----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:26:49]------------------------- 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: F-43m (216) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.802106160000000 3.802106160000000 b 3.802106160000000 0.000000000000000 3.802106160000000 c 3.802106160000000 3.802106160000000 0.000000000000000 Atomic positions (fractional): *1 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 2 Be 0.62712287835471 0.11863136493588 0.62712287835471 9.012 3 Be 0.62712287835471 0.62712287835471 0.11863136493588 9.012 4 Be 0.11863136493588 0.62712287835471 0.62712287835471 9.012 *5 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 *6 O 0.74597145924649 0.25402854075351 0.25402854075351 15.999 7 O 0.25402854075351 0.25402854075351 0.74597145924649 15.999 8 O 0.74597145924649 0.74597145924649 0.25402854075351 15.999 9 O 0.25402854075351 0.74597145924649 0.74597145924649 15.999 10 O 0.25402854075351 0.74597145924649 0.25402854075351 15.999 11 O 0.74597145924649 0.25402854075351 0.74597145924649 15.999 *12 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.604212319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.604212319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.604212319999999 Atomic positions (fractional): *1 Be 0.12712287835471 0.12712287835471 0.62712287835471 9.012 > 1 2 Be 0.37287712164529 0.12712287835471 0.87287712164529 9.012 > 2 3 Be 0.87287712164529 0.87287712164529 0.62712287835471 9.012 > 3 4 Be 0.62712287835471 0.87287712164529 0.87287712164529 9.012 > 4 5 Be 0.12712287835471 0.62712287835471 0.12712287835471 9.012 > 1 6 Be 0.37287712164529 0.62712287835471 0.37287712164529 9.012 > 2 7 Be 0.87287712164529 0.37287712164529 0.12712287835471 9.012 > 3 8 Be 0.62712287835471 0.37287712164529 0.37287712164529 9.012 > 4 9 Be 0.62712287835471 0.12712287835471 0.12712287835471 9.012 > 1 10 Be 0.87287712164529 0.12712287835471 0.37287712164529 9.012 > 2 11 Be 0.37287712164529 0.87287712164529 0.12712287835471 9.012 > 3 12 Be 0.12712287835471 0.87287712164529 0.37287712164529 9.012 > 4 13 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 > 1 14 Be 0.87287712164529 0.62712287835471 0.87287712164529 9.012 > 2 15 Be 0.37287712164529 0.37287712164529 0.62712287835471 9.012 > 3 16 Be 0.12712287835471 0.37287712164529 0.87287712164529 9.012 > 4 *17 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 5 *18 O 0.25402854075351 0.00000000000000 0.00000000000000 15.999 > 6 19 O 0.50000000000000 0.00000000000000 0.75402854075351 15.999 > 7 20 O 0.00000000000000 0.00000000000000 0.74597145924649 15.999 > 8 21 O 0.74597145924649 0.00000000000000 0.00000000000000 15.999 > 9 22 O 0.50000000000000 0.75402854075351 0.00000000000000 15.999 > 10 23 O 0.50000000000000 0.24597145924649 0.00000000000000 15.999 > 11 24 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 5 25 O 0.25402854075351 0.50000000000000 0.50000000000000 15.999 > 6 26 O 0.50000000000000 0.50000000000000 0.25402854075351 15.999 > 7 27 O 0.00000000000000 0.50000000000000 0.24597145924649 15.999 > 8 28 O 0.74597145924649 0.50000000000000 0.50000000000000 15.999 > 9 29 O 0.50000000000000 0.25402854075351 0.50000000000000 15.999 > 10 30 O 0.50000000000000 0.74597145924649 0.50000000000000 15.999 > 11 31 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 5 32 O 0.75402854075351 0.00000000000000 0.50000000000000 15.999 > 6 33 O 0.00000000000000 0.00000000000000 0.25402854075351 15.999 > 7 34 O 0.50000000000000 0.00000000000000 0.24597145924649 15.999 > 8 35 O 0.24597145924649 0.00000000000000 0.50000000000000 15.999 > 9 36 O 0.00000000000000 0.75402854075351 0.50000000000000 15.999 > 10 37 O 0.00000000000000 0.24597145924649 0.50000000000000 15.999 > 11 38 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 5 39 O 0.75402854075351 0.50000000000000 0.00000000000000 15.999 > 6 40 O 0.00000000000000 0.50000000000000 0.75402854075351 15.999 > 7 41 O 0.50000000000000 0.50000000000000 0.74597145924649 15.999 > 8 42 O 0.24597145924649 0.50000000000000 0.00000000000000 15.999 > 9 43 O 0.00000000000000 0.25402854075351 0.00000000000000 15.999 > 10 44 O 0.00000000000000 0.74597145924649 0.00000000000000 15.999 > 11 *45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 12 46 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 12 47 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 12 48 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.604212319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.604212319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.604212319999999 Atomic positions (fractional): *1 Be 0.12712287835471 0.12712287835471 0.62712287835471 9.012 > 1 2 Be 0.37287712164529 0.12712287835471 0.87287712164529 9.012 > 2 3 Be 0.87287712164529 0.87287712164529 0.62712287835471 9.012 > 3 4 Be 0.62712287835471 0.87287712164529 0.87287712164529 9.012 > 4 5 Be 0.12712287835471 0.62712287835471 0.12712287835471 9.012 > 1 6 Be 0.37287712164529 0.62712287835471 0.37287712164529 9.012 > 2 7 Be 0.87287712164529 0.37287712164529 0.12712287835471 9.012 > 3 8 Be 0.62712287835471 0.37287712164529 0.37287712164529 9.012 > 4 9 Be 0.62712287835471 0.12712287835471 0.12712287835471 9.012 > 1 10 Be 0.87287712164529 0.12712287835471 0.37287712164529 9.012 > 2 11 Be 0.37287712164529 0.87287712164529 0.12712287835471 9.012 > 3 12 Be 0.12712287835471 0.87287712164529 0.37287712164529 9.012 > 4 13 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 > 1 14 Be 0.87287712164529 0.62712287835471 0.87287712164529 9.012 > 2 15 Be 0.37287712164529 0.37287712164529 0.62712287835471 9.012 > 3 16 Be 0.12712287835471 0.37287712164529 0.87287712164529 9.012 > 4 *17 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 5 *18 O 0.25402854075351 0.00000000000000 0.00000000000000 15.999 > 6 19 O 0.50000000000000 0.00000000000000 0.75402854075351 15.999 > 7 20 O 0.00000000000000 0.00000000000000 0.74597145924649 15.999 > 8 21 O 0.74597145924649 0.00000000000000 0.00000000000000 15.999 > 9 22 O 0.50000000000000 0.75402854075351 0.00000000000000 15.999 > 10 23 O 0.50000000000000 0.24597145924649 0.00000000000000 15.999 > 11 24 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 5 25 O 0.25402854075351 0.50000000000000 0.50000000000000 15.999 > 6 26 O 0.50000000000000 0.50000000000000 0.25402854075351 15.999 > 7 27 O 0.00000000000000 0.50000000000000 0.24597145924649 15.999 > 8 28 O 0.74597145924649 0.50000000000000 0.50000000000000 15.999 > 9 29 O 0.50000000000000 0.25402854075351 0.50000000000000 15.999 > 10 30 O 0.50000000000000 0.74597145924649 0.50000000000000 15.999 > 11 31 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 5 32 O 0.75402854075351 0.00000000000000 0.50000000000000 15.999 > 6 33 O 0.00000000000000 0.00000000000000 0.25402854075351 15.999 > 7 34 O 0.50000000000000 0.00000000000000 0.24597145924649 15.999 > 8 35 O 0.24597145924649 0.00000000000000 0.50000000000000 15.999 > 9 36 O 0.00000000000000 0.75402854075351 0.50000000000000 15.999 > 10 37 O 0.00000000000000 0.24597145924649 0.50000000000000 15.999 > 11 38 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 5 39 O 0.75402854075351 0.50000000000000 0.00000000000000 15.999 > 6 40 O 0.00000000000000 0.50000000000000 0.75402854075351 15.999 > 7 41 O 0.50000000000000 0.50000000000000 0.74597145924649 15.999 > 8 42 O 0.24597145924649 0.50000000000000 0.00000000000000 15.999 > 9 43 O 0.00000000000000 0.25402854075351 0.00000000000000 15.999 > 10 44 O 0.00000000000000 0.74597145924649 0.00000000000000 15.999 > 11 *45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 12 46 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 12 47 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 12 48 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3828366 0.0000000 0.0000000 0.0000000 3.3828366 0.0000000 0.0000000 0.0000000 3.3828366 -------------------------- Born effective charges -------------------------- 1 Be 1.9544335 -0.1930497 -0.1930497 -0.1930497 1.9544335 -0.1930497 -0.1930497 -0.1930497 1.9544335 2 Be 1.9544335 0.1930497 -0.1930497 0.1930497 1.9544335 0.1930497 -0.1930497 0.1930497 1.9544335 3 Be 1.9544335 -0.1930497 0.1930497 -0.1930497 1.9544335 0.1930497 0.1930497 0.1930497 1.9544335 4 Be 1.9544335 0.1930497 0.1930497 0.1930497 1.9544335 -0.1930497 0.1930497 -0.1930497 1.9544335 5 O -1.7181127 0.0000000 0.0000000 0.0000000 -1.7181127 0.0000000 0.0000000 0.0000000 -1.7181127 6 O -2.5494587 0.0000000 0.0000000 0.0000000 -1.4854601 0.4757511 0.0000000 0.4757511 -1.4854601 7 O -1.4854601 0.4757511 0.0000000 0.4757511 -1.4854601 0.0000000 0.0000000 0.0000000 -2.5494587 8 O -1.4854601 -0.4757511 0.0000000 -0.4757511 -1.4854601 0.0000000 0.0000000 0.0000000 -2.5494587 9 O -2.5494587 0.0000000 0.0000000 0.0000000 -1.4854601 -0.4757511 0.0000000 -0.4757511 -1.4854601 10 O -1.4854601 0.0000000 0.4757511 0.0000000 -2.5494587 0.0000000 0.4757511 0.0000000 -1.4854601 11 O -1.4854601 0.0000000 -0.4757511 0.0000000 -2.5494587 0.0000000 -0.4757511 0.0000000 -1.4854601 12 Te 4.9411365 0.0000000 0.0000000 0.0000000 4.9411365 0.0000000 0.0000000 0.0000000 4.9411365 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3465/3465 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 140 Number of blocks in projector: 140 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: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (140, 133), data: False |-- (69, 64), data: True |-- (71, 69), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3465/3465 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 140 Number of blocks in projector: 140 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: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (140, 133), data: False |-- (69, 64), data: True |-- (71, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:26:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:26:51]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.802106160000000 3.802106160000000 b 3.802106160000000 0.000000000000000 3.802106160000000 c 3.802106160000000 3.802106160000000 0.000000000000000 Atomic positions (fractional): 1 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 2 Be 0.62712287835471 0.11863136493588 0.62712287835471 9.012 3 Be 0.62712287835471 0.62712287835471 0.11863136493588 9.012 4 Be 0.11863136493588 0.62712287835471 0.62712287835471 9.012 5 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 6 O 0.74597145924649 0.25402854075351 0.25402854075351 15.999 7 O 0.25402854075351 0.25402854075351 0.74597145924649 15.999 8 O 0.74597145924649 0.74597145924649 0.25402854075351 15.999 9 O 0.25402854075351 0.74597145924649 0.74597145924649 15.999 10 O 0.25402854075351 0.74597145924649 0.25402854075351 15.999 11 O 0.74597145924649 0.25402854075351 0.74597145924649 15.999 12 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.604212319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.604212319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.604212319999999 Atomic positions (fractional): 1 Be 0.12712287835471 0.12712287835471 0.62712287835471 9.012 > 1 2 Be 0.37287712164529 0.12712287835471 0.87287712164529 9.012 > 2 3 Be 0.87287712164529 0.87287712164529 0.62712287835471 9.012 > 3 4 Be 0.62712287835471 0.87287712164529 0.87287712164529 9.012 > 4 5 Be 0.12712287835471 0.62712287835471 0.12712287835471 9.012 > 1 6 Be 0.37287712164529 0.62712287835471 0.37287712164529 9.012 > 2 7 Be 0.87287712164529 0.37287712164529 0.12712287835471 9.012 > 3 8 Be 0.62712287835471 0.37287712164529 0.37287712164529 9.012 > 4 9 Be 0.62712287835471 0.12712287835471 0.12712287835471 9.012 > 1 10 Be 0.87287712164529 0.12712287835471 0.37287712164529 9.012 > 2 11 Be 0.37287712164529 0.87287712164529 0.12712287835471 9.012 > 3 12 Be 0.12712287835471 0.87287712164529 0.37287712164529 9.012 > 4 13 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 > 1 14 Be 0.87287712164529 0.62712287835471 0.87287712164529 9.012 > 2 15 Be 0.37287712164529 0.37287712164529 0.62712287835471 9.012 > 3 16 Be 0.12712287835471 0.37287712164529 0.87287712164529 9.012 > 4 17 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 17 18 O 0.25402854075351 0.00000000000000 0.00000000000000 15.999 > 18 19 O 0.50000000000000 0.00000000000000 0.75402854075351 15.999 > 19 20 O 0.00000000000000 0.00000000000000 0.74597145924649 15.999 > 20 21 O 0.74597145924649 0.00000000000000 0.00000000000000 15.999 > 21 22 O 0.50000000000000 0.75402854075351 0.00000000000000 15.999 > 22 23 O 0.50000000000000 0.24597145924649 0.00000000000000 15.999 > 23 24 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 17 25 O 0.25402854075351 0.50000000000000 0.50000000000000 15.999 > 18 26 O 0.50000000000000 0.50000000000000 0.25402854075351 15.999 > 19 27 O 0.00000000000000 0.50000000000000 0.24597145924649 15.999 > 20 28 O 0.74597145924649 0.50000000000000 0.50000000000000 15.999 > 21 29 O 0.50000000000000 0.25402854075351 0.50000000000000 15.999 > 22 30 O 0.50000000000000 0.74597145924649 0.50000000000000 15.999 > 23 31 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 17 32 O 0.75402854075351 0.00000000000000 0.50000000000000 15.999 > 18 33 O 0.00000000000000 0.00000000000000 0.25402854075351 15.999 > 19 34 O 0.50000000000000 0.00000000000000 0.24597145924649 15.999 > 20 35 O 0.24597145924649 0.00000000000000 0.50000000000000 15.999 > 21 36 O 0.00000000000000 0.75402854075351 0.50000000000000 15.999 > 22 37 O 0.00000000000000 0.24597145924649 0.50000000000000 15.999 > 23 38 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 17 39 O 0.75402854075351 0.50000000000000 0.00000000000000 15.999 > 18 40 O 0.00000000000000 0.50000000000000 0.75402854075351 15.999 > 19 41 O 0.50000000000000 0.50000000000000 0.74597145924649 15.999 > 20 42 O 0.24597145924649 0.50000000000000 0.00000000000000 15.999 > 21 43 O 0.00000000000000 0.25402854075351 0.00000000000000 15.999 > 22 44 O 0.00000000000000 0.74597145924649 0.00000000000000 15.999 > 23 45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 45 46 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 45 47 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 45 48 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3828366 0.0000000 0.0000000 0.0000000 3.3828366 0.0000000 0.0000000 0.0000000 3.3828366 -------------------------- Born effective charges -------------------------- 1 Be 1.9544335 -0.1930497 -0.1930497 -0.1930497 1.9544335 -0.1930497 -0.1930497 -0.1930497 1.9544335 2 Be 1.9544335 0.1930497 -0.1930497 0.1930497 1.9544335 0.1930497 -0.1930497 0.1930497 1.9544335 3 Be 1.9544335 -0.1930497 0.1930497 -0.1930497 1.9544335 0.1930497 0.1930497 0.1930497 1.9544335 4 Be 1.9544335 0.1930497 0.1930497 0.1930497 1.9544335 -0.1930497 0.1930497 -0.1930497 1.9544335 5 O -1.7181127 0.0000000 0.0000000 0.0000000 -1.7181127 0.0000000 0.0000000 0.0000000 -1.7181127 6 O -2.5494587 0.0000000 0.0000000 0.0000000 -1.4854601 0.4757511 0.0000000 0.4757511 -1.4854601 7 O -1.4854601 0.4757511 0.0000000 0.4757511 -1.4854601 0.0000000 0.0000000 0.0000000 -2.5494587 8 O -1.4854601 -0.4757511 0.0000000 -0.4757511 -1.4854601 0.0000000 0.0000000 0.0000000 -2.5494587 9 O -2.5494587 0.0000000 0.0000000 0.0000000 -1.4854601 -0.4757511 0.0000000 -0.4757511 -1.4854601 10 O -1.4854601 0.0000000 0.4757511 0.0000000 -2.5494587 0.0000000 0.4757511 0.0000000 -1.4854601 11 O -1.4854601 0.0000000 -0.4757511 0.0000000 -2.5494587 0.0000000 -0.4757511 0.0000000 -1.4854601 12 Te 4.9411365 0.0000000 0.0000000 0.0000000 4.9411365 0.0000000 0.0000000 0.0000000 4.9411365 ---------------------------------------------------------------------------- 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[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, 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: -0.00000016 (xzy) -0.00000016 (xzy) -0.00000016 (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 06:26:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:26:53]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.802106160000000 3.802106160000000 b 3.802106160000000 0.000000000000000 3.802106160000000 c 3.802106160000000 3.802106160000000 0.000000000000000 Atomic positions (fractional): 1 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 2 Be 0.62712287835471 0.11863136493588 0.62712287835471 9.012 3 Be 0.62712287835471 0.62712287835471 0.11863136493588 9.012 4 Be 0.11863136493588 0.62712287835471 0.62712287835471 9.012 5 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 6 O 0.74597145924649 0.25402854075351 0.25402854075351 15.999 7 O 0.25402854075351 0.25402854075351 0.74597145924649 15.999 8 O 0.74597145924649 0.74597145924649 0.25402854075351 15.999 9 O 0.25402854075351 0.74597145924649 0.74597145924649 15.999 10 O 0.25402854075351 0.74597145924649 0.25402854075351 15.999 11 O 0.74597145924649 0.25402854075351 0.74597145924649 15.999 12 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.604212319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.604212319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.604212319999999 Atomic positions (fractional): 1 Be 0.12712287835471 0.12712287835471 0.62712287835471 9.012 > 1 2 Be 0.37287712164529 0.12712287835471 0.87287712164529 9.012 > 2 3 Be 0.87287712164529 0.87287712164529 0.62712287835471 9.012 > 3 4 Be 0.62712287835471 0.87287712164529 0.87287712164529 9.012 > 4 5 Be 0.12712287835471 0.62712287835471 0.12712287835471 9.012 > 1 6 Be 0.37287712164529 0.62712287835471 0.37287712164529 9.012 > 2 7 Be 0.87287712164529 0.37287712164529 0.12712287835471 9.012 > 3 8 Be 0.62712287835471 0.37287712164529 0.37287712164529 9.012 > 4 9 Be 0.62712287835471 0.12712287835471 0.12712287835471 9.012 > 1 10 Be 0.87287712164529 0.12712287835471 0.37287712164529 9.012 > 2 11 Be 0.37287712164529 0.87287712164529 0.12712287835471 9.012 > 3 12 Be 0.12712287835471 0.87287712164529 0.37287712164529 9.012 > 4 13 Be 0.62712287835471 0.62712287835471 0.62712287835471 9.012 > 1 14 Be 0.87287712164529 0.62712287835471 0.87287712164529 9.012 > 2 15 Be 0.37287712164529 0.37287712164529 0.62712287835471 9.012 > 3 16 Be 0.12712287835471 0.37287712164529 0.87287712164529 9.012 > 4 17 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 17 18 O 0.25402854075351 0.00000000000000 0.00000000000000 15.999 > 18 19 O 0.50000000000000 0.00000000000000 0.75402854075351 15.999 > 19 20 O 0.00000000000000 0.00000000000000 0.74597145924649 15.999 > 20 21 O 0.74597145924649 0.00000000000000 0.00000000000000 15.999 > 21 22 O 0.50000000000000 0.75402854075351 0.00000000000000 15.999 > 22 23 O 0.50000000000000 0.24597145924649 0.00000000000000 15.999 > 23 24 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 17 25 O 0.25402854075351 0.50000000000000 0.50000000000000 15.999 > 18 26 O 0.50000000000000 0.50000000000000 0.25402854075351 15.999 > 19 27 O 0.00000000000000 0.50000000000000 0.24597145924649 15.999 > 20 28 O 0.74597145924649 0.50000000000000 0.50000000000000 15.999 > 21 29 O 0.50000000000000 0.25402854075351 0.50000000000000 15.999 > 22 30 O 0.50000000000000 0.74597145924649 0.50000000000000 15.999 > 23 31 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 17 32 O 0.75402854075351 0.00000000000000 0.50000000000000 15.999 > 18 33 O 0.00000000000000 0.00000000000000 0.25402854075351 15.999 > 19 34 O 0.50000000000000 0.00000000000000 0.24597145924649 15.999 > 20 35 O 0.24597145924649 0.00000000000000 0.50000000000000 15.999 > 21 36 O 0.00000000000000 0.75402854075351 0.50000000000000 15.999 > 22 37 O 0.00000000000000 0.24597145924649 0.50000000000000 15.999 > 23 38 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 17 39 O 0.75402854075351 0.50000000000000 0.00000000000000 15.999 > 18 40 O 0.00000000000000 0.50000000000000 0.75402854075351 15.999 > 19 41 O 0.50000000000000 0.50000000000000 0.74597145924649 15.999 > 20 42 O 0.24597145924649 0.50000000000000 0.00000000000000 15.999 > 21 43 O 0.00000000000000 0.25402854075351 0.00000000000000 15.999 > 22 44 O 0.00000000000000 0.74597145924649 0.00000000000000 15.999 > 23 45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 45 46 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 45 47 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 45 48 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3828366 0.0000000 0.0000000 0.0000000 3.3828366 0.0000000 0.0000000 0.0000000 3.3828366 -------------------------- Born effective charges -------------------------- 1 Be 1.9544335 -0.1930497 -0.1930497 -0.1930497 1.9544335 -0.1930497 -0.1930497 -0.1930497 1.9544335 2 Be 1.9544335 0.1930497 -0.1930497 0.1930497 1.9544335 0.1930497 -0.1930497 0.1930497 1.9544335 3 Be 1.9544335 -0.1930497 0.1930497 -0.1930497 1.9544335 0.1930497 0.1930497 0.1930497 1.9544335 4 Be 1.9544335 0.1930497 0.1930497 0.1930497 1.9544335 -0.1930497 0.1930497 -0.1930497 1.9544335 5 O -1.7181127 0.0000000 0.0000000 0.0000000 -1.7181127 0.0000000 0.0000000 0.0000000 -1.7181127 6 O -2.5494587 0.0000000 0.0000000 0.0000000 -1.4854601 0.4757511 0.0000000 0.4757511 -1.4854601 7 O -1.4854601 0.4757511 0.0000000 0.4757511 -1.4854601 0.0000000 0.0000000 0.0000000 -2.5494587 8 O -1.4854601 -0.4757511 0.0000000 -0.4757511 -1.4854601 0.0000000 0.0000000 0.0000000 -2.5494587 9 O -2.5494587 0.0000000 0.0000000 0.0000000 -1.4854601 -0.4757511 0.0000000 -0.4757511 -1.4854601 10 O -1.4854601 0.0000000 0.4757511 0.0000000 -2.5494587 0.0000000 0.4757511 0.0000000 -1.4854601 11 O -1.4854601 0.0000000 -0.4757511 0.0000000 -2.5494587 0.0000000 -0.4757511 0.0000000 -1.4854601 12 Te 4.9411365 0.0000000 0.0000000 0.0000000 4.9411365 0.0000000 0.0000000 0.0000000 4.9411365 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (xzy) -0.00000016 (xzy) -0.00000016 (xyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] 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: 0.87, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 56 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 4.842 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.842 ( -0.000 0.000 -0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.210 ( -0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 -0.000) 0.000 11.101 ( 0.000 0.000 0.000) 0.000 11.101 ( -0.000 0.000 0.000) 0.000 11.101 ( 0.000 0.000 0.000) 0.000 11.197 ( -0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 16.979 ( -0.000 0.000 0.000) 0.000 16.979 ( 0.000 0.000 0.000) 0.000 19.575 ( 0.000 0.000 0.000) 0.000 19.575 ( 0.000 0.000 0.000) 0.000 19.575 ( 0.000 0.000 0.000) 0.000 20.258 ( -0.000 0.000 0.000) 0.000 20.258 ( 0.000 0.000 0.000) 0.000 20.258 ( -0.000 0.000 0.000) 0.000 21.643 ( -0.000 0.000 -0.000) 0.000 21.643 ( -0.000 0.000 0.000) 0.000 21.643 ( 0.000 0.000 0.000) 0.000 22.228 ( 0.000 0.000 -0.000) 0.000 22.228 ( -0.000 0.000 0.000) 0.000 22.347 ( 0.000 0.000 0.000) 0.000 22.347 ( 0.000 0.000 0.000) 0.000 22.347 ( 0.000 0.000 0.000) 0.000 23.667 ( 0.000 0.000 0.000) 0.000 24.267 ( -0.000 0.000 -0.000) 0.000 24.267 ( 0.000 0.000 0.000) 0.000 24.267 ( 0.000 0.000 0.000) 0.000 29.018 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -26.733 26.733 26.733) 46.303 0.987 ( -26.733 26.733 26.733) 46.303 1.938 ( -52.806 52.806 52.806) 91.463 4.958 ( -6.230 6.230 6.230) 10.791 5.000 ( -8.519 8.519 8.519) 14.755 5.000 ( -8.519 8.519 8.519) 14.755 9.191 ( 1.117 -1.117 -1.117) 1.935 9.191 ( 1.117 -1.117 -1.117) 1.935 9.609 ( -9.555 9.555 9.555) 16.550 11.043 ( 3.227 -3.227 -3.227) 5.589 11.043 ( 3.227 -3.227 -3.227) 5.589 11.181 ( 0.885 -0.885 -0.885) 1.533 11.337 ( -7.855 7.855 7.855) 13.605 11.337 ( -7.855 7.855 7.855) 13.605 11.795 ( -0.329 0.329 0.329) 0.571 17.063 ( -4.486 4.486 4.486) 7.770 17.063 ( -4.486 4.486 4.486) 7.770 19.524 ( 3.023 -3.023 -3.023) 5.237 19.524 ( 3.023 -3.023 -3.023) 5.237 19.659 ( 9.258 -9.258 -9.258) 16.035 20.254 ( 0.173 -0.173 -0.173) 0.299 20.280 ( -1.235 1.235 1.235) 2.140 20.280 ( -1.235 1.235 1.235) 2.140 21.526 ( 7.511 -7.511 -7.511) 13.009 21.526 ( 7.511 -7.511 -7.511) 13.009 21.643 ( 9.965 -9.965 -9.965) 17.260 21.906 ( 6.510 -6.510 -6.510) 11.276 21.906 ( 6.510 -6.510 -6.510) 11.276 22.740 ( -11.658 11.658 11.658) 20.193 22.740 ( -11.658 11.658 11.658) 20.193 23.583 ( 2.118 -2.118 -2.118) 3.669 24.246 ( 1.107 -1.107 -1.107) 1.917 24.246 ( 1.107 -1.107 -1.107) 1.917 24.306 ( -14.167 14.167 14.167) 24.537 28.978 ( 2.208 -2.208 -2.208) 3.825 29.886 ( 0.535 -0.535 -0.535) 0.927 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -23.452 23.452 23.452) 40.620 1.892 ( -23.452 23.452 23.452) 40.620 3.742 ( -47.127 47.127 47.127) 81.626 5.260 ( -10.080 10.080 10.080) 17.458 5.414 ( -13.868 13.868 13.868) 24.019 5.414 ( -13.868 13.868 13.868) 24.019 9.126 ( 2.467 -2.467 -2.467) 4.274 9.126 ( 2.467 -2.467 -2.467) 4.274 10.084 ( -15.989 15.989 15.989) 27.694 10.877 ( 5.863 -5.863 -5.863) 10.156 10.877 ( 5.863 -5.863 -5.863) 10.156 11.135 ( 1.603 -1.603 -1.603) 2.777 11.754 ( -15.144 15.144 15.144) 26.230 11.754 ( -15.144 15.144 15.144) 26.230 11.839 ( -2.894 2.894 2.894) 5.013 17.272 ( -6.541 6.541 6.541) 11.330 17.272 ( -6.541 6.541 6.541) 11.330 19.151 ( 19.025 -19.025 -19.025) 32.952 19.340 ( 7.356 -7.356 -7.356) 12.741 19.340 ( 7.356 -7.356 -7.356) 12.741 20.246 ( 0.283 -0.283 -0.283) 0.490 20.339 ( -1.750 1.750 1.750) 3.031 20.339 ( -1.750 1.750 1.750) 3.031 21.188 ( 8.965 -8.965 -8.965) 15.528 21.188 ( 8.965 -8.965 -8.965) 15.528 21.239 ( 11.421 -11.421 -11.421) 19.781 21.783 ( 1.831 -1.831 -1.831) 3.171 21.783 ( 1.831 -1.831 -1.831) 3.171 23.112 ( -8.890 8.890 8.890) 15.398 23.112 ( -8.890 8.890 8.890) 15.398 23.544 ( 0.254 -0.254 -0.254) 0.439 24.192 ( 1.810 -1.810 -1.810) 3.135 24.192 ( 1.810 -1.810 -1.810) 3.135 24.870 ( -16.395 16.395 16.395) 28.398 28.865 ( 4.010 -4.010 -4.010) 6.946 29.859 ( 0.881 -0.881 -0.881) 1.526 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( -18.574 18.574 18.574) 32.171 2.650 ( -18.574 18.574 18.574) 32.171 5.271 ( -37.521 37.521 37.521) 64.988 5.640 ( -10.541 10.541 10.541) 18.257 5.936 ( -14.356 14.356 14.356) 24.865 5.936 ( -14.356 14.356 14.356) 24.865 9.031 ( 2.453 -2.453 -2.453) 4.249 9.031 ( 2.453 -2.453 -2.453) 4.249 10.626 ( -11.681 11.681 11.681) 20.232 10.634 ( 7.523 -7.523 -7.523) 13.031 10.634 ( 7.523 -7.523 -7.523) 13.031 11.070 ( 1.934 -1.934 -1.934) 3.349 12.115 ( -14.736 14.736 14.736) 25.523 12.391 ( -19.728 19.728 19.728) 34.170 12.391 ( -19.728 19.728 19.728) 34.170 17.467 ( -3.080 3.080 3.080) 5.335 17.467 ( -3.080 3.080 3.080) 5.335 18.308 ( 27.604 -27.604 -27.604) 47.812 19.028 ( 8.881 -8.881 -8.881) 15.383 19.028 ( 8.881 -8.881 -8.881) 15.383 20.235 ( 0.297 -0.297 -0.297) 0.515 20.365 ( 0.825 -0.825 -0.825) 1.430 20.365 ( 0.825 -0.825 -0.825) 1.430 20.869 ( 8.940 -8.940 -8.940) 15.484 20.988 ( 1.569 -1.569 -1.569) 2.717 20.988 ( 1.569 -1.569 -1.569) 2.717 21.726 ( 1.607 -1.607 -1.607) 2.783 21.726 ( 1.607 -1.607 -1.607) 2.783 23.369 ( -5.384 5.384 5.384) 9.325 23.369 ( -5.384 5.384 5.384) 9.325 23.550 ( -0.461 0.461 0.461) 0.798 24.127 ( 1.662 -1.662 -1.662) 2.879 24.127 ( 1.662 -1.662 -1.662) 2.879 25.439 ( -14.907 14.907 14.907) 25.819 28.699 ( 5.068 -5.068 -5.068) 8.778 29.827 ( 0.890 -0.890 -0.890) 1.541 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( -12.215 12.215 12.215) 21.156 3.207 ( -12.215 12.215 12.215) 21.156 5.978 ( -7.843 7.843 7.843) 13.584 6.385 ( -10.042 10.042 10.042) 17.393 6.385 ( -10.042 10.042 10.042) 17.393 6.393 ( -24.509 24.509 24.509) 42.451 8.979 ( 0.196 -0.196 -0.196) 0.339 8.979 ( 0.196 -0.196 -0.196) 0.339 10.356 ( 7.557 -7.557 -7.557) 13.089 10.356 ( 7.557 -7.557 -7.557) 13.089 10.840 ( -1.362 1.362 1.362) 2.359 11.004 ( 1.635 -1.635 -1.635) 2.833 12.949 ( -30.100 30.100 30.100) 52.135 13.106 ( -18.977 18.977 18.977) 32.869 13.106 ( -18.977 18.977 18.977) 32.869 17.209 ( 32.988 -32.988 -32.988) 57.137 17.408 ( 6.432 -6.432 -6.432) 11.140 17.408 ( 6.432 -6.432 -6.432) 11.140 18.812 ( 2.340 -2.340 -2.340) 4.053 18.812 ( 2.340 -2.340 -2.340) 4.053 20.226 ( 0.219 -0.219 -0.219) 0.380 20.292 ( 2.590 -2.590 -2.590) 4.486 20.292 ( 2.590 -2.590 -2.590) 4.486 20.607 ( 5.598 -5.598 -5.598) 9.696 21.040 ( -3.346 3.346 3.346) 5.795 21.040 ( -3.346 3.346 3.346) 5.795 21.663 ( 1.892 -1.892 -1.892) 3.277 21.663 ( 1.892 -1.892 -1.892) 3.277 23.500 ( -2.036 2.036 2.036) 3.526 23.500 ( -2.036 2.036 2.036) 3.526 23.570 ( -0.540 0.540 0.540) 0.936 24.084 ( 0.683 -0.683 -0.683) 1.183 24.084 ( 0.683 -0.683 -0.683) 1.183 25.910 ( -10.916 10.916 10.916) 18.908 28.517 ( 4.755 -4.755 -4.755) 8.236 29.799 ( 0.606 -0.606 -0.606) 1.050 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( -4.325 4.325 4.325) 7.492 3.508 ( -4.325 4.325 4.325) 7.492 6.175 ( -2.893 2.893 2.893) 5.011 6.627 ( -3.342 3.342 3.342) 5.788 6.627 ( -3.342 3.342 3.342) 5.788 6.995 ( -8.663 8.663 8.663) 15.005 9.006 ( -1.026 1.026 1.026) 1.777 9.006 ( -1.026 1.026 1.026) 1.777 10.137 ( 3.756 -3.756 -3.756) 6.506 10.137 ( 3.756 -3.756 -3.756) 6.506 10.832 ( 0.688 -0.688 -0.688) 1.191 10.962 ( 0.651 -0.651 -0.651) 1.127 13.639 ( -8.843 8.843 8.843) 15.316 13.639 ( -8.843 8.843 8.843) 15.316 14.067 ( -27.213 27.213 27.213) 47.134 16.053 ( 27.316 -27.316 -27.316) 47.314 17.139 ( 5.699 -5.699 -5.699) 9.870 17.139 ( 5.699 -5.699 -5.699) 9.870 18.808 ( -0.721 0.721 0.721) 1.249 18.808 ( -0.721 0.721 0.721) 1.249 20.217 ( 1.223 -1.223 -1.223) 2.118 20.217 ( 1.223 -1.223 -1.223) 2.118 20.220 ( 0.080 -0.080 -0.080) 0.139 20.472 ( 1.912 -1.912 -1.912) 3.311 21.155 ( -2.206 2.206 2.206) 3.821 21.155 ( -2.206 2.206 2.206) 3.821 21.601 ( 1.221 -1.221 -1.221) 2.115 21.601 ( 1.221 -1.221 -1.221) 2.115 23.536 ( -0.296 0.296 0.296) 0.512 23.536 ( -0.296 0.296 0.296) 0.512 23.585 ( -0.228 0.228 0.228) 0.394 24.073 ( 0.049 -0.049 -0.049) 0.084 24.073 ( 0.049 -0.049 -0.049) 0.084 26.189 ( -4.192 4.192 4.192) 7.261 28.386 ( 2.110 -2.110 -2.110) 3.654 29.784 ( 0.206 -0.206 -0.206) 0.358 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.000 0.000 54.456) 54.456 1.338 ( -0.000 0.000 54.456) 54.456 1.992 ( -0.000 0.000 81.049) 81.049 4.857 ( -0.000 0.000 1.211) 1.211 5.120 ( -0.000 0.000 22.302) 22.302 5.120 ( -0.000 0.000 22.302) 22.302 9.261 ( -0.000 0.000 3.646) 3.646 9.261 ( -0.000 0.000 3.646) 3.646 9.547 ( -0.000 0.000 8.995) 8.995 11.051 ( 0.000 -0.000 -4.414) 4.414 11.051 ( 0.000 -0.000 -4.414) 4.414 11.308 ( -0.000 0.000 9.873) 9.873 11.308 ( -0.000 0.000 9.873) 9.873 11.337 ( -0.000 0.000 11.473) 11.473 11.702 ( 0.000 -0.000 -6.144) 6.144 16.959 ( 0.000 -0.000 -1.699) 1.699 17.228 ( -0.000 0.000 19.453) 19.453 19.472 ( 0.000 -0.000 -9.523) 9.523 19.472 ( 0.000 -0.000 -9.523) 9.523 19.643 ( 0.000 -0.000 -13.921) 13.921 20.256 ( 0.000 -0.000 -0.129) 0.129 20.292 ( -0.000 0.000 3.302) 3.302 20.292 ( -0.000 0.000 3.302) 3.302 21.342 ( 0.000 -0.000 -30.258) 30.258 21.454 ( 0.000 -0.000 -11.704) 11.704 21.454 ( 0.000 -0.000 -11.704) 11.704 22.135 ( 0.000 -0.000 -7.674) 7.674 22.512 ( -0.000 0.000 10.193) 10.193 22.512 ( -0.000 0.000 10.193) 10.193 22.518 ( -0.000 0.000 12.900) 12.900 23.548 ( 0.000 -0.000 -4.970) 4.970 24.288 ( -0.000 0.000 1.699) 1.699 24.288 ( -0.000 0.000 1.699) 1.699 24.294 ( -0.000 0.000 19.719) 19.719 28.967 ( 0.000 -0.000 -3.996) 3.996 29.891 ( 0.000 -0.000 -0.438) 0.438 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -3.321 3.321 51.088) 51.304 2.060 ( -7.166 7.166 47.158) 48.234 3.394 ( -33.007 33.007 62.962) 78.379 5.004 ( -10.379 10.379 1.532) 14.757 5.483 ( -3.861 3.861 29.233) 29.738 5.502 ( -5.279 5.279 29.335) 30.270 9.195 ( 6.474 -6.474 3.215) 9.703 9.265 ( 3.295 -3.295 3.417) 5.778 9.853 ( -13.247 13.247 9.827) 21.155 10.937 ( 3.786 -3.786 -6.667) 8.551 10.966 ( 3.289 -3.289 -3.013) 5.542 11.281 ( 7.022 -7.022 9.715) 13.892 11.490 ( -6.154 6.154 5.503) 10.297 11.745 ( -11.935 11.935 22.209) 27.895 11.764 ( -7.757 7.757 4.365) 11.807 17.014 ( -6.588 6.588 -3.217) 9.856 17.491 ( 0.130 -0.130 23.094) 23.095 19.198 ( 9.596 -9.596 -23.779) 27.379 19.278 ( 3.263 -3.263 -16.814) 17.436 19.422 ( 3.043 -3.043 -11.012) 11.823 20.248 ( 0.383 -0.383 -0.206) 0.579 20.356 ( -0.214 0.214 4.332) 4.343 20.363 ( -1.264 1.264 5.556) 5.836 20.902 ( 2.247 -2.247 -27.614) 27.796 21.250 ( 5.540 -5.540 -9.432) 12.261 21.422 ( -4.559 4.559 -12.739) 14.277 21.948 ( 4.824 -4.824 -4.209) 8.016 22.023 ( 24.867 -24.867 11.325) 36.946 22.782 ( -10.892 10.892 3.100) 15.712 23.084 ( -13.154 13.154 9.585) 20.927 23.523 ( -1.422 1.422 -2.744) 3.401 24.213 ( 4.752 -4.752 0.614) 6.748 24.288 ( 2.004 -2.004 2.401) 3.715 24.749 ( -13.110 13.110 20.554) 27.681 28.888 ( 2.095 -2.095 -4.936) 5.757 29.864 ( 1.200 -1.200 -1.363) 2.177 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( -6.761 6.761 43.668) 44.703 2.746 ( -7.402 7.402 37.019) 38.471 4.853 ( -34.189 34.189 42.649) 64.473 5.345 ( -15.621 15.621 1.195) 22.123 5.963 ( -5.390 5.390 30.675) 31.607 6.025 ( -6.859 6.859 31.801) 33.247 9.072 ( 5.937 -5.937 2.052) 8.643 9.193 ( 5.261 -5.261 2.658) 7.901 10.301 ( -15.069 15.069 0.681) 21.322 10.721 ( 6.469 -6.469 -8.486) 12.478 10.854 ( 5.734 -5.734 5.780) 9.958 11.220 ( 7.427 -7.427 9.162) 13.938 11.684 ( -13.912 13.912 -7.241) 20.965 12.254 ( -15.323 15.323 28.314) 35.655 12.392 ( -15.187 15.187 29.752) 36.694 17.154 ( -8.863 8.863 -7.063) 14.388 17.702 ( 3.350 -3.350 13.561) 14.365 18.513 ( 18.825 -18.825 -29.216) 39.526 18.935 ( 4.793 -4.793 -21.727) 22.759 19.183 ( 6.411 -6.411 -10.096) 13.570 20.236 ( 0.396 -0.396 -0.214) 0.600 20.339 ( 1.430 -1.430 -4.657) 5.077 20.454 ( 0.452 -0.452 5.932) 5.966 20.696 ( -3.730 3.730 -10.463) 11.718 21.043 ( 4.042 -4.042 -2.709) 6.325 21.271 ( 9.303 -9.303 -3.238) 13.549 21.705 ( 8.028 -8.028 3.391) 11.849 21.824 ( 2.431 -2.431 -3.429) 4.856 23.047 ( -10.615 10.615 -2.307) 15.188 23.412 ( -6.447 6.447 5.681) 10.743 23.540 ( -1.840 1.840 -0.456) 2.641 24.102 ( 3.592 -3.592 -1.505) 5.298 24.255 ( 3.352 -3.352 3.072) 5.648 25.327 ( -13.725 13.725 20.293) 28.081 28.750 ( 4.197 -4.197 -5.394) 8.020 29.812 ( 0.788 -0.788 -2.896) 3.103 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( -4.872 4.872 26.641) 27.517 3.292 ( -3.698 3.698 37.072) 37.439 5.724 ( -14.705 14.705 -0.514) 20.802 5.974 ( -26.733 26.733 20.341) 42.931 6.428 ( -3.716 3.716 26.988) 27.495 6.543 ( -4.717 4.717 30.067) 30.798 8.990 ( 2.967 -2.967 3.507) 5.468 9.104 ( 4.362 -4.362 2.736) 6.748 10.402 ( 1.233 -1.233 -7.207) 7.415 10.444 ( 7.391 -7.391 -9.112) 13.867 10.882 ( 1.961 -1.961 8.162) 8.620 11.151 ( 7.315 -7.315 9.209) 13.850 12.141 ( -31.057 31.057 -4.901) 44.194 13.095 ( -19.117 19.117 41.276) 49.342 13.116 ( -14.205 14.205 28.890) 35.189 17.189 ( -3.491 3.491 -14.180) 15.015 17.309 ( 20.185 -20.185 -38.505) 47.933 17.897 ( 16.526 -16.526 2.100) 23.466 18.636 ( -1.204 1.204 -16.574) 16.661 18.939 ( 5.129 -5.129 -4.433) 8.502 20.226 ( 0.337 -0.337 0.159) 0.503 20.255 ( 0.111 -0.111 -4.593) 4.595 20.445 ( 4.982 -4.982 3.896) 8.051 20.662 ( 2.688 -2.688 -3.681) 5.292 21.027 ( -1.758 1.758 3.135) 4.000 21.073 ( 4.482 -4.482 5.066) 8.115 21.638 ( 1.030 -1.030 0.133) 1.463 21.725 ( 2.140 -2.140 -4.456) 5.387 23.236 ( -8.949 8.949 -4.840) 13.550 23.508 ( -2.768 2.768 -4.394) 5.884 23.609 ( -0.103 0.103 4.059) 4.062 24.032 ( 0.566 -0.566 -0.927) 1.225 24.209 ( 3.712 -3.712 3.644) 6.391 25.855 ( -10.299 10.299 18.693) 23.698 28.568 ( 4.984 -4.984 -5.973) 9.238 29.764 ( -0.309 0.309 -3.997) 4.021 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.596 ( 0.093 -0.093 16.115) 16.116 3.710 ( 3.132 -3.132 30.651) 30.970 5.999 ( -9.839 9.839 -3.600) 14.373 6.570 ( -10.863 10.863 4.714) 16.070 6.747 ( 1.173 -1.173 20.233) 20.301 6.940 ( -3.620 3.620 17.194) 17.940 9.027 ( -0.194 0.194 7.335) 7.341 9.058 ( 2.145 -2.145 1.736) 3.495 10.188 ( 5.067 -5.067 -6.314) 9.551 10.246 ( 5.724 -5.724 -0.908) 8.145 10.877 ( 3.153 -3.153 3.237) 5.510 11.098 ( 6.539 -6.539 9.982) 13.607 12.905 ( -34.450 34.450 -7.823) 49.344 13.646 ( -6.254 6.254 13.122) 15.825 14.100 ( -18.909 18.909 47.042) 54.111 16.219 ( 24.308 -24.308 -44.560) 56.279 17.047 ( -0.642 0.642 -10.106) 10.146 17.479 ( 18.004 -18.004 -1.923) 25.534 18.617 ( -8.020 8.020 -8.251) 14.026 18.825 ( 1.486 -1.486 -4.425) 4.898 20.224 ( 0.393 -0.393 0.919) 1.075 20.233 ( 0.283 -0.283 1.620) 1.669 20.350 ( 5.827 -5.827 3.197) 8.839 20.521 ( 4.554 -4.554 -0.771) 6.487 21.134 ( -1.877 1.877 4.386) 5.126 21.134 ( -2.637 2.637 3.341) 5.007 21.609 ( 1.860 -1.860 -6.634) 7.137 21.633 ( 1.023 -1.023 3.338) 3.638 23.371 ( -7.125 7.125 -4.180) 10.909 23.490 ( -2.088 2.088 -8.435) 8.937 23.608 ( 1.923 -1.923 1.304) 3.016 24.048 ( -1.196 1.196 1.074) 2.004 24.167 ( 3.460 -3.460 3.749) 6.164 26.232 ( -3.515 3.515 15.247) 16.037 28.396 ( 2.833 -2.833 -5.609) 6.893 29.734 ( -1.384 1.384 -4.474) 4.884 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 7.007 -7.007 5.482) 11.325 3.858 ( 12.056 -12.056 24.244) 29.639 6.094 ( -3.221 3.221 -6.777) 8.166 6.676 ( 2.345 -2.345 -1.823) 3.784 6.846 ( 7.163 -7.163 13.018) 16.495 7.039 ( 3.253 -3.253 -3.547) 5.809 9.002 ( 2.347 -2.347 -3.114) 4.552 9.127 ( 1.734 -1.734 10.320) 10.607 10.109 ( -1.660 1.660 1.107) 2.595 10.173 ( 1.673 -1.673 5.254) 5.761 10.858 ( 1.602 -1.602 4.084) 4.671 11.083 ( 5.284 -5.284 11.187) 13.454 13.349 ( -12.020 12.020 -22.066) 27.854 13.631 ( 6.795 -6.795 -14.159) 17.112 14.653 ( 21.038 -21.038 5.090) 30.184 15.636 ( -19.746 19.746 4.150) 28.232 17.133 ( -7.186 7.186 9.887) 14.178 17.144 ( 5.646 -5.646 0.419) 7.995 18.718 ( 0.221 -0.221 -9.954) 9.959 18.736 ( -6.955 6.955 -4.203) 10.696 20.219 ( 1.476 -1.476 0.775) 2.226 20.271 ( -0.084 0.084 4.684) 4.685 20.277 ( 2.842 -2.842 3.815) 5.542 20.477 ( 0.673 -0.673 4.395) 4.497 21.175 ( 1.404 -1.404 -1.079) 2.260 21.184 ( 0.727 -0.727 0.530) 1.157 21.510 ( -1.533 1.533 -7.260) 7.577 21.681 ( 0.644 -0.644 8.021) 8.073 23.402 ( -1.145 1.145 -12.481) 12.585 23.488 ( -5.507 5.507 -1.211) 7.882 23.585 ( 0.420 -0.420 -0.107) 0.604 24.093 ( -0.884 0.884 2.141) 2.479 24.127 ( 3.404 -3.404 2.960) 5.651 26.350 ( 6.095 -6.095 8.645) 12.207 28.336 ( -2.190 2.190 -2.258) 3.833 29.723 ( -2.233 2.233 -4.515) 5.510 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.395 ( 14.215 -14.215 -3.850) 20.468 3.717 ( 21.167 -21.167 19.075) 35.495 5.991 ( 3.715 -3.715 -9.126) 10.530 6.408 ( 11.924 -11.924 -17.530) 24.324 6.714 ( 13.551 -13.551 6.158) 20.129 6.718 ( 15.272 -15.272 -9.224) 23.485 8.905 ( 0.579 -0.579 -4.747) 4.817 9.185 ( 5.006 -5.006 14.347) 15.999 10.266 ( -6.826 6.826 5.527) 11.123 10.285 ( -4.751 4.751 4.923) 8.330 10.890 ( 1.543 -1.543 5.832) 6.227 11.112 ( 4.094 -4.094 12.140) 13.450 12.876 ( 13.668 -13.668 -41.625) 45.894 13.090 ( 13.923 -13.923 -29.252) 35.261 13.930 ( 32.628 -32.628 0.898) 46.152 16.547 ( -34.341 34.341 10.381) 49.663 17.289 ( -10.094 10.094 12.581) 19.028 17.515 ( -7.189 7.189 17.679) 20.395 18.614 ( -3.332 3.332 -10.609) 11.608 18.838 ( -4.150 4.150 0.794) 5.922 20.190 ( 0.124 -0.124 -0.968) 0.983 20.300 ( 0.540 -0.540 5.419) 5.472 20.342 ( -1.264 1.264 4.247) 4.608 20.584 ( -2.144 2.144 8.850) 9.355 21.052 ( 3.606 -3.606 -6.367) 8.157 21.134 ( 3.392 -3.392 2.113) 5.242 21.513 ( -4.325 4.325 -5.615) 8.303 21.772 ( 0.643 -0.643 8.758) 8.805 23.253 ( -1.883 1.883 -18.421) 18.613 23.580 ( 0.154 -0.154 0.198) 0.294 23.600 ( -2.882 2.882 2.316) 4.688 24.071 ( 3.144 -3.144 0.910) 4.539 24.143 ( -0.611 0.611 3.378) 3.487 26.156 ( 14.261 -14.261 0.945) 20.190 28.439 ( -5.759 5.759 2.239) 8.447 29.733 ( -2.883 2.883 -4.080) 5.768 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 20.501 -20.501 -9.997) 30.667 3.319 ( 29.160 -29.160 15.840) 44.176 5.627 ( 27.484 -27.484 -32.618) 50.741 5.718 ( 8.941 -8.941 -9.910) 16.065 6.195 ( 20.040 -20.040 -6.156) 29.002 6.356 ( 19.363 -19.363 1.126) 27.407 8.895 ( -3.407 3.407 -2.529) 5.442 9.257 ( 5.137 -5.137 18.025) 19.434 10.417 ( -4.689 4.689 -9.167) 11.314 10.516 ( -8.140 8.140 5.086) 12.585 10.885 ( 6.048 -6.048 9.698) 12.930 11.170 ( 3.415 -3.415 12.212) 13.132 12.084 ( 10.591 -10.591 -30.564) 34.037 12.378 ( 14.352 -14.352 -29.746) 36.011 13.127 ( 34.862 -34.862 0.690) 49.308 17.163 ( -13.395 13.395 -8.118) 20.610 17.736 ( 3.945 -3.945 9.399) 10.930 17.915 ( -25.223 25.223 18.551) 40.206 18.715 ( -13.018 13.018 -3.437) 18.728 19.018 ( -7.000 7.000 7.866) 12.644 20.194 ( -1.720 1.720 -1.796) 3.024 20.360 ( 0.309 -0.309 5.038) 5.057 20.427 ( -1.458 1.458 4.164) 4.646 20.700 ( -1.565 1.565 -0.801) 2.353 20.927 ( -0.462 0.462 -4.941) 4.984 21.187 ( 0.130 -0.130 18.468) 18.469 21.554 ( -4.427 4.427 -5.511) 8.341 21.851 ( 0.724 -0.724 7.646) 7.715 23.047 ( -2.620 2.620 -25.300) 25.570 23.578 ( 0.768 -0.768 1.200) 1.619 23.639 ( 4.394 -4.394 4.774) 7.836 24.025 ( -0.671 0.671 -1.806) 2.040 24.204 ( -0.557 0.557 4.368) 4.439 25.731 ( 18.872 -18.872 -4.205) 27.018 28.626 ( -6.013 6.013 4.081) 9.432 29.764 ( -3.213 3.213 -2.939) 5.411 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 25.792 -25.792 -10.823) 38.048 2.713 ( 35.443 -35.443 12.214) 51.591 4.389 ( 43.565 -43.565 -28.859) 68.034 5.367 ( 10.819 -10.819 -7.323) 16.962 5.640 ( 19.077 -19.077 -6.190) 27.680 5.857 ( 21.663 -21.663 -0.534) 30.641 8.984 ( -5.132 5.132 -0.996) 7.326 9.345 ( 5.310 -5.310 15.727) 17.428 10.154 ( 8.587 -8.587 -20.042) 23.434 10.755 ( -7.643 7.643 2.776) 11.160 10.939 ( 0.510 -0.510 11.191) 11.214 11.231 ( 3.193 -3.193 10.724) 11.635 11.729 ( 0.281 -0.281 -11.784) 11.791 11.755 ( 11.256 -11.256 -21.259) 26.559 12.336 ( 29.901 -29.901 -0.739) 42.293 17.175 ( 0.806 -0.806 -7.103) 7.193 17.593 ( 11.909 -11.909 2.440) 17.018 18.720 ( -26.828 26.828 6.252) 38.452 19.086 ( -15.882 15.882 2.598) 22.610 19.294 ( -7.313 7.313 6.088) 12.001 20.220 ( -1.618 1.618 -0.920) 2.466 20.366 ( 2.238 -2.238 0.996) 3.318 20.465 ( 4.455 -4.455 5.075) 8.090 20.738 ( -10.319 10.319 -8.190) 16.734 21.028 ( -9.503 9.503 2.280) 13.632 21.499 ( -2.175 2.175 21.780) 21.996 21.590 ( -3.911 3.911 -5.044) 7.486 21.961 ( -0.598 0.598 14.517) 14.541 22.771 ( -2.095 2.095 -30.263) 30.407 23.479 ( 12.241 -12.241 2.691) 17.519 23.571 ( 1.089 -1.089 1.399) 2.081 24.074 ( -4.290 4.290 -1.251) 6.194 24.266 ( -0.228 0.228 3.843) 3.857 25.187 ( 20.990 -20.990 -5.615) 30.211 28.801 ( -4.895 4.895 2.844) 7.484 29.813 ( -2.856 2.856 -1.201) 4.214 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 29.481 -29.481 0.000) 41.692 1.908 ( 38.679 -38.679 0.000) 54.700 2.973 ( 56.463 -56.463 0.000) 79.850 5.074 ( 9.095 -9.095 0.000) 12.862 5.192 ( 14.201 -14.201 0.000) 20.084 5.356 ( 19.049 -19.049 0.000) 26.940 9.095 ( -4.408 4.408 0.000) 6.234 9.327 ( 4.813 -4.813 0.000) 6.807 9.766 ( 10.943 -10.943 0.000) 15.476 10.939 ( -6.153 6.153 0.000) 8.702 11.037 ( -1.942 1.942 0.000) 2.746 11.246 ( 2.386 -2.386 0.000) 3.375 11.383 ( 7.427 -7.427 0.000) 10.504 11.603 ( 10.672 -10.672 0.000) 15.092 11.806 ( 7.994 -7.994 0.000) 11.305 17.070 ( 3.152 -3.152 0.000) 4.458 17.306 ( 12.012 -12.012 0.000) 16.987 19.288 ( -17.099 17.099 0.000) 24.182 19.444 ( -12.065 12.065 0.000) 17.062 19.472 ( -4.521 4.521 0.000) 6.393 20.244 ( -0.792 0.792 0.000) 1.120 20.312 ( 2.163 -2.163 0.000) 3.059 20.365 ( 5.047 -5.047 0.000) 7.137 21.041 ( -18.146 18.146 0.000) 25.662 21.366 ( -14.707 14.707 0.000) 20.799 21.636 ( -3.759 3.759 0.000) 5.315 21.676 ( -2.061 2.061 0.000) 2.914 22.212 ( -2.124 2.124 0.000) 3.003 22.495 ( 0.981 -0.981 0.000) 1.387 23.149 ( 16.110 -16.110 0.000) 22.783 23.565 ( -0.002 0.002 0.000) 0.004 24.168 ( -3.839 3.839 0.000) 5.430 24.291 ( 0.458 -0.458 0.000) 0.647 24.641 ( 20.288 -20.288 0.000) 28.692 28.921 ( -3.665 3.665 0.000) 5.183 29.863 ( -1.703 1.703 0.000) 2.408 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( -0.000 0.000 48.141) 48.141 2.572 ( -0.000 0.000 48.141) 48.141 3.815 ( -0.000 0.000 70.083) 70.083 4.896 ( -0.000 0.000 1.964) 1.964 5.835 ( -0.000 0.000 35.748) 35.748 5.835 ( -0.000 0.000 35.748) 35.748 9.342 ( -0.000 0.000 2.339) 2.339 9.342 ( -0.000 0.000 2.339) 2.339 9.813 ( -0.000 0.000 11.428) 11.428 10.887 ( 0.000 -0.000 -9.267) 9.267 10.887 ( 0.000 -0.000 -9.267) 9.267 11.613 ( -0.000 0.000 2.133) 2.133 11.695 ( -0.000 0.000 22.824) 22.824 11.695 ( -0.000 0.000 22.824) 22.824 11.726 ( -0.000 0.000 20.540) 20.540 16.893 ( 0.000 -0.000 -3.962) 3.962 17.783 ( -0.000 0.000 22.903) 22.903 19.079 ( 0.000 -0.000 -23.526) 23.526 19.079 ( 0.000 -0.000 -23.526) 23.526 19.228 ( 0.000 -0.000 -19.483) 19.483 20.255 ( -0.000 0.000 0.165) 0.165 20.418 ( -0.000 0.000 6.534) 6.534 20.418 ( -0.000 0.000 6.534) 6.534 20.578 ( 0.000 -0.000 -30.693) 30.693 21.228 ( 0.000 -0.000 -5.533) 5.533 21.228 ( 0.000 -0.000 -5.533) 5.533 21.876 ( 0.000 -0.000 -13.565) 13.565 22.728 ( -0.000 0.000 7.046) 7.046 22.728 ( -0.000 0.000 7.046) 7.046 22.742 ( -0.000 0.000 6.077) 6.077 23.463 ( 0.000 -0.000 -2.916) 2.916 24.342 ( -0.000 0.000 2.633) 2.633 24.342 ( -0.000 0.000 2.633) 2.633 24.796 ( -0.000 0.000 20.825) 20.825 28.849 ( 0.000 -0.000 -5.361) 5.361 29.869 ( 0.000 -0.000 -1.500) 1.500 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.131 ( -1.026 1.026 41.355) 41.381 3.154 ( -2.304 2.304 45.849) 45.965 4.800 ( -16.060 16.060 52.505) 57.207 5.045 ( -9.941 9.941 1.828) 14.178 6.300 ( -1.458 1.458 37.488) 37.545 6.326 ( -3.437 3.437 37.953) 38.263 9.284 ( 6.220 -6.220 3.067) 9.315 9.320 ( 3.151 -3.151 0.674) 4.506 10.017 ( -8.087 8.087 3.135) 11.859 10.721 ( 3.381 -3.381 -11.455) 12.413 10.868 ( -6.615 6.615 -6.633) 11.468 11.565 ( 5.988 -5.988 9.204) 12.508 11.655 ( 13.373 -13.373 21.335) 28.511 12.242 ( -14.937 14.937 31.409) 37.852 12.374 ( -16.008 16.008 29.735) 37.373 16.902 ( -5.129 5.129 -6.292) 9.602 17.933 ( 5.840 -5.840 4.721) 9.513 18.557 ( 12.477 -12.477 -26.331) 31.697 18.726 ( 2.578 -2.578 -28.535) 28.767 19.068 ( -2.410 2.410 -17.268) 17.601 20.248 ( 0.589 -0.589 -14.920) 14.944 20.251 ( 0.589 -0.589 0.523) 0.983 20.513 ( -1.289 1.289 5.675) 5.961 20.547 ( -3.786 3.786 2.376) 5.857 21.129 ( 4.587 -4.587 -0.151) 6.488 21.236 ( -2.661 2.661 -1.402) 4.016 21.732 ( -1.751 1.751 -12.454) 12.698 22.237 ( 23.993 -23.993 6.664) 34.580 22.858 ( -4.986 4.986 2.513) 7.485 23.217 ( -13.024 13.024 0.960) 18.444 23.460 ( -2.855 2.855 -2.133) 4.567 24.255 ( 7.403 -7.403 2.607) 10.790 24.352 ( 1.776 -1.776 2.722) 3.703 25.227 ( -13.312 13.312 18.389) 26.317 28.762 ( 2.154 -2.154 -5.230) 6.052 29.819 ( 2.035 -2.035 -2.379) 3.733 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.583 ( 0.189 -0.189 32.015) 32.016 3.753 ( -2.119 2.119 43.646) 43.749 5.363 ( -14.284 14.284 0.306) 20.203 5.700 ( -17.824 17.824 27.511) 37.312 6.762 ( -0.242 0.242 34.789) 34.790 6.856 ( -2.629 2.629 35.646) 35.839 9.165 ( 6.326 -6.326 4.400) 9.970 9.229 ( 4.233 -4.233 -0.024) 5.986 10.219 ( -8.272 8.272 -5.045) 12.740 10.468 ( 5.286 -5.286 -12.572) 14.626 11.025 ( -6.555 6.555 3.109) 9.778 11.586 ( 13.520 -13.520 21.281) 28.608 11.607 ( -4.144 4.144 6.928) 9.075 13.117 ( -14.707 14.707 29.239) 35.882 13.119 ( -20.460 20.460 42.351) 51.292 16.932 ( -4.806 4.806 -11.158) 13.065 17.341 ( 21.544 -21.544 -39.308) 49.734 18.151 ( 7.849 -7.849 -8.998) 14.290 18.358 ( -1.193 1.193 -25.357) 25.413 18.918 ( 0.067 -0.067 -11.952) 11.953 20.186 ( -1.850 1.850 -0.204) 2.624 20.245 ( 0.569 -0.569 1.094) 1.358 20.577 ( 1.403 -1.403 3.566) 4.081 20.643 ( -2.085 2.085 0.543) 2.998 21.059 ( 1.908 -1.908 3.348) 4.301 21.267 ( 2.652 -2.652 4.529) 5.881 21.646 ( -1.499 1.499 -9.841) 10.066 21.825 ( 14.597 -14.597 5.550) 21.376 23.005 ( -6.661 6.661 -1.426) 9.527 23.345 ( -3.885 3.885 -7.823) 9.559 23.586 ( -5.301 5.301 1.509) 7.647 24.119 ( 5.839 -5.839 2.678) 8.681 24.328 ( 2.832 -2.832 2.881) 4.933 25.783 ( -14.442 14.442 16.957) 26.546 28.613 ( 4.735 -4.735 -5.909) 8.931 29.733 ( 1.855 -1.855 -3.471) 4.351 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.873 ( 3.157 -3.157 22.342) 22.784 4.254 ( 3.238 -3.238 40.800) 41.056 5.682 ( -12.763 12.763 -2.667) 18.245 6.285 ( -14.520 14.520 5.800) 21.339 7.106 ( 3.745 -3.745 28.367) 28.857 7.224 ( 3.793 -3.793 25.099) 25.666 9.134 ( 3.306 -3.306 -0.675) 4.724 9.138 ( 1.285 -1.285 7.613) 7.827 10.201 ( 4.316 -4.316 -10.769) 12.378 10.273 ( -1.852 1.852 -4.436) 5.152 11.118 ( 6.313 -6.313 12.033) 14.983 11.525 ( 12.981 -12.981 21.785) 28.488 12.051 ( -27.570 27.570 -0.200) 38.991 13.656 ( -6.069 6.069 13.260) 15.795 14.174 ( -21.772 21.772 46.881) 56.088 16.244 ( 24.479 -24.479 -46.696) 58.129 16.880 ( -3.577 3.577 -8.582) 9.963 17.775 ( 12.308 -12.308 -13.501) 22.028 18.252 ( -10.177 10.177 -15.788) 21.364 18.769 ( 1.014 -1.014 -11.442) 11.531 20.252 ( 0.391 -0.391 1.928) 2.006 20.264 ( -0.315 0.315 6.286) 6.302 20.530 ( 5.151 -5.151 3.098) 7.916 20.639 ( 2.769 -2.769 1.134) 4.077 21.111 ( -2.261 2.261 2.756) 4.221 21.227 ( 4.746 -4.746 6.707) 9.488 21.542 ( 1.000 -1.000 -9.179) 9.288 21.709 ( 2.096 -2.096 5.323) 6.093 23.147 ( -7.448 7.448 -2.673) 10.867 23.318 ( -2.765 2.765 -9.076) 9.883 23.649 ( 0.207 -0.207 -1.322) 1.354 24.066 ( 1.542 -1.542 3.147) 3.828 24.292 ( 3.147 -3.147 3.140) 5.447 26.284 ( -9.961 9.961 16.464) 21.668 28.406 ( 5.159 -5.159 -7.577) 10.519 29.659 ( 0.352 -0.352 -4.334) 4.362 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.945 ( 8.598 -8.598 12.428) 17.387 4.540 ( 11.920 -11.920 36.348) 40.066 5.888 ( -8.022 8.022 -4.883) 12.351 6.542 ( -7.961 7.961 -7.904) 13.756 7.241 ( 9.092 -9.092 19.626) 23.463 7.242 ( 11.113 -11.113 8.708) 17.968 9.033 ( 3.448 -3.448 -3.877) 6.230 9.276 ( -1.690 1.690 12.760) 12.982 10.061 ( -1.022 1.022 -4.178) 4.421 10.247 ( 0.469 -0.469 -1.509) 1.648 11.094 ( 8.540 -8.540 16.310) 20.295 11.492 ( 11.823 -11.823 22.553) 28.075 12.683 ( -24.565 24.565 -10.942) 36.423 13.629 ( 7.364 -7.364 -14.353) 17.733 15.033 ( 9.256 -9.256 -6.077) 14.432 15.349 ( -8.564 8.564 9.890) 15.636 17.041 ( -10.018 10.018 9.496) 17.055 17.306 ( 11.437 -11.437 -12.075) 20.185 18.396 ( -13.509 13.509 -10.551) 21.825 18.597 ( 1.000 -1.000 -12.864) 12.942 20.266 ( 0.825 -0.825 2.191) 2.482 20.313 ( 0.975 -0.975 3.380) 3.650 20.439 ( 5.524 -5.524 4.435) 8.983 20.615 ( 2.579 -2.579 7.910) 8.710 21.184 ( -1.112 1.112 -0.354) 1.611 21.222 ( 1.342 -1.342 3.489) 3.972 21.386 ( 1.358 -1.358 -9.769) 9.956 21.766 ( -0.491 0.491 5.098) 5.145 23.256 ( -0.029 0.029 -8.115) 8.115 23.302 ( -7.742 7.742 -1.720) 11.083 23.589 ( 1.169 -1.169 -3.271) 3.665 24.095 ( -0.659 0.659 2.429) 2.602 24.253 ( 3.389 -3.389 3.125) 5.722 26.599 ( 0.607 -0.607 14.601) 14.627 28.238 ( -0.129 0.129 -7.639) 7.641 29.614 ( -1.223 1.223 -4.838) 5.138 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.755 ( 15.099 -15.099 3.596) 21.653 4.542 ( 20.949 -20.949 29.689) 41.942 5.941 ( -1.288 1.288 -5.129) 5.443 6.437 ( 5.470 -5.470 -17.330) 18.978 6.972 ( 13.371 -13.371 -0.873) 18.929 7.142 ( 13.935 -13.935 10.297) 22.235 8.890 ( 2.962 -2.962 -5.069) 6.576 9.475 ( 0.954 -0.954 17.798) 17.849 10.147 ( -6.589 6.589 1.369) 9.418 10.224 ( -1.190 1.190 -4.033) 4.370 11.129 ( 6.688 -6.688 19.935) 22.065 11.498 ( 10.453 -10.453 22.602) 27.007 12.653 ( 5.363 -5.363 -34.140) 34.972 13.077 ( 14.222 -14.222 -28.702) 35.048 14.469 ( 12.901 -12.901 -9.561) 20.598 16.065 ( -16.200 16.200 19.479) 30.071 17.150 ( -8.280 8.280 0.292) 11.713 17.492 ( -11.604 11.604 16.446) 23.233 18.433 ( -0.196 0.196 -11.547) 11.551 18.606 ( -12.343 12.343 -6.282) 18.552 20.236 ( 3.061 -3.061 0.537) 4.362 20.335 ( -0.877 0.877 1.530) 1.970 20.412 ( 2.365 -2.365 7.229) 7.966 20.697 ( 0.346 -0.346 9.797) 9.809 21.064 ( 4.819 -4.819 -8.699) 11.050 21.242 ( 1.250 -1.250 6.718) 6.947 21.347 ( -3.917 3.917 -4.225) 6.967 21.823 ( -1.550 1.550 -0.252) 2.206 23.095 ( 4.548 -4.548 -9.806) 11.727 23.473 ( -7.353 7.353 -0.233) 10.401 23.560 ( -1.395 1.395 -1.877) 2.724 24.145 ( -1.366 1.366 1.864) 2.685 24.196 ( 4.299 -4.299 2.386) 6.532 26.560 ( 13.556 -13.556 7.792) 20.694 28.275 ( -7.778 7.778 -2.639) 11.311 29.603 ( -2.628 2.628 -4.638) 5.943 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( 20.788 -20.788 -1.370) 29.431 4.250 ( 28.111 -28.111 19.251) 44.171 5.827 ( 6.067 -6.067 -3.805) 9.386 5.882 ( 20.396 -20.396 -19.214) 34.658 6.606 ( 16.820 -16.820 -1.812) 23.857 6.833 ( 18.120 -18.120 2.943) 25.794 8.815 ( -0.729 0.729 -2.170) 2.402 9.640 ( 5.179 -5.179 21.031) 22.270 10.183 ( -3.383 3.383 -13.190) 14.031 10.358 ( -8.584 8.584 1.935) 12.294 11.218 ( 7.761 -7.761 20.831) 23.545 11.520 ( 9.182 -9.182 19.442) 23.379 11.956 ( 11.090 -11.090 -32.974) 36.514 12.381 ( 14.540 -14.540 -26.189) 33.298 13.932 ( 29.326 -29.326 -0.348) 41.475 16.642 ( -22.936 22.936 0.738) 32.445 17.587 ( -18.165 18.165 8.407) 27.031 17.847 ( -3.762 3.762 8.031) 9.634 18.391 ( -7.152 7.152 -6.268) 11.900 18.851 ( -11.406 11.406 0.336) 16.134 20.173 ( 1.557 -1.557 -0.392) 2.237 20.389 ( -2.413 2.413 0.638) 3.472 20.462 ( 1.539 -1.539 6.906) 7.241 20.756 ( 2.402 -2.402 2.759) 4.377 20.861 ( 2.136 -2.136 -7.990) 8.542 21.397 ( -1.780 1.780 19.286) 19.449 21.403 ( -3.950 3.950 -2.642) 6.180 21.836 ( -3.884 3.884 -7.310) 9.143 22.828 ( 6.057 -6.057 -11.998) 14.742 23.587 ( -1.101 1.101 0.224) 1.573 23.636 ( -5.639 5.639 0.739) 8.009 24.098 ( 5.459 -5.459 0.837) 7.765 24.204 ( -1.880 1.880 1.432) 3.020 26.196 ( 20.136 -20.136 1.461) 28.514 28.483 ( -8.940 8.940 1.164) 12.696 29.633 ( -3.845 3.845 -2.974) 6.198 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 24.865 -24.865 0.000) 35.165 3.638 ( 33.027 -33.027 0.000) 46.707 5.118 ( 31.973 -31.973 0.000) 45.217 5.592 ( 10.678 -10.678 0.000) 15.101 6.118 ( 21.997 -21.997 0.000) 31.109 6.374 ( 21.094 -21.094 0.000) 29.832 8.865 ( -4.002 4.002 0.000) 5.659 9.641 ( 7.808 -7.808 0.000) 11.043 10.110 ( 0.293 -0.293 0.000) 0.415 10.578 ( -8.500 8.500 0.000) 12.021 11.133 ( 9.232 -9.232 0.000) 13.056 11.466 ( 7.213 -7.213 0.000) 10.200 11.627 ( -0.120 0.120 0.000) 0.170 11.867 ( 12.436 -12.436 0.000) 17.587 13.130 ( 35.301 -35.301 0.000) 49.922 17.058 ( -9.654 9.654 0.000) 13.653 17.846 ( 6.753 -6.753 0.000) 9.551 18.128 ( -24.033 24.033 0.000) 33.988 18.672 ( -17.637 17.637 0.000) 24.943 19.125 ( -9.960 9.960 0.000) 14.086 20.170 ( -1.448 1.448 0.000) 2.048 20.448 ( 3.162 -3.162 0.000) 4.472 20.480 ( -5.368 5.368 0.000) 7.591 20.659 ( 5.844 -5.844 0.000) 8.265 20.846 ( -5.039 5.039 0.000) 7.126 21.475 ( -3.597 3.597 0.000) 5.086 21.608 ( -0.941 0.941 0.000) 1.331 21.937 ( -9.099 9.099 0.000) 12.868 22.585 ( 5.126 -5.126 0.000) 7.249 23.600 ( 0.341 -0.341 0.000) 0.483 23.701 ( 3.058 -3.058 0.000) 4.324 24.002 ( 0.708 -0.708 0.000) 1.001 24.260 ( -1.735 1.735 0.000) 2.454 25.686 ( 22.230 -22.230 0.000) 31.438 28.683 ( -6.685 6.685 0.000) 9.453 29.715 ( -4.204 4.204 0.000) 5.946 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.612 ( -0.000 0.000 38.330) 38.330 3.612 ( -0.000 0.000 38.330) 38.330 4.945 ( -0.000 0.000 2.050) 2.050 5.270 ( -0.000 0.000 50.160) 50.160 6.752 ( -0.000 0.000 39.576) 39.576 6.752 ( -0.000 0.000 39.576) 39.576 9.350 ( 0.000 -0.000 -1.735) 1.735 9.350 ( 0.000 -0.000 -1.735) 1.735 10.008 ( -0.000 0.000 4.671) 4.671 10.608 ( 0.000 -0.000 -14.018) 14.018 10.608 ( 0.000 -0.000 -14.018) 14.018 11.955 ( -0.000 0.000 27.692) 27.692 12.282 ( -0.000 0.000 24.947) 24.947 12.390 ( -0.000 0.000 34.575) 34.575 12.390 ( -0.000 0.000 34.575) 34.575 16.765 ( 0.000 -0.000 -6.733) 6.733 18.008 ( 0.000 -0.000 -11.694) 11.694 18.376 ( 0.000 -0.000 -34.207) 34.207 18.376 ( 0.000 -0.000 -34.207) 34.207 18.754 ( 0.000 -0.000 -19.284) 19.284 20.136 ( 0.000 -0.000 -0.084) 0.084 20.270 ( -0.000 0.000 1.212) 1.212 20.545 ( -0.000 0.000 3.026) 3.026 20.545 ( -0.000 0.000 3.026) 3.026 21.236 ( -0.000 0.000 6.302) 6.302 21.236 ( -0.000 0.000 6.302) 6.302 21.513 ( 0.000 -0.000 -16.160) 16.160 22.824 ( -0.000 0.000 0.862) 0.862 22.838 ( -0.000 0.000 2.225) 2.225 22.838 ( -0.000 0.000 2.225) 2.225 23.387 ( 0.000 -0.000 -3.316) 3.316 24.402 ( -0.000 0.000 2.157) 2.157 24.402 ( -0.000 0.000 2.157) 2.157 25.237 ( -0.000 0.000 15.255) 15.255 28.734 ( 0.000 -0.000 -3.853) 3.853 29.819 ( 0.000 -0.000 -2.601) 2.601 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.002 ( 2.300 -2.300 30.916) 31.087 4.117 ( -5.956 5.956 34.051) 35.078 5.086 ( -9.124 9.124 1.410) 12.980 5.827 ( -3.119 3.119 32.501) 32.799 7.211 ( 0.914 -0.914 37.626) 37.648 7.246 ( -1.663 1.663 37.812) 37.885 9.290 ( 2.281 -2.281 -3.062) 4.448 9.305 ( 2.197 -2.197 -1.527) 3.462 10.030 ( -1.706 1.706 -1.009) 2.615 10.395 ( 2.691 -2.691 -15.523) 15.982 10.626 ( -13.696 13.696 -12.056) 22.815 12.093 ( 15.102 -15.102 33.488) 39.719 12.264 ( 16.781 -16.781 28.303) 36.936 13.119 ( -14.858 14.858 31.284) 37.686 13.142 ( -19.532 19.532 42.202) 50.438 16.715 ( -2.901 2.901 -8.978) 9.871 17.381 ( 21.002 -21.002 -40.767) 50.439 17.968 ( -1.833 1.833 -33.651) 33.751 18.037 ( -1.228 1.228 -25.902) 25.960 18.633 ( -6.304 6.304 -18.504) 20.540 20.246 ( -0.153 0.153 15.040) 15.042 20.278 ( 0.698 -0.698 1.897) 2.139 20.593 ( -1.677 1.677 1.245) 2.679 20.595 ( -2.119 2.119 0.537) 3.045 21.185 ( 5.414 -5.414 -0.889) 7.708 21.348 ( -0.644 0.644 9.040) 9.086 21.461 ( -4.585 4.585 -4.775) 8.053 22.357 ( 21.440 -21.440 3.735) 30.550 22.885 ( -2.826 2.826 -0.262) 4.005 23.129 ( -7.327 7.327 -7.278) 12.663 23.433 ( -6.416 6.416 -0.399) 9.082 24.322 ( 6.925 -6.925 2.659) 10.148 24.407 ( 1.399 -1.399 1.758) 2.647 25.590 ( -14.118 14.118 11.526) 23.053 28.655 ( 3.345 -3.345 -3.437) 5.847 29.755 ( 2.379 -2.379 -2.816) 4.387 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.242 ( 4.432 -4.432 22.496) 23.353 4.678 ( -6.725 6.725 32.535) 33.896 5.355 ( -12.106 12.106 -1.030) 17.152 6.155 ( -2.776 2.776 10.731) 11.426 7.572 ( 4.457 -4.457 31.880) 32.497 7.655 ( 3.755 -3.755 30.107) 30.572 9.184 ( 2.878 -2.878 -3.847) 5.600 9.234 ( 1.607 -1.607 0.969) 2.471 10.098 ( -5.994 5.994 -5.494) 10.102 10.138 ( 3.003 -3.003 -14.189) 14.811 10.937 ( -20.645 20.645 -6.094) 29.825 12.129 ( 13.803 -13.803 32.564) 37.967 12.200 ( 16.905 -16.905 28.760) 37.399 13.681 ( -5.644 5.644 15.146) 17.120 14.192 ( -22.677 22.677 45.388) 55.574 16.286 ( 24.974 -24.974 -45.761) 57.805 16.689 ( -4.508 4.508 -6.485) 9.094 17.717 ( 2.299 -2.299 -25.421) 25.628 17.760 ( -10.720 10.720 -24.336) 28.672 18.554 ( -4.378 4.378 -16.970) 18.065 20.288 ( 0.553 -0.553 2.380) 2.505 20.420 ( 2.429 -2.429 15.344) 15.724 20.630 ( 0.526 -0.526 1.601) 1.765 20.647 ( -1.838 1.838 0.222) 2.609 21.075 ( -0.216 0.216 -5.476) 5.485 21.426 ( 3.234 -3.234 6.620) 8.046 21.492 ( 0.698 -0.698 0.117) 0.993 21.967 ( 14.380 -14.380 6.366) 21.309 22.968 ( -5.226 5.226 -1.644) 7.572 23.142 ( -3.937 3.937 -8.006) 9.752 23.567 ( -4.274 4.274 -2.556) 6.563 24.203 ( 5.608 -5.608 3.625) 8.720 24.385 ( 2.104 -2.104 1.729) 3.441 26.109 ( -17.371 17.371 10.036) 26.537 28.480 ( 7.111 -7.111 -4.879) 11.178 29.657 ( 2.663 -2.663 -2.649) 4.604 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.311 ( 8.267 -8.267 13.574) 17.915 5.158 ( 1.185 -1.185 33.660) 33.702 5.609 ( -10.897 10.897 -3.037) 15.707 6.245 ( -4.770 4.770 -9.028) 11.270 7.700 ( 14.589 -14.589 14.112) 24.997 7.726 ( 10.078 -10.078 22.020) 26.230 9.059 ( 3.104 -3.104 -5.392) 6.953 9.326 ( -4.791 4.791 7.857) 10.375 9.966 ( -0.652 0.652 -7.879) 7.933 10.148 ( -3.966 3.966 -6.258) 8.404 11.361 ( -11.845 11.845 6.045) 17.808 12.148 ( 16.129 -16.129 28.630) 36.606 12.262 ( 0.228 -0.228 18.003) 18.006 13.651 ( 8.564 -8.564 -12.948) 17.730 15.039 ( 7.428 -7.428 -15.991) 19.133 15.393 ( -6.480 6.480 17.603) 19.846 16.894 ( -11.485 11.485 9.629) 18.882 17.323 ( 6.534 -6.534 -22.713) 24.520 17.861 ( -17.002 17.002 -16.999) 29.447 18.438 ( -1.466 1.466 -13.381) 13.541 20.307 ( 0.365 -0.365 2.303) 2.360 20.447 ( 5.548 -5.548 6.177) 9.986 20.602 ( 3.759 -3.759 3.246) 6.229 20.705 ( -1.022 1.022 3.788) 4.055 21.060 ( -4.189 4.189 -7.372) 9.457 21.365 ( 5.474 -5.474 5.158) 9.303 21.416 ( 5.248 -5.248 -0.252) 7.425 21.829 ( 4.021 -4.021 2.766) 6.324 23.101 ( -7.283 7.283 -1.296) 10.382 23.175 ( -3.505 3.505 -1.402) 5.151 23.554 ( 0.755 -0.755 -5.963) 6.058 24.147 ( 2.495 -2.495 2.935) 4.589 24.352 ( 2.404 -2.404 1.741) 3.820 26.612 ( -13.200 13.200 10.348) 21.344 28.222 ( 7.339 -7.339 -6.980) 12.507 29.575 ( 1.569 -1.569 -2.445) 3.302 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.159 ( 13.602 -13.602 4.865) 19.842 5.336 ( 15.955 -15.955 26.650) 34.919 5.795 ( -7.084 7.084 -2.296) 10.278 6.217 ( -6.262 6.262 -16.525) 18.748 7.374 ( 18.722 -18.722 2.606) 26.605 7.612 ( 14.852 -14.852 9.444) 23.029 8.916 ( 3.555 -3.555 -4.122) 6.502 9.587 ( -6.276 6.276 10.823) 13.997 9.994 ( -5.753 5.753 -1.391) 8.254 10.134 ( -0.892 0.892 -6.304) 6.429 11.601 ( 4.505 -4.505 21.751) 22.665 12.105 ( 14.852 -14.852 24.874) 32.556 12.359 ( -0.119 0.119 -15.414) 15.415 13.103 ( 15.145 -15.145 -24.021) 32.184 14.419 ( 4.007 -4.007 -16.992) 17.913 16.160 ( -9.525 9.525 30.769) 33.588 16.926 ( 0.849 -0.849 -18.706) 18.745 17.364 ( -13.526 13.526 12.701) 22.961 18.128 ( -18.604 18.604 -9.916) 28.116 18.325 ( 0.180 -0.180 -7.313) 7.318 20.307 ( 1.755 -1.755 0.936) 2.653 20.376 ( 3.084 -3.084 1.667) 4.669 20.560 ( 3.264 -3.264 4.718) 6.601 20.773 ( -0.885 0.885 3.362) 3.587 21.037 ( 0.199 -0.199 -7.724) 7.729 21.293 ( 2.808 -2.808 -0.077) 3.971 21.357 ( 1.066 -1.066 7.408) 7.560 21.756 ( 1.362 -1.362 -5.248) 5.591 23.204 ( 5.238 -5.238 3.077) 8.021 23.278 ( -8.199 8.199 -0.428) 11.603 23.462 ( -2.325 2.325 -6.076) 6.908 24.144 ( 0.039 -0.039 1.264) 1.265 24.306 ( 3.023 -3.023 1.211) 4.444 26.881 ( 2.402 -2.402 7.397) 8.140 28.064 ( -2.897 2.897 -5.240) 6.652 29.529 ( -0.059 0.059 -1.924) 1.926 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.800 ( 18.150 -18.150 0.000) 25.668 5.009 ( 23.963 -23.963 0.000) 33.889 5.876 ( -0.576 0.576 0.000) 0.814 6.115 ( 7.480 -7.480 0.000) 10.578 6.967 ( 15.550 -15.550 0.000) 21.991 7.277 ( 17.012 -17.012 0.000) 24.059 8.818 ( 2.179 -2.179 0.000) 3.082 9.828 ( -5.406 5.406 0.000) 7.645 10.043 ( 3.007 -3.007 0.000) 4.253 10.163 ( -8.241 8.241 0.000) 11.655 11.662 ( 7.671 -7.671 0.000) 10.849 11.943 ( 13.832 -13.832 0.000) 19.561 11.954 ( 13.053 -13.053 0.000) 18.460 12.541 ( 15.428 -15.428 0.000) 21.819 14.351 ( 4.142 -4.142 0.000) 5.857 16.317 ( -1.721 1.721 0.000) 2.433 17.159 ( -20.910 20.910 0.000) 29.572 17.734 ( -10.080 10.080 0.000) 14.256 18.274 ( -0.233 0.233 0.000) 0.329 18.502 ( -16.658 16.658 0.000) 23.558 20.243 ( 3.614 -3.614 0.000) 5.111 20.357 ( -0.463 0.463 0.000) 0.655 20.547 ( 1.293 -1.293 0.000) 1.828 20.809 ( 0.165 -0.165 0.000) 0.233 20.893 ( 5.226 -5.226 0.000) 7.390 21.305 ( -2.815 2.815 0.000) 3.981 21.482 ( -4.870 4.870 0.000) 6.888 21.663 ( 0.763 -0.763 0.000) 1.080 22.995 ( 10.672 -10.672 0.000) 15.093 23.471 ( -7.857 7.857 0.000) 11.112 23.527 ( -3.732 3.732 0.000) 5.278 24.169 ( -1.440 1.440 0.000) 2.037 24.227 ( 4.408 -4.408 0.000) 6.234 26.665 ( 16.728 -16.728 0.000) 23.657 28.236 ( -11.180 11.180 0.000) 15.811 29.541 ( -2.123 2.123 0.000) 3.003 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.378 ( -0.000 0.000 25.171) 25.171 4.378 ( -0.000 0.000 25.171) 25.171 4.989 ( -0.000 0.000 1.514) 1.514 6.173 ( -0.000 0.000 25.488) 25.488 7.673 ( -0.000 0.000 36.499) 36.499 7.673 ( -0.000 0.000 36.499) 36.499 9.266 ( 0.000 -0.000 -5.186) 5.186 9.266 ( 0.000 -0.000 -5.186) 5.186 10.097 ( -0.000 0.000 3.864) 3.864 10.229 ( 0.000 -0.000 -17.017) 17.017 10.229 ( 0.000 -0.000 -17.017) 17.017 12.862 ( -0.000 0.000 22.176) 22.176 12.877 ( -0.000 0.000 46.744) 46.744 13.287 ( -0.000 0.000 38.638) 38.638 13.287 ( -0.000 0.000 38.638) 38.638 16.581 ( 0.000 -0.000 -8.180) 8.180 17.244 ( 0.000 -0.000 -45.323) 45.323 17.502 ( 0.000 -0.000 -37.303) 37.303 17.502 ( 0.000 -0.000 -37.303) 37.303 18.354 ( 0.000 -0.000 -13.766) 13.766 20.319 ( -0.000 0.000 2.963) 2.963 20.485 ( -0.000 0.000 21.992) 21.992 20.570 ( 0.000 -0.000 -0.155) 0.155 20.570 ( 0.000 -0.000 -0.155) 0.155 21.136 ( 0.000 -0.000 -14.595) 14.595 21.468 ( -0.000 0.000 11.185) 11.185 21.468 ( -0.000 0.000 11.185) 11.185 22.774 ( 0.000 -0.000 -5.010) 5.010 22.846 ( 0.000 -0.000 -1.190) 1.190 22.846 ( 0.000 -0.000 -1.190) 1.190 23.335 ( 0.000 -0.000 -0.551) 0.551 24.439 ( -0.000 0.000 0.894) 0.894 24.439 ( -0.000 0.000 0.894) 0.894 25.506 ( -0.000 0.000 7.337) 7.337 28.673 ( 0.000 -0.000 -1.263) 1.263 29.752 ( 0.000 -0.000 -2.750) 2.750 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.584 ( 3.566 -3.566 17.260) 17.981 4.753 ( -9.409 9.409 18.591) 22.863 5.106 ( -7.755 7.755 0.236) 10.969 6.354 ( 4.454 -4.454 12.516) 14.011 8.049 ( 3.251 -3.251 31.272) 31.608 8.087 ( 1.004 -1.004 31.481) 31.513 9.173 ( 1.530 -1.530 -7.049) 7.373 9.204 ( -0.670 0.670 -7.302) 7.363 9.946 ( 0.383 -0.383 -6.924) 6.945 10.013 ( 1.320 -1.320 -14.894) 15.011 10.410 ( -16.050 16.050 -3.844) 23.022 12.916 ( 13.304 -13.304 23.534) 30.131 13.029 ( 21.541 -21.541 40.805) 50.922 13.788 ( -2.625 2.625 22.336) 22.642 14.172 ( -22.768 22.768 41.412) 52.456 16.318 ( 22.029 -22.029 -44.898) 54.647 16.525 ( -3.372 3.372 -4.862) 6.810 17.185 ( -8.968 8.968 -30.103) 32.665 17.271 ( -8.883 8.883 -33.786) 36.045 18.260 ( -3.826 3.826 -11.496) 12.705 20.340 ( 1.152 -1.152 2.967) 3.386 20.587 ( -1.461 1.461 -0.173) 2.073 20.609 ( -2.775 2.775 0.788) 4.003 20.709 ( 2.461 -2.461 17.925) 18.260 20.967 ( 0.434 -0.434 -11.318) 11.334 21.566 ( 2.220 -2.220 7.285) 7.933 21.579 ( 1.361 -1.361 7.851) 8.084 22.434 ( 16.670 -16.670 3.097) 23.777 22.857 ( -2.528 2.528 -1.718) 3.967 22.926 ( -5.163 5.163 -8.608) 11.288 23.428 ( -5.475 5.475 -0.109) 7.743 24.372 ( 5.187 -5.187 1.434) 7.474 24.434 ( 0.972 -0.972 0.588) 1.495 25.776 ( -15.215 15.215 4.364) 21.955 28.601 ( 5.185 -5.185 -1.217) 7.433 29.694 ( 2.202 -2.202 -2.018) 3.711 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.628 ( 6.265 -6.265 8.911) 12.567 5.249 ( -15.273 15.273 13.520) 25.482 5.320 ( -10.433 10.433 -1.380) 14.819 6.263 ( 9.225 -9.225 0.342) 13.051 8.213 ( 9.312 -9.312 18.743) 22.907 8.224 ( 13.499 -13.499 14.862) 24.193 9.042 ( 1.618 -1.618 -6.966) 7.333 9.217 ( -7.526 7.526 -1.643) 10.769 9.859 ( -0.316 0.316 -7.206) 7.219 9.956 ( -5.441 5.441 -4.863) 9.103 10.849 ( -22.988 22.988 -1.266) 32.535 12.850 ( 14.644 -14.644 21.140) 29.594 12.925 ( 21.429 -21.429 26.636) 40.348 13.767 ( 11.728 -11.728 -5.513) 17.479 15.079 ( -3.036 3.036 10.965) 11.776 15.381 ( 3.474 -3.474 -11.553) 12.554 16.737 ( -11.399 11.399 10.564) 19.273 17.077 ( -3.246 3.246 -22.575) 23.037 17.208 ( -17.597 17.597 -20.840) 32.460 18.237 ( -3.631 3.631 -7.549) 9.130 20.343 ( 0.777 -0.777 1.641) 1.974 20.612 ( 0.452 -0.452 0.507) 0.816 20.688 ( -0.220 0.220 3.720) 3.733 20.771 ( 4.631 -4.631 7.666) 10.083 20.868 ( -2.940 2.940 -8.619) 9.569 21.527 ( 4.424 -4.424 1.807) 6.512 21.568 ( 5.030 -5.030 2.966) 7.707 22.096 ( 14.525 -14.525 3.275) 20.801 22.934 ( -5.357 5.357 -0.937) 7.633 23.009 ( -8.078 8.078 -2.648) 11.726 23.501 ( -1.229 1.229 -2.082) 2.712 24.267 ( 4.797 -4.797 1.470) 6.941 24.411 ( 1.514 -1.514 0.516) 2.203 26.263 ( -20.361 20.361 3.032) 28.953 28.396 ( 9.982 -9.982 -1.895) 14.243 29.613 ( 2.836 -2.836 -0.975) 4.128 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.482 ( 10.288 -10.288 0.000) 14.550 5.566 ( -10.438 10.438 0.000) 14.762 5.759 ( -17.061 17.061 0.000) 24.128 5.940 ( 15.301 -15.301 0.000) 21.638 7.872 ( 20.066 -20.066 0.000) 28.378 8.032 ( 14.180 -14.180 0.000) 20.053 8.957 ( 2.197 -2.197 0.000) 3.106 9.450 ( -9.630 9.630 0.000) 13.618 9.866 ( -3.524 3.524 0.000) 4.983 10.040 ( -3.762 3.762 0.000) 5.320 11.423 ( -22.941 22.941 0.000) 32.444 12.599 ( 18.761 -18.761 0.000) 26.532 12.656 ( 15.111 -15.111 0.000) 21.370 13.317 ( 16.818 -16.818 0.000) 23.784 14.534 ( 16.983 -16.983 0.000) 24.017 15.977 ( -22.264 22.264 0.000) 31.487 16.899 ( 5.783 -5.783 0.000) 8.178 17.137 ( -12.864 12.864 0.000) 18.193 17.552 ( -21.959 21.959 0.000) 31.055 18.258 ( -1.984 1.984 0.000) 2.806 20.339 ( 0.563 -0.563 0.000) 0.796 20.518 ( 6.924 -6.924 0.000) 9.793 20.665 ( 3.167 -3.167 0.000) 4.479 20.761 ( -0.809 0.809 0.000) 1.144 20.924 ( -4.736 4.736 0.000) 6.698 21.431 ( 7.030 -7.030 0.000) 9.942 21.449 ( 3.016 -3.016 0.000) 4.265 21.838 ( 7.976 -7.976 0.000) 11.279 23.085 ( -7.482 7.482 0.000) 10.581 23.205 ( -7.745 7.745 0.000) 10.953 23.443 ( 4.161 -4.161 0.000) 5.884 24.184 ( 2.708 -2.708 0.000) 3.830 24.373 ( 2.049 -2.049 0.000) 2.897 26.744 ( -16.004 16.004 0.000) 22.633 28.127 ( 9.601 -9.601 0.000) 13.577 29.546 ( 2.067 -2.067 0.000) 2.923 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.790 ( -0.000 0.000 8.877) 8.877 4.790 ( -0.000 0.000 8.877) 8.877 5.014 ( -0.000 0.000 0.554) 0.554 6.540 ( -0.000 0.000 6.705) 6.705 8.437 ( -0.000 0.000 24.802) 24.802 8.437 ( -0.000 0.000 24.802) 24.802 9.087 ( 0.000 -0.000 -10.058) 10.058 9.087 ( 0.000 -0.000 -10.058) 10.058 9.870 ( 0.000 -0.000 -10.155) 10.155 9.870 ( 0.000 -0.000 -10.155) 10.155 10.186 ( -0.000 0.000 2.625) 2.625 13.262 ( -0.000 0.000 9.480) 9.480 14.004 ( -0.000 0.000 39.913) 39.913 14.088 ( -0.000 0.000 22.882) 22.882 14.088 ( -0.000 0.000 22.882) 22.882 16.133 ( 0.000 -0.000 -39.552) 39.552 16.418 ( 0.000 -0.000 -4.255) 4.255 16.729 ( 0.000 -0.000 -22.182) 22.182 16.729 ( 0.000 -0.000 -22.182) 22.182 18.119 ( 0.000 -0.000 -5.333) 5.333 20.401 ( -0.000 0.000 3.109) 3.109 20.562 ( 0.000 -0.000 -0.274) 0.274 20.562 ( 0.000 -0.000 -0.274) 0.274 20.857 ( 0.000 -0.000 -7.481) 7.481 20.929 ( -0.000 0.000 11.500) 11.500 21.686 ( -0.000 0.000 5.505) 5.505 21.686 ( -0.000 0.000 5.505) 5.505 22.637 ( 0.000 -0.000 -4.451) 4.451 22.807 ( 0.000 -0.000 -1.362) 1.362 22.807 ( 0.000 -0.000 -1.362) 1.362 23.346 ( -0.000 0.000 0.712) 0.712 24.449 ( -0.000 0.000 0.125) 0.125 24.449 ( -0.000 0.000 0.125) 0.125 25.607 ( -0.000 0.000 1.711) 1.711 28.662 ( 0.000 -0.000 -0.009) 0.009 29.701 ( 0.000 -0.000 -1.240) 1.240 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.800 ( 3.406 -3.406 0.000) 4.817 4.980 ( -10.974 10.974 0.000) 15.519 5.103 ( -6.640 6.640 0.000) 9.391 6.491 ( 7.035 -7.035 0.000) 9.949 8.542 ( 6.012 -6.012 0.000) 8.503 8.593 ( 5.151 -5.151 0.000) 7.285 8.999 ( 0.086 -0.086 0.000) 0.122 9.011 ( -3.798 3.798 0.000) 5.372 9.805 ( 0.006 -0.006 0.000) 0.008 9.822 ( -2.400 2.400 0.000) 3.394 10.390 ( -14.233 14.233 0.000) 20.129 13.232 ( 7.139 -7.139 0.000) 10.096 13.667 ( 24.358 -24.358 0.000) 34.447 14.074 ( 12.168 -12.168 0.000) 17.208 14.847 ( -24.336 24.336 0.000) 34.416 15.566 ( 19.904 -19.904 0.000) 28.149 16.573 ( -13.440 13.440 0.000) 19.008 16.669 ( -7.232 7.232 0.000) 10.227 16.753 ( -9.555 9.555 0.000) 13.513 18.118 ( -2.482 2.482 0.000) 3.510 20.386 ( 1.875 -1.875 0.000) 2.651 20.581 ( -1.574 1.574 0.000) 2.226 20.637 ( -5.088 5.088 0.000) 7.195 20.795 ( 1.156 -1.156 0.000) 1.634 20.953 ( 3.989 -3.989 0.000) 5.641 21.651 ( 4.772 -4.772 0.000) 6.749 21.687 ( 2.789 -2.789 0.000) 3.944 22.491 ( 13.630 -13.630 0.000) 19.276 22.795 ( -5.739 5.739 0.000) 8.116 22.830 ( -2.720 2.720 0.000) 3.846 23.427 ( -4.138 4.138 0.000) 5.853 24.389 ( 4.324 -4.324 0.000) 6.115 24.440 ( 0.773 -0.773 0.000) 1.094 25.824 ( -15.713 15.713 0.000) 22.222 28.588 ( 6.090 -6.090 0.000) 8.613 29.668 ( 2.015 -2.015 0.000) 2.849 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -0.000 -0.166 46.709) 46.709 2.908 ( -0.000 25.443 42.148) 49.232 4.318 ( -0.000 32.690 53.191) 62.433 5.148 ( -0.000 19.533 2.052) 19.641 5.865 ( -0.000 3.096 35.019) 35.156 5.981 ( -0.000 11.771 32.114) 34.203 9.083 ( 0.000 -13.647 2.188) 13.822 9.440 ( -0.000 7.456 3.569) 8.267 9.982 ( -0.000 9.062 5.792) 10.755 10.807 ( 0.000 -7.897 -5.944) 9.884 10.959 ( -0.000 4.047 -3.650) 5.450 11.379 ( -0.000 -1.869 4.764) 5.118 11.605 ( -0.000 -0.725 9.537) 9.564 11.767 ( -0.000 2.343 17.876) 18.029 12.327 ( -0.000 30.623 30.080) 42.925 17.023 ( -0.000 8.468 -5.185) 9.929 17.755 ( -0.000 -0.842 18.513) 18.532 18.723 ( 0.000 -22.879 -27.853) 36.045 19.001 ( 0.000 -7.941 -23.699) 24.994 19.266 ( 0.000 -1.723 -13.305) 13.416 20.225 ( 0.000 -2.686 -1.039) 2.880 20.381 ( 0.000 0.143 -0.477) 0.498 20.502 ( -0.000 6.133 5.725) 8.390 20.583 ( 0.000 -1.321 -13.514) 13.579 21.096 ( 0.000 -11.453 -5.473) 12.693 21.341 ( 0.000 7.897 -9.525) 12.373 21.820 ( 0.000 -7.517 -0.508) 7.534 22.138 ( 0.000 -12.668 -1.867) 12.805 22.606 ( 0.000 -6.811 6.501) 9.416 23.411 ( -0.000 21.505 5.586) 22.219 23.515 ( -0.000 3.908 -3.090) 4.982 24.140 ( 0.000 -10.298 1.087) 10.356 24.319 ( -0.000 -1.984 2.119) 2.903 25.144 ( -0.000 21.764 20.569) 29.946 28.806 ( 0.000 -3.527 -5.578) 6.599 29.816 ( 0.000 -3.852 -2.269) 4.470 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -5.550 2.823 39.032) 39.526 3.595 ( 13.899 25.032 36.576) 46.450 5.300 ( -19.489 23.061 26.048) 39.876 5.494 ( -7.178 22.954 9.020) 25.686 6.345 ( -2.491 4.137 32.984) 33.335 6.509 ( 0.173 10.654 32.334) 34.045 8.960 ( -1.294 -11.523 2.075) 11.780 9.455 ( 17.479 8.379 3.116) 19.632 10.198 ( -14.744 3.746 -3.524) 15.615 10.606 ( 4.392 -8.588 -6.313) 11.528 10.985 ( 5.753 5.631 3.550) 8.798 11.429 ( 3.692 2.866 7.090) 8.492 11.642 ( 1.301 6.142 5.352) 8.250 12.300 ( -29.568 -0.297 30.041) 42.152 13.128 ( 0.060 35.396 35.054) 49.817 17.016 ( -4.738 -2.279 -12.840) 13.874 17.750 ( 11.350 -4.961 -15.309) 19.692 18.125 ( 2.114 -19.215 -13.910) 23.816 18.618 ( 0.499 -8.043 -18.922) 20.566 19.048 ( 2.862 -4.728 -12.612) 13.770 20.177 ( -1.600 -1.837 -2.171) 3.263 20.330 ( 2.797 4.131 -5.210) 7.213 20.530 ( 2.115 -2.012 4.041) 4.985 20.652 ( -1.820 4.967 2.046) 5.672 20.948 ( -2.542 -8.550 1.715) 9.083 21.315 ( 4.557 4.168 -4.385) 7.574 21.669 ( 9.654 -12.560 1.355) 15.899 21.884 ( 6.809 -0.827 -4.116) 7.999 22.782 ( -21.561 -3.537 2.169) 21.956 23.496 ( -0.035 5.110 -7.244) 8.865 23.665 ( 2.887 10.838 3.814) 11.847 24.038 ( -0.191 -6.742 0.441) 6.760 24.301 ( 2.865 -3.179 3.759) 5.696 25.681 ( -3.900 21.831 19.356) 29.435 28.663 ( 2.430 -5.935 -6.477) 9.115 29.736 ( -1.232 -4.363 -3.367) 5.647 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.536 ( -2.393 2.405 29.750) 29.943 4.059 ( 20.348 18.330 32.043) 42.151 5.755 ( -9.093 15.879 -1.538) 18.363 6.153 ( -20.117 16.917 13.864) 29.716 6.765 ( -1.369 2.690 25.680) 25.857 6.951 ( 3.610 4.639 27.633) 28.251 8.917 ( -4.128 -6.194 4.036) 8.467 9.361 ( 18.242 7.300 2.658) 19.827 10.248 ( -5.169 -3.025 -7.789) 9.826 10.375 ( 6.448 -6.495 -4.015) 9.994 10.988 ( 7.278 -0.152 3.995) 8.304 11.437 ( 20.074 -1.242 18.037) 27.016 12.073 ( -30.778 29.158 -2.988) 42.501 13.063 ( -33.367 -3.654 32.613) 46.801 13.942 ( -1.070 30.614 32.158) 44.412 16.588 ( 5.028 -26.285 -31.875) 41.620 17.227 ( 16.161 3.950 -23.240) 28.581 17.818 ( 6.067 -15.630 -7.415) 18.332 18.416 ( -5.662 1.058 -11.666) 13.011 18.835 ( -0.584 -6.560 -8.834) 11.019 20.191 ( -1.172 0.422 2.544) 2.832 20.305 ( 3.097 3.389 -1.054) 4.711 20.478 ( 4.985 -6.095 3.544) 8.635 20.682 ( 5.581 1.076 -0.520) 5.707 21.006 ( -6.719 -0.687 5.443) 8.674 21.226 ( 9.906 0.119 3.884) 10.641 21.488 ( -3.180 -8.247 -2.496) 9.185 21.811 ( 5.048 3.456 -2.779) 6.720 23.017 ( -18.731 0.204 -0.378) 18.736 23.453 ( -1.497 3.453 -9.882) 10.574 23.694 ( 4.392 -1.454 1.116) 4.759 24.021 ( -1.182 1.680 -0.841) 2.219 24.278 ( 4.863 -2.766 6.454) 8.541 26.177 ( -1.327 17.319 17.577) 24.711 28.463 ( 2.422 -7.452 -7.665) 10.961 29.673 ( -3.038 -2.981 -4.022) 5.856 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.826 ( 6.644 0.874 18.549) 19.723 4.305 ( 24.292 6.834 28.087) 37.758 5.944 ( -7.048 5.785 -4.765) 10.288 6.559 ( -12.157 6.344 -2.038) 13.863 7.048 ( 3.865 2.624 17.751) 18.356 7.152 ( 10.193 -1.501 16.404) 19.371 8.993 ( -4.520 -1.388 4.597) 6.595 9.270 ( 12.410 3.471 2.753) 13.177 10.134 ( 1.206 -2.077 -4.679) 5.260 10.249 ( 3.965 -2.621 1.740) 5.062 10.939 ( 6.040 -1.058 4.047) 7.347 11.402 ( 21.065 -0.694 19.920) 29.000 12.755 ( -31.486 23.199 -10.711) 40.550 13.564 ( -14.534 -7.605 7.423) 18.005 14.695 ( -15.338 16.920 32.988) 40.122 15.703 ( 22.943 -17.860 -34.697) 45.269 17.047 ( -0.622 8.731 -1.748) 8.926 17.388 ( 12.160 -17.100 -8.416) 22.608 18.475 ( -12.949 6.727 -9.053) 17.172 18.672 ( -3.845 -6.856 -9.516) 12.344 20.243 ( 0.672 0.663 2.834) 2.987 20.311 ( 2.653 2.031 2.577) 4.220 20.391 ( 5.507 -4.252 4.144) 8.098 20.590 ( 8.470 -0.620 2.898) 8.973 21.142 ( -3.826 1.701 1.944) 4.616 21.219 ( 2.693 1.182 4.405) 5.296 21.428 ( -5.509 -4.760 -4.375) 8.494 21.763 ( 5.430 1.994 0.576) 5.813 23.212 ( -14.140 1.614 -2.680) 14.482 23.378 ( -2.161 0.816 -10.310) 10.565 23.626 ( 2.396 -2.516 0.684) 3.541 24.044 ( -1.788 1.397 -2.150) 3.126 24.272 ( 6.753 -0.951 7.654) 10.251 26.499 ( 5.735 7.254 13.670) 16.503 28.289 ( -1.784 -4.001 -6.863) 8.142 29.642 ( -4.007 -1.008 -4.227) 5.911 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.516 ( -0.000 -4.979 40.419) 40.725 3.843 ( -0.000 18.130 35.037) 39.450 5.163 ( -0.000 15.838 3.596) 16.241 5.460 ( -0.000 14.869 36.463) 39.378 6.742 ( -0.000 -0.895 37.189) 37.200 6.835 ( -0.000 6.202 37.688) 38.195 9.142 ( 0.000 -13.996 1.698) 14.098 9.471 ( -0.000 9.435 -1.113) 9.500 10.025 ( -0.000 2.481 -1.246) 2.777 10.594 ( 0.000 -1.073 -11.774) 11.823 10.835 ( -0.000 14.313 -8.833) 16.819 11.541 ( 0.000 -19.275 16.003) 25.052 12.099 ( -0.000 -3.190 28.527) 28.705 12.408 ( -0.000 0.895 33.470) 33.482 13.125 ( -0.000 35.600 35.389) 50.197 16.839 ( 0.000 2.549 -10.381) 10.690 17.722 ( 0.000 -15.310 -27.123) 31.145 18.076 ( 0.000 -17.077 -26.877) 31.844 18.461 ( 0.000 1.939 -19.027) 19.126 18.883 ( 0.000 3.285 -17.640) 17.943 20.150 ( -0.000 0.730 1.013) 1.248 20.274 ( -0.000 1.709 0.114) 1.713 20.584 ( -0.000 1.927 3.230) 3.761 20.607 ( -0.000 4.475 2.009) 4.905 21.084 ( 0.000 -9.771 3.285) 10.308 21.272 ( -0.000 2.756 4.011) 4.867 21.635 ( 0.000 6.497 -11.127) 12.884 22.184 ( 0.000 -23.927 3.831) 24.232 22.732 ( 0.000 -6.159 3.428) 7.049 23.325 ( -0.000 8.453 -8.291) 11.840 23.532 ( -0.000 14.573 0.816) 14.595 24.184 ( 0.000 -12.552 2.016) 12.713 24.398 ( -0.000 -0.639 4.263) 4.311 25.582 ( -0.000 22.848 15.370) 27.537 28.672 ( 0.000 -5.096 -5.242) 7.311 29.756 ( 0.000 -4.792 -2.720) 5.510 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.922 ( 0.896 -2.615 33.264) 33.379 4.406 ( 6.146 16.987 30.437) 35.394 5.441 ( -6.031 18.230 0.156) 19.202 5.983 ( -8.193 9.488 16.920) 21.057 7.135 ( -0.234 -4.802 32.930) 33.279 7.314 ( 2.533 2.792 32.984) 33.198 9.024 ( -2.547 -10.728 2.163) 11.236 9.471 ( 14.024 9.321 -2.004) 16.957 10.073 ( -9.900 -0.246 -6.455) 11.821 10.415 ( 8.468 3.252 -8.935) 12.732 11.014 ( -10.626 14.098 -4.253) 18.159 11.551 ( -6.218 -11.923 14.806) 20.001 12.172 ( 29.189 -1.119 30.385) 42.148 13.105 ( -31.617 -2.218 34.324) 46.719 13.944 ( -1.838 29.910 31.910) 43.775 16.554 ( 1.074 -20.360 -26.414) 33.367 17.113 ( 21.544 3.668 -25.598) 33.658 17.701 ( -16.864 -11.285 -24.285) 31.646 18.228 ( 6.084 4.145 -18.763) 20.156 18.726 ( -3.293 -1.045 -14.725) 15.125 20.238 ( -0.193 -0.006 8.248) 8.251 20.306 ( 1.525 2.588 3.744) 4.800 20.616 ( 2.219 -1.398 2.624) 3.710 20.667 ( -0.181 3.552 -0.833) 3.653 21.043 ( -2.322 -4.702 3.781) 6.465 21.350 ( 0.450 -0.883 4.812) 4.913 21.555 ( 4.381 -0.058 -6.109) 7.518 21.900 ( 9.922 -12.407 4.234) 16.441 22.821 ( -14.805 -2.272 0.157) 14.979 23.278 ( -0.886 3.525 -9.583) 10.249 23.675 ( 1.226 9.212 -2.274) 9.567 24.067 ( -0.528 -9.787 1.621) 9.934 24.433 ( 5.428 1.236 6.412) 8.491 26.075 ( -5.835 23.152 13.086) 27.226 28.503 ( 2.364 -8.995 -6.530) 11.364 29.661 ( -0.034 -4.739 -2.777) 5.493 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.180 ( 9.406 -1.038 22.485) 24.396 4.821 ( 10.154 6.151 30.724) 32.938 5.696 ( -6.336 13.564 -2.860) 15.242 6.276 ( -11.641 6.069 -2.953) 13.456 7.390 ( 3.949 -8.154 24.447) 26.072 7.564 ( 11.973 -3.369 22.868) 26.032 9.020 ( -4.863 -4.098 3.072) 7.063 9.375 ( 11.230 5.743 -0.664) 12.631 10.043 ( -4.405 -1.076 -9.097) 10.164 10.312 ( 7.688 6.480 -2.275) 10.309 11.160 ( -1.747 -8.750 10.156) 13.519 11.826 ( -8.629 8.786 9.643) 15.641 12.229 ( 12.440 6.724 20.770) 25.127 13.601 ( -10.457 -9.219 7.171) 15.677 14.682 ( -20.665 11.843 30.443) 38.653 15.771 ( 25.805 -12.262 -33.266) 43.850 16.892 ( -1.852 8.697 -3.571) 9.582 17.479 ( -2.449 -9.764 -18.000) 20.624 18.086 ( -7.340 9.485 -16.109) 20.083 18.570 ( -2.957 -3.535 -12.660) 13.472 20.290 ( 1.475 0.273 3.029) 3.380 20.382 ( 3.293 0.065 7.701) 8.376 20.568 ( 5.108 -4.416 3.921) 7.808 20.678 ( 1.570 1.028 0.662) 1.990 21.099 ( -3.849 1.128 0.402) 4.031 21.307 ( 2.086 -3.449 -0.557) 4.069 21.449 ( 6.168 -3.867 2.867) 7.824 21.800 ( 2.840 -1.118 2.192) 3.757 22.970 ( -16.348 -0.811 -5.159) 17.162 23.242 ( -1.814 3.153 -4.646) 5.901 23.665 ( 3.681 1.478 -3.520) 5.304 24.017 ( -3.374 -5.229 0.641) 6.256 24.449 ( 9.644 3.193 6.924) 12.294 26.538 ( -4.536 16.230 12.110) 20.752 28.268 ( 1.915 -9.350 -8.169) 12.563 29.588 ( -0.853 -2.588 -2.810) 3.914 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.189 ( 19.494 -2.233 11.033) 22.511 5.006 ( 16.674 -8.870 28.383) 34.092 5.834 ( -5.125 4.062 -3.679) 7.504 6.350 ( -10.479 1.337 -14.062) 17.588 7.364 ( 16.379 -8.385 7.738) 19.961 7.556 ( 18.526 -3.856 15.956) 24.753 8.995 ( 3.985 -1.366 -4.415) 6.103 9.426 ( -2.838 1.688 10.565) 11.069 10.016 ( -5.264 2.461 -5.594) 8.066 10.296 ( 7.467 7.008 0.514) 10.253 11.178 ( -0.196 -14.797 16.925) 22.482 11.966 ( 20.227 -0.908 21.603) 29.608 12.437 ( -12.271 -0.210 -13.525) 18.263 13.432 ( 7.405 -2.365 -12.428) 14.659 14.797 ( 17.636 -4.346 -28.863) 34.102 15.645 ( -19.235 5.303 34.278) 39.662 17.056 ( -6.696 -4.431 -15.169) 17.163 17.253 ( -1.331 8.199 10.925) 13.724 18.177 ( -17.440 4.900 -13.449) 22.562 18.453 ( -2.806 2.643 -8.157) 9.022 20.297 ( 2.015 -0.635 2.104) 2.981 20.391 ( 5.262 0.390 2.573) 5.870 20.516 ( 5.534 -1.991 5.917) 8.343 20.702 ( -0.079 -0.843 4.714) 4.790 21.121 ( -1.306 -0.722 -3.263) 3.588 21.277 ( -0.381 1.046 -4.677) 4.807 21.369 ( 7.868 0.330 6.677) 10.325 21.796 ( 0.053 -0.019 -0.607) 0.609 23.038 ( -13.977 -5.977 -8.109) 17.229 23.272 ( -1.969 1.194 -0.347) 2.329 23.609 ( 2.629 4.326 -1.854) 5.391 24.016 ( -4.887 -4.196 -0.264) 6.447 24.441 ( 11.794 4.102 5.729) 13.739 26.777 ( 4.114 -1.666 8.984) 10.021 28.121 ( -4.429 0.961 -6.473) 7.902 29.554 ( -1.452 0.142 -2.788) 3.146 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.938 ( 27.965 -4.701 2.501) 28.468 4.872 ( 22.733 -20.804 18.166) 35.771 5.814 ( -2.779 -8.924 -3.324) 9.920 6.205 ( 2.574 -6.765 -13.090) 14.958 7.079 ( 23.687 -3.628 0.277) 23.965 7.382 ( 25.125 -4.435 6.048) 26.221 8.878 ( 4.596 1.437 -3.463) 5.932 9.642 ( -4.707 -2.766 15.945) 16.854 10.047 ( -7.439 0.623 -8.470) 11.290 10.328 ( 5.772 11.180 1.621) 12.686 11.235 ( -2.329 -14.964 19.472) 24.668 11.811 ( 3.267 -18.608 -12.447) 22.625 12.189 ( 20.736 -5.317 8.983) 23.215 13.019 ( 30.168 4.049 -26.690) 40.483 14.402 ( 9.816 -5.996 -6.341) 13.135 16.195 ( -13.331 4.114 12.595) 18.796 17.082 ( -20.641 9.071 3.156) 22.766 17.575 ( -15.648 2.262 1.226) 15.858 18.251 ( -11.146 -0.048 -3.270) 11.616 18.561 ( -9.955 12.212 -4.284) 16.327 20.263 ( 5.288 -1.742 0.689) 5.610 20.355 ( 1.985 -0.733 0.927) 2.310 20.541 ( 3.919 2.387 5.867) 7.449 20.749 ( -2.143 -2.694 2.870) 4.482 21.001 ( 7.238 -0.971 -6.073) 9.498 21.290 ( -3.319 3.108 -0.555) 4.581 21.447 ( 3.989 5.738 11.898) 13.798 21.765 ( -1.210 2.133 -7.707) 8.088 22.932 ( -1.184 -11.233 -6.554) 13.059 23.329 ( -10.155 -0.909 -1.502) 10.305 23.674 ( 1.192 8.667 1.221) 8.833 24.017 ( -5.120 -5.174 -0.471) 7.294 24.402 ( 11.915 4.291 3.245) 13.073 26.600 ( 12.862 -18.978 2.325) 23.043 28.253 ( -9.600 10.893 -0.956) 14.551 29.563 ( -2.034 2.936 -2.000) 4.094 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.507 ( 34.296 -5.684 0.000) 34.764 4.394 ( 28.724 -26.038 0.000) 38.769 5.609 ( 3.745 -19.541 -0.000) 19.896 5.858 ( 17.712 -14.654 0.000) 22.988 6.741 ( 27.465 -2.918 0.000) 27.619 7.005 ( 30.368 -7.782 0.000) 31.349 8.865 ( 2.793 7.036 0.000) 7.570 9.739 ( -0.694 -11.030 -0.000) 11.052 10.036 ( -4.760 2.321 -0.000) 5.296 10.461 ( -1.236 11.913 0.000) 11.977 11.236 ( -0.282 -21.025 -0.000) 21.027 11.426 ( -5.406 -10.766 -0.000) 12.047 12.023 ( 29.579 3.221 0.000) 29.754 12.414 ( 31.101 -0.115 0.000) 31.102 13.930 ( 29.153 -29.075 0.000) 41.173 16.620 ( -22.907 18.787 -0.000) 29.626 17.571 ( -20.878 7.981 -0.000) 22.351 17.740 ( -21.398 1.970 -0.000) 21.488 18.392 ( -6.590 7.114 0.000) 9.697 18.817 ( -14.321 8.507 -0.000) 16.657 20.177 ( 3.581 -1.880 0.000) 4.044 20.344 ( -2.027 -2.750 -0.000) 3.416 20.571 ( 3.910 2.697 0.000) 4.750 20.731 ( 0.078 -5.038 -0.000) 5.039 20.886 ( 6.563 4.600 0.000) 8.015 21.335 ( -2.247 -1.260 -0.000) 2.576 21.687 ( -2.696 2.704 0.000) 3.818 21.729 ( -1.558 13.950 0.000) 14.037 22.728 ( 4.628 -7.775 -0.000) 9.048 23.431 ( -11.036 -3.100 -0.000) 11.463 23.758 ( 1.065 3.605 0.000) 3.759 24.002 ( -2.170 -3.166 -0.000) 3.838 24.346 ( 8.784 4.285 0.000) 9.773 26.162 ( 16.850 -23.966 -0.000) 29.297 28.495 ( -8.681 9.570 0.000) 12.921 29.628 ( -2.877 5.022 0.000) 5.788 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.345 ( -0.000 -1.880 28.314) 28.377 4.543 ( -0.000 13.136 22.788) 26.302 5.201 ( -0.000 15.737 0.652) 15.750 6.132 ( -0.000 -2.250 18.547) 18.683 7.609 ( -0.000 -5.526 34.435) 34.876 7.709 ( -0.000 1.874 34.483) 34.534 9.133 ( 0.000 -9.747 -2.801) 10.142 9.388 ( -0.000 9.198 -5.860) 10.907 9.954 ( 0.000 -2.857 -5.425) 6.131 10.281 ( 0.000 5.983 -13.300) 14.583 10.592 ( -0.000 19.312 -8.616) 21.147 12.150 ( 0.000 -34.279 32.142) 46.991 12.833 ( -0.000 -2.987 29.753) 29.902 13.294 ( -0.000 0.190 38.778) 38.778 13.958 ( -0.000 29.767 33.025) 44.460 16.484 ( 0.000 -17.083 -22.702) 28.411 16.945 ( 0.000 3.331 -27.599) 27.799 17.319 ( 0.000 -12.915 -34.285) 36.637 17.889 ( 0.000 13.979 -28.777) 31.993 18.464 ( 0.000 6.209 -16.110) 17.265 20.304 ( -0.000 -0.283 2.698) 2.713 20.456 ( -0.000 -1.850 18.550) 18.642 20.606 ( -0.000 2.777 -0.719) 2.869 20.636 ( -0.000 3.341 1.251) 3.567 21.079 ( 0.000 -3.357 -7.358) 8.088 21.433 ( -0.000 -3.508 5.111) 6.199 21.521 ( -0.000 3.782 6.499) 7.519 22.284 ( 0.000 -21.715 4.772) 22.233 22.759 ( 0.000 -5.546 -1.439) 5.730 23.105 ( 0.000 6.336 -9.215) 11.184 23.521 ( -0.000 11.570 -1.211) 11.633 24.223 ( 0.000 -12.906 1.120) 12.954 24.500 ( -0.000 4.461 3.802) 5.862 25.858 ( -0.000 23.894 7.694) 25.102 28.569 ( 0.000 -8.450 -3.183) 9.029 29.693 ( 0.000 -4.484 -2.368) 5.071 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.566 ( 11.401 1.202 19.709) 22.801 5.012 ( -10.503 11.671 19.345) 24.915 5.424 ( -4.044 16.622 -1.422) 17.166 6.201 ( 0.323 -6.636 2.581) 7.127 7.868 ( 3.353 -11.301 26.557) 29.055 8.028 ( 8.363 -4.237 25.267) 26.950 9.033 ( -4.010 -4.753 -1.320) 6.357 9.356 ( 5.959 7.624 -7.565) 12.283 9.877 ( -5.863 -1.837 -9.049) 10.938 10.224 ( 8.688 14.702 -6.630) 18.320 10.891 ( -18.487 21.541 -3.451) 28.596 12.125 ( -1.560 -32.460 29.678) 44.010 12.873 ( 24.052 -6.916 21.608) 33.064 13.749 ( 0.575 -4.405 17.523) 18.078 14.660 ( -19.476 10.970 29.121) 36.711 15.803 ( 20.261 -12.089 -32.938) 40.517 16.723 ( -0.261 3.084 -10.373) 10.825 17.121 ( -20.181 4.250 -17.919) 27.321 17.719 ( 3.488 14.437 -21.569) 26.188 18.369 ( -2.977 3.324 -13.265) 13.996 20.331 ( 1.171 0.651 2.528) 2.861 20.574 ( 3.257 -3.969 8.256) 9.722 20.649 ( -1.442 0.993 2.649) 3.175 20.683 ( 1.580 0.344 3.776) 4.108 20.997 ( -1.070 3.882 -7.206) 8.254 21.378 ( -0.924 -9.611 0.065) 9.655 21.618 ( 5.804 1.899 6.949) 9.250 22.033 ( 11.657 -14.879 6.197) 19.892 22.753 ( -15.762 -6.635 -5.671) 18.017 23.115 ( -1.957 7.729 -3.046) 8.535 23.596 ( 1.414 6.188 -3.541) 7.268 24.101 ( -2.110 -11.171 1.044) 11.416 24.570 ( 8.701 7.409 4.525) 12.291 26.296 ( -9.575 24.393 5.551) 26.787 28.372 ( 3.761 -13.060 -4.066) 14.186 29.609 ( 0.898 -4.198 -1.529) 4.557 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.562 ( 19.281 0.125 8.640) 21.129 5.455 ( -7.439 0.921 18.210) 19.692 5.659 ( -5.273 12.911 2.866) 14.238 6.057 ( -1.744 -4.695 -13.741) 14.625 7.814 ( 15.024 -16.084 9.291) 23.890 8.016 ( 16.924 -6.977 12.815) 22.346 9.004 ( 2.831 -1.133 -3.469) 4.619 9.401 ( -7.594 6.044 2.813) 10.105 9.849 ( -6.005 0.908 -5.886) 8.458 10.249 ( 10.168 15.766 -2.221) 18.892 11.357 ( -19.890 11.172 4.254) 23.206 12.119 ( -6.018 -24.422 15.341) 29.461 12.663 ( 15.022 -12.302 4.408) 19.910 13.599 ( 26.260 -2.984 3.528) 26.664 14.779 ( 20.674 -10.051 -22.426) 32.115 15.685 ( -22.751 11.939 26.314) 36.777 16.706 ( -23.054 -8.851 -19.658) 31.564 17.300 ( 4.570 13.944 9.074) 17.253 17.705 ( -10.241 15.670 -14.473) 23.662 18.302 ( -2.823 1.809 -7.577) 8.286 20.346 ( 1.815 0.416 1.561) 2.430 20.516 ( 6.485 -4.135 2.160) 7.989 20.663 ( 4.852 -1.541 3.685) 6.285 20.717 ( -2.803 -0.887 1.628) 3.361 21.014 ( -1.241 7.339 -4.734) 8.821 21.282 ( -1.764 -8.230 -0.163) 8.418 21.576 ( 12.129 0.080 4.809) 13.048 21.843 ( 6.291 -6.350 0.137) 8.939 22.830 ( -21.920 -8.543 -3.850) 23.839 23.237 ( -2.226 6.266 1.888) 6.912 23.562 ( 4.753 3.720 -3.755) 7.109 24.035 ( -4.556 -8.251 0.537) 9.440 24.575 ( 13.635 8.213 2.975) 16.193 26.739 ( -10.659 15.507 4.395) 19.323 28.111 ( 4.403 -10.991 -3.930) 12.475 29.543 ( 0.842 -2.288 -0.934) 2.611 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.326 ( 24.746 -3.064 0.000) 24.935 5.456 ( 10.751 -20.234 -0.000) 22.913 5.804 ( -0.971 2.099 0.000) 2.313 6.055 ( -11.485 6.702 -0.000) 13.297 7.452 ( 22.665 -11.148 0.000) 25.258 7.775 ( 22.196 -6.192 0.000) 23.044 8.911 ( 4.634 -1.245 0.000) 4.798 9.626 ( -10.591 4.666 -0.000) 11.574 9.899 ( -7.517 -0.182 -0.000) 7.519 10.288 ( 11.253 14.348 0.000) 18.234 11.593 ( -10.524 -15.643 -0.000) 18.854 11.887 ( -2.295 -26.615 -0.000) 26.714 12.520 ( 12.036 5.045 0.000) 13.051 13.215 ( 37.732 2.001 0.000) 37.785 14.371 ( 7.162 2.251 0.000) 7.508 16.291 ( -13.435 -3.684 -0.000) 13.931 16.656 ( -19.566 3.321 -0.000) 19.846 17.450 ( -4.578 3.394 -0.000) 5.699 17.987 ( -19.145 10.020 -0.000) 21.609 18.332 ( -2.145 7.204 0.000) 7.517 20.328 ( 2.698 -0.489 0.000) 2.742 20.419 ( 6.226 -0.827 0.000) 6.281 20.617 ( 4.468 -0.400 0.000) 4.485 20.753 ( -3.692 -1.600 -0.000) 4.024 21.044 ( 4.514 3.001 0.000) 5.420 21.225 ( -2.793 -2.975 -0.000) 4.080 21.530 ( 7.607 6.612 0.000) 10.079 21.713 ( 3.616 -3.370 0.000) 4.943 22.946 ( -18.934 -12.563 -0.000) 22.722 23.274 ( 0.887 -1.354 -0.000) 1.619 23.576 ( 2.426 10.381 0.000) 10.660 24.016 ( -5.830 -6.262 -0.000) 8.555 24.515 ( 14.312 6.848 0.000) 15.866 26.893 ( 1.507 -7.351 -0.000) 7.504 28.032 ( -4.457 5.037 0.000) 6.726 29.519 ( -0.044 0.410 0.000) 0.412 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.842 ( 0.000 4.340 12.503) 13.235 4.905 ( -0.000 9.235 7.010) 11.594 5.196 ( 0.000 13.585 -0.973) 13.620 6.387 ( 0.000 -11.414 4.296) 12.196 8.326 ( -0.000 -9.769 23.404) 25.361 8.419 ( -0.000 -3.921 20.887) 21.251 9.008 ( 0.000 -3.078 -5.774) 6.543 9.169 ( 0.000 6.197 -12.700) 14.132 9.773 ( 0.000 -2.883 -6.484) 7.096 10.020 ( -0.000 13.368 -6.867) 15.029 10.497 ( 0.000 19.139 -0.517) 19.146 12.920 ( 0.000 -33.083 27.930) 43.297 13.297 ( 0.000 -21.212 3.787) 21.547 14.111 ( -0.000 1.585 23.819) 23.872 14.685 ( 0.000 17.274 27.911) 32.824 15.713 ( 0.000 -18.188 -33.630) 38.233 16.561 ( -0.000 -9.741 -20.947) 23.101 16.712 ( 0.000 20.084 2.316) 20.217 17.227 ( 0.000 25.239 -22.981) 34.134 18.179 ( 0.000 3.933 -6.608) 7.690 20.367 ( -0.000 -0.751 2.035) 2.169 20.580 ( 0.000 1.364 -0.640) 1.506 20.678 ( 0.000 5.842 3.133) 6.629 20.828 ( -0.000 -3.751 0.265) 3.760 20.873 ( 0.000 -1.150 1.321) 1.752 21.513 ( -0.000 -11.879 1.437) 11.965 21.709 ( 0.000 1.714 5.291) 5.562 22.427 ( -0.000 -15.573 7.009) 17.077 22.651 ( 0.000 -10.149 -7.040) 12.352 22.946 ( -0.000 10.559 -3.192) 11.031 23.494 ( -0.000 7.657 -0.761) 7.694 24.239 ( -0.000 -12.685 0.310) 12.689 24.565 ( -0.000 8.660 1.449) 8.781 25.966 ( -0.000 24.460 1.838) 24.529 28.522 ( -0.000 -11.304 -0.914) 11.341 29.651 ( -0.000 -3.791 -0.968) 3.912 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.814 ( 17.132 3.987 0.000) 17.590 5.267 ( -18.824 12.239 -0.000) 22.454 5.393 ( -6.319 15.243 0.000) 16.500 6.207 ( 5.988 -14.949 -0.000) 16.104 8.256 ( 9.549 -18.967 -0.000) 21.236 8.367 ( 10.853 -8.181 0.000) 13.591 9.018 ( 3.513 1.840 0.000) 3.965 9.188 ( -10.914 8.245 -0.000) 13.679 9.747 ( -4.068 -0.342 -0.000) 4.082 10.132 ( 8.171 18.926 0.000) 20.615 10.859 ( -18.849 22.231 0.000) 29.146 12.720 ( 0.722 -43.304 -0.000) 43.310 12.923 ( 3.964 -18.330 -0.000) 18.754 14.049 ( 32.938 2.970 0.000) 33.072 15.070 ( 21.616 -16.672 0.000) 27.298 15.350 ( -26.750 17.480 -0.000) 31.955 16.416 ( -23.134 -14.687 -0.000) 27.403 17.139 ( -9.631 25.718 0.000) 27.462 17.308 ( 7.774 22.599 0.000) 23.899 18.192 ( -2.567 2.591 0.000) 3.647 20.369 ( 1.478 0.560 0.000) 1.580 20.599 ( -0.881 -0.328 -0.000) 0.940 20.728 ( 0.881 -3.786 -0.000) 3.887 20.800 ( 4.520 -1.448 0.000) 4.746 20.859 ( -1.074 6.281 0.000) 6.372 21.380 ( -2.178 -12.030 -0.000) 12.226 21.714 ( 7.747 1.709 0.000) 7.933 22.129 ( 16.590 -14.714 0.000) 22.175 22.653 ( -21.730 -10.608 -0.000) 24.181 23.094 ( -3.028 12.019 0.000) 12.395 23.545 ( 2.379 4.099 0.000) 4.739 24.113 ( -2.756 -11.399 -0.000) 11.728 24.628 ( 10.111 10.239 0.000) 14.390 26.359 ( -11.695 24.780 0.000) 27.401 28.322 ( 4.827 -14.952 -0.000) 15.712 29.590 ( 1.183 -3.827 -0.000) 4.006 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.309 ( 0.000 -0.937 31.428) 31.442 4.956 ( -0.000 20.250 17.416) 26.710 5.620 ( -0.000 16.123 -0.974) 16.153 6.110 ( -0.000 0.073 2.600) 2.601 7.432 ( 0.000 -7.063 28.878) 29.729 7.724 ( 0.000 -0.204 28.378) 28.379 8.939 ( -0.000 -4.590 2.562) 5.256 9.612 ( 0.000 6.807 -9.176) 11.425 9.902 ( 0.000 -1.631 -6.726) 6.921 10.484 ( -0.000 4.431 1.761) 4.768 11.086 ( 0.000 21.259 -8.156) 22.770 11.557 ( 0.000 -7.471 15.280) 17.009 12.715 ( -0.000 -7.209 22.209) 23.350 13.275 ( -0.000 -1.961 39.277) 39.326 14.416 ( 0.000 5.745 12.323) 13.596 16.140 ( -0.000 -2.896 -17.173) 17.416 16.959 ( 0.000 -15.089 -30.719) 34.225 17.263 ( 0.000 14.978 -12.056) 19.227 18.067 ( 0.000 1.587 -18.350) 18.418 18.513 ( 0.000 -3.687 -11.855) 12.416 20.315 ( -0.000 0.793 3.477) 3.566 20.424 ( -0.000 -0.683 10.350) 10.372 20.649 ( -0.000 -1.944 3.262) 3.797 20.688 ( -0.000 3.508 -2.692) 4.421 21.041 ( -0.000 0.488 3.370) 3.405 21.302 ( -0.000 -6.286 -3.116) 7.016 21.619 ( -0.000 3.685 3.770) 5.272 21.825 ( -0.000 -16.152 5.721) 17.136 22.713 ( -0.000 4.141 -7.458) 8.530 23.215 ( -0.000 3.512 -4.498) 5.706 23.716 ( -0.000 2.226 -3.949) 4.533 23.972 ( -0.000 -5.615 -0.113) 5.617 24.587 ( -0.000 1.176 10.047) 10.115 26.465 ( 0.000 24.460 8.269) 25.820 28.296 ( 0.000 -13.402 -7.250) 15.238 29.577 ( 0.000 -4.260 -1.461) 4.504 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.584 ( 10.697 -0.503 24.173) 26.439 5.292 ( 6.577 11.235 12.014) 17.715 5.754 ( -1.304 7.079 -2.265) 7.546 6.076 ( -9.084 -3.991 -10.193) 14.225 7.637 ( 5.765 -3.447 19.717) 20.829 7.942 ( 10.964 -1.173 20.154) 22.974 8.986 ( -3.538 0.069 3.963) 5.313 9.469 ( 5.647 0.806 -8.547) 10.275 9.864 ( -6.398 -0.003 -7.246) 9.666 10.529 ( 8.565 1.714 8.411) 12.126 11.207 ( 3.453 6.318 1.076) 7.279 11.809 ( -17.171 9.941 0.392) 19.845 12.627 ( 11.687 -11.098 5.224) 16.942 13.624 ( 11.827 -4.477 24.123) 27.237 14.699 ( -21.350 -1.673 18.319) 28.182 15.782 ( 26.625 3.302 -20.670) 33.868 16.625 ( -23.362 -3.802 -23.708) 33.501 17.385 ( 3.136 8.399 4.762) 10.152 17.889 ( -3.859 -0.095 -14.071) 14.591 18.366 ( -3.431 -3.101 -8.140) 9.362 20.346 ( 1.565 0.195 2.479) 2.938 20.495 ( 2.229 -1.575 6.106) 6.688 20.651 ( 4.628 -1.161 5.490) 7.274 20.690 ( -0.522 1.530 -2.137) 2.679 21.093 ( -0.242 1.657 -0.185) 1.685 21.220 ( -3.234 -2.310 -2.445) 4.666 21.612 ( 10.853 -3.281 8.587) 14.223 21.793 ( -2.653 -2.958 3.265) 5.143 22.677 ( -10.893 2.008 -15.507) 19.057 23.261 ( -0.222 3.626 1.706) 4.013 23.657 ( 1.117 -2.078 -2.299) 3.295 23.936 ( -1.743 -1.070 -1.676) 2.644 24.681 ( 6.358 0.363 10.080) 11.923 26.789 ( -1.271 12.810 3.258) 13.278 28.067 ( -0.637 -8.828 -5.240) 10.285 29.532 ( -0.424 -1.592 -0.707) 1.792 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.950 ( 0.000 2.981 20.336) 20.553 5.199 ( -0.000 14.256 2.411) 14.458 5.557 ( -0.000 13.576 -4.258) 14.228 6.080 ( 0.000 -12.429 -2.243) 12.630 8.002 ( -0.000 -13.632 15.574) 20.697 8.270 ( -0.000 -5.893 13.632) 14.851 9.013 ( -0.000 1.898 6.302) 6.582 9.316 ( -0.000 4.352 -14.888) 15.511 9.754 ( 0.000 0.482 -4.137) 4.165 10.490 ( -0.000 22.962 -0.929) 22.981 10.973 ( -0.000 18.480 -1.415) 18.534 12.048 ( -0.000 -31.779 21.667) 38.463 12.822 ( -0.000 -20.124 -11.293) 23.076 14.140 ( -0.000 0.376 26.617) 26.619 14.824 ( -0.000 -2.413 25.368) 25.482 15.612 ( -0.000 8.629 -27.240) 28.574 16.228 ( -0.000 -15.215 -24.780) 29.078 17.282 ( -0.000 21.895 10.078) 24.103 17.685 ( 0.000 10.983 -12.302) 16.491 18.246 ( 0.000 0.840 -8.315) 8.358 20.376 ( 0.000 0.766 1.801) 1.957 20.596 ( -0.000 -1.900 0.246) 1.915 20.664 ( -0.000 -2.193 1.925) 2.918 20.762 ( -0.000 -1.213 6.090) 6.210 20.994 ( -0.000 8.227 -4.841) 9.546 21.247 ( -0.000 -8.242 -0.970) 8.299 21.754 ( -0.000 1.742 4.072) 4.429 22.016 ( 0.000 -16.556 9.352) 19.015 22.439 ( -0.000 -5.459 -11.931) 13.121 23.201 ( -0.000 8.990 1.140) 9.062 23.620 ( 0.000 2.683 -2.995) 4.021 23.977 ( -0.000 -8.060 0.243) 8.064 24.774 ( 0.000 6.688 4.573) 8.102 26.572 ( 0.000 22.749 1.503) 22.798 28.176 ( -0.000 -15.318 -2.536) 15.527 29.555 ( 0.000 -3.341 -0.441) 3.370 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.932 ( 24.607 4.194 0.000) 24.962 5.458 ( -10.485 -1.543 -0.000) 10.597 5.677 ( -10.791 5.178 -0.000) 11.969 5.920 ( 3.467 -3.549 -0.000) 4.961 7.893 ( 11.196 -7.067 0.000) 13.240 8.222 ( 12.017 -2.573 0.000) 12.290 9.043 ( 7.444 -0.164 0.000) 7.446 9.333 ( -13.090 2.997 -0.000) 13.428 9.759 ( -3.548 0.472 -0.000) 3.579 10.633 ( 15.627 17.422 0.000) 23.403 11.254 ( -15.535 1.924 -0.000) 15.653 11.837 ( -1.554 -21.373 -0.000) 21.430 12.562 ( -2.554 -4.925 -0.000) 5.548 14.118 ( 30.707 2.214 0.000) 30.786 14.818 ( 23.389 -4.347 0.000) 23.790 15.720 ( -24.104 10.777 -0.000) 26.403 16.066 ( -26.023 -10.544 -0.000) 28.078 17.554 ( 1.641 3.102 0.000) 3.509 17.696 ( 0.277 9.538 0.000) 9.542 18.228 ( -5.084 1.182 -0.000) 5.220 20.383 ( 1.660 0.160 0.000) 1.668 20.555 ( 3.288 -1.039 0.000) 3.449 20.669 ( -2.323 -0.889 -0.000) 2.487 20.753 ( 5.358 -0.730 0.000) 5.408 21.065 ( -1.343 5.648 0.000) 5.806 21.181 ( -1.426 -3.674 -0.000) 3.942 21.749 ( 6.849 1.993 0.000) 7.133 21.856 ( 9.058 -5.877 0.000) 10.798 22.436 ( -19.037 -5.361 -0.000) 19.777 23.294 ( 0.161 2.732 0.000) 2.737 23.615 ( 0.782 2.304 0.000) 2.433 23.920 ( -2.078 -3.844 -0.000) 4.370 24.815 ( 8.232 3.727 0.000) 9.037 26.812 ( -4.521 7.385 0.000) 8.659 28.008 ( 0.707 -5.896 -0.000) 5.938 29.524 ( 0.213 -1.004 -0.000) 1.026 =================== 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 3/47916 10.0 1238.293 1238.293 1238.293 0.000 0.000 -0.000 3/47916 20.0 2908.618 2908.618 2908.618 0.000 0.000 -0.000 3/47916 30.0 2003.888 2003.888 2003.888 0.000 0.000 -0.000 3/47916 40.0 1290.714 1290.714 1290.714 0.000 0.000 -0.000 3/47916 50.0 885.172 885.172 885.172 0.000 0.000 -0.000 3/47916 60.0 651.052 651.052 651.052 0.000 0.000 -0.000 3/47916 70.0 507.442 507.442 507.442 0.000 -0.000 -0.000 3/47916 80.0 412.647 412.647 412.647 0.000 -0.000 -0.000 3/47916 90.0 345.752 345.752 345.752 0.000 -0.000 -0.000 3/47916 100.0 295.881 295.881 295.881 0.000 -0.000 -0.000 3/47916 110.0 257.065 257.065 257.065 0.000 -0.000 -0.000 3/47916 120.0 225.856 225.856 225.856 0.000 -0.000 -0.000 3/47916 130.0 200.164 200.164 200.164 0.000 -0.000 -0.000 3/47916 140.0 178.663 178.663 178.663 0.000 -0.000 -0.000 3/47916 150.0 160.461 160.461 160.461 0.000 -0.000 -0.000 3/47916 160.0 144.927 144.927 144.927 0.000 -0.000 -0.000 3/47916 170.0 131.590 131.590 131.590 0.000 -0.000 -0.000 3/47916 180.0 120.082 120.082 120.082 0.000 -0.000 -0.000 3/47916 190.0 110.107 110.107 110.107 0.000 -0.000 -0.000 3/47916 200.0 101.425 101.425 101.425 0.000 -0.000 -0.000 3/47916 210.0 93.836 93.836 93.836 0.000 -0.000 -0.000 3/47916 220.0 87.173 87.173 87.173 0.000 -0.000 -0.000 3/47916 230.0 81.298 81.298 81.298 0.000 -0.000 -0.000 3/47916 240.0 76.097 76.097 76.097 0.000 -0.000 -0.000 3/47916 250.0 71.471 71.471 71.471 0.000 -0.000 -0.000 3/47916 260.0 67.339 67.339 67.339 0.000 -0.000 -0.000 3/47916 270.0 63.635 63.635 63.635 0.000 -0.000 -0.000 3/47916 280.0 60.299 60.299 60.299 0.000 -0.000 -0.000 3/47916 290.0 57.285 57.285 57.285 0.000 -0.000 -0.000 3/47916 300.0 54.550 54.550 54.550 0.000 -0.000 -0.000 3/47916 310.0 52.060 52.060 52.060 0.000 -0.000 -0.000 3/47916 320.0 49.786 49.786 49.786 0.000 -0.000 -0.000 3/47916 330.0 47.701 47.701 47.701 0.000 -0.000 -0.000 3/47916 340.0 45.785 45.785 45.785 0.000 -0.000 -0.000 3/47916 350.0 44.017 44.017 44.017 0.000 -0.000 -0.000 3/47916 360.0 42.383 42.383 42.383 0.000 -0.000 -0.000 3/47916 370.0 40.868 40.868 40.868 0.000 -0.000 -0.000 3/47916 380.0 39.460 39.460 39.460 0.000 -0.000 -0.000 3/47916 390.0 38.147 38.147 38.147 0.000 -0.000 -0.000 3/47916 400.0 36.922 36.922 36.922 0.000 -0.000 -0.000 3/47916 410.0 35.775 35.775 35.775 0.000 -0.000 -0.000 3/47916 420.0 34.700 34.700 34.700 0.000 -0.000 -0.000 3/47916 430.0 33.689 33.689 33.689 0.000 -0.000 -0.000 3/47916 440.0 32.738 32.738 32.738 0.000 -0.000 -0.000 3/47916 450.0 31.841 31.841 31.841 0.000 -0.000 -0.000 3/47916 460.0 30.994 30.994 30.994 0.000 -0.000 -0.000 3/47916 470.0 30.192 30.192 30.192 0.000 -0.000 -0.000 3/47916 480.0 29.433 29.433 29.433 0.000 -0.000 -0.000 3/47916 490.0 28.712 28.712 28.712 0.000 -0.000 -0.000 3/47916 500.0 28.027 28.027 28.027 0.000 -0.000 -0.000 3/47916 510.0 27.375 27.375 27.375 0.000 -0.000 -0.000 3/47916 520.0 26.755 26.755 26.755 0.000 -0.000 -0.000 3/47916 530.0 26.163 26.163 26.163 0.000 -0.000 -0.000 3/47916 540.0 25.597 25.597 25.597 0.000 -0.000 -0.000 3/47916 550.0 25.057 25.057 25.057 0.000 -0.000 -0.000 3/47916 560.0 24.540 24.540 24.540 0.000 -0.000 -0.000 3/47916 570.0 24.045 24.045 24.045 0.000 -0.000 -0.000 3/47916 580.0 23.570 23.570 23.570 0.000 -0.000 -0.000 3/47916 590.0 23.114 23.114 23.114 0.000 -0.000 -0.000 3/47916 600.0 22.676 22.676 22.676 0.000 -0.000 -0.000 3/47916 610.0 22.256 22.256 22.256 0.000 -0.000 -0.000 3/47916 620.0 21.851 21.851 21.851 0.000 -0.000 -0.000 3/47916 630.0 21.461 21.461 21.461 0.000 -0.000 -0.000 3/47916 640.0 21.086 21.086 21.086 0.000 -0.000 -0.000 3/47916 650.0 20.724 20.724 20.724 0.000 -0.000 -0.000 3/47916 660.0 20.374 20.374 20.374 0.000 -0.000 -0.000 3/47916 670.0 20.037 20.037 20.037 0.000 -0.000 -0.000 3/47916 680.0 19.711 19.711 19.711 0.000 -0.000 -0.000 3/47916 690.0 19.396 19.396 19.396 0.000 -0.000 -0.000 3/47916 700.0 19.091 19.091 19.091 0.000 -0.000 -0.000 3/47916 710.0 18.796 18.796 18.796 0.000 -0.000 -0.000 3/47916 720.0 18.510 18.510 18.510 0.000 -0.000 -0.000 3/47916 730.0 18.233 18.233 18.233 0.000 -0.000 -0.000 3/47916 740.0 17.965 17.965 17.965 0.000 -0.000 -0.000 3/47916 750.0 17.705 17.705 17.705 0.000 -0.000 -0.000 3/47916 760.0 17.452 17.452 17.452 0.000 -0.000 -0.000 3/47916 770.0 17.207 17.207 17.207 0.000 -0.000 -0.000 3/47916 780.0 16.968 16.968 16.968 0.000 -0.000 -0.000 3/47916 790.0 16.737 16.737 16.737 0.000 -0.000 -0.000 3/47916 800.0 16.512 16.512 16.512 0.000 -0.000 -0.000 3/47916 810.0 16.293 16.293 16.293 0.000 -0.000 -0.000 3/47916 820.0 16.080 16.080 16.080 0.000 -0.000 -0.000 3/47916 830.0 15.872 15.872 15.872 0.000 -0.000 -0.000 3/47916 840.0 15.670 15.670 15.670 0.000 -0.000 -0.000 3/47916 850.0 15.474 15.474 15.474 0.000 -0.000 -0.000 3/47916 860.0 15.282 15.282 15.282 0.000 -0.000 -0.000 3/47916 870.0 15.095 15.095 15.095 0.000 -0.000 -0.000 3/47916 880.0 14.913 14.913 14.913 0.000 -0.000 -0.000 3/47916 890.0 14.735 14.735 14.735 0.000 -0.000 -0.000 3/47916 900.0 14.562 14.562 14.562 0.000 -0.000 -0.000 3/47916 910.0 14.392 14.392 14.392 0.000 -0.000 -0.000 3/47916 920.0 14.227 14.227 14.227 0.000 -0.000 -0.000 3/47916 930.0 14.066 14.066 14.066 0.000 -0.000 -0.000 3/47916 940.0 13.908 13.908 13.908 0.000 -0.000 -0.000 3/47916 950.0 13.754 13.754 13.754 0.000 -0.000 -0.000 3/47916 960.0 13.603 13.603 13.603 0.000 -0.000 -0.000 3/47916 970.0 13.456 13.456 13.456 0.000 -0.000 -0.000 3/47916 980.0 13.312 13.312 13.312 0.000 -0.000 -0.000 3/47916 990.0 13.171 13.171 13.171 0.000 -0.000 -0.000 3/47916 1000.0 13.033 13.033 13.033 0.000 -0.000 -0.000 3/47916 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:27:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|