.100 ( -0.000 0.000 45.346) 45.346 9.567 ( -0.000 0.000 0.000) 0.000 9.567 ( -0.000 0.000 0.000) 0.000 9.909 ( -0.000 0.000 0.000) 0.000 9.909 ( -0.000 0.000 0.000) 0.000 10.645 ( 0.000 -0.000 -2.652) 2.652 10.645 ( -0.000 0.000 2.652) 2.652 11.278 ( -0.000 0.000 0.000) 0.000 11.278 ( -0.000 0.000 0.000) 0.000 11.468 ( -0.000 0.000 0.000) 0.000 11.468 ( -0.000 0.000 0.000) 0.000 13.471 ( 0.000 -0.000 -12.430) 12.430 13.471 ( -0.000 0.000 12.430) 12.430 13.636 ( -0.000 0.000 0.000) 0.000 13.636 ( -0.000 0.000 0.000) 0.000 14.656 ( 0.000 -0.000 -23.910) 23.910 14.656 ( -0.000 0.000 23.910) 23.910 14.982 ( 0.000 -0.000 -18.129) 18.129 14.982 ( -0.000 0.000 18.129) 18.129 17.345 ( -0.000 0.000 0.000) 0.000 17.345 ( -0.000 0.000 0.000) 0.000 18.047 ( 0.000 -0.000 -12.750) 12.750 18.047 ( -0.000 0.000 12.750) 12.750 18.456 ( 0.000 -0.000 -0.000) 0.000 18.456 ( 0.000 -0.000 -0.000) 0.000 18.499 ( -0.000 0.000 0.000) 0.000 18.499 ( -0.000 0.000 0.000) 0.000 20.497 ( 0.000 -0.000 -17.941) 17.941 20.497 ( -0.000 0.000 17.941) 17.941 22.712 ( 0.000 -0.000 -3.600) 3.600 22.712 ( -0.000 0.000 3.600) 3.600 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.000 -8.238 35.300) 36.249 2.116 ( -0.000 18.468 28.668) 34.102 3.273 ( -0.000 16.516 28.505) 32.944 3.777 ( 0.000 -1.732 -9.846) 9.997 3.911 ( -0.000 7.739 -3.779) 8.613 4.035 ( 0.000 -3.069 0.985) 3.223 5.652 ( -0.000 -1.976 16.381) 16.500 5.895 ( -0.000 11.948 16.305) 20.213 6.254 ( -0.000 18.052 22.651) 28.965 7.316 ( 0.000 -7.993 4.736) 9.290 7.667 ( -0.000 0.213 14.393) 14.395 8.032 ( -0.000 21.444 20.449) 29.631 8.648 ( -0.000 3.785 -1.960) 4.262 9.126 ( -0.000 2.914 16.278) 16.537 9.180 ( -0.000 6.199 15.238) 16.450 10.714 ( 0.000 0.700 -2.609) 2.701 10.840 ( 0.000 1.243 -1.932) 2.297 11.108 ( 0.000 4.028 -8.532) 9.435 11.485 ( 0.000 -8.428 0.172) 8.430 11.565 ( 0.000 -4.107 -5.521) 6.881 12.336 ( -0.000 10.458 14.291) 17.709 12.818 ( -0.000 4.930 23.684) 24.192 12.942 ( 0.000 -10.434 -12.242) 16.085 13.142 ( -0.000 6.702 -6.041) 9.023 13.583 ( 0.000 -15.185 -7.811) 17.076 13.601 ( 0.000 -9.459 -7.818) 12.272 14.552 ( -0.000 16.594 -2.768) 16.824 14.756 ( 0.000 8.578 -16.947) 18.995 15.692 ( 0.000 -21.220 21.142) 29.955 15.884 ( 0.000 -5.729 -10.387) 11.863 15.929 ( 0.000 -5.859 1.564) 6.064 16.115 ( -0.000 -0.118 3.699) 3.701 17.075 ( 0.000 -4.212 -4.940) 6.492 17.868 ( -0.000 0.633 5.484) 5.520 18.699 ( 0.000 5.103 -6.046) 7.911 18.755 ( -0.000 6.077 -5.832) 8.423 19.003 ( 0.000 -8.986 1.964) 9.198 19.065 ( 0.000 -5.044 0.325) 5.055 19.716 ( -0.000 10.410 11.555) 15.553 22.352 ( 0.000 2.603 -19.172) 19.348 22.663 ( 0.000 -0.969 -1.686) 1.945 22.895 ( 0.000 0.074 -0.421) 0.428 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -4.757 -5.168 30.031) 30.841 2.563 ( 11.892 17.521 22.623) 30.987 3.537 ( -1.097 0.073 -4.225) 4.366 3.626 ( 1.652 -0.950 -6.607) 6.876 3.970 ( 4.066 0.887 7.224) 8.337 4.189 ( -10.702 8.564 6.148) 15.022 5.850 ( -1.603 -0.591 16.228) 16.317 6.166 ( 12.285 14.326 16.022) 24.756 6.915 ( -22.333 22.987 18.825) 37.169 7.272 ( 4.852 -4.818 8.059) 10.569 7.927 ( -10.385 -2.697 20.823) 23.425 8.481 ( 10.962 13.513 14.536) 22.673 8.757 ( -11.748 12.014 6.610) 18.057 9.322 ( 3.454 3.568 11.846) 12.845 9.457 ( -4.453 5.797 13.819) 15.633 10.700 ( -2.699 -0.405 -2.711) 3.847 10.827 ( -0.059 3.637 -4.629) 5.887 11.080 ( -1.837 4.662 -7.598) 9.102 11.376 ( 2.022 -6.975 -1.377) 7.392 11.423 ( 0.406 -6.432 -6.415) 9.093 12.393 ( 20.182 -21.669 -23.086) 37.548 12.654 ( -3.963 9.041 12.447) 15.886 13.024 ( -2.616 3.348 -10.879) 11.679 13.188 ( -0.941 4.169 19.143) 19.614 13.450 ( 2.045 -0.170 8.779) 9.016 13.594 ( -8.989 -3.273 -3.667) 10.245 14.459 ( 9.565 -4.336 -12.072) 16.001 14.786 ( -10.897 13.371 -14.466) 22.512 15.621 ( 2.794 -11.162 -7.240) 13.595 15.723 ( 3.892 -4.158 0.356) 5.706 15.860 ( -6.066 -11.446 9.206) 15.892 16.182 ( 4.758 -2.408 14.092) 15.067 16.931 ( 17.730 -1.541 3.821) 18.202 18.011 ( -12.426 0.890 2.435) 12.693 18.653 ( 4.395 4.187 -4.057) 7.301 18.782 ( -3.979 0.390 -3.245) 5.150 18.904 ( 3.203 -4.383 1.823) 5.726 19.028 ( 0.536 -0.322 -2.965) 3.030 19.961 ( -1.520 7.948 8.955) 12.070 22.146 ( -2.473 -0.192 -19.810) 19.965 22.647 ( -2.283 -0.408 -1.856) 2.970 22.886 ( -0.151 -0.166 -1.233) 1.253 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -3.464 -3.394 23.693) 24.184 2.791 ( 17.074 11.702 14.932) 25.524 3.411 ( 4.790 0.533 -4.801) 6.803 3.531 ( 2.215 -4.668 -2.224) 5.625 4.029 ( -0.904 0.772 3.025) 3.251 4.447 ( -8.142 4.804 2.310) 9.732 6.024 ( 1.313 -0.824 12.859) 12.952 6.338 ( 16.166 10.043 16.640) 25.281 7.211 ( 4.936 -2.387 6.538) 8.532 7.683 ( -19.024 24.947 5.583) 31.866 8.279 ( -3.823 -4.765 14.283) 15.535 8.558 ( -18.403 -6.466 10.560) 22.181 9.281 ( 0.077 22.961 21.937) 31.756 9.378 ( 7.562 3.567 0.326) 8.368 9.715 ( -3.310 3.976 10.134) 11.378 10.706 ( -5.570 -0.638 -3.289) 6.501 10.835 ( -1.164 5.097 -3.816) 6.473 11.052 ( -2.359 0.665 -8.637) 8.978 11.204 ( 3.839 -8.300 -8.416) 12.429 11.278 ( 0.460 -6.315 -4.860) 7.982 11.596 ( 27.212 -17.485 -10.787) 34.096 12.884 ( -8.779 4.013 -3.641) 10.317 13.038 ( -4.761 6.944 -1.184) 8.502 13.462 ( 3.155 2.479 18.740) 19.164 13.561 ( 3.459 2.489 10.383) 11.223 13.629 ( -4.656 2.060 -3.098) 5.960 14.103 ( 5.714 -15.849 -8.138) 18.710 14.873 ( -9.291 14.632 -18.954) 25.684 15.357 ( -4.855 -12.979 -11.776) 18.185 15.588 ( -0.640 -1.635 -9.740) 9.897 16.022 ( -0.657 -3.988 20.154) 20.555 16.281 ( 8.306 -2.715 21.144) 22.879 16.715 ( 25.883 -0.138 5.875) 26.542 18.179 ( -12.894 -0.153 -2.314) 13.101 18.607 ( 1.717 1.553 -2.980) 3.773 18.787 ( -4.195 -2.192 -2.450) 5.329 18.875 ( 2.872 0.079 3.590) 4.598 18.978 ( 3.968 2.148 -2.195) 5.018 20.139 ( -1.098 4.416 5.438) 7.090 21.958 ( -6.390 -1.477 -17.452) 18.644 22.658 ( -3.476 0.166 -2.302) 4.172 22.868 ( -0.543 -0.303 -1.784) 1.889 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 9.452 0.000 9.452) 13.367 2.818 ( 13.366 -0.000 13.366) 18.903 3.375 ( 2.336 -0.000 2.336) 3.304 3.452 ( 1.922 0.000 1.922) 2.718 4.060 ( 0.217 0.000 0.217) 0.307 4.538 ( -3.779 0.000 -3.779) 5.344 6.089 ( 7.045 0.000 7.045) 9.964 6.403 ( 17.190 -0.000 17.190) 24.310 7.204 ( 7.406 0.000 7.406) 10.473 8.072 ( -4.933 -0.000 -4.933) 6.977 8.179 ( -3.797 0.000 -3.797) 5.369 8.926 ( -4.615 0.000 -4.615) 6.527 9.254 ( -1.610 -0.000 -1.610) 2.276 9.639 ( 12.964 -0.000 12.964) 18.334 9.827 ( 3.026 0.000 3.026) 4.279 10.754 ( 2.966 0.000 2.966) 4.195 10.799 ( -4.015 0.000 -4.015) 5.678 10.875 ( -1.340 0.000 -1.340) 1.895 11.070 ( -4.703 0.000 -4.703) 6.651 11.181 ( -2.521 0.000 -2.521) 3.565 11.333 ( 7.109 0.000 7.109) 10.053 12.930 ( -10.426 0.000 -10.426) 14.744 13.134 ( 0.905 0.000 0.905) 1.280 13.568 ( 7.848 0.000 7.848) 11.098 13.634 ( 8.856 0.000 8.856) 12.524 13.673 ( -4.240 0.000 -4.240) 5.996 13.875 ( 2.511 0.000 2.511) 3.552 14.909 ( -15.943 -0.000 -15.943) 22.547 15.218 ( -9.213 0.000 -9.213) 13.029 15.518 ( -6.960 -0.000 -6.960) 9.843 16.142 ( 10.639 0.000 10.639) 15.046 16.421 ( 17.320 0.000 17.320) 24.494 16.504 ( 16.246 0.000 16.246) 22.975 18.241 ( -7.875 0.000 -7.875) 11.137 18.588 ( -1.239 0.000 -1.239) 1.752 18.776 ( -4.210 0.000 -4.210) 5.954 18.898 ( 4.406 0.000 4.406) 6.232 18.945 ( 1.872 0.000 1.872) 2.648 20.207 ( 1.618 0.000 1.618) 2.288 21.878 ( -12.253 0.000 -12.253) 17.328 22.668 ( -3.095 0.000 -3.095) 4.377 22.857 ( -1.376 0.000 -1.376) 1.945 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -0.000 -7.461 28.331) 29.297 2.708 ( -0.000 12.301 20.177) 23.631 3.472 ( 0.000 -1.453 -5.865) 6.042 3.547 ( 0.000 0.308 -8.702) 8.708 4.101 ( -0.000 -2.681 4.588) 5.314 4.102 ( -0.000 10.495 14.470) 17.876 6.069 ( -0.000 -1.518 16.195) 16.266 6.232 ( -0.000 12.304 10.899) 16.437 6.891 ( -0.000 7.877 31.041) 32.025 7.527 ( -0.000 -7.589 13.100) 15.139 8.180 ( -0.000 -3.685 28.346) 28.585 8.560 ( 0.000 -0.187 -5.540) 5.543 8.630 ( -0.000 25.535 29.318) 38.879 9.498 ( -0.000 -1.394 13.078) 13.152 9.549 ( -0.000 1.831 14.917) 15.029 10.635 ( 0.000 0.614 -7.935) 7.958 10.689 ( 0.000 4.712 -6.899) 8.355 10.924 ( 0.000 4.231 -7.048) 8.220 11.412 ( 0.000 -5.319 -7.086) 8.860 11.427 ( 0.000 -4.147 -4.801) 6.344 12.473 ( 0.000 -15.176 -24.382) 28.719 12.638 ( 0.000 0.237 -12.858) 12.860 12.808 ( -0.000 6.220 4.733) 7.816 13.434 ( -0.000 1.813 25.818) 25.882 13.557 ( -0.000 -1.104 1.997) 2.282 13.567 ( -0.000 -1.374 3.654) 3.903 14.329 ( -0.000 17.135 -15.073) 22.821 14.467 ( 0.000 -5.184 -5.872) 7.833 15.564 ( 0.000 -5.286 -15.804) 16.665 15.738 ( 0.000 -7.222 -14.085) 15.829 16.244 ( -0.000 -16.281 24.852) 29.710 16.475 ( -0.000 -2.603 22.424) 22.575 17.140 ( -0.000 -2.568 9.305) 9.653 17.984 ( 0.000 -3.434 3.399) 4.831 18.593 ( -0.000 4.464 -3.160) 5.469 18.673 ( -0.000 6.101 -1.186) 6.215 18.960 ( 0.000 -3.317 -5.321) 6.271 18.976 ( 0.000 -0.999 -7.510) 7.576 19.977 ( -0.000 6.503 10.306) 12.186 21.795 ( 0.000 6.243 -26.555) 27.279 22.632 ( 0.000 -0.610 -0.656) 0.896 22.867 ( 0.000 -0.126 -2.021) 2.025 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 0.306 -5.752 23.783) 24.470 2.988 ( 7.386 8.213 12.291) 16.525 3.385 ( 1.491 1.123 -5.251) 5.573 3.486 ( -2.589 1.313 -5.154) 5.915 4.113 ( 2.506 -2.458 5.905) 6.870 4.345 ( -5.013 4.720 4.605) 8.283 6.222 ( 4.636 1.330 12.179) 13.099 6.524 ( -0.448 12.284 13.519) 18.272 7.266 ( -7.963 -1.380 13.391) 15.641 7.644 ( 11.981 4.872 22.320) 25.797 8.413 ( 0.917 -6.342 -6.093) 8.843 8.612 ( -19.702 -7.328 28.754) 35.619 9.292 ( 0.609 25.029 27.768) 37.388 9.479 ( 10.978 -2.278 -1.542) 11.317 9.766 ( -4.462 1.354 11.126) 12.063 10.570 ( -2.518 5.814 -8.703) 10.765 10.711 ( -2.481 3.986 -1.475) 4.921 10.895 ( -2.369 2.625 -7.853) 8.613 11.234 ( 1.468 -8.364 -8.292) 11.869 11.299 ( 1.726 -5.075 -6.235) 8.223 11.898 ( 18.012 -12.959 -17.052) 27.985 12.490 ( -14.375 4.882 -23.495) 27.973 13.030 ( 0.945 5.529 13.033) 14.189 13.586 ( 0.677 0.314 1.396) 1.583 13.637 ( -1.340 1.916 6.707) 7.103 13.751 ( 1.580 0.522 23.081) 23.141 14.290 ( 4.735 -12.749 0.638) 13.615 14.353 ( -5.984 16.253 -20.202) 26.610 15.281 ( -1.682 -9.541 -16.904) 19.484 15.476 ( 0.410 -4.391 -14.926) 15.563 16.387 ( -0.346 -11.695 25.100) 27.692 16.694 ( 5.964 -3.019 26.039) 26.884 17.092 ( 17.662 -4.769 7.879) 19.919 18.023 ( -9.652 -2.398 -2.407) 10.233 18.569 ( 2.433 2.333 -3.572) 4.911 18.720 ( -5.159 -2.438 -3.948) 6.938 18.898 ( 1.488 3.133 -1.748) 3.884 18.928 ( 0.288 5.359 -3.065) 6.180 20.161 ( 0.066 4.831 8.505) 9.782 21.584 ( -6.403 5.188 -25.975) 27.251 22.627 ( -0.411 -0.292 0.303) 0.588 22.837 ( -0.361 -0.188 -2.796) 2.825 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 14.108 -0.526 8.027) 16.240 3.073 ( 0.495 -3.464 12.617) 13.093 3.393 ( 1.361 5.099 1.514) 5.491 3.480 ( -1.483 -1.141 -1.613) 2.471 4.114 ( 3.476 -1.625 3.892) 5.465 4.448 ( -3.743 1.188 -1.738) 4.294 6.268 ( 10.338 2.989 6.409) 12.525 6.804 ( 2.259 -1.843 21.365) 21.563 7.411 ( 1.715 -0.411 7.943) 8.136 7.832 ( 0.647 9.237 7.063) 11.645 8.198 ( -0.369 -12.486 -7.676) 14.661 8.996 ( 11.851 -5.921 -2.472) 13.477 9.220 ( -9.232 -1.955 6.029) 11.198 9.841 ( -0.634 8.679 13.476) 16.041 9.911 ( 5.539 6.635 12.776) 15.426 10.640 ( -5.075 8.140 -2.237) 9.850 10.791 ( -3.323 -2.914 -2.193) 4.934 10.843 ( -3.604 -1.384 -4.685) 6.070 10.960 ( 2.769 -4.940 -9.529) 11.084 11.140 ( 0.137 -3.496 -6.476) 7.360 11.536 ( 10.486 -1.755 2.519) 10.926 12.546 ( -20.413 6.165 -15.960) 26.635 13.163 ( 6.066 4.367 4.951) 8.966 13.575 ( 0.462 -0.584 -0.609) 0.961 13.710 ( 1.207 1.116 0.174) 1.653 13.902 ( 6.981 -7.649 14.766) 18.035 14.119 ( 14.073 -4.705 10.265) 18.044 14.442 ( -16.287 11.854 -14.130) 24.605 15.036 ( -7.432 -7.026 -13.937) 17.287 15.319 ( -6.244 0.504 -11.543) 13.133 16.486 ( 9.196 -8.988 16.542) 20.952 16.835 ( 24.108 0.771 9.479) 25.916 16.916 ( 6.533 -6.943 23.044) 24.939 18.041 ( -7.794 -0.397 -10.097) 12.762 18.545 ( -1.781 0.677 -1.889) 2.683 18.668 ( -3.835 -1.006 -6.888) 7.947 18.954 ( 0.013 3.180 3.218) 4.525 18.969 ( 0.445 2.330 0.925) 2.546 20.271 ( 3.255 1.390 6.174) 7.117 21.486 ( -14.575 5.023 -19.976) 25.233 22.633 ( 0.039 -0.092 0.127) 0.162 22.815 ( -1.548 0.228 -2.377) 2.846 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 22.775 0.828 -0.280) 22.792 3.192 ( 0.388 -7.820 13.655) 15.741 3.445 ( -1.143 -2.738 -1.149) 3.182 3.460 ( -1.004 3.537 0.705) 3.743 4.082 ( 4.768 -0.326 1.261) 4.943 4.428 ( 0.213 -2.109 -3.867) 4.410 6.202 ( 14.174 1.914 2.298) 14.486 6.889 ( 6.928 -17.567 20.797) 28.091 7.352 ( 7.870 -6.017 -1.507) 10.021 7.887 ( 9.654 -14.721 -1.494) 17.668 8.127 ( -12.532 15.133 -4.054) 20.062 8.456 ( 30.709 4.525 -18.802) 36.291 9.497 ( -6.780 -4.538 12.599) 15.010 9.781 ( 6.571 -6.776 -5.444) 10.896 9.899 ( 21.478 -14.429 6.338) 26.640 10.607 ( 1.061 3.036 -5.781) 6.615 10.823 ( -7.154 -2.905 1.079) 7.797 10.901 ( -9.341 1.035 -1.873) 9.583 11.025 ( -9.551 7.206 1.383) 12.044 11.140 ( -4.471 6.910 -1.181) 8.314 11.633 ( -3.259 8.668 14.065) 16.840 12.633 ( -19.473 -6.046 -11.604) 23.460 13.118 ( 10.005 2.266 -1.287) 10.339 13.599 ( -1.648 0.414 1.621) 2.349 13.674 ( 2.203 2.035 -3.209) 4.392 13.781 ( 15.138 -7.265 5.025) 17.527 14.036 ( 14.036 3.110 6.537) 15.792 14.652 ( -23.859 -2.121 -5.375) 24.549 15.018 ( -10.996 6.919 -5.615) 14.153 15.375 ( -11.992 4.847 -3.861) 13.499 16.311 ( 21.223 -6.151 3.247) 22.334 16.615 ( 23.996 0.653 4.940) 24.508 17.096 ( 4.880 -3.793 21.263) 22.143 17.975 ( -3.930 1.755 -12.380) 13.106 18.585 ( -3.877 0.825 1.219) 4.147 18.656 ( -4.396 1.965 -4.692) 6.723 18.961 ( 2.619 -1.657 1.179) 3.316 19.019 ( -1.792 -1.217 2.535) 3.334 20.255 ( 5.981 -2.653 1.998) 6.842 21.591 ( -20.759 5.207 -8.757) 23.124 22.623 ( 0.572 0.005 -0.779) 0.966 22.828 ( -2.481 0.712 -0.807) 2.704 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 27.113 2.109 0.000) 27.195 3.055 ( 13.367 -15.121 -0.000) 20.182 3.481 ( -6.066 -0.537 -0.000) 6.089 3.529 ( -5.537 2.309 0.000) 5.999 4.040 ( 4.370 1.547 0.000) 4.636 4.311 ( 6.104 -6.567 -0.000) 8.966 6.040 ( 16.263 -0.003 -0.000) 16.263 6.669 ( 11.188 -23.503 -0.000) 26.030 7.139 ( 6.793 -11.010 -0.000) 12.937 7.483 ( 25.224 -5.418 -0.000) 25.799 8.082 ( 23.080 4.013 0.000) 23.426 8.442 ( -12.235 10.448 0.000) 16.089 9.281 ( 27.481 -27.550 -0.000) 38.913 9.531 ( 6.550 -4.739 -0.000) 8.084 9.620 ( 11.085 -4.222 -0.000) 11.861 10.630 ( -3.306 1.784 0.000) 3.757 10.820 ( -5.011 -5.341 -0.000) 7.323 11.018 ( -9.474 -2.420 -0.000) 9.778 11.239 ( -8.375 8.519 0.000) 11.946 11.281 ( -2.536 8.028 0.000) 8.419 12.054 ( -17.335 18.054 0.000) 25.029 12.691 ( -16.879 -4.426 -0.000) 17.450 12.963 ( 9.290 -5.101 -0.000) 10.598 13.507 ( 19.830 -5.897 -0.000) 20.688 13.570 ( 3.311 -1.756 -0.000) 3.748 13.597 ( 9.480 -3.834 -0.000) 10.226 14.187 ( -10.040 17.443 0.000) 20.126 14.754 ( -17.656 -15.920 -0.000) 23.773 15.299 ( -13.944 16.176 0.000) 21.357 15.578 ( -12.523 6.450 0.000) 14.086 16.010 ( 23.695 -0.047 -0.000) 23.695 16.389 ( 21.448 2.601 0.000) 21.605 17.133 ( 6.116 -2.441 -0.000) 6.586 17.934 ( -0.335 1.369 0.000) 1.409 18.674 ( -5.123 -1.178 -0.000) 5.257 18.683 ( -2.890 3.161 0.000) 4.283 18.918 ( 2.182 -0.568 -0.000) 2.254 19.029 ( -2.312 -3.335 -0.000) 4.058 20.133 ( 7.144 -5.808 -0.000) 9.207 21.855 ( -22.033 2.963 0.000) 22.232 22.616 ( -0.132 0.600 0.000) 0.614 22.860 ( -2.098 0.572 0.000) 2.175 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( -0.000 -0.036 16.193) 16.193 3.052 ( -0.000 6.122 8.597) 10.554 3.315 ( 0.000 -1.732 -5.331) 5.605 3.390 ( 0.000 2.805 -4.248) 5.090 4.237 ( -0.000 -2.353 6.120) 6.557 4.337 ( -0.000 1.656 4.824) 5.100 6.350 ( -0.000 5.471 7.307) 9.128 6.406 ( -0.000 11.090 4.050) 11.806 7.627 ( -0.000 -19.100 25.017) 31.475 8.009 ( -0.000 4.853 30.926) 31.305 8.368 ( 0.000 -5.892 -10.230) 11.806 8.953 ( -0.000 -5.464 33.401) 33.845 9.361 ( -0.000 21.228 29.123) 36.039 9.575 ( 0.000 -11.853 -12.407) 17.159 9.848 ( -0.000 0.039 9.005) 9.005 10.308 ( -0.000 13.037 -11.269) 17.232 10.657 ( -0.000 3.055 1.030) 3.224 10.770 ( 0.000 2.156 -5.605) 6.005 11.246 ( 0.000 -6.663 -6.189) 9.094 11.283 ( 0.000 -3.646 -6.570) 7.513 11.892 ( 0.000 -3.847 -22.143) 22.475 11.998 ( 0.000 5.214 -27.222) 27.717 13.170 ( -0.000 2.362 15.038) 15.222 13.619 ( -0.000 0.604 2.348) 2.425 13.641 ( -0.000 2.038 2.208) 3.005 13.914 ( 0.000 10.851 -18.003) 21.020 14.053 ( -0.000 -0.376 25.247) 25.250 14.520 ( -0.000 -8.566 10.286) 13.386 15.139 ( 0.000 -4.795 -19.782) 20.355 15.343 ( 0.000 -6.034 -18.414) 19.377 16.841 ( -0.000 -13.260 23.900) 27.332 17.053 ( -0.000 0.916 22.917) 22.936 17.418 ( 0.000 -12.660 12.036) 17.468 17.987 ( 0.000 -7.858 -4.101) 8.863 18.518 ( 0.000 1.512 -3.912) 4.194 18.642 ( 0.000 -0.004 -5.302) 5.302 18.775 ( -0.000 9.973 -4.964) 11.140 18.810 ( -0.000 7.011 -5.044) 8.637 20.224 ( -0.000 4.558 11.389) 12.268 21.141 ( 0.000 7.108 -26.987) 27.908 22.643 ( -0.000 -0.285 1.724) 1.747 22.799 ( 0.000 -0.192 -3.551) 3.556 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 14.428 1.735 2.932) 14.825 3.229 ( -2.869 -2.614 9.953) 10.683 3.317 ( -5.967 3.408 -1.043) 6.951 3.401 ( -2.471 3.979 -2.929) 5.524 4.244 ( 4.473 -2.661 4.054) 6.597 4.389 ( -3.123 0.042 -0.253) 3.133 6.391 ( 11.337 7.301 2.951) 13.804 6.750 ( -16.864 15.099 4.631) 23.105 7.636 ( 1.294 -18.301 16.422) 24.623 8.060 ( 3.047 -16.098 -8.249) 18.343 8.366 ( 11.810 1.899 25.246) 27.937 9.088 ( 17.384 -4.563 -27.245) 32.639 9.334 ( -10.105 -6.973 25.656) 28.443 9.796 ( -10.018 1.545 1.552) 10.254 10.038 ( 4.071 14.915 18.109) 23.811 10.394 ( -2.960 14.140 -8.092) 16.559 10.740 ( -3.727 1.459 -1.517) 4.280 10.754 ( -4.245 1.414 1.514) 4.723 11.026 ( 5.325 -11.703 -6.918) 14.601 11.122 ( 0.669 -7.363 -7.260) 10.362 11.617 ( 9.604 4.019 -6.076) 12.054 12.007 ( -19.583 11.227 -12.962) 26.030 13.315 ( 9.543 2.760 10.362) 14.354 13.613 ( 3.271 -0.491 0.646) 3.370 13.673 ( 0.276 1.629 -4.690) 4.973 13.935 ( -15.276 11.590 -9.709) 21.493 14.275 ( 5.113 -6.839 19.378) 21.176 14.514 ( 11.791 -7.506 13.608) 19.507 14.853 ( -5.294 -6.291 -17.739) 19.552 15.096 ( -5.976 -2.342 -15.003) 16.318 16.926 ( 6.704 -12.065 17.979) 22.666 17.163 ( 15.669 -3.675 0.931) 16.121 17.356 ( 3.965 -9.927 22.260) 24.694 17.843 ( -4.497 -3.822 -13.387) 14.631 18.491 ( -2.034 0.465 -1.755) 2.726 18.553 ( -2.563 -0.766 -6.995) 7.489 18.899 ( -1.790 8.235 -0.178) 8.429 18.905 ( -2.373 7.451 1.362) 7.937 20.400 ( 5.148 3.263 11.367) 12.898 20.994 ( -11.961 7.918 -20.548) 25.059 22.661 ( 1.151 -0.441 2.142) 2.471 22.762 ( -1.381 0.152 -3.085) 3.384 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 19.401 0.509 -0.000) 19.408 3.320 ( -3.548 -2.124 -0.000) 4.135 3.362 ( -3.659 -0.024 0.000) 3.660 3.469 ( -1.657 1.684 0.000) 2.362 4.172 ( 6.080 -1.824 -0.000) 6.348 4.413 ( -2.195 -0.889 -0.000) 2.368 6.339 ( 13.377 5.470 0.000) 14.452 7.156 ( -15.329 3.414 0.000) 15.704 7.499 ( 6.000 -14.409 -0.000) 15.608 7.820 ( -9.289 -9.969 -0.000) 13.626 8.336 ( 23.600 -8.796 -0.000) 25.186 8.574 ( 28.415 9.194 0.000) 29.865 9.557 ( -11.358 -5.979 -0.000) 12.836 9.802 ( -1.692 -4.036 -0.000) 4.377 10.317 ( 10.300 -0.096 -0.000) 10.301 10.472 ( 1.476 13.718 0.000) 13.797 10.728 ( -6.336 -5.200 -0.000) 8.196 10.808 ( -7.547 0.159 0.000) 7.549 10.962 ( -1.626 -7.095 -0.000) 7.279 10.977 ( -4.519 6.493 0.000) 7.911 11.599 ( 2.597 7.537 0.000) 7.972 12.315 ( -25.275 3.714 0.000) 25.547 13.225 ( 17.738 4.718 0.000) 18.355 13.589 ( 1.291 1.012 0.000) 1.640 13.647 ( 0.128 0.237 0.000) 0.269 14.123 ( 14.009 -13.108 -0.000) 19.185 14.263 ( -23.487 10.109 0.000) 25.571 14.332 ( 20.044 -4.338 -0.000) 20.508 14.813 ( -12.643 -2.029 -0.000) 12.805 15.143 ( -12.627 3.150 0.000) 13.014 16.703 ( 20.747 -11.681 -0.000) 23.809 16.914 ( 18.321 -2.358 -0.000) 18.472 17.380 ( 5.757 -8.004 -0.000) 9.859 17.787 ( -6.410 2.776 0.000) 6.985 18.537 ( -3.262 1.887 0.000) 3.769 18.548 ( -4.993 -0.166 0.000) 4.996 18.980 ( -0.162 2.579 0.000) 2.584 19.005 ( -2.580 2.276 0.000) 3.441 20.383 ( 8.859 -0.625 -0.000) 8.881 21.188 ( -21.108 8.591 0.000) 22.789 22.642 ( 2.081 -0.642 -0.000) 2.178 22.779 ( -2.845 0.833 0.000) 2.964 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.156 ( -0.000 3.400 -0.406) 3.424 3.156 ( 0.000 3.400 0.406) 3.424 3.306 ( 0.000 1.066 -4.024) 4.163 3.306 ( -0.000 1.066 4.024) 4.163 4.353 ( -0.000 -1.588 -2.594) 3.042 4.353 ( 0.000 -1.588 2.594) 3.042 6.442 ( -0.000 9.160 -0.239) 9.163 6.442 ( 0.000 9.160 0.239) 9.163 8.069 ( 0.000 -13.648 -14.549) 19.948 8.069 ( 0.000 -13.648 14.549) 19.948 8.890 ( 0.000 -7.596 -37.268) 38.034 8.890 ( -0.000 -7.596 37.268) 38.034 9.623 ( 0.000 -1.845 -14.462) 14.580 9.623 ( -0.000 -1.845 14.462) 14.580 10.075 ( -0.000 13.774 -12.711) 18.743 10.075 ( -0.000 13.774 12.712) 18.743 10.694 ( -0.000 3.019 -1.028) 3.190 10.694 ( -0.000 3.019 1.028) 3.190 11.168 ( 0.000 -8.799 -0.980) 8.853 11.168 ( 0.000 -8.799 0.980) 8.853 11.597 ( -0.000 9.579 -0.964) 9.628 11.597 ( 0.000 9.579 0.964) 9.628 13.510 ( 0.000 3.494 -14.087) 14.513 13.510 ( -0.000 3.494 14.087) 14.513 13.664 ( -0.000 2.053 -0.000) 2.053 13.664 ( 0.000 2.053 0.000) 2.053 14.628 ( 0.000 -3.112 -22.770) 22.982 14.628 ( -0.000 -3.112 22.770) 22.982 14.889 ( 0.000 -6.409 -18.351) 19.438 14.889 ( -0.000 -6.409 18.351) 19.438 17.270 ( 0.000 -6.738 -8.205) 10.618 17.270 ( -0.000 -6.738 8.205) 10.618 17.749 ( 0.000 -13.222 -15.371) 20.275 17.749 ( -0.000 -13.222 15.371) 20.275 18.475 ( 0.000 0.100 -3.208) 3.210 18.475 ( -0.000 0.100 3.208) 3.210 18.759 ( -0.000 13.073 -0.306) 13.076 18.759 ( -0.000 13.073 0.306) 13.076 20.577 ( 0.000 5.773 -18.915) 19.777 20.577 ( -0.000 5.773 18.915) 19.777 22.710 ( 0.000 -0.174 -3.561) 3.565 22.710 ( -0.000 -0.174 3.561) 3.565 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( -0.000 -4.950 22.670) 23.204 3.214 ( 0.000 6.377 1.161) 6.482 3.329 ( 0.000 2.221 -5.697) 6.114 3.459 ( -0.000 2.259 -1.558) 2.744 4.177 ( -0.000 -1.982 6.482) 6.778 4.380 ( -0.000 1.742 -0.144) 1.747 6.445 ( -0.000 -0.282 15.948) 15.950 6.798 ( -0.000 20.866 0.628) 20.876 7.315 ( -0.000 -2.886 9.750) 10.168 8.073 ( -0.000 -17.849 -17.563) 25.041 8.155 ( 0.000 6.939 29.503) 30.308 8.786 ( -0.000 -8.102 31.744) 32.761 9.447 ( 0.000 1.151 -14.441) 14.487 9.719 ( -0.000 4.930 5.282) 7.225 10.016 ( -0.000 16.818 22.679) 28.235 10.593 ( -0.000 8.881 -1.023) 8.940 10.713 ( -0.000 1.706 -0.652) 1.826 10.774 ( -0.000 -2.721 -9.653) 10.029 11.020 ( 0.000 -10.301 -10.212) 14.504 11.145 ( -0.000 -7.215 -8.572) 11.204 11.773 ( -0.000 -6.268 -5.549) 8.371 12.193 ( -0.000 9.718 -21.027) 23.164 13.254 ( -0.000 3.620 13.954) 14.416 13.638 ( -0.000 0.794 2.006) 2.158 13.673 ( -0.000 -1.384 0.608) 1.511 14.003 ( -0.000 -3.117 19.557) 19.804 14.220 ( 0.000 12.106 -24.286) 27.136 14.317 ( -0.000 -4.593 17.332) 17.930 14.924 ( 0.000 -11.052 -17.642) 20.818 15.228 ( -0.000 -3.723 -16.783) 17.191 16.601 ( -0.000 -3.802 24.427) 24.721 16.991 ( -0.000 -6.672 25.422) 26.283 17.252 ( -0.000 1.458 2.665) 3.038 17.860 ( 0.000 -3.611 -6.599) 7.523 18.539 ( -0.000 0.543 -5.711) 5.737 18.591 ( -0.000 -2.594 -5.518) 6.098 18.958 ( -0.000 4.165 1.292) 4.361 18.974 ( -0.000 5.039 -1.173) 5.174 20.335 ( -0.000 3.760 10.985) 11.611 21.269 ( -0.000 1.832 -25.679) 25.744 22.637 ( -0.000 -0.127 1.996) 2.000 22.793 ( -0.000 -0.387 -3.449) 3.471 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.071 ( 11.459 0.000 11.459) 16.205 3.160 ( 3.820 -0.000 3.820) 5.402 3.368 ( -4.122 0.000 -4.122) 5.830 3.456 ( -2.608 0.000 -2.608) 3.688 4.207 ( 4.693 -0.000 4.693) 6.638 4.388 ( -2.753 0.000 -2.753) 3.893 6.540 ( 11.219 -0.000 11.219) 15.866 6.957 ( 0.429 -0.000 0.429) 0.607 7.440 ( -0.898 0.000 -0.898) 1.270 7.728 ( -8.674 0.000 -8.674) 12.267 8.395 ( 20.882 -0.000 20.882) 29.532 9.107 ( -6.643 0.000 -6.643) 9.395 9.191 ( 12.096 -0.000 12.096) 17.107 9.782 ( -7.356 -0.000 -7.356) 10.402 10.350 ( 14.339 -0.000 14.339) 20.279 10.627 ( -3.061 0.000 -3.061) 4.329 10.692 ( -2.411 0.000 -2.411) 3.410 10.783 ( -3.848 0.000 -3.848) 5.442 10.790 ( -2.490 0.000 -2.490) 3.521 11.010 ( -5.959 0.000 -5.959) 8.427 11.682 ( 5.816 0.000 5.816) 8.225 12.158 ( -16.254 0.000 -16.254) 22.987 13.397 ( 11.658 0.000 11.658) 16.487 13.592 ( 1.922 -0.000 1.922) 2.718 13.697 ( -1.620 0.000 -1.620) 2.291 14.120 ( -1.545 0.000 -1.545) 2.185 14.135 ( -2.964 -0.000 -2.964) 4.191 14.439 ( 14.687 -0.000 14.687) 20.770 14.715 ( -11.812 0.000 -11.812) 16.705 15.075 ( -11.462 0.000 -11.462) 16.210 16.767 ( 13.950 0.000 13.950) 19.728 17.087 ( 4.837 0.000 4.837) 6.840 17.257 ( 15.099 -0.000 15.099) 21.354 17.803 ( -10.231 0.000 -10.231) 14.469 18.498 ( -2.015 0.000 -2.015) 2.849 18.542 ( -4.386 0.000 -4.386) 6.203 18.996 ( 0.205 0.000 0.205) 0.291 18.998 ( 0.278 -0.000 0.278) 0.394 20.447 ( 9.353 0.000 9.353) 13.227 21.099 ( -17.123 0.000 -17.123) 24.216 22.655 ( 1.703 0.000 1.703) 2.408 22.763 ( -2.404 0.000 -2.404) 3.400 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( -0.000 2.097 -0.722) 2.217 3.231 ( 0.000 2.097 0.722) 2.217 3.329 ( 0.000 0.592 -10.612) 10.629 3.329 ( -0.000 0.592 10.612) 10.629 4.318 ( -0.000 -0.997 -4.412) 4.523 4.318 ( 0.000 -0.997 4.412) 4.523 6.725 ( -0.000 11.794 -5.292) 12.927 6.725 ( 0.000 11.794 5.292) 12.927 7.641 ( 0.000 -16.459 -17.116) 23.745 7.641 ( 0.000 -16.459 17.116) 23.745 8.845 ( 0.000 1.103 -26.519) 26.542 8.845 ( -0.000 1.103 26.519) 26.542 9.535 ( 0.000 -3.205 -20.056) 20.310 9.535 ( -0.000 -3.205 20.056) 20.310 10.445 ( -0.000 15.753 -10.697) 19.042 10.445 ( -0.000 15.753 10.697) 19.042 10.723 ( 0.000 -3.132 -6.979) 7.649 10.723 ( -0.000 -3.132 6.979) 7.649 10.913 ( 0.000 -9.443 -8.816) 12.919 10.913 ( 0.000 -9.443 8.816) 12.919 11.814 ( -0.000 6.042 -8.108) 10.111 11.814 ( 0.000 6.042 8.108) 10.111 13.618 ( 0.000 3.866 -10.265) 10.969 13.618 ( -0.000 3.866 10.265) 10.969 13.720 ( -0.000 2.405 -8.158) 8.505 13.720 ( 0.000 2.405 8.158) 8.505 14.473 ( 0.000 -7.451 -19.131) 20.530 14.473 ( -0.000 -7.451 19.131) 20.530 14.786 ( 0.000 -1.578 -19.164) 19.229 14.786 ( -0.000 -1.578 19.164) 19.229 17.083 ( 0.000 -5.805 -13.555) 14.745 17.083 ( -0.000 -5.805 13.555) 14.745 17.575 ( 0.000 -2.650 -17.534) 17.733 17.575 ( -0.000 -2.650 17.534) 17.733 18.476 ( 0.000 0.031 -1.812) 1.813 18.476 ( -0.000 0.031 1.812) 1.813 18.972 ( -0.000 4.489 -0.159) 4.491 18.972 ( -0.000 4.489 0.159) 4.491 20.704 ( 0.000 3.464 -19.492) 19.797 20.704 ( -0.000 3.464 19.492) 19.797 22.706 ( 0.000 -0.117 -3.407) 3.409 22.706 ( -0.000 -0.117 3.407) 3.409 =================== 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 3405.724 3405.724 3405.724 0.000 -0.000 -0.000 3/42000 20.0 1293.411 1293.411 1293.411 0.000 -0.000 -0.000 3/42000 30.0 536.025 536.025 536.025 0.000 -0.000 -0.000 3/42000 40.0 312.592 312.592 312.592 0.000 -0.000 -0.000 3/42000 50.0 209.972 209.972 209.972 0.000 -0.000 -0.000 3/42000 60.0 151.137 151.137 151.137 0.000 -0.000 -0.000 3/42000 70.0 113.322 113.322 113.322 0.000 -0.000 -0.000 3/42000 80.0 87.586 87.586 87.586 0.000 -0.000 -0.000 3/42000 90.0 69.506 69.506 69.506 0.000 -0.000 -0.000 3/42000 100.0 56.508 56.508 56.508 0.000 -0.000 -0.000 3/42000 110.0 46.964 46.964 46.964 0.000 -0.000 -0.000 3/42000 120.0 39.808 39.808 39.808 0.000 -0.000 -0.000 3/42000 130.0 34.333 34.333 34.333 0.000 -0.000 -0.000 3/42000 140.0 30.060 30.060 30.060 0.000 -0.000 -0.000 3/42000 150.0 26.665 26.665 26.665 0.000 -0.000 -0.000 3/42000 160.0 23.922 23.922 23.922 0.000 -0.000 -0.000 3/42000 170.0 21.670 21.670 21.670 0.000 -0.000 -0.000 3/42000 180.0 19.796 19.796 19.796 0.000 -0.000 -0.000 3/42000 190.0 18.217 18.217 18.217 0.000 -0.000 -0.000 3/42000 200.0 16.871 16.871 16.871 0.000 -0.000 -0.000 3/42000 210.0 15.712 15.712 15.712 0.000 -0.000 -0.000 3/42000 220.0 14.705 14.705 14.705 0.000 -0.000 -0.000 3/42000 230.0 13.821 13.821 13.821 0.000 -0.000 -0.000 3/42000 240.0 13.041 13.041 13.041 0.000 -0.000 -0.000 3/42000 250.0 12.347 12.347 12.347 0.000 -0.000 -0.000 3/42000 260.0 11.726 11.726 11.726 0.000 -0.000 -0.000 3/42000 270.0 11.167 11.167 11.167 0.000 -0.000 -0.000 3/42000 280.0 10.661 10.661 10.661 0.000 -0.000 -0.000 3/42000 290.0 10.200 10.200 10.200 0.000 -0.000 -0.000 3/42000 300.0 9.780 9.780 9.780 0.000 -0.000 -0.000 3/42000 310.0 9.394 9.394 9.394 0.000 -0.000 -0.000 3/42000 320.0 9.039 9.039 9.039 0.000 -0.000 -0.000 3/42000 330.0 8.712 8.712 8.712 0.000 -0.000 -0.000 3/42000 340.0 8.408 8.408 8.408 0.000 -0.000 -0.000 3/42000 350.0 8.125 8.125 8.125 0.000 -0.000 -0.000 3/42000 360.0 7.862 7.862 7.862 0.000 -0.000 -0.000 3/42000 370.0 7.616 7.616 7.616 0.000 -0.000 -0.000 3/42000 380.0 7.386 7.386 7.386 0.000 -0.000 -0.000 3/42000 390.0 7.170 7.170 7.170 0.000 -0.000 -0.000 3/42000 400.0 6.966 6.966 6.966 0.000 -0.000 -0.000 3/42000 410.0 6.775 6.775 6.775 0.000 -0.000 -0.000 3/42000 420.0 6.594 6.594 6.594 0.000 -0.000 -0.000 3/42000 430.0 6.422 6.422 6.422 0.000 -0.000 -0.000 3/42000 440.0 6.260 6.260 6.260 0.000 -0.000 -0.000 3/42000 450.0 6.106 6.106 6.106 0.000 -0.000 -0.000 3/42000 460.0 5.960 5.960 5.960 0.000 -0.000 -0.000 3/42000 470.0 5.821 5.821 5.821 0.000 -0.000 -0.000 3/42000 480.0 5.689 5.689 5.689 0.000 -0.000 -0.000 3/42000 490.0 5.562 5.562 5.562 0.000 -0.000 -0.000 3/42000 500.0 5.441 5.441 5.441 0.000 -0.000 -0.000 3/42000 510.0 5.326 5.326 5.326 0.000 -0.000 -0.000 3/42000 520.0 5.215 5.215 5.215 0.000 -0.000 -0.000 3/42000 530.0 5.110 5.110 5.110 0.000 -0.000 -0.000 3/42000 540.0 5.008 5.008 5.008 0.000 -0.000 -0.000 3/42000 550.0 4.911 4.911 4.911 0.000 -0.000 -0.000 3/42000 560.0 4.817 4.817 4.817 0.000 -0.000 -0.000 3/42000 570.0 4.727 4.727 4.727 0.000 -0.000 -0.000 3/42000 580.0 4.640 4.640 4.640 0.000 -0.000 -0.000 3/42000 590.0 4.557 4.557 4.557 0.000 -0.000 -0.000 3/42000 600.0 4.477 4.477 4.477 0.000 -0.000 -0.000 3/42000 610.0 4.399 4.399 4.399 0.000 -0.000 -0.000 3/42000 620.0 4.324 4.324 4.324 0.000 -0.000 -0.000 3/42000 630.0 4.252 4.252 4.252 0.000 -0.000 -0.000 3/42000 640.0 4.182 4.182 4.182 0.000 -0.000 -0.000 3/42000 650.0 4.115 4.115 4.115 0.000 -0.000 -0.000 3/42000 660.0 4.049 4.049 4.049 0.000 -0.000 -0.000 3/42000 670.0 3.986 3.986 3.986 0.000 -0.000 -0.000 3/42000 680.0 3.925 3.925 3.925 0.000 -0.000 -0.000 3/42000 690.0 3.865 3.865 3.865 0.000 -0.000 -0.000 3/42000 700.0 3.808 3.808 3.808 0.000 -0.000 -0.000 3/42000 710.0 3.752 3.752 3.752 0.000 -0.000 -0.000 3/42000 720.0 3.698 3.698 3.698 0.000 -0.000 -0.000 3/42000 730.0 3.645 3.645 3.645 0.000 -0.000 -0.000 3/42000 740.0 3.594 3.594 3.594 0.000 -0.000 -0.000 3/42000 750.0 3.544 3.544 3.544 0.000 -0.000 -0.000 3/42000 760.0 3.496 3.496 3.496 0.000 -0.000 -0.000 3/42000 770.0 3.449 3.449 3.449 0.000 -0.000 -0.000 3/42000 780.0 3.403 3.403 3.403 0.000 -0.000 -0.000 3/42000 790.0 3.359 3.359 3.359 0.000 -0.000 -0.000 3/42000 800.0 3.316 3.316 3.316 0.000 -0.000 -0.000 3/42000 810.0 3.273 3.273 3.273 0.000 -0.000 -0.000 3/42000 820.0 3.232 3.232 3.232 0.000 -0.000 -0.000 3/42000 830.0 3.192 3.192 3.192 0.000 -0.000 -0.000 3/42000 840.0 3.153 3.153 3.153 0.000 -0.000 -0.000 3/42000 850.0 3.115 3.115 3.115 0.000 -0.000 -0.000 3/42000 860.0 3.078 3.078 3.078 0.000 -0.000 -0.000 3/42000 870.0 3.041 3.041 3.041 0.000 -0.000 -0.000 3/42000 880.0 3.006 3.006 3.006 0.000 -0.000 -0.000 3/42000 890.0 2.971 2.971 2.971 0.000 -0.000 -0.000 3/42000 900.0 2.937 2.937 2.937 0.000 -0.000 -0.000 3/42000 910.0 2.904 2.904 2.904 0.000 -0.000 -0.000 3/42000 920.0 2.872 2.872 2.872 0.000 -0.000 -0.000 3/42000 930.0 2.840 2.840 2.840 0.000 -0.000 -0.000 3/42000 940.0 2.810 2.810 2.810 0.000 -0.000 -0.000 3/42000 950.0 2.779 2.779 2.779 0.000 -0.000 -0.000 3/42000 960.0 2.750 2.750 2.750 0.000 -0.000 -0.000 3/42000 970.0 2.721 2.721 2.721 0.000 -0.000 -0.000 3/42000 980.0 2.692 2.692 2.692 0.000 -0.000 -0.000 3/42000 990.0 2.665 2.665 2.665 0.000 -0.000 -0.000 3/42000 1000.0 2.638 2.638 2.638 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 2026-01-08 09:29:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|