----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:42:34]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.734148744999999 4.734148744999999 b 4.734148744999999 0.000000000000000 4.734148744999999 c 4.734148744999999 4.734148744999999 0.000000000000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 *7 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 *8 O 0.77940516777937 0.22059483222063 0.22059483222063 15.999 *9 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 10 O 0.22059483222063 0.22059483222063 0.77940516777937 15.999 11 O 0.77940516777937 0.22059483222063 0.77940516777937 15.999 12 O 0.77940516777937 0.77940516777937 0.22059483222063 15.999 13 O 0.22059483222063 0.77940516777937 0.22059483222063 15.999 14 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 15 O 0.22059483222063 0.77940516777937 0.77940516777937 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.468297489999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468297489999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468297489999998 Atomic positions (fractional): *1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 3 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 3 4 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 4 5 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 6 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 6 7 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 8 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 9 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 3 10 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 4 11 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 12 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 6 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 3 16 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 4 17 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 6 19 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 20 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 21 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 3 22 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 4 23 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 24 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 6 *25 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 7 26 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 7 27 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 7 28 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 7 *29 O 0.22059483222063 0.00000000000000 0.00000000000000 15.999 > 8 *30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 31 O 0.50000000000000 0.00000000000000 0.72059483222063 15.999 > 10 32 O 0.50000000000000 0.27940516777937 0.00000000000000 15.999 > 11 33 O 0.00000000000000 0.00000000000000 0.77940516777937 15.999 > 12 34 O 0.50000000000000 0.72059483222063 0.00000000000000 15.999 > 13 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 14 36 O 0.77940516777937 0.00000000000000 0.00000000000000 15.999 > 15 37 O 0.22059483222063 0.50000000000000 0.50000000000000 15.999 > 8 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 39 O 0.50000000000000 0.50000000000000 0.22059483222063 15.999 > 10 40 O 0.50000000000000 0.77940516777937 0.50000000000000 15.999 > 11 41 O 0.00000000000000 0.50000000000000 0.27940516777937 15.999 > 12 42 O 0.50000000000000 0.22059483222063 0.50000000000000 15.999 > 13 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 14 44 O 0.77940516777937 0.50000000000000 0.50000000000000 15.999 > 15 45 O 0.72059483222063 0.00000000000000 0.50000000000000 15.999 > 8 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 47 O 0.00000000000000 0.00000000000000 0.22059483222063 15.999 > 10 48 O 0.00000000000000 0.27940516777937 0.50000000000000 15.999 > 11 49 O 0.50000000000000 0.00000000000000 0.27940516777937 15.999 > 12 50 O 0.00000000000000 0.72059483222063 0.50000000000000 15.999 > 13 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 14 52 O 0.27940516777937 0.00000000000000 0.50000000000000 15.999 > 15 53 O 0.72059483222063 0.50000000000000 0.00000000000000 15.999 > 8 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 55 O 0.00000000000000 0.50000000000000 0.72059483222063 15.999 > 10 56 O 0.00000000000000 0.77940516777937 0.00000000000000 15.999 > 11 57 O 0.50000000000000 0.50000000000000 0.77940516777937 15.999 > 12 58 O 0.00000000000000 0.22059483222063 0.00000000000000 15.999 > 13 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 14 60 O 0.27940516777937 0.50000000000000 0.00000000000000 15.999 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.468297489999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468297489999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468297489999998 Atomic positions (fractional): *1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 3 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 3 4 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 4 5 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 6 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 6 7 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 8 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 9 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 3 10 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 4 11 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 12 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 6 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 3 16 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 4 17 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 6 19 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 20 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 21 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 3 22 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 4 23 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 24 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 6 *25 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 7 26 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 7 27 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 7 28 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 7 *29 O 0.22059483222063 0.00000000000000 0.00000000000000 15.999 > 8 *30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 31 O 0.50000000000000 0.00000000000000 0.72059483222063 15.999 > 10 32 O 0.50000000000000 0.27940516777937 0.00000000000000 15.999 > 11 33 O 0.00000000000000 0.00000000000000 0.77940516777937 15.999 > 12 34 O 0.50000000000000 0.72059483222063 0.00000000000000 15.999 > 13 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 14 36 O 0.77940516777937 0.00000000000000 0.00000000000000 15.999 > 15 37 O 0.22059483222063 0.50000000000000 0.50000000000000 15.999 > 8 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 39 O 0.50000000000000 0.50000000000000 0.22059483222063 15.999 > 10 40 O 0.50000000000000 0.77940516777937 0.50000000000000 15.999 > 11 41 O 0.00000000000000 0.50000000000000 0.27940516777937 15.999 > 12 42 O 0.50000000000000 0.22059483222063 0.50000000000000 15.999 > 13 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 14 44 O 0.77940516777937 0.50000000000000 0.50000000000000 15.999 > 15 45 O 0.72059483222063 0.00000000000000 0.50000000000000 15.999 > 8 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 47 O 0.00000000000000 0.00000000000000 0.22059483222063 15.999 > 10 48 O 0.00000000000000 0.27940516777937 0.50000000000000 15.999 > 11 49 O 0.50000000000000 0.00000000000000 0.27940516777937 15.999 > 12 50 O 0.00000000000000 0.72059483222063 0.50000000000000 15.999 > 13 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 14 52 O 0.27940516777937 0.00000000000000 0.50000000000000 15.999 > 15 53 O 0.72059483222063 0.50000000000000 0.00000000000000 15.999 > 8 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 55 O 0.00000000000000 0.50000000000000 0.72059483222063 15.999 > 10 56 O 0.00000000000000 0.77940516777937 0.00000000000000 15.999 > 11 57 O 0.50000000000000 0.50000000000000 0.77940516777937 15.999 > 12 58 O 0.00000000000000 0.22059483222063 0.00000000000000 15.999 > 13 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 14 60 O 0.27940516777937 0.50000000000000 0.00000000000000 15.999 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6803512 0.0000000 0.0000000 0.0000000 3.6803512 0.0000000 0.0000000 0.0000000 3.6803512 -------------------------- Born effective charges -------------------------- 1 Ca 2.4059201 0.0000000 0.0000000 0.0000000 2.3437131 -0.6604130 0.0000000 -0.6604130 2.3437131 2 Ca 2.3437131 0.6604130 0.0000000 0.6604130 2.3437131 0.0000000 0.0000000 0.0000000 2.4059201 3 Ca 2.3437131 0.0000000 0.6604130 0.0000000 2.4059201 0.0000000 0.6604130 0.0000000 2.3437131 4 Ca 2.3437131 0.0000000 -0.6604130 0.0000000 2.4059201 0.0000000 -0.6604130 0.0000000 2.3437131 5 Ca 2.3437131 -0.6604130 0.0000000 -0.6604130 2.3437131 0.0000000 0.0000000 0.0000000 2.4059201 6 Ca 2.4059201 0.0000000 0.0000000 0.0000000 2.3437131 0.6604130 0.0000000 0.6604130 2.3437131 7 Hf 4.3589655 0.0000000 0.0000000 0.0000000 4.3589655 0.0000000 0.0000000 0.0000000 4.3589655 8 O -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 9 O -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 10 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 11 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 12 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 13 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 14 O -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 15 O -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 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: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.044 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.046 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 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: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), 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 23:42:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:37]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.734148744999999 4.734148744999999 b 4.734148744999999 0.000000000000000 4.734148744999999 c 4.734148744999999 4.734148744999999 0.000000000000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 7 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 8 O 0.77940516777937 0.22059483222063 0.22059483222063 15.999 9 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 10 O 0.22059483222063 0.22059483222063 0.77940516777937 15.999 11 O 0.77940516777937 0.22059483222063 0.77940516777937 15.999 12 O 0.77940516777937 0.77940516777937 0.22059483222063 15.999 13 O 0.22059483222063 0.77940516777937 0.22059483222063 15.999 14 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 15 O 0.22059483222063 0.77940516777937 0.77940516777937 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.468297489999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468297489999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468297489999998 Atomic positions (fractional): 1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 3 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 3 4 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 4 5 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 6 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 6 7 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 8 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 9 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 3 10 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 4 11 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 12 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 6 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 3 16 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 4 17 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 6 19 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 20 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 21 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 3 22 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 4 23 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 24 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 6 25 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 25 26 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 25 27 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 25 28 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 25 29 O 0.22059483222063 0.00000000000000 0.00000000000000 15.999 > 29 30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 30 31 O 0.50000000000000 0.00000000000000 0.72059483222063 15.999 > 31 32 O 0.50000000000000 0.27940516777937 0.00000000000000 15.999 > 32 33 O 0.00000000000000 0.00000000000000 0.77940516777937 15.999 > 33 34 O 0.50000000000000 0.72059483222063 0.00000000000000 15.999 > 34 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 35 36 O 0.77940516777937 0.00000000000000 0.00000000000000 15.999 > 36 37 O 0.22059483222063 0.50000000000000 0.50000000000000 15.999 > 29 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 30 39 O 0.50000000000000 0.50000000000000 0.22059483222063 15.999 > 31 40 O 0.50000000000000 0.77940516777937 0.50000000000000 15.999 > 32 41 O 0.00000000000000 0.50000000000000 0.27940516777937 15.999 > 33 42 O 0.50000000000000 0.22059483222063 0.50000000000000 15.999 > 34 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 35 44 O 0.77940516777937 0.50000000000000 0.50000000000000 15.999 > 36 45 O 0.72059483222063 0.00000000000000 0.50000000000000 15.999 > 29 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 30 47 O 0.00000000000000 0.00000000000000 0.22059483222063 15.999 > 31 48 O 0.00000000000000 0.27940516777937 0.50000000000000 15.999 > 32 49 O 0.50000000000000 0.00000000000000 0.27940516777937 15.999 > 33 50 O 0.00000000000000 0.72059483222063 0.50000000000000 15.999 > 34 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 35 52 O 0.27940516777937 0.00000000000000 0.50000000000000 15.999 > 36 53 O 0.72059483222063 0.50000000000000 0.00000000000000 15.999 > 29 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 30 55 O 0.00000000000000 0.50000000000000 0.72059483222063 15.999 > 31 56 O 0.00000000000000 0.77940516777937 0.00000000000000 15.999 > 32 57 O 0.50000000000000 0.50000000000000 0.77940516777937 15.999 > 33 58 O 0.00000000000000 0.22059483222063 0.00000000000000 15.999 > 34 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 35 60 O 0.27940516777937 0.50000000000000 0.00000000000000 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6803512 0.0000000 0.0000000 0.0000000 3.6803512 0.0000000 0.0000000 0.0000000 3.6803512 -------------------------- Born effective charges -------------------------- 1 Ca 2.4059201 0.0000000 0.0000000 0.0000000 2.3437131 -0.6604130 0.0000000 -0.6604130 2.3437131 2 Ca 2.3437131 0.6604130 0.0000000 0.6604130 2.3437131 0.0000000 0.0000000 0.0000000 2.4059201 3 Ca 2.3437131 0.0000000 0.6604130 0.0000000 2.4059201 0.0000000 0.6604130 0.0000000 2.3437131 4 Ca 2.3437131 0.0000000 -0.6604130 0.0000000 2.4059201 0.0000000 -0.6604130 0.0000000 2.3437131 5 Ca 2.3437131 -0.6604130 0.0000000 -0.6604130 2.3437131 0.0000000 0.0000000 0.0000000 2.4059201 6 Ca 2.4059201 0.0000000 0.0000000 0.0000000 2.3437131 0.6604130 0.0000000 0.6604130 2.3437131 7 Hf 4.3589655 0.0000000 0.0000000 0.0000000 4.3589655 0.0000000 0.0000000 0.0000000 4.3589655 8 O -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 9 O -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 10 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 11 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 12 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 13 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 14 O -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 15 O -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, 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[ 30, 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: -0.00000005 (xxx) -0.00000005 (xxx) -0.00000005 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 23:42:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:40]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.734148744999999 4.734148744999999 b 4.734148744999999 0.000000000000000 4.734148744999999 c 4.734148744999999 4.734148744999999 0.000000000000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 7 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 8 O 0.77940516777937 0.22059483222063 0.22059483222063 15.999 9 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 10 O 0.22059483222063 0.22059483222063 0.77940516777937 15.999 11 O 0.77940516777937 0.22059483222063 0.77940516777937 15.999 12 O 0.77940516777937 0.77940516777937 0.22059483222063 15.999 13 O 0.22059483222063 0.77940516777937 0.22059483222063 15.999 14 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 15 O 0.22059483222063 0.77940516777937 0.77940516777937 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.468297489999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468297489999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468297489999998 Atomic positions (fractional): 1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 3 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 3 4 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 4 5 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 6 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 6 7 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 8 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 9 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 3 10 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 4 11 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 12 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 6 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 3 16 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 4 17 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 6 19 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 20 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 21 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 3 22 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 4 23 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 24 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 6 25 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 25 26 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 25 27 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 25 28 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 25 29 O 0.22059483222063 0.00000000000000 0.00000000000000 15.999 > 29 30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 30 31 O 0.50000000000000 0.00000000000000 0.72059483222063 15.999 > 31 32 O 0.50000000000000 0.27940516777937 0.00000000000000 15.999 > 32 33 O 0.00000000000000 0.00000000000000 0.77940516777937 15.999 > 33 34 O 0.50000000000000 0.72059483222063 0.00000000000000 15.999 > 34 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 35 36 O 0.77940516777937 0.00000000000000 0.00000000000000 15.999 > 36 37 O 0.22059483222063 0.50000000000000 0.50000000000000 15.999 > 29 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 30 39 O 0.50000000000000 0.50000000000000 0.22059483222063 15.999 > 31 40 O 0.50000000000000 0.77940516777937 0.50000000000000 15.999 > 32 41 O 0.00000000000000 0.50000000000000 0.27940516777937 15.999 > 33 42 O 0.50000000000000 0.22059483222063 0.50000000000000 15.999 > 34 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 35 44 O 0.77940516777937 0.50000000000000 0.50000000000000 15.999 > 36 45 O 0.72059483222063 0.00000000000000 0.50000000000000 15.999 > 29 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 30 47 O 0.00000000000000 0.00000000000000 0.22059483222063 15.999 > 31 48 O 0.00000000000000 0.27940516777937 0.50000000000000 15.999 > 32 49 O 0.50000000000000 0.00000000000000 0.27940516777937 15.999 > 33 50 O 0.00000000000000 0.72059483222063 0.50000000000000 15.999 > 34 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 35 52 O 0.27940516777937 0.00000000000000 0.50000000000000 15.999 > 36 53 O 0.72059483222063 0.50000000000000 0.00000000000000 15.999 > 29 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 30 55 O 0.00000000000000 0.50000000000000 0.72059483222063 15.999 > 31 56 O 0.00000000000000 0.77940516777937 0.00000000000000 15.999 > 32 57 O 0.50000000000000 0.50000000000000 0.77940516777937 15.999 > 33 58 O 0.00000000000000 0.22059483222063 0.00000000000000 15.999 > 34 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 35 60 O 0.27940516777937 0.50000000000000 0.00000000000000 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6803512 0.0000000 0.0000000 0.0000000 3.6803512 0.0000000 0.0000000 0.0000000 3.6803512 -------------------------- Born effective charges -------------------------- 1 Ca 2.4059201 0.0000000 0.0000000 0.0000000 2.3437131 -0.6604130 0.0000000 -0.6604130 2.3437131 2 Ca 2.3437131 0.6604130 0.0000000 0.6604130 2.3437131 0.0000000 0.0000000 0.0000000 2.4059201 3 Ca 2.3437131 0.0000000 0.6604130 0.0000000 2.4059201 0.0000000 0.6604130 0.0000000 2.3437131 4 Ca 2.3437131 0.0000000 -0.6604130 0.0000000 2.4059201 0.0000000 -0.6604130 0.0000000 2.3437131 5 Ca 2.3437131 -0.6604130 0.0000000 -0.6604130 2.3437131 0.0000000 0.0000000 0.0000000 2.4059201 6 Ca 2.4059201 0.0000000 0.0000000 0.0000000 2.3437131 0.6604130 0.0000000 0.6604130 2.3437131 7 Hf 4.3589655 0.0000000 0.0000000 0.0000000 4.3589655 0.0000000 0.0000000 0.0000000 4.3589655 8 O -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 9 O -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 10 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 11 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 12 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 13 O -2.1825424 0.0000000 0.0000000 0.0000000 -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 14 O -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 0.0000000 0.0000000 0.0000000 -2.3081988 15 O -2.5995455 0.0000000 0.0000000 0.0000000 -2.1825424 0.0000000 0.0000000 0.0000000 -2.1825424 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (xxx) -0.00000005 (xxx) -0.00000005 (xxx) 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 ... [ 9 9 9 ] 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: 0.70, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 11.308 ( 0.000 0.000 0.000) 0.000 11.308 ( 0.000 0.000 0.000) 0.000 11.308 ( 0.000 0.000 0.000) 0.000 11.577 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 13.807 ( 0.000 0.000 0.000) 0.000 13.807 ( 0.000 0.000 0.000) 0.000 14.449 ( 0.000 0.000 0.000) 0.000 14.449 ( 0.000 0.000 0.000) 0.000 14.449 ( 0.000 0.000 0.000) 0.000 18.333 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -22.696 22.696 22.696) 39.311 0.825 ( -22.696 22.696 22.696) 39.311 1.434 ( -39.741 39.741 39.741) 68.833 3.547 ( -0.407 0.407 0.407) 0.704 3.639 ( -5.234 5.234 5.234) 9.066 3.639 ( -5.234 5.234 5.234) 9.066 4.413 ( -1.237 1.237 1.237) 2.143 4.413 ( -1.237 1.237 1.237) 2.143 4.493 ( -5.819 5.819 5.819) 10.079 5.838 ( -1.820 1.820 1.820) 3.152 5.838 ( -1.820 1.820 1.820) 3.152 6.389 ( -0.232 0.232 0.232) 0.401 6.456 ( -4.138 4.138 4.138) 7.167 6.456 ( -4.138 4.138 4.138) 7.167 8.068 ( 2.010 -2.010 -2.010) 3.481 8.068 ( 2.010 -2.010 -2.010) 3.481 8.218 ( -1.854 1.854 1.854) 3.212 8.457 ( 2.397 -2.397 -2.397) 4.152 8.457 ( 2.397 -2.397 -2.397) 4.152 8.772 ( 1.937 -1.937 -1.937) 3.355 8.863 ( -0.993 0.993 0.993) 1.719 8.863 ( -0.993 0.993 0.993) 1.719 8.982 ( -4.689 4.689 4.689) 8.122 8.982 ( -4.689 4.689 4.689) 8.122 9.000 ( -4.134 4.134 4.134) 7.160 9.378 ( 2.024 -2.024 -2.024) 3.505 9.558 ( -1.602 1.602 1.602) 2.775 9.558 ( -1.602 1.602 1.602) 2.775 10.099 ( 1.036 -1.036 -1.036) 1.794 10.102 ( 0.689 -0.689 -0.689) 1.194 10.102 ( 0.689 -0.689 -0.689) 1.194 11.082 ( 3.461 -3.461 -3.461) 5.994 11.309 ( -0.463 0.463 0.463) 0.802 11.309 ( -0.463 0.463 0.463) 0.802 11.422 ( 8.006 -8.006 -8.006) 13.866 12.859 ( -2.106 2.106 2.106) 3.647 13.276 ( 2.297 -2.297 -2.297) 3.978 13.276 ( 2.297 -2.297 -2.297) 3.978 13.827 ( -0.751 0.751 0.751) 1.300 13.827 ( -0.751 0.751 0.751) 1.300 14.373 ( 4.162 -4.162 -4.162) 7.210 14.373 ( 4.162 -4.162 -4.162) 7.210 14.520 ( -3.667 3.667 3.667) 6.351 17.236 ( 2.803 -2.803 -2.803) 4.855 18.345 ( -0.656 0.656 0.656) 1.136 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -19.453 19.453 19.453) 33.694 1.573 ( -19.453 19.453 19.453) 33.694 2.752 ( -34.267 34.267 34.267) 59.353 3.567 ( -0.665 0.665 0.665) 1.151 3.864 ( -6.842 6.842 6.842) 11.850 3.864 ( -6.842 6.842 6.842) 11.850 4.457 ( -0.876 0.876 0.876) 1.517 4.457 ( -0.876 0.876 0.876) 1.517 4.789 ( -10.924 10.924 10.924) 18.921 5.947 ( -4.687 4.687 4.687) 8.118 5.947 ( -4.687 4.687 4.687) 8.118 6.399 ( -0.366 0.366 0.366) 0.633 6.673 ( -7.935 7.935 7.935) 13.745 6.673 ( -7.935 7.935 7.935) 13.745 7.941 ( 5.344 -5.344 -5.344) 9.255 7.941 ( 5.344 -5.344 -5.344) 9.255 8.294 ( -1.885 1.885 1.885) 3.264 8.376 ( 1.774 -1.774 -1.774) 3.073 8.376 ( 1.774 -1.774 -1.774) 3.073 8.726 ( 0.685 -0.685 -0.685) 1.186 8.889 ( 0.074 -0.074 -0.074) 0.128 8.889 ( 0.074 -0.074 -0.074) 0.128 9.146 ( -4.013 4.013 4.013) 6.952 9.157 ( -4.516 4.516 4.516) 7.821 9.157 ( -4.516 4.516 4.516) 7.821 9.290 ( 2.533 -2.533 -2.533) 4.387 9.644 ( -3.177 3.177 3.177) 5.504 9.644 ( -3.177 3.177 3.177) 5.504 10.021 ( 3.589 -3.589 -3.589) 6.216 10.065 ( 1.394 -1.394 -1.394) 2.414 10.065 ( 1.394 -1.394 -1.394) 2.414 10.845 ( 11.046 -11.046 -11.046) 19.131 11.143 ( 5.567 -5.567 -5.567) 9.642 11.391 ( -5.086 5.086 5.086) 8.810 11.391 ( -5.086 5.086 5.086) 8.810 12.963 ( -3.626 3.626 3.626) 6.281 13.180 ( 2.924 -2.924 -2.924) 5.064 13.180 ( 2.924 -2.924 -2.924) 5.064 13.806 ( 3.325 -3.325 -3.325) 5.759 13.806 ( 3.325 -3.325 -3.325) 5.759 14.190 ( 5.029 -5.029 -5.029) 8.711 14.190 ( 5.029 -5.029 -5.029) 8.711 14.671 ( -4.408 4.408 4.408) 7.635 17.106 ( 4.332 -4.332 -4.332) 7.504 18.373 ( -0.849 0.849 0.849) 1.471 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -13.892 13.892 13.892) 24.061 2.168 ( -13.892 13.892 13.892) 24.061 3.591 ( -0.626 0.626 0.626) 1.084 3.761 ( -21.744 21.744 21.744) 37.661 4.080 ( -5.100 5.100 5.100) 8.833 4.080 ( -5.100 5.100 5.100) 8.833 4.453 ( 1.236 -1.236 -1.236) 2.142 4.453 ( 1.236 -1.236 -1.236) 2.142 5.266 ( -15.978 15.978 15.978) 27.675 6.185 ( -8.725 8.725 8.725) 15.112 6.185 ( -8.725 8.725 8.725) 15.112 6.412 ( -0.323 0.323 0.323) 0.559 6.974 ( -8.113 8.113 8.113) 14.053 6.974 ( -8.113 8.113 8.113) 14.053 7.701 ( 7.753 -7.753 -7.753) 13.428 7.701 ( 7.753 -7.753 -7.753) 13.428 8.280 ( 3.813 -3.813 -3.813) 6.604 8.354 ( -0.740 0.740 0.740) 1.282 8.354 ( -0.740 0.740 0.740) 1.282 8.717 ( -0.030 0.030 0.030) 0.052 8.829 ( 3.537 -3.537 -3.537) 6.125 8.829 ( 3.537 -3.537 -3.537) 6.125 9.256 ( -1.662 1.662 1.662) 2.879 9.265 ( -1.594 1.594 1.594) 2.761 9.265 ( -1.594 1.594 1.594) 2.761 9.270 ( -2.869 2.869 2.869) 4.969 9.754 ( -2.571 2.571 2.571) 4.453 9.754 ( -2.571 2.571 2.571) 4.453 9.863 ( 4.683 -4.683 -4.683) 8.111 10.014 ( 1.242 -1.242 -1.242) 2.151 10.014 ( 1.242 -1.242 -1.242) 2.151 10.375 ( 14.172 -14.172 -14.172) 24.547 11.033 ( 1.497 -1.497 -1.497) 2.593 11.713 ( -13.198 13.198 13.198) 22.860 11.713 ( -13.198 13.198 13.198) 22.860 13.084 ( 2.343 -2.343 -2.343) 4.058 13.084 ( 2.343 -2.343 -2.343) 4.058 13.096 ( -3.619 3.619 3.619) 6.269 13.509 ( 12.999 -12.999 -12.999) 22.515 13.509 ( 12.999 -12.999 -12.999) 22.515 14.099 ( 0.587 -0.587 -0.587) 1.017 14.099 ( 0.587 -0.587 -0.587) 1.017 14.805 ( -3.006 3.006 3.006) 5.207 16.954 ( 3.919 -3.919 -3.919) 6.787 18.401 ( -0.637 0.637 0.637) 1.103 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -5.293 5.293 5.293) 9.168 2.515 ( -5.293 5.293 5.293) 9.168 3.607 ( -0.258 0.258 0.258) 0.447 4.218 ( -2.674 2.674 2.674) 4.631 4.218 ( -2.674 2.674 2.674) 4.631 4.249 ( -6.460 6.460 6.460) 11.190 4.384 ( 2.072 -2.072 -2.072) 3.589 4.384 ( 2.072 -2.072 -2.072) 3.589 5.800 ( -10.887 10.887 10.887) 18.857 6.420 ( -0.126 0.126 0.126) 0.218 6.505 ( -7.551 7.551 7.551) 13.078 6.505 ( -7.551 7.551 7.551) 13.078 7.123 ( 0.916 -0.916 -0.916) 1.587 7.123 ( 0.916 -0.916 -0.916) 1.587 7.498 ( 1.936 -1.936 -1.936) 3.354 7.498 ( 1.936 -1.936 -1.936) 3.354 8.058 ( 6.094 -6.094 -6.094) 10.555 8.440 ( -4.179 4.179 4.179) 7.239 8.440 ( -4.179 4.179 4.179) 7.239 8.649 ( 6.084 -6.084 -6.084) 10.538 8.649 ( 6.084 -6.084 -6.084) 10.538 8.721 ( -0.105 0.105 0.105) 0.183 9.289 ( -0.123 0.123 0.123) 0.213 9.289 ( -0.123 0.123 0.123) 0.213 9.340 ( -1.034 1.034 1.034) 1.790 9.430 ( -7.128 7.128 7.128) 12.346 9.741 ( 1.713 -1.713 -1.713) 2.967 9.812 ( -0.764 0.764 0.764) 1.323 9.812 ( -0.764 0.764 0.764) 1.323 9.910 ( 11.207 -11.207 -11.207) 19.410 9.988 ( 0.256 -0.256 -0.256) 0.444 9.988 ( 0.256 -0.256 -0.256) 0.444 11.006 ( 0.258 -0.258 -0.258) 0.447 12.271 ( -17.108 17.108 17.108) 29.632 12.271 ( -17.108 17.108 17.108) 29.632 12.949 ( 14.684 -14.684 -14.684) 25.433 12.949 ( 14.684 -14.684 -14.684) 25.433 13.042 ( 2.916 -2.916 -2.916) 5.050 13.042 ( 2.916 -2.916 -2.916) 5.050 13.193 ( -1.559 1.559 1.559) 2.701 14.096 ( -0.086 0.086 0.086) 0.149 14.096 ( -0.086 0.086 0.086) 0.149 14.876 ( -0.995 0.995 0.995) 1.724 16.853 ( 1.589 -1.589 -1.589) 2.752 18.416 ( -0.230 0.230 0.230) 0.398 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 0.000 39.392) 39.392 0.948 ( -0.000 0.000 39.392) 39.392 1.642 ( -0.000 0.000 66.422) 66.422 3.608 ( -0.000 0.000 5.083) 5.083 3.643 ( -0.000 0.000 8.398) 8.398 3.643 ( -0.000 0.000 8.398) 8.398 4.401 ( -0.000 0.000 0.905) 0.905 4.401 ( -0.000 0.000 0.905) 0.905 4.571 ( -0.000 0.000 15.341) 15.341 5.793 ( 0.000 -0.000 -1.061) 1.061 5.901 ( -0.000 0.000 7.951) 7.951 6.432 ( -0.000 0.000 4.071) 4.071 6.432 ( -0.000 0.000 4.071) 4.071 6.480 ( -0.000 0.000 7.743) 7.743 8.040 ( 0.000 -0.000 -5.083) 5.083 8.040 ( 0.000 -0.000 -5.083) 5.083 8.235 ( -0.000 0.000 3.121) 3.121 8.460 ( 0.000 -0.000 -3.609) 3.609 8.460 ( 0.000 -0.000 -3.609) 3.609 8.795 ( 0.000 -0.000 -1.122) 1.122 8.795 ( 0.000 -0.000 -1.122) 1.122 8.877 ( 0.000 -0.000 -0.026) 0.026 9.019 ( -0.000 0.000 7.274) 7.274 9.019 ( -0.000 0.000 7.274) 7.274 9.057 ( -0.000 0.000 16.585) 16.585 9.456 ( -0.000 0.000 2.891) 2.891 9.523 ( 0.000 -0.000 -0.475) 0.475 9.523 ( 0.000 -0.000 -0.475) 0.475 10.094 ( 0.000 -0.000 -1.987) 1.987 10.094 ( 0.000 -0.000 -1.987) 1.987 10.099 ( 0.000 -0.000 -1.266) 1.266 11.213 ( -0.000 0.000 6.998) 6.998 11.250 ( 0.000 -0.000 -4.146) 4.146 11.250 ( 0.000 -0.000 -4.146) 4.146 11.361 ( 0.000 -0.000 -17.832) 17.832 12.851 ( -0.000 0.000 2.093) 2.093 13.269 ( 0.000 -0.000 -4.180) 4.180 13.269 ( 0.000 -0.000 -4.180) 4.180 13.789 ( 0.000 -0.000 -1.487) 1.487 13.860 ( -0.000 0.000 4.780) 4.780 14.430 ( 0.000 -0.000 -1.648) 1.648 14.430 ( 0.000 -0.000 -1.648) 1.648 14.431 ( 0.000 -0.000 -1.502) 1.502 17.173 ( 0.000 -0.000 -9.548) 9.548 18.349 ( -0.000 0.000 1.174) 1.174 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -9.944 9.944 32.705) 35.600 1.561 ( -11.379 11.379 34.539) 38.104 2.600 ( -18.061 18.061 50.489) 56.582 3.622 ( 2.211 -2.211 5.160) 6.033 3.806 ( -3.835 3.835 9.871) 11.263 3.854 ( -5.766 5.766 10.583) 13.360 4.420 ( -0.502 0.502 0.544) 0.894 4.457 ( -3.022 3.022 1.737) 4.613 4.816 ( -2.418 2.418 21.248) 21.521 5.818 ( -3.519 3.519 -1.074) 5.091 6.020 ( -0.723 0.723 10.932) 10.980 6.448 ( 2.011 -2.011 4.484) 5.310 6.560 ( -5.566 5.566 6.769) 10.382 6.676 ( -5.836 5.836 11.986) 14.552 7.944 ( 2.065 -2.065 -7.622) 8.163 7.946 ( 2.094 -2.094 -8.249) 8.764 8.263 ( -0.302 0.302 -0.543) 0.691 8.398 ( 1.232 -1.232 -3.304) 3.736 8.401 ( 0.843 -0.843 -1.130) 1.643 8.744 ( 1.999 -1.999 -0.550) 2.880 8.820 ( -2.331 2.331 -0.788) 3.390 8.913 ( -1.215 1.215 -0.549) 1.804 9.124 ( -2.077 2.077 6.300) 6.952 9.126 ( -1.988 1.988 5.909) 6.544 9.272 ( 0.963 -0.963 17.353) 17.406 9.363 ( 5.445 -5.445 -0.236) 7.704 9.566 ( -3.618 3.618 2.174) 5.559 9.617 ( -3.741 3.741 1.520) 5.504 10.039 ( 1.847 -1.847 -4.339) 5.064 10.053 ( 0.562 -0.562 -3.763) 3.846 10.073 ( 0.627 -0.627 -1.835) 2.038 10.961 ( 10.207 -10.207 -16.700) 22.074 11.160 ( 2.435 -2.435 -5.256) 6.284 11.249 ( -4.118 4.118 -1.871) 6.117 11.415 ( -4.486 4.486 9.714) 11.602 12.911 ( -2.882 2.882 1.832) 4.468 13.192 ( 1.600 -1.600 -4.984) 5.474 13.194 ( 1.496 -1.496 -4.507) 4.979 13.767 ( 0.346 -0.346 -3.301) 3.337 13.931 ( 1.634 -1.634 6.293) 6.704 14.173 ( 8.386 -8.386 -7.559) 14.064 14.344 ( 5.010 -5.010 -2.002) 7.363 14.598 ( -6.350 6.350 1.801) 9.159 17.046 ( -0.235 0.235 -12.828) 12.833 18.370 ( -0.481 0.481 1.186) 1.367 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -9.846 9.846 24.139) 27.867 2.193 ( -8.900 8.900 30.154) 32.675 3.513 ( -18.759 18.759 25.566) 36.843 3.633 ( 1.538 -1.538 4.252) 4.776 4.018 ( -4.227 4.227 9.400) 11.140 4.099 ( -4.743 4.743 7.696) 10.208 4.423 ( 0.840 -0.840 0.784) 1.423 4.551 ( -1.117 1.117 4.357) 4.635 5.192 ( -7.519 7.519 23.805) 26.072 5.956 ( -8.910 8.910 0.321) 12.604 6.208 ( -4.050 4.050 12.056) 13.348 6.452 ( 1.605 -1.605 3.488) 4.161 6.826 ( -8.149 8.149 8.770) 14.482 7.001 ( -7.395 7.395 14.914) 18.215 7.742 ( 5.370 -5.370 -10.062) 12.606 7.754 ( 5.503 -5.503 -9.712) 12.445 8.217 ( 0.222 -0.222 -7.021) 7.028 8.348 ( 0.038 -0.038 -1.817) 1.818 8.417 ( -0.133 0.133 2.618) 2.625 8.706 ( 0.509 -0.509 -0.984) 1.219 8.848 ( 0.217 -0.217 -0.343) 0.460 8.875 ( 2.571 -2.571 -3.844) 5.291 9.223 ( -0.869 0.869 1.610) 2.026 9.249 ( -2.677 2.677 4.547) 5.917 9.250 ( 1.173 -1.173 -0.826) 1.853 9.367 ( 2.915 -2.915 8.343) 9.306 9.696 ( -2.691 2.691 -1.184) 3.986 9.726 ( -3.109 3.109 7.378) 8.588 9.909 ( 3.731 -3.731 -5.418) 7.563 9.989 ( 0.345 -0.345 -4.448) 4.475 10.031 ( 0.909 -0.909 -1.821) 2.229 10.470 ( 11.176 -11.176 -21.305) 26.528 11.079 ( 2.352 -2.352 0.547) 3.371 11.461 ( -12.501 12.501 6.245) 18.749 11.728 ( -7.874 7.874 19.922) 22.823 13.007 ( -3.755 3.755 -0.364) 5.323 13.093 ( 1.761 -1.761 -4.654) 5.279 13.113 ( 1.061 -1.061 -3.121) 3.464 13.636 ( 6.965 -6.965 -7.180) 12.189 13.681 ( 15.023 -15.023 -9.966) 23.467 14.098 ( -0.248 0.248 5.394) 5.405 14.195 ( 4.905 -4.905 -0.826) 6.986 14.751 ( -4.568 4.568 1.799) 6.706 16.893 ( -0.271 0.271 -13.447) 13.453 18.394 ( -0.566 0.566 0.803) 1.133 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( -4.640 4.640 14.726) 16.122 2.639 ( -0.980 0.980 24.245) 24.285 3.647 ( 1.270 -1.270 3.558) 3.985 3.990 ( -9.479 9.479 1.389) 13.477 4.196 ( -1.290 1.290 -4.438) 4.798 4.226 ( -3.754 3.754 7.907) 9.523 4.439 ( 1.751 -1.751 8.865) 9.204 4.586 ( 3.897 -3.897 7.297) 9.144 5.699 ( -10.962 10.962 19.901) 25.227 6.229 ( -12.483 12.483 0.715) 17.668 6.447 ( -5.418 5.418 3.941) 8.616 6.457 ( 0.653 -0.653 2.128) 2.320 7.064 ( -3.557 3.557 5.434) 7.405 7.296 ( -0.869 0.869 12.520) 12.580 7.483 ( 5.290 -5.290 -10.343) 12.765 7.548 ( 2.902 -2.902 -1.142) 4.260 8.063 ( 3.317 -3.317 -11.338) 12.270 8.376 ( -3.589 3.589 0.392) 5.091 8.456 ( -0.848 0.848 4.513) 4.670 8.684 ( 1.758 -1.758 -2.739) 3.699 8.720 ( 2.954 -2.954 -5.698) 7.065 8.759 ( 7.043 -7.043 -0.584) 9.978 9.273 ( -3.522 3.522 0.010) 4.981 9.300 ( -5.016 5.016 1.527) 7.256 9.331 ( -0.080 0.080 2.467) 2.469 9.381 ( 1.982 -1.982 5.929) 6.558 9.721 ( -1.644 1.644 -3.684) 4.356 9.781 ( 1.669 -1.669 -3.633) 4.332 9.821 ( 0.262 -0.262 2.717) 2.743 9.958 ( -1.094 1.094 -1.848) 2.410 9.982 ( 9.328 -9.328 -18.287) 22.548 9.997 ( 0.620 -0.620 -1.521) 1.755 11.053 ( 1.854 -1.854 2.990) 3.977 11.961 ( -19.174 19.174 12.985) 30.064 12.234 ( -12.016 12.016 24.049) 29.447 13.000 ( 2.055 -2.055 -5.209) 5.965 13.021 ( 1.455 -1.455 -5.625) 5.990 13.049 ( 5.285 -5.285 -10.705) 13.056 13.212 ( 8.038 -8.038 -2.840) 11.716 13.268 ( 14.982 -14.982 -7.864) 22.600 14.117 ( 1.525 -1.525 -0.556) 2.227 14.166 ( 1.764 -1.764 8.342) 8.707 14.846 ( -2.375 2.375 0.385) 3.380 16.767 ( -2.066 2.066 -11.672) 12.032 18.412 ( -0.351 0.351 0.303) 0.582 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 4.512 -4.512 4.344) 7.720 2.766 ( 10.188 -10.188 14.867) 20.703 3.655 ( 1.682 -1.682 3.516) 4.245 4.116 ( -0.025 0.025 -8.928) 8.928 4.121 ( -4.515 4.515 -6.458) 9.082 4.294 ( 1.922 -1.922 1.486) 3.097 4.520 ( 2.039 -2.039 10.809) 11.187 4.554 ( 6.325 -6.325 7.534) 11.695 5.931 ( 6.233 -6.233 0.568) 8.833 6.410 ( -0.900 0.900 -0.758) 1.481 6.421 ( 1.133 -1.133 -14.955) 15.041 6.506 ( -4.348 4.348 -4.127) 7.405 7.179 ( 8.211 -8.211 1.839) 11.756 7.208 ( -3.628 3.628 8.903) 10.275 7.448 ( -2.002 2.002 -2.439) 3.738 7.537 ( 3.374 -3.374 4.132) 6.313 7.972 ( -4.211 4.211 1.489) 6.139 8.465 ( 1.359 -1.359 -4.418) 4.818 8.543 ( 4.110 -4.110 -2.754) 6.432 8.566 ( -3.259 3.259 1.428) 4.825 8.604 ( -1.418 1.418 7.625) 7.884 8.707 ( -1.421 1.421 -0.472) 2.065 9.304 ( -0.063 0.063 1.528) 1.531 9.327 ( 1.615 -1.615 1.491) 2.727 9.400 ( 2.637 -2.637 4.607) 5.927 9.446 ( 1.671 -1.671 -8.532) 8.853 9.675 ( -5.590 5.590 -2.230) 8.214 9.761 ( -2.694 2.694 -1.965) 4.287 9.770 ( -3.838 3.838 -1.554) 5.646 9.809 ( 0.528 -0.528 -1.571) 1.740 9.974 ( 0.126 -0.126 -1.429) 1.440 9.978 ( -1.047 1.047 0.104) 1.484 11.054 ( 1.709 -1.709 4.197) 4.844 12.417 ( 17.451 -17.451 -16.552) 29.716 12.528 ( -1.523 1.523 3.900) 4.456 12.723 ( -0.571 0.571 -0.719) 1.082 12.839 ( -11.751 11.751 15.189) 22.513 13.030 ( 1.234 -1.234 -0.309) 1.772 13.040 ( -1.996 1.996 2.477) 3.756 13.184 ( -0.439 0.439 -1.087) 1.252 14.086 ( 0.458 -0.458 -1.414) 1.555 14.204 ( 3.506 -3.506 8.656) 9.975 14.872 ( -0.252 0.252 -1.044) 1.103 16.733 ( -5.073 5.073 -7.978) 10.730 18.417 ( 0.030 -0.030 -0.126) 0.133 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 14.040 -14.040 -3.492) 20.160 2.524 ( 19.763 -19.763 5.340) 28.455 3.648 ( 2.451 -2.451 3.649) 5.032 3.912 ( 11.096 -11.096 -17.109) 23.215 4.006 ( 0.704 -0.704 -8.931) 8.986 4.290 ( 3.703 -3.703 4.670) 7.016 4.464 ( 5.556 -5.556 3.511) 8.606 4.574 ( 2.824 -2.824 7.449) 8.452 5.512 ( 18.772 -18.772 -10.307) 28.478 6.146 ( 4.975 -4.975 -15.003) 16.571 6.310 ( 5.278 -5.278 -7.752) 10.762 6.472 ( 2.024 -2.024 0.913) 3.005 6.998 ( 8.254 -8.254 -5.252) 12.800 7.279 ( 12.307 -12.307 5.219) 18.170 7.556 ( -8.788 8.788 1.509) 12.520 7.562 ( -8.784 8.784 2.474) 12.667 8.192 ( -5.977 5.977 6.202) 10.484 8.356 ( 1.820 -1.820 -2.599) 3.657 8.431 ( 2.648 -2.648 1.183) 3.927 8.659 ( -2.851 2.851 -2.723) 4.865 8.789 ( -5.264 5.264 4.308) 8.601 8.795 ( -3.095 3.095 4.007) 5.935 9.255 ( 1.945 -1.945 -5.306) 5.977 9.296 ( 1.990 -1.990 0.020) 2.815 9.323 ( 1.003 -1.003 3.090) 3.400 9.350 ( 4.951 -4.951 2.091) 7.308 9.703 ( -0.726 0.726 -7.444) 7.515 9.776 ( 0.648 -0.648 -1.633) 1.873 9.817 ( -3.824 3.824 3.093) 6.230 9.968 ( -1.345 1.345 -1.282) 2.293 10.007 ( -1.114 1.114 0.650) 1.705 10.135 ( -17.031 17.031 7.155) 25.125 11.074 ( 1.289 -1.289 5.463) 5.759 11.800 ( 15.847 -15.847 -16.760) 27.985 12.045 ( 19.376 -19.376 -6.608) 28.187 13.039 ( -1.916 1.916 0.587) 2.773 13.047 ( -1.960 1.960 0.481) 2.814 13.119 ( 0.453 -0.453 -2.578) 2.656 13.258 ( -19.047 19.047 11.069) 29.122 13.404 ( -10.836 10.836 12.896) 20.029 14.053 ( 0.453 -0.453 -2.654) 2.731 14.217 ( 3.198 -3.198 7.880) 9.086 14.835 ( 1.978 -1.978 -1.878) 3.369 16.814 ( -7.449 7.449 -3.927) 11.243 18.408 ( 0.477 -0.477 -0.379) 0.774 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 21.281 -21.281 -5.694) 30.630 2.007 ( 25.677 -25.677 -0.738) 36.321 3.228 ( 29.056 -29.056 -16.854) 44.414 3.627 ( 2.705 -2.705 3.159) 4.961 3.863 ( 3.331 -3.331 -7.300) 8.688 4.113 ( 12.720 -12.720 1.718) 18.070 4.433 ( 0.378 -0.378 -0.063) 0.538 4.553 ( 3.811 -3.811 2.482) 5.934 4.997 ( 15.271 -15.271 -6.017) 22.419 5.919 ( 2.862 -2.862 -6.907) 8.006 6.090 ( 6.603 -6.603 -3.024) 9.815 6.453 ( 1.942 -1.942 2.873) 3.975 6.708 ( 8.268 -8.268 -7.708) 14.004 6.946 ( 15.289 -15.289 -0.255) 21.624 7.804 ( -8.849 8.849 0.993) 12.554 7.823 ( -9.110 9.110 2.730) 13.169 8.317 ( 0.029 -0.029 3.314) 3.315 8.329 ( -1.096 1.096 -0.646) 1.680 8.397 ( 0.520 -0.520 -0.594) 0.945 8.687 ( -2.150 2.150 -1.559) 3.417 8.860 ( -0.034 0.034 0.470) 0.472 8.913 ( -2.072 2.072 1.790) 3.434 9.225 ( 5.048 -5.048 -0.643) 7.168 9.226 ( 4.541 -4.541 -0.902) 6.485 9.236 ( -0.140 0.140 -0.260) 0.327 9.330 ( 2.941 -2.941 6.783) 7.956 9.585 ( 0.853 -0.853 -9.818) 9.892 9.728 ( 2.804 -2.804 -0.363) 3.982 9.964 ( -4.460 4.460 3.254) 7.097 10.011 ( -3.043 3.043 -0.774) 4.372 10.047 ( -1.487 1.487 0.681) 2.211 10.639 ( -17.717 17.717 7.484) 26.150 11.127 ( 0.418 -0.418 6.459) 6.486 11.351 ( 6.503 -6.503 -12.480) 15.503 11.607 ( 12.846 -12.846 -1.896) 18.266 12.995 ( 2.774 -2.774 -2.909) 4.884 13.119 ( -3.384 3.384 0.732) 4.842 13.155 ( -2.572 2.572 2.224) 4.264 13.704 ( -5.998 5.998 3.023) 9.004 13.766 ( -13.250 13.250 9.097) 20.830 14.005 ( -0.952 0.952 -5.243) 5.413 14.265 ( -0.472 0.472 6.282) 6.317 14.740 ( 4.234 -4.234 -1.497) 6.172 16.970 ( -7.853 7.853 -1.195) 11.169 18.387 ( 0.867 -0.867 -0.367) 1.279 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 26.132 -26.132 0.000) 36.956 1.350 ( 28.380 -28.380 0.000) 40.136 2.254 ( 42.618 -42.618 0.000) 60.271 3.591 ( 2.125 -2.125 0.000) 3.005 3.706 ( 5.275 -5.275 0.000) 7.460 3.826 ( 11.171 -11.171 0.000) 15.799 4.414 ( 0.874 -0.874 0.000) 1.236 4.476 ( 3.432 -3.432 0.000) 4.853 4.663 ( 10.611 -10.611 0.000) 15.006 5.836 ( 1.336 -1.336 0.000) 1.889 5.938 ( 5.224 -5.224 0.000) 7.388 6.435 ( 1.782 -1.782 0.000) 2.521 6.490 ( 5.078 -5.078 0.000) 7.182 6.629 ( 10.740 -10.740 0.000) 15.188 7.976 ( -5.492 5.492 0.000) 7.766 8.010 ( -5.078 5.078 0.000) 7.182 8.272 ( 3.166 -3.166 0.000) 4.478 8.383 ( -3.386 3.386 0.000) 4.788 8.434 ( -2.208 2.208 0.000) 3.123 8.732 ( -2.394 2.394 0.000) 3.385 8.836 ( 1.290 -1.290 0.000) 1.824 8.934 ( 0.901 -0.901 0.000) 1.275 9.078 ( 5.585 -5.585 0.000) 7.898 9.113 ( 5.400 -5.400 0.000) 7.636 9.117 ( 8.559 -8.559 0.000) 12.104 9.369 ( -1.285 1.285 0.000) 1.818 9.517 ( -0.542 0.542 0.000) 0.766 9.639 ( 4.091 -4.091 0.000) 5.785 10.069 ( -2.384 2.384 0.000) 3.372 10.070 ( -2.326 2.326 0.000) 3.289 10.084 ( -1.207 1.207 0.000) 1.707 11.090 ( -13.943 13.943 0.000) 19.718 11.114 ( 1.335 -1.335 0.000) 1.889 11.286 ( -5.013 5.013 0.000) 7.090 11.394 ( 5.287 -5.287 0.000) 7.476 12.904 ( 3.059 -3.059 0.000) 4.326 13.210 ( -3.701 3.701 0.000) 5.234 13.237 ( -2.825 2.825 0.000) 3.995 13.790 ( -1.390 1.390 0.000) 1.965 13.898 ( 2.859 -2.859 0.000) 4.044 14.166 ( -11.733 11.733 0.000) 16.594 14.356 ( -3.094 3.094 0.000) 4.376 14.615 ( 5.327 -5.327 0.000) 7.533 17.132 ( -6.226 6.226 0.000) 8.805 18.362 ( 0.993 -0.993 0.000) 1.405 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -0.000 0.000 34.997) 34.997 1.826 ( -0.000 0.000 34.997) 34.997 3.028 ( -0.000 0.000 49.776) 49.776 3.738 ( -0.000 0.000 5.291) 5.291 3.882 ( -0.000 0.000 9.498) 9.498 3.882 ( -0.000 0.000 9.498) 9.498 4.442 ( -0.000 0.000 4.049) 4.049 4.442 ( -0.000 0.000 4.049) 4.049 5.099 ( -0.000 0.000 29.361) 29.361 5.760 ( 0.000 -0.000 -1.641) 1.641 6.167 ( -0.000 0.000 14.297) 14.297 6.568 ( -0.000 0.000 6.895) 6.895 6.568 ( -0.000 0.000 6.895) 6.895 6.714 ( -0.000 0.000 11.271) 11.271 7.872 ( 0.000 -0.000 -8.583) 8.583 7.872 ( 0.000 -0.000 -8.583) 8.583 8.256 ( 0.000 -0.000 -2.575) 2.575 8.364 ( 0.000 -0.000 -4.214) 4.214 8.364 ( 0.000 -0.000 -4.214) 4.214 8.775 ( 0.000 -0.000 -1.642) 1.642 8.775 ( 0.000 -0.000 -1.642) 1.642 8.876 ( 0.000 -0.000 -0.036) 0.036 9.173 ( -0.000 0.000 5.192) 5.192 9.173 ( -0.000 0.000 5.192) 5.192 9.504 ( -0.000 0.000 0.165) 0.165 9.520 ( -0.000 0.000 0.532) 0.532 9.520 ( -0.000 0.000 0.532) 0.532 9.568 ( -0.000 0.000 25.022) 25.022 10.002 ( 0.000 -0.000 -5.981) 5.981 10.002 ( 0.000 -0.000 -5.981) 5.981 10.054 ( 0.000 -0.000 -2.577) 2.577 10.792 ( 0.000 -0.000 -29.102) 29.102 11.171 ( 0.000 -0.000 -1.435) 1.435 11.171 ( 0.000 -0.000 -1.435) 1.435 11.514 ( -0.000 0.000 18.840) 18.840 12.894 ( -0.000 0.000 1.141) 1.141 13.142 ( 0.000 -0.000 -6.205) 6.205 13.142 ( 0.000 -0.000 -6.205) 6.205 13.743 ( 0.000 -0.000 -2.288) 2.288 14.044 ( -0.000 0.000 10.978) 10.978 14.372 ( 0.000 -0.000 -3.206) 3.206 14.372 ( 0.000 -0.000 -3.206) 3.206 14.380 ( 0.000 -0.000 -2.776) 2.776 16.856 ( 0.000 -0.000 -17.046) 17.046 18.378 ( -0.000 0.000 1.172) 1.172 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -3.770 3.770 29.598) 30.075 2.343 ( -9.018 9.018 31.186) 33.693 3.593 ( -4.340 4.340 32.426) 33.002 3.741 ( 2.969 -2.969 4.036) 5.824 4.014 ( -4.390 4.390 4.163) 7.475 4.037 ( -5.017 5.017 1.746) 7.307 4.514 ( 1.138 -1.138 10.442) 10.565 4.552 ( -2.070 2.070 9.105) 9.564 5.473 ( 0.180 -0.180 33.798) 33.799 5.794 ( -4.585 4.585 -0.898) 6.545 6.311 ( 1.202 -1.202 12.305) 12.422 6.569 ( 4.022 -4.022 4.689) 7.372 6.753 ( -7.504 7.504 8.596) 13.657 6.968 ( -8.033 8.033 11.255) 15.991 7.735 ( 3.238 -3.238 -7.787) 9.033 7.745 ( 2.653 -2.653 -7.466) 8.355 8.161 ( 2.103 -2.103 -7.930) 8.469 8.314 ( 0.023 -0.023 -3.770) 3.771 8.369 ( -3.356 3.356 -2.255) 5.254 8.717 ( 1.514 -1.514 -2.851) 3.565 8.784 ( -3.201 3.201 -3.484) 5.713 8.870 ( 0.977 -0.977 -2.669) 3.005 9.235 ( -0.937 0.937 3.127) 3.396 9.246 ( -1.862 1.862 3.851) 4.665 9.354 ( 7.223 -7.223 -0.418) 10.224 9.507 ( 1.978 -1.978 2.875) 4.011 9.612 ( -2.986 2.986 -1.705) 4.554 9.852 ( 0.761 -0.761 19.788) 19.817 9.903 ( 1.762 -1.762 -6.497) 6.959 9.926 ( -0.175 0.175 -6.322) 6.327 10.017 ( 0.287 -0.287 -2.806) 2.836 10.371 ( 5.446 -5.446 -28.846) 29.857 11.146 ( 1.784 -1.784 2.157) 3.320 11.273 ( -8.472 8.472 4.223) 12.703 11.822 ( -4.958 4.958 22.654) 23.714 12.930 ( -2.269 2.269 -0.252) 3.218 13.059 ( 0.767 -0.767 -5.881) 5.980 13.068 ( 0.097 -0.097 -5.880) 5.881 13.686 ( 2.811 -2.811 -3.330) 5.186 13.972 ( 16.466 -16.466 -4.837) 23.783 14.201 ( 0.028 -0.028 11.826) 11.826 14.281 ( 3.895 -3.895 -3.136) 6.338 14.603 ( -8.956 8.956 -0.997) 12.706 16.664 ( -1.844 1.844 -19.137) 19.314 18.394 ( -0.279 0.279 0.825) 0.914 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( -2.110 2.110 21.239) 21.448 2.893 ( -6.501 6.501 28.211) 29.671 3.720 ( 1.598 -1.598 1.951) 2.985 3.919 ( -1.505 1.505 11.516) 11.711 4.100 ( -2.079 2.079 -5.491) 6.229 4.175 ( -6.571 6.571 -0.202) 9.295 4.624 ( 2.386 -2.386 14.334) 14.726 4.707 ( -0.099 0.099 10.695) 10.696 5.860 ( -0.513 0.513 30.450) 30.459 5.969 ( -10.074 10.074 0.947) 14.278 6.396 ( -0.516 0.516 0.403) 0.834 6.520 ( 2.950 -2.950 0.980) 4.285 7.040 ( -6.398 6.398 8.752) 12.588 7.251 ( -6.899 6.899 1.152) 9.824 7.598 ( 5.859 -5.859 2.267) 8.591 7.604 ( 2.108 -2.108 0.786) 3.084 7.990 ( 2.441 -2.441 -11.480) 11.988 8.291 ( -2.094 2.094 -2.969) 4.194 8.434 ( -3.030 3.030 -0.569) 4.323 8.655 ( -0.166 0.166 -5.220) 5.225 8.753 ( 4.716 -4.716 -3.993) 7.774 8.849 ( -4.238 4.238 -0.723) 6.037 9.181 ( 4.734 -4.734 -2.888) 7.291 9.288 ( -1.068 1.068 2.219) 2.684 9.339 ( -1.941 1.941 2.982) 4.053 9.498 ( 1.818 -1.818 3.771) 4.563 9.630 ( -1.833 1.833 -3.295) 4.192 9.781 ( 2.701 -2.701 -5.914) 7.041 9.864 ( 0.161 -0.161 -4.088) 4.095 9.913 ( 5.937 -5.937 -23.548) 25.000 9.975 ( 3.236 -3.236 9.864) 10.874 9.984 ( 0.179 -0.179 -2.134) 2.149 11.143 ( 1.863 -1.863 4.297) 5.040 11.674 ( -17.188 17.188 10.657) 26.541 12.260 ( -9.110 9.110 22.563) 25.982 12.973 ( -1.772 1.772 -2.075) 3.253 12.974 ( 1.043 -1.043 -5.014) 5.226 12.995 ( 0.641 -0.641 -6.179) 6.245 13.489 ( 17.721 -17.721 -5.415) 25.639 13.493 ( 10.076 -10.076 -4.758) 15.023 14.158 ( 3.242 -3.242 -2.054) 5.024 14.337 ( 1.451 -1.451 12.999) 13.160 14.762 ( -5.145 5.145 -0.262) 7.281 16.508 ( -4.119 4.119 -18.279) 19.185 18.408 ( -0.294 0.294 0.361) 0.550 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 3.958 -3.958 10.711) 12.085 3.230 ( 6.154 -6.154 24.690) 26.179 3.723 ( 0.029 -0.029 2.266) 2.266 3.983 ( -1.003 1.003 -3.223) 3.521 4.031 ( 1.003 -1.003 -6.973) 7.115 4.289 ( -4.222 4.222 -1.594) 6.180 4.716 ( 3.178 -3.178 11.843) 12.667 4.765 ( 4.836 -4.836 7.859) 10.418 6.152 ( 2.911 -2.911 17.299) 17.782 6.242 ( -10.835 10.835 0.639) 15.336 6.271 ( 3.156 -3.156 -13.923) 14.621 6.449 ( 2.188 -2.188 -3.311) 4.532 7.186 ( -1.440 1.440 -0.560) 2.111 7.268 ( -1.253 1.253 -6.462) 6.701 7.522 ( 8.379 -8.379 6.177) 13.363 7.678 ( -0.238 0.238 9.956) 9.962 7.888 ( -3.790 3.790 -0.311) 5.369 8.371 ( -5.550 5.550 -0.622) 7.873 8.500 ( -3.084 3.084 -0.108) 4.363 8.565 ( 2.183 -2.183 -4.896) 5.788 8.656 ( -0.343 0.343 -1.058) 1.164 8.806 ( 9.679 -9.679 2.084) 13.845 9.223 ( -10.673 10.673 -3.813) 15.568 9.352 ( -1.913 1.913 3.023) 4.057 9.374 ( 0.936 -0.936 1.172) 1.768 9.517 ( 2.301 -2.301 -14.310) 14.676 9.528 ( 1.142 -1.142 6.322) 6.525 9.663 ( -2.286 2.286 -3.349) 4.655 9.699 ( 0.226 -0.226 -4.963) 4.973 9.802 ( 1.297 -1.297 -3.874) 4.286 9.960 ( 0.217 -0.217 -1.499) 1.530 9.982 ( 1.608 -1.608 2.892) 3.679 11.154 ( 1.791 -1.791 4.802) 5.429 12.262 ( -20.753 20.753 11.017) 31.349 12.680 ( 13.998 -13.998 -5.163) 20.459 12.745 ( -8.037 8.037 8.992) 14.493 12.858 ( 6.104 -6.104 -5.627) 10.304 13.002 ( -1.944 1.944 -0.724) 2.843 13.153 ( 11.591 -11.591 -2.554) 16.591 13.198 ( 3.153 -3.153 0.570) 4.495 14.088 ( 1.262 -1.262 -1.525) 2.347 14.419 ( 3.948 -3.948 11.144) 12.465 14.839 ( -1.874 1.874 -0.395) 2.679 16.453 ( -7.392 7.392 -13.348) 16.955 18.415 ( -0.109 0.109 0.002) 0.155 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 11.426 -11.426 1.849) 16.264 3.129 ( 20.688 -20.688 12.782) 31.927 3.761 ( 1.302 -1.302 5.494) 5.795 3.905 ( 1.953 -1.953 -9.543) 9.935 3.917 ( 0.818 -0.818 -7.673) 7.760 4.368 ( -1.882 1.882 3.625) 4.497 4.663 ( 8.244 -8.244 1.382) 11.740 4.740 ( 3.979 -3.979 6.191) 8.366 5.922 ( 19.080 -19.080 1.328) 27.016 6.085 ( 4.180 -4.180 -11.045) 12.527 6.330 ( 3.513 -3.513 -4.975) 7.031 6.431 ( -4.951 4.951 -0.553) 7.023 7.241 ( 10.420 -10.420 2.979) 15.034 7.285 ( -10.086 10.086 -0.673) 14.279 7.374 ( -4.715 4.715 -3.256) 7.421 7.663 ( 9.896 -9.896 4.416) 14.675 8.137 ( -7.660 7.660 8.954) 14.054 8.380 ( 2.188 -2.188 -1.911) 3.637 8.512 ( 4.582 -4.582 0.017) 6.480 8.566 ( -2.870 2.870 -0.868) 4.150 8.672 ( -4.264 4.264 -3.372) 6.909 8.730 ( -5.213 5.213 1.366) 7.497 9.246 ( 2.190 -2.190 -3.294) 4.521 9.346 ( 1.998 -1.998 0.338) 2.846 9.384 ( -0.356 0.356 5.265) 5.289 9.528 ( 5.847 -5.847 4.936) 9.630 9.573 ( -2.706 2.706 -8.465) 9.290 9.728 ( -8.651 8.651 2.311) 12.451 9.742 ( -0.983 0.983 -3.357) 3.634 9.779 ( -12.259 12.259 -0.763) 17.354 9.939 ( 0.097 -0.097 -1.061) 1.070 9.988 ( -0.520 0.520 0.394) 0.834 11.170 ( 1.268 -1.268 4.125) 4.498 12.094 ( 21.523 -21.523 -8.432) 31.585 12.450 ( 19.204 -19.204 -3.265) 27.354 12.880 ( -21.149 21.149 5.873) 30.481 13.006 ( -2.837 2.837 2.433) 4.692 13.024 ( 0.307 -0.307 -0.237) 0.495 13.063 ( -2.619 2.619 -2.003) 4.211 13.294 ( -7.976 7.976 6.501) 13.020 14.048 ( 0.949 -0.949 -1.266) 1.845 14.409 ( 5.383 -5.383 6.181) 9.806 14.849 ( 0.379 -0.379 -0.463) 0.709 16.545 ( -9.767 9.767 -5.820) 14.989 18.413 ( 0.211 -0.211 -0.130) 0.326 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 17.541 -17.541 0.000) 24.806 2.635 ( 25.896 -25.896 0.000) 36.623 3.651 ( 14.781 -14.781 0.000) 20.904 3.736 ( 4.068 -4.068 0.000) 5.752 3.855 ( 0.167 -0.167 0.000) 0.236 4.427 ( 11.474 -11.474 0.000) 16.227 4.436 ( -0.570 0.570 0.000) 0.805 4.673 ( 4.557 -4.557 0.000) 6.444 5.404 ( 22.183 -22.183 0.000) 31.371 5.936 ( 2.778 -2.778 0.000) 3.929 6.198 ( 4.824 -4.824 0.000) 6.822 6.488 ( -0.584 0.584 0.000) 0.825 6.929 ( 13.362 -13.362 0.000) 18.896 7.344 ( 17.254 -17.254 0.000) 24.401 7.563 ( -11.847 11.847 0.000) 16.753 7.594 ( -11.108 11.108 0.000) 15.708 8.321 ( -3.403 3.403 0.000) 4.812 8.325 ( 1.158 -1.158 0.000) 1.638 8.414 ( 2.709 -2.709 0.000) 3.832 8.619 ( -2.502 2.502 0.000) 3.539 8.817 ( -6.735 6.735 0.000) 9.525 8.843 ( -2.636 2.636 0.000) 3.728 9.214 ( -0.576 0.576 0.000) 0.814 9.293 ( 2.590 -2.590 0.000) 3.663 9.387 ( 7.388 -7.388 0.000) 10.449 9.467 ( -1.136 1.136 0.000) 1.606 9.489 ( 1.879 -1.879 0.000) 2.658 9.753 ( -0.365 0.365 0.000) 0.516 9.873 ( -5.369 5.369 0.000) 7.592 9.942 ( -1.426 1.426 0.000) 2.016 10.015 ( -1.452 1.452 0.000) 2.054 10.223 ( -19.935 19.935 0.000) 28.193 11.188 ( -0.188 0.188 0.000) 0.266 11.558 ( 18.113 -18.113 0.000) 25.616 11.968 ( 18.703 -18.703 0.000) 26.450 13.030 ( 1.317 -1.317 0.000) 1.863 13.052 ( -2.386 2.386 0.000) 3.375 13.103 ( -2.682 2.682 0.000) 3.792 13.405 ( -19.791 19.791 0.000) 27.989 13.554 ( -8.964 8.964 0.000) 12.677 14.009 ( 1.639 -1.639 0.000) 2.317 14.335 ( 3.406 -3.406 0.000) 4.817 14.813 ( 2.463 -2.463 0.000) 3.484 16.748 ( -9.724 9.724 0.000) 13.752 18.403 ( 0.589 -0.589 0.000) 0.833 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -0.000 0.000 28.690) 28.690 2.576 ( -0.000 0.000 28.690) 28.690 3.838 ( -0.000 0.000 3.112) 3.112 3.927 ( -0.000 0.000 26.965) 26.965 3.931 ( 0.000 -0.000 -6.140) 6.140 3.931 ( 0.000 -0.000 -6.140) 6.140 4.702 ( -0.000 0.000 17.807) 17.807 4.702 ( -0.000 0.000 17.807) 17.807 5.722 ( 0.000 -0.000 -1.458) 1.458 5.905 ( -0.000 0.000 37.286) 37.286 6.540 ( -0.000 0.000 16.380) 16.380 6.675 ( 0.000 -0.000 -0.491) 0.491 6.675 ( 0.000 -0.000 -0.491) 0.491 6.966 ( -0.000 0.000 9.360) 9.360 7.717 ( 0.000 -0.000 -1.787) 1.787 7.717 ( 0.000 -0.000 -1.787) 1.787 8.084 ( 0.000 -0.000 -12.246) 12.246 8.267 ( 0.000 -0.000 -4.188) 4.188 8.267 ( 0.000 -0.000 -4.188) 4.188 8.673 ( 0.000 -0.000 -7.405) 7.405 8.673 ( 0.000 -0.000 -7.405) 7.405 8.875 ( 0.000 -0.000 -0.028) 0.028 9.255 ( -0.000 0.000 2.189) 2.189 9.255 ( -0.000 0.000 2.189) 2.189 9.457 ( 0.000 -0.000 -3.424) 3.424 9.547 ( -0.000 0.000 1.277) 1.277 9.547 ( -0.000 0.000 1.277) 1.277 9.848 ( 0.000 -0.000 -5.862) 5.862 9.848 ( 0.000 -0.000 -5.862) 5.862 9.982 ( 0.000 -0.000 -3.903) 3.903 10.084 ( 0.000 -0.000 -28.391) 28.391 10.136 ( -0.000 0.000 21.420) 21.420 11.201 ( -0.000 0.000 3.393) 3.393 11.201 ( -0.000 0.000 3.393) 3.393 12.033 ( -0.000 0.000 22.786) 22.786 12.899 ( 0.000 -0.000 -0.465) 0.465 12.999 ( 0.000 -0.000 -5.491) 5.491 12.999 ( 0.000 -0.000 -5.491) 5.491 13.690 ( 0.000 -0.000 -2.025) 2.025 14.289 ( 0.000 -0.000 -3.507) 3.507 14.289 ( 0.000 -0.000 -3.507) 3.507 14.312 ( 0.000 -0.000 -2.713) 2.713 14.362 ( -0.000 0.000 15.425) 15.425 16.400 ( 0.000 -0.000 -20.953) 20.953 18.400 ( -0.000 0.000 0.647) 0.647 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 0.204 -0.204 23.316) 23.317 3.000 ( -8.256 8.256 24.504) 27.144 3.753 ( 2.560 -2.560 -5.215) 6.348 3.916 ( -7.339 7.339 -10.264) 14.597 3.964 ( -4.404 4.404 -3.716) 7.253 4.142 ( 3.474 -3.474 14.726) 15.524 4.881 ( 3.240 -3.240 17.182) 17.782 4.903 ( 1.660 -1.660 17.606) 17.762 5.784 ( -6.245 6.245 0.246) 8.835 6.294 ( 4.261 -4.261 31.223) 31.799 6.450 ( 5.734 -5.734 -1.258) 8.207 6.583 ( 3.049 -3.049 -4.946) 6.562 6.946 ( -10.394 10.394 8.770) 17.117 7.119 ( -4.078 4.078 1.939) 6.085 7.674 ( 3.764 -3.764 0.022) 5.323 7.738 ( 0.693 -0.693 8.162) 8.221 7.909 ( 0.995 -0.995 -9.979) 10.077 8.214 ( -0.327 0.327 -5.352) 5.372 8.307 ( -6.145 6.145 -2.698) 9.100 8.570 ( 0.180 -0.180 -8.523) 8.527 8.630 ( -5.278 5.278 -8.755) 11.505 8.829 ( 3.585 -3.585 -0.708) 5.119 9.288 ( -0.809 0.809 1.617) 1.981 9.312 ( -2.558 2.558 1.963) 4.115 9.334 ( 6.356 -6.356 -1.294) 9.081 9.551 ( 0.586 -0.586 1.080) 1.362 9.569 ( -0.646 0.646 -1.795) 2.014 9.731 ( 2.740 -2.740 -21.794) 22.136 9.773 ( 1.447 -1.447 -4.688) 5.116 9.799 ( -0.603 0.603 -3.736) 3.832 9.957 ( -0.227 0.227 -2.163) 2.187 10.256 ( 7.106 -7.106 12.709) 16.202 11.229 ( 1.157 -1.157 3.914) 4.243 11.412 ( -12.967 12.967 6.224) 19.366 12.336 ( -4.774 4.774 18.062) 19.282 12.912 ( -1.548 1.548 -0.951) 2.388 12.937 ( 0.439 -0.439 -4.074) 4.121 12.944 ( -0.003 0.003 -4.086) 4.086 13.622 ( 4.360 -4.360 -2.025) 6.490 13.871 ( 18.378 -18.378 -3.201) 26.187 14.210 ( 3.107 -3.107 -2.554) 5.083 14.495 ( -2.245 2.245 7.046) 7.728 14.607 ( -7.257 7.257 6.260) 12.021 16.192 ( -2.984 2.984 -19.353) 19.808 18.407 ( -0.125 0.125 0.338) 0.382 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.057 ( 4.545 -4.545 12.000) 13.613 3.463 ( -8.055 8.055 18.561) 21.778 3.679 ( -2.206 2.206 -4.559) 5.525 3.992 ( -0.559 0.559 -2.109) 2.252 4.011 ( -6.824 6.824 -10.337) 14.142 4.110 ( 4.886 -4.886 4.152) 8.062 4.938 ( 4.880 -4.880 9.201) 11.501 4.996 ( 5.163 -5.163 10.244) 12.580 6.004 ( -10.387 10.387 1.767) 14.795 6.178 ( 4.846 -4.846 -8.571) 10.974 6.460 ( 2.284 -2.284 -4.578) 5.603 6.558 ( 6.766 -6.766 21.574) 23.601 7.143 ( 0.369 -0.369 -4.589) 4.619 7.161 ( -1.483 1.483 -3.014) 3.672 7.650 ( -8.173 8.173 0.332) 11.563 7.799 ( 6.708 -6.708 8.469) 12.717 7.856 ( 1.233 -1.233 2.345) 2.922 8.210 ( -6.155 6.155 -3.603) 9.421 8.417 ( -3.717 3.717 -0.537) 5.283 8.495 ( -1.039 1.039 -5.161) 5.366 8.718 ( 4.626 -4.626 -0.372) 6.553 8.798 ( -15.269 15.269 -2.408) 21.728 9.105 ( 10.859 -10.859 -3.403) 15.730 9.348 ( -1.973 1.973 2.284) 3.606 9.385 ( -1.321 1.321 0.930) 2.087 9.433 ( 3.029 -3.029 -10.697) 11.523 9.570 ( -1.179 1.179 2.175) 2.740 9.600 ( -1.254 1.254 -0.789) 1.942 9.671 ( 2.604 -2.604 -4.218) 5.600 9.774 ( 0.063 -0.063 -2.617) 2.619 9.948 ( -0.195 0.195 -0.817) 0.863 10.156 ( 8.422 -8.422 4.284) 12.657 11.238 ( 1.458 -1.458 2.734) 3.424 11.881 ( -19.558 19.558 5.382) 28.178 12.650 ( -7.889 7.889 8.325) 13.920 12.874 ( 4.384 -4.384 -2.170) 6.568 12.883 ( 1.218 -1.218 -2.270) 2.849 12.945 ( -2.001 2.001 -0.715) 2.919 13.415 ( 15.910 -15.910 -1.326) 22.540 13.418 ( 11.098 -11.098 -1.600) 15.776 14.116 ( 2.583 -2.583 -1.131) 3.824 14.594 ( 0.600 -0.600 5.602) 5.666 14.788 ( -2.959 2.959 3.299) 5.329 16.121 ( -7.163 7.163 -11.579) 15.385 18.413 ( -0.120 0.120 0.075) 0.185 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 8.540 -8.540 0.000) 12.077 3.703 ( 18.127 -18.127 0.000) 25.636 3.743 ( -4.089 4.089 0.000) 5.783 3.779 ( -6.179 6.179 0.000) 8.738 3.941 ( 3.411 -3.411 0.000) 4.824 4.258 ( -8.162 8.162 0.000) 11.542 4.881 ( 4.449 -4.449 0.000) 6.292 4.886 ( 8.637 -8.637 0.000) 12.214 6.045 ( 1.750 -1.750 0.000) 2.474 6.257 ( -9.427 9.427 0.000) 13.332 6.374 ( 2.774 -2.774 0.000) 3.923 6.419 ( 16.607 -16.607 0.000) 23.486 7.088 ( -4.088 4.088 0.000) 5.781 7.198 ( -4.108 4.108 0.000) 5.809 7.591 ( 12.949 -12.949 0.000) 18.312 7.834 ( 2.674 -2.674 0.000) 3.781 7.959 ( -12.414 12.414 0.000) 17.556 8.361 ( -4.601 4.601 0.000) 6.507 8.501 ( -4.375 4.375 0.000) 6.187 8.504 ( -2.149 2.149 0.000) 3.039 8.646 ( -0.159 0.159 0.000) 0.225 8.770 ( 13.449 -13.449 0.000) 19.020 9.215 ( -18.000 18.000 0.000) 25.456 9.296 ( 3.225 -3.225 0.000) 4.561 9.388 ( 1.160 -1.160 0.000) 1.640 9.430 ( -2.914 2.914 0.000) 4.121 9.577 ( 1.082 -1.082 0.000) 1.530 9.649 ( -3.194 3.194 0.000) 4.517 9.657 ( -3.295 3.295 0.000) 4.660 9.707 ( 4.330 -4.330 0.000) 6.124 9.941 ( 0.349 -0.349 0.000) 0.493 10.023 ( 3.896 -3.896 0.000) 5.510 11.223 ( 1.294 -1.294 0.000) 1.830 12.405 ( -21.678 21.678 0.000) 30.658 12.549 ( 19.141 -19.141 0.000) 27.069 12.785 ( 8.224 -8.224 0.000) 11.631 12.906 ( -7.530 7.530 0.000) 10.649 12.990 ( -2.182 2.182 0.000) 3.086 13.125 ( 10.068 -10.068 0.000) 14.238 13.223 ( 0.304 -0.304 0.000) 0.430 14.066 ( 1.292 -1.292 0.000) 1.828 14.572 ( 4.427 -4.427 0.000) 6.260 14.841 ( -0.855 0.855 0.000) 1.209 16.264 ( -10.153 10.153 0.000) 14.358 18.415 ( -0.009 0.009 0.000) 0.013 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( -0.000 0.000 20.944) 20.944 3.166 ( -0.000 0.000 20.944) 20.944 3.667 ( 0.000 -0.000 -14.540) 14.540 3.667 ( 0.000 -0.000 -14.540) 14.540 3.885 ( -0.000 0.000 0.960) 0.960 4.331 ( -0.000 0.000 8.255) 8.255 5.122 ( -0.000 0.000 13.337) 13.337 5.122 ( -0.000 0.000 13.337) 13.337 5.697 ( 0.000 -0.000 -0.580) 0.580 6.526 ( 0.000 -0.000 -8.123) 8.123 6.526 ( 0.000 -0.000 -8.123) 8.123 6.709 ( -0.000 0.000 26.691) 26.691 6.859 ( -0.000 0.000 8.599) 8.599 7.123 ( -0.000 0.000 3.570) 3.570 7.713 ( 0.000 -0.000 -16.577) 16.577 7.844 ( -0.000 0.000 10.324) 10.324 7.844 ( -0.000 0.000 10.324) 10.324 8.139 ( 0.000 -0.000 -7.558) 7.558 8.139 ( 0.000 -0.000 -7.558) 7.558 8.481 ( 0.000 -0.000 -6.163) 6.163 8.481 ( 0.000 -0.000 -6.163) 6.163 8.875 ( 0.000 -0.000 -0.010) 0.010 9.291 ( -0.000 0.000 0.879) 0.879 9.291 ( -0.000 0.000 0.879) 0.879 9.385 ( 0.000 -0.000 -1.938) 1.938 9.541 ( 0.000 -0.000 -13.644) 13.644 9.562 ( -0.000 0.000 0.039) 0.039 9.562 ( -0.000 0.000 0.039) 0.039 9.762 ( 0.000 -0.000 -1.529) 1.529 9.762 ( 0.000 -0.000 -1.529) 1.529 9.929 ( 0.000 -0.000 -1.469) 1.469 10.498 ( -0.000 0.000 8.289) 8.289 11.281 ( -0.000 0.000 2.345) 2.345 11.281 ( -0.000 0.000 2.345) 2.345 12.451 ( -0.000 0.000 10.310) 10.310 12.885 ( 0.000 -0.000 -0.530) 0.530 12.904 ( 0.000 -0.000 -2.250) 2.250 12.904 ( 0.000 -0.000 -2.250) 2.250 13.655 ( 0.000 -0.000 -0.804) 0.804 14.225 ( 0.000 -0.000 -1.579) 1.579 14.225 ( 0.000 -0.000 -1.579) 1.579 14.265 ( 0.000 -0.000 -1.109) 1.109 14.706 ( -0.000 0.000 11.110) 11.110 15.954 ( 0.000 -0.000 -13.649) 13.649 18.409 ( -0.000 0.000 0.185) 0.185 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 4.817 -4.817 0.000) 6.812 3.409 ( -6.151 6.151 0.000) 8.699 3.567 ( -2.460 2.460 0.000) 3.479 3.666 ( -10.166 10.166 0.000) 14.378 3.936 ( -2.914 2.914 0.000) 4.122 4.315 ( 5.554 -5.554 0.000) 7.855 5.127 ( 5.463 -5.463 0.000) 7.725 5.171 ( 3.028 -3.028 0.000) 4.282 5.798 ( -7.740 7.740 0.000) 10.945 6.303 ( 9.803 -9.803 0.000) 13.863 6.461 ( 0.932 -0.932 0.000) 1.318 6.853 ( 3.358 -3.358 0.000) 4.750 7.066 ( -6.901 6.901 0.000) 9.760 7.139 ( 0.231 -0.231 0.000) 0.327 7.503 ( 1.912 -1.912 0.000) 2.705 7.917 ( 1.441 -1.441 0.000) 2.037 8.006 ( -5.796 5.796 0.000) 8.197 8.016 ( 4.466 -4.466 0.000) 6.316 8.256 ( -11.009 11.009 0.000) 15.568 8.445 ( -0.291 0.291 0.000) 0.411 8.491 ( -5.509 5.509 0.000) 7.790 8.822 ( 3.947 -3.947 0.000) 5.583 9.292 ( 4.030 -4.030 0.000) 5.699 9.326 ( 0.875 -0.875 0.000) 1.238 9.337 ( -2.775 2.775 0.000) 3.924 9.424 ( 2.077 -2.077 0.000) 2.938 9.562 ( -0.181 0.181 0.000) 0.256 9.573 ( -0.737 0.737 0.000) 1.042 9.718 ( 2.711 -2.711 0.000) 3.834 9.757 ( -0.245 0.245 0.000) 0.347 9.931 ( -0.668 0.668 0.000) 0.945 10.409 ( 9.444 -9.444 0.000) 13.355 11.283 ( 0.951 -0.951 0.000) 1.345 11.497 ( -14.848 14.848 0.000) 20.998 12.561 ( -4.101 4.101 0.000) 5.800 12.886 ( 0.393 -0.393 0.000) 0.556 12.895 ( -0.129 0.129 0.000) 0.183 12.899 ( -1.400 1.400 0.000) 1.979 13.597 ( 4.855 -4.855 0.000) 6.867 13.832 ( 18.663 -18.663 0.000) 26.393 14.178 ( 2.841 -2.841 0.000) 4.018 14.519 ( -8.399 8.399 0.000) 11.878 14.788 ( -0.865 0.865 0.000) 1.224 15.911 ( -3.770 3.770 0.000) 5.332 18.411 ( -0.067 0.067 0.000) 0.095 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -0.000 12.860 29.751) 32.411 2.076 ( -0.000 19.521 31.229) 36.829 3.247 ( -0.000 16.697 37.186) 40.763 3.688 ( -0.000 -0.453 5.091) 5.111 3.874 ( -0.000 -0.858 7.980) 8.026 4.102 ( -0.000 13.858 9.849) 17.001 4.436 ( -0.000 -0.108 1.505) 1.509 4.529 ( -0.000 6.834 3.816) 7.827 5.123 ( -0.000 3.536 27.742) 27.967 5.834 ( -0.000 5.202 -0.577) 5.234 6.147 ( -0.000 -0.559 10.762) 10.777 6.513 ( -0.000 -1.975 4.403) 4.826 6.671 ( -0.000 8.187 10.132) 13.027 6.937 ( -0.000 15.337 14.039) 20.792 7.792 ( 0.000 -6.813 -9.427) 11.631 7.816 ( 0.000 -6.158 -9.993) 11.738 8.246 ( 0.000 1.940 -4.725) 5.107 8.361 ( 0.000 -0.470 -3.805) 3.834 8.389 ( -0.000 1.070 1.148) 1.569 8.699 ( 0.000 -4.153 -1.062) 4.286 8.841 ( -0.000 3.411 -0.675) 3.478 8.904 ( 0.000 -0.385 -3.200) 3.223 9.195 ( -0.000 2.185 3.017) 3.725 9.230 ( -0.000 5.005 6.134) 7.917 9.301 ( 0.000 -6.557 0.622) 6.586 9.504 ( 0.000 -1.394 -0.210) 1.410 9.513 ( -0.000 -2.227 12.976) 13.166 9.716 ( -0.000 4.685 4.731) 6.658 9.971 ( 0.000 -2.726 -6.019) 6.608 9.979 ( 0.000 -1.634 -5.039) 5.297 10.043 ( 0.000 -0.887 -2.292) 2.458 10.619 ( 0.000 -13.190 -25.093) 28.349 11.190 ( 0.000 0.574 -2.060) 2.138 11.229 ( -0.000 7.848 6.982) 10.504 11.641 ( -0.000 9.573 17.695) 20.118 12.952 ( -0.000 4.103 0.710) 4.164 13.112 ( 0.000 -2.261 -4.659) 5.178 13.135 ( 0.000 -0.666 -5.748) 5.786 13.710 ( 0.000 -3.449 -4.531) 5.695 13.913 ( 0.000 -21.802 -9.257) 23.685 14.025 ( -0.000 -2.059 7.814) 8.081 14.315 ( 0.000 -1.997 -0.410) 2.039 14.682 ( -0.000 9.144 0.647) 9.167 16.869 ( 0.000 -0.864 -15.484) 15.508 18.387 ( -0.000 0.648 0.969) 1.165 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -0.357 10.059 22.472) 24.624 2.655 ( 1.057 17.685 27.629) 32.821 3.716 ( 3.832 1.284 4.626) 6.143 3.768 ( -6.394 8.234 15.055) 18.312 3.989 ( -9.318 -3.206 6.633) 11.878 4.287 ( 5.686 9.528 -0.724) 11.119 4.476 ( -3.225 1.877 3.723) 5.271 4.674 ( 3.734 5.239 9.641) 11.591 5.551 ( -1.128 9.367 29.827) 31.284 5.954 ( -8.266 7.432 1.172) 11.177 6.274 ( -5.648 -0.413 6.208) 8.403 6.510 ( 1.781 -2.191 2.018) 3.470 6.960 ( -3.727 10.701 12.321) 16.740 7.285 ( 0.478 15.862 9.123) 18.305 7.572 ( 0.787 -10.906 -8.853) 14.069 7.604 ( 1.690 -7.906 -5.304) 9.669 8.183 ( 6.121 3.320 -8.029) 10.627 8.316 ( -1.690 0.356 -2.610) 3.130 8.441 ( -1.227 2.260 1.380) 2.918 8.648 ( -2.362 -3.486 -1.788) 4.575 8.799 ( 1.856 -5.085 -6.611) 8.544 8.855 ( 0.305 -1.198 -0.201) 1.252 9.204 ( 0.583 -1.451 -1.947) 2.497 9.262 ( 0.068 1.992 0.334) 2.021 9.365 ( 1.442 6.936 5.294) 8.844 9.448 ( 3.711 -2.984 3.892) 6.150 9.624 ( -5.845 -1.622 0.033) 6.067 9.801 ( -1.077 -3.267 6.270) 7.152 9.842 ( 2.497 -3.557 -5.460) 6.978 9.927 ( -1.326 0.275 -3.578) 3.826 10.004 ( 0.180 -0.740 -2.061) 2.197 10.140 ( 3.641 -13.556 -23.772) 27.607 11.149 ( 5.334 0.900 1.957) 5.753 11.591 ( -10.992 18.956 12.784) 25.369 12.045 ( -3.997 13.844 22.903) 27.059 13.004 ( -1.212 2.775 -1.533) 3.394 13.035 ( 1.067 -1.123 -4.476) 4.736 13.058 ( -0.539 -0.502 -5.762) 5.809 13.466 ( 7.939 -24.218 -9.676) 27.261 13.538 ( 5.839 -10.154 -6.726) 13.507 14.072 ( -2.375 -4.306 3.246) 5.892 14.318 ( 6.004 3.073 6.182) 9.149 14.787 ( -1.821 5.371 0.139) 5.673 16.683 ( -3.297 -1.805 -15.882) 16.321 18.404 ( -0.225 0.497 0.527) 0.758 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 4.243 3.942 13.063) 14.290 3.045 ( 11.522 7.665 23.077) 26.908 3.713 ( 3.324 0.330 1.930) 3.858 3.959 ( -4.964 1.282 0.042) 5.127 4.152 ( -10.430 -3.807 3.782) 11.729 4.238 ( 6.929 4.224 -3.545) 8.856 4.589 ( -1.294 3.017 2.160) 3.929 4.752 ( 10.333 0.708 11.988) 15.842 5.985 ( 0.071 8.978 19.483) 21.452 6.199 ( -12.320 5.937 0.360) 13.681 6.367 ( -5.279 1.498 -3.938) 6.754 6.451 ( 0.147 -5.281 -3.809) 6.513 7.201 ( 1.717 6.961 6.505) 9.681 7.324 ( 0.232 -7.379 -7.228) 10.332 7.418 ( -0.872 -1.596 5.167) 5.478 7.616 ( 3.832 3.867 6.854) 8.753 7.982 ( 7.348 -1.573 -8.525) 11.364 8.380 ( -4.540 5.133 0.129) 6.854 8.499 ( -1.756 2.711 0.505) 3.269 8.615 ( 2.882 -6.246 -3.048) 7.523 8.650 ( -2.830 0.522 -2.686) 3.936 8.772 ( 6.073 -7.428 2.149) 9.832 9.260 ( -7.612 7.507 -2.343) 10.945 9.288 ( -2.059 0.928 -0.031) 2.258 9.426 ( 3.782 -0.136 4.021) 5.522 9.465 ( 3.100 2.383 4.892) 6.262 9.633 ( -1.259 -5.650 -9.614) 11.222 9.695 ( -1.366 -2.647 -6.895) 7.511 9.753 ( 0.162 -4.742 -7.890) 9.207 9.814 ( -0.643 -3.245 1.043) 3.469 9.933 ( -2.286 0.647 -1.349) 2.732 9.977 ( 0.079 -0.358 -1.114) 1.172 11.133 ( 4.694 0.382 3.779) 6.038 12.171 ( -14.629 23.832 14.904) 31.687 12.548 ( -6.376 13.247 19.633) 24.527 12.801 ( 8.510 -17.338 -15.503) 24.766 12.946 ( 5.069 -3.372 -5.931) 8.500 13.018 ( -0.619 1.482 -0.476) 1.675 13.120 ( 1.928 -9.638 -1.965) 10.023 13.231 ( 8.915 -7.625 -3.093) 12.132 14.075 ( -1.494 -1.461 -0.100) 2.092 14.362 ( 8.742 1.795 9.678) 13.165 14.845 ( -1.566 1.606 -0.674) 2.343 16.557 ( -8.489 -0.961 -13.482) 15.961 18.415 ( -0.181 0.180 0.094) 0.272 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -0.000 5.729 25.736) 26.366 2.757 ( -0.000 14.533 26.139) 29.908 3.788 ( -0.000 0.378 2.716) 2.742 3.918 ( -0.000 -0.302 20.245) 20.247 3.962 ( 0.000 1.488 -3.136) 3.471 4.142 ( -0.000 12.483 -5.318) 13.568 4.577 ( -0.000 -8.643 12.425) 15.135 4.785 ( -0.000 6.037 16.425) 17.499 5.827 ( -0.000 7.334 0.154) 7.335 5.896 ( -0.000 1.096 35.631) 35.648 6.343 ( 0.000 -8.014 2.850) 8.505 6.594 ( 0.000 -4.968 0.827) 5.036 6.931 ( -0.000 13.536 10.970) 17.424 7.169 ( -0.000 12.725 2.504) 12.969 7.624 ( 0.000 -7.917 -1.693) 8.096 7.654 ( 0.000 -4.904 -0.995) 5.004 8.084 ( 0.000 4.224 -8.295) 9.309 8.261 ( 0.000 -0.854 -4.844) 4.919 8.376 ( -0.000 5.922 -1.594) 6.133 8.627 ( 0.000 -3.531 -6.444) 7.348 8.776 ( -0.000 6.793 -5.548) 8.771 8.814 ( 0.000 -4.971 -2.890) 5.750 9.245 ( 0.000 -1.603 1.188) 1.995 9.296 ( 0.000 -7.450 -0.288) 7.456 9.343 ( -0.000 6.837 3.714) 7.781 9.517 ( 0.000 -2.137 1.085) 2.397 9.595 ( 0.000 0.429 -1.621) 1.677 9.821 ( 0.000 -2.336 -5.690) 6.151 9.855 ( 0.000 0.809 -5.186) 5.248 9.976 ( 0.000 -2.934 -13.168) 13.491 9.994 ( 0.000 -5.110 -15.905) 16.706 10.015 ( -0.000 -9.019 14.804) 17.335 11.206 ( -0.000 0.328 2.924) 2.943 11.429 ( -0.000 18.346 9.557) 20.686 12.151 ( -0.000 9.699 22.463) 24.467 12.943 ( -0.000 3.110 -1.124) 3.307 12.987 ( 0.000 -1.154 -6.165) 6.272 13.000 ( 0.000 0.059 -4.493) 4.494 13.612 ( 0.000 -7.074 -3.484) 7.885 13.741 ( 0.000 -26.717 -5.416) 27.260 14.153 ( 0.000 -7.217 0.637) 7.245 14.425 ( -0.000 3.003 11.584) 11.967 14.665 ( -0.000 10.889 -1.587) 11.004 16.442 ( 0.000 2.182 -19.974) 20.092 18.404 ( -0.000 0.324 0.493) 0.590 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 5.256 2.309 17.246) 18.176 3.245 ( -4.195 12.416 21.877) 25.502 3.774 ( 6.333 1.280 -0.506) 6.481 3.984 ( -2.269 -0.441 1.476) 2.743 4.045 ( -4.306 -1.146 -0.821) 4.531 4.210 ( 3.674 11.784 -3.792) 12.913 4.628 ( -5.309 -11.550 10.884) 16.735 4.983 ( 7.126 3.311 13.693) 15.788 5.972 ( -7.755 6.332 1.498) 10.123 6.210 ( 1.239 -0.027 1.928) 2.292 6.315 ( 0.162 -1.788 17.159) 17.252 6.496 ( 1.787 -5.911 -3.458) 7.077 7.199 ( 1.200 6.339 2.752) 7.014 7.229 ( -1.523 5.285 -2.340) 5.977 7.574 ( -2.206 -9.054 8.329) 12.498 7.629 ( -2.337 1.965 -1.358) 3.342 8.017 ( 12.819 3.447 -3.370) 13.696 8.251 ( -5.617 5.285 -1.514) 7.860 8.444 ( -0.830 4.218 -0.883) 4.389 8.541 ( -4.501 -0.366 -6.199) 7.669 8.698 ( 2.338 -6.540 -1.307) 7.067 8.841 ( -5.878 6.927 -1.517) 9.210 9.139 ( 4.683 -5.645 -3.394) 8.082 9.278 ( -1.141 -0.374 0.985) 1.553 9.465 ( 3.270 7.659 3.116) 8.891 9.494 ( -2.378 -5.128 -4.989) 7.539 9.574 ( -0.239 -0.821 -3.719) 3.816 9.627 ( 0.157 -3.681 -9.660) 10.339 9.725 ( 1.172 -2.682 -4.716) 5.551 9.818 ( -0.035 1.389 -4.803) 4.999 9.963 ( 0.261 -0.365 -0.956) 1.056 10.007 ( 0.076 -11.472 6.927) 13.401 11.224 ( 3.214 0.145 3.698) 4.902 11.884 ( -9.812 25.501 10.572) 29.298 12.544 ( -4.444 12.079 16.359) 20.815 12.872 ( 1.356 -7.168 -6.987) 10.102 12.952 ( 1.970 0.495 -2.739) 3.410 12.970 ( -0.646 2.646 -1.315) 3.025 13.328 ( 6.290 -22.790 -2.948) 23.825 13.422 ( 6.563 -11.880 -3.095) 13.921 14.088 ( -0.923 -4.293 -0.953) 4.494 14.561 ( 6.433 2.365 11.966) 13.790 14.774 ( -3.058 5.145 -0.270) 5.992 16.275 ( -5.591 2.503 -17.091) 18.156 18.412 ( -0.110 0.198 0.151) 0.272 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( 11.218 -2.137 6.687) 13.234 3.531 ( 12.049 -7.418 14.777) 20.459 3.719 ( -3.757 2.287 1.800) 4.752 3.970 ( 4.630 0.919 -0.348) 4.733 4.004 ( 1.765 2.755 -10.347) 10.852 4.288 ( -0.728 7.296 2.166) 7.646 4.632 ( -4.699 -13.229 2.134) 14.200 5.015 ( 12.247 0.527 7.854) 14.559 6.039 ( -6.477 -3.260 -8.736) 11.353 6.271 ( -5.537 8.484 0.333) 10.136 6.343 ( -1.175 -6.255 -3.384) 7.208 6.415 ( 15.996 -5.561 10.364) 19.855 7.184 ( -2.668 2.740 -1.603) 4.147 7.246 ( 5.087 6.336 -5.362) 9.736 7.556 ( 5.181 -8.649 4.694) 11.122 7.743 ( -1.935 -4.513 1.840) 5.244 7.937 ( -4.784 7.245 5.098) 10.068 8.376 ( -1.011 2.059 -0.376) 2.324 8.468 ( -3.588 0.537 -1.630) 3.978 8.555 ( -0.426 4.296 -0.302) 4.327 8.620 ( -1.113 -3.230 -1.492) 3.729 8.837 ( 10.253 -4.397 -0.618) 11.173 9.176 ( -12.183 8.166 -0.513) 14.675 9.274 ( -3.962 -3.687 -2.840) 6.112 9.338 ( -5.076 -0.467 -5.949) 7.835 9.499 ( 2.997 3.157 2.693) 5.119 9.594 ( 1.218 -0.745 1.534) 2.096 9.645 ( 0.937 2.471 0.579) 2.705 9.655 ( -2.023 0.515 -0.578) 2.166 9.766 ( 1.891 2.707 -4.858) 5.874 9.922 ( -1.418 -5.227 -0.036) 5.416 9.975 ( -0.726 -1.974 0.655) 2.203 11.225 ( 3.260 -0.044 2.934) 4.386 12.438 ( -13.736 25.295 6.495) 29.507 12.510 ( 12.135 -24.222 -6.542) 27.871 12.794 ( 3.080 -4.107 -1.902) 5.474 12.910 ( 0.376 4.981 4.871) 6.977 13.018 ( -1.104 5.392 -0.214) 5.508 13.087 ( 3.721 -9.895 -0.732) 10.597 13.228 ( 2.338 0.066 1.914) 3.023 14.055 ( -0.753 -1.300 -0.917) 1.760 14.593 ( 9.691 -0.346 7.049) 11.989 14.830 ( -1.480 0.143 -0.088) 1.489 16.263 ( -12.607 3.755 -8.790) 15.821 18.415 ( -0.044 -0.010 -0.034) 0.057 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 18.047 -5.740 0.000) 18.938 3.198 ( 20.398 -21.643 -0.000) 29.741 3.829 ( 2.752 -1.739 0.000) 3.256 3.909 ( 7.593 0.679 0.000) 7.624 3.914 ( 3.829 6.473 0.000) 7.520 4.405 ( -0.332 5.266 0.000) 5.277 4.490 ( -3.914 -16.801 -0.000) 17.251 4.899 ( 13.651 -2.127 0.000) 13.816 5.976 ( 0.395 -4.053 -0.000) 4.073 6.049 ( 29.079 -12.524 0.000) 31.661 6.271 ( -1.335 -2.815 -0.000) 3.115 6.456 ( -2.864 7.063 0.000) 7.622 7.232 ( 6.888 -8.339 -0.000) 10.816 7.309 ( -9.996 3.290 -0.000) 10.523 7.381 ( 4.556 8.102 0.000) 9.295 7.671 ( 5.052 -8.330 -0.000) 9.742 8.190 ( -7.789 6.208 -0.000) 9.960 8.283 ( -0.748 -10.241 -0.000) 10.268 8.506 ( 2.937 -6.019 -0.000) 6.698 8.542 ( -5.546 2.832 -0.000) 6.228 8.661 ( -3.901 7.393 0.000) 8.359 8.806 ( 0.900 6.911 0.000) 6.969 9.187 ( -2.486 -3.462 -0.000) 4.262 9.296 ( -0.914 -3.237 -0.000) 3.364 9.459 ( -1.021 2.601 0.000) 2.794 9.543 ( 5.343 -8.492 -0.000) 10.033 9.554 ( 0.694 3.853 0.000) 3.915 9.723 ( -19.489 12.693 -0.000) 23.258 9.740 ( -4.281 4.310 0.000) 6.074 9.791 ( 3.785 8.371 0.000) 9.187 9.901 ( -2.989 -2.512 -0.000) 3.904 9.979 ( -1.282 0.009 -0.000) 1.282 11.211 ( 2.410 -0.117 0.000) 2.413 11.979 ( 16.340 -26.383 -0.000) 31.033 12.463 ( 20.429 -15.866 0.000) 25.866 12.895 ( -13.750 11.676 -0.000) 18.039 13.000 ( -2.320 -0.695 -0.000) 2.422 13.011 ( -1.701 -1.144 -0.000) 2.050 13.144 ( -2.978 18.020 0.000) 18.264 13.372 ( -5.393 11.393 0.000) 12.605 14.050 ( 0.551 1.154 0.000) 1.279 14.493 ( 10.306 -2.844 0.000) 10.691 14.823 ( -0.947 -3.122 -0.000) 3.262 16.434 ( -16.045 3.692 -0.000) 16.464 18.412 ( 0.192 -0.263 -0.000) 0.325 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( -0.000 -0.666 15.385) 15.400 3.288 ( 0.000 9.828 18.504) 20.952 3.752 ( -0.000 6.306 -12.492) 13.993 3.767 ( 0.000 8.519 -4.990) 9.873 3.994 ( 0.000 6.791 -3.417) 7.603 4.236 ( 0.000 -5.674 6.567) 8.679 4.920 ( 0.000 -14.410 11.875) 18.673 5.148 ( 0.000 1.883 11.066) 11.225 5.852 ( 0.000 9.940 2.045) 10.148 6.219 ( -0.000 -15.205 -9.425) 17.889 6.510 ( -0.000 -2.921 -5.627) 6.340 6.658 ( -0.000 -2.747 25.366) 25.514 7.144 ( -0.000 1.429 -0.971) 1.728 7.153 ( -0.000 14.953 6.595) 16.343 7.530 ( -0.000 -6.017 -12.872) 14.209 7.764 ( -0.000 -6.632 10.274) 12.229 8.058 ( -0.000 13.410 6.477) 14.893 8.111 ( 0.000 -2.645 -8.056) 8.479 8.338 ( -0.000 10.071 -1.505) 10.183 8.458 ( -0.000 -1.672 -4.936) 5.211 8.602 ( -0.000 11.148 -7.105) 13.219 8.783 ( -0.000 -6.428 -0.390) 6.439 9.249 ( -0.000 -6.507 -0.450) 6.523 9.300 ( -0.000 -2.889 0.468) 2.927 9.410 ( -0.000 8.705 1.503) 8.834 9.440 ( -0.000 -7.147 -10.988) 13.108 9.560 ( -0.000 -0.512 -0.838) 0.982 9.585 ( 0.000 0.781 -0.801) 1.118 9.731 ( -0.000 -2.474 -1.933) 3.140 9.750 ( -0.000 -0.449 -3.390) 3.420 9.946 ( -0.000 1.052 -0.768) 1.302 10.265 ( -0.000 -15.306 5.678) 16.325 11.280 ( -0.000 -0.057 2.263) 2.264 11.616 ( -0.000 23.898 4.868) 24.388 12.551 ( -0.000 8.097 9.328) 12.352 12.876 ( -0.000 -2.964 -2.728) 4.029 12.918 ( -0.000 2.460 -0.639) 2.542 12.927 ( 0.000 1.914 -1.385) 2.362 13.555 ( -0.000 -8.613 -1.234) 8.701 13.657 ( -0.000 -27.576 -1.795) 27.635 14.132 ( -0.000 -5.883 -1.004) 5.968 14.630 ( 0.000 11.478 -0.954) 11.518 14.729 ( -0.000 1.594 10.414) 10.536 16.016 ( -0.000 4.023 -13.008) 13.616 18.411 ( -0.000 0.126 0.127) 0.178 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( 8.232 -2.665 0.000) 8.653 3.596 ( -7.613 9.634 0.000) 12.279 3.705 ( 2.931 5.721 0.000) 6.428 3.906 ( -6.212 1.864 -0.000) 6.486 4.017 ( 2.228 2.749 0.000) 3.539 4.194 ( 5.994 4.537 0.000) 7.518 4.817 ( -2.051 -17.109 -0.000) 17.231 5.180 ( 7.950 0.965 0.000) 8.009 5.995 ( -4.310 -11.418 -0.000) 12.205 6.052 ( -6.212 12.407 0.000) 13.875 6.409 ( 1.379 -6.473 -0.000) 6.618 6.737 ( 8.376 -5.242 0.000) 9.881 7.143 ( -0.608 0.529 -0.000) 0.806 7.212 ( 12.351 7.018 0.000) 14.206 7.568 ( -15.050 5.214 -0.000) 15.928 7.773 ( -4.957 -9.115 -0.000) 10.376 7.946 ( 10.315 -1.106 0.000) 10.374 8.271 ( -1.326 12.511 0.000) 12.581 8.416 ( -1.236 1.132 -0.000) 1.676 8.470 ( -2.733 4.734 0.000) 5.466 8.687 ( 1.868 -6.592 -0.000) 6.852 8.807 ( -12.593 17.707 0.000) 21.728 9.074 ( 10.065 -11.143 -0.000) 15.016 9.279 ( -2.859 -6.000 -0.000) 6.646 9.312 ( -2.904 -4.109 -0.000) 5.032 9.503 ( 3.390 6.037 0.000) 6.924 9.574 ( -2.840 2.591 -0.000) 3.844 9.625 ( -0.358 5.096 0.000) 5.109 9.650 ( 3.897 -2.694 0.000) 4.738 9.733 ( -1.689 -1.965 -0.000) 2.591 9.951 ( 0.561 0.582 0.000) 0.808 10.096 ( 1.557 -14.788 -0.000) 14.870 11.276 ( 2.482 0.036 0.000) 2.482 12.019 ( -9.689 27.303 0.000) 28.971 12.721 ( -3.102 7.048 0.000) 7.701 12.785 ( 1.260 -10.202 -0.000) 10.280 12.934 ( 3.176 2.758 0.000) 4.206 12.956 ( -0.786 3.436 0.000) 3.525 13.297 ( 5.308 -20.941 -0.000) 21.604 13.388 ( 6.472 -11.611 -0.000) 13.293 14.071 ( -0.663 -3.971 -0.000) 4.026 14.700 ( 4.958 5.212 0.000) 7.193 14.815 ( -0.846 0.907 0.000) 1.240 16.028 ( -7.405 4.641 -0.000) 8.740 18.413 ( -0.064 0.079 0.000) 0.101 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -0.000 -0.281 9.996) 10.000 3.577 ( 0.000 13.205 12.593) 18.247 3.824 ( -0.000 -7.409 -2.240) 7.740 3.878 ( 0.000 2.351 -7.484) 7.844 4.040 ( 0.000 0.142 3.461) 3.464 4.388 ( 0.000 17.448 -3.124) 17.726 4.531 ( 0.000 -17.558 8.271) 19.408 5.185 ( 0.000 0.772 8.287) 8.323 5.900 ( 0.000 -3.700 -6.272) 7.282 6.178 ( 0.000 10.906 -2.560) 11.202 6.337 ( -0.000 -10.940 -4.473) 11.820 6.648 ( 0.000 1.891 17.487) 17.589 7.156 ( 0.000 -0.404 -2.651) 2.681 7.376 ( 0.000 -0.666 8.727) 8.752 7.557 ( -0.000 7.351 -9.588) 12.081 7.606 ( 0.000 -2.324 3.892) 4.533 8.010 ( 0.000 -5.355 -4.140) 6.769 8.359 ( 0.000 8.062 4.153) 9.069 8.425 ( 0.000 -0.772 -2.813) 2.917 8.530 ( 0.000 7.316 -0.266) 7.321 8.619 ( 0.000 -7.074 -0.910) 7.132 8.891 ( 0.000 7.552 5.110) 9.118 9.092 ( 0.000 1.047 -4.935) 5.045 9.192 ( 0.000 -13.911 -12.534) 18.725 9.281 ( -0.000 0.227 -0.336) 0.405 9.542 ( 0.000 -0.701 -0.542) 0.886 9.596 ( -0.000 2.505 1.521) 2.931 9.651 ( 0.000 6.588 4.822) 8.164 9.659 ( 0.000 -3.378 -2.006) 3.928 9.794 ( 0.000 6.878 -5.747) 8.963 9.894 ( 0.000 -15.161 2.941) 15.443 9.964 ( 0.000 0.357 -0.166) 0.393 11.278 ( 0.000 -0.090 2.266) 2.268 12.263 ( -0.000 28.910 6.647) 29.664 12.647 ( 0.000 -21.043 -5.940) 21.865 12.760 ( -0.000 6.345 3.539) 7.265 12.979 ( 0.000 1.670 2.045) 2.640 13.007 ( -0.000 6.301 0.321) 6.309 13.110 ( 0.000 -13.418 -0.591) 13.431 13.306 ( -0.000 -8.744 -0.664) 8.769 14.038 ( 0.000 -1.389 -0.806) 1.606 14.756 ( 0.000 0.016 8.993) 8.993 14.797 ( -0.000 3.249 -0.828) 3.353 16.080 ( 0.000 0.563 -10.934) 10.949 18.414 ( -0.000 0.062 0.007) 0.062 =================== 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 3/32805 10.0 2760.227 2760.227 2760.227 0.000 -0.000 -0.000 3/32805 20.0 2032.547 2032.547 2032.547 0.000 -0.000 -0.000 3/32805 30.0 765.517 765.517 765.517 0.000 -0.000 -0.000 3/32805 40.0 369.266 369.266 369.266 0.000 -0.000 -0.000 3/32805 50.0 196.349 196.349 196.349 0.000 -0.000 -0.000 3/32805 60.0 115.452 115.452 115.452 0.000 -0.000 -0.000 3/32805 70.0 74.978 74.978 74.978 0.000 -0.000 -0.000 3/32805 80.0 52.882 52.882 52.882 0.000 -0.000 -0.000 3/32805 90.0 39.765 39.765 39.765 0.000 -0.000 -0.000 3/32805 100.0 31.401 31.401 31.401 0.000 -0.000 -0.000 3/32805 110.0 25.745 25.745 25.745 0.000 -0.000 -0.000 3/32805 120.0 21.732 21.732 21.732 0.000 -0.000 -0.000 3/32805 130.0 18.769 18.769 18.769 0.000 -0.000 -0.000 3/32805 140.0 16.509 16.509 16.509 0.000 -0.000 -0.000 3/32805 150.0 14.736 14.736 14.736 0.000 -0.000 -0.000 3/32805 160.0 13.313 13.313 13.313 0.000 -0.000 -0.000 3/32805 170.0 12.148 12.148 12.148 0.000 -0.000 -0.000 3/32805 180.0 11.177 11.177 11.177 0.000 -0.000 -0.000 3/32805 190.0 10.357 10.357 10.357 0.000 -0.000 -0.000 3/32805 200.0 9.654 9.654 9.654 0.000 -0.000 -0.000 3/32805 210.0 9.045 9.045 9.045 0.000 -0.000 -0.000 3/32805 220.0 8.513 8.513 8.513 0.000 -0.000 -0.000 3/32805 230.0 8.043 8.043 8.043 0.000 -0.000 -0.000 3/32805 240.0 7.625 7.625 7.625 0.000 -0.000 -0.000 3/32805 250.0 7.251 7.251 7.251 0.000 -0.000 -0.000 3/32805 260.0 6.914 6.914 6.914 0.000 -0.000 -0.000 3/32805 270.0 6.609 6.609 6.609 0.000 -0.000 -0.000 3/32805 280.0 6.331 6.331 6.331 0.000 -0.000 -0.000 3/32805 290.0 6.076 6.076 6.076 0.000 -0.000 -0.000 3/32805 300.0 5.842 5.842 5.842 0.000 -0.000 -0.000 3/32805 310.0 5.627 5.627 5.627 0.000 -0.000 -0.000 3/32805 320.0 5.428 5.428 5.428 0.000 -0.000 -0.000 3/32805 330.0 5.242 5.242 5.242 0.000 -0.000 -0.000 3/32805 340.0 5.070 5.070 5.070 0.000 -0.000 -0.000 3/32805 350.0 4.909 4.909 4.909 0.000 -0.000 -0.000 3/32805 360.0 4.759 4.759 4.759 0.000 -0.000 -0.000 3/32805 370.0 4.617 4.617 4.617 0.000 -0.000 -0.000 3/32805 380.0 4.485 4.485 4.485 0.000 -0.000 -0.000 3/32805 390.0 4.360 4.360 4.360 0.000 -0.000 -0.000 3/32805 400.0 4.242 4.242 4.242 0.000 -0.000 -0.000 3/32805 410.0 4.130 4.130 4.130 0.000 -0.000 -0.000 3/32805 420.0 4.024 4.024 4.024 0.000 -0.000 -0.000 3/32805 430.0 3.924 3.924 3.924 0.000 -0.000 -0.000 3/32805 440.0 3.829 3.829 3.829 0.000 -0.000 -0.000 3/32805 450.0 3.739 3.739 3.739 0.000 -0.000 -0.000 3/32805 460.0 3.652 3.652 3.652 0.000 -0.000 -0.000 3/32805 470.0 3.570 3.570 3.570 0.000 -0.000 -0.000 3/32805 480.0 3.492 3.492 3.492 0.000 -0.000 -0.000 3/32805 490.0 3.417 3.417 3.417 0.000 -0.000 -0.000 3/32805 500.0 3.345 3.345 3.345 0.000 -0.000 -0.000 3/32805 510.0 3.276 3.276 3.276 0.000 -0.000 -0.000 3/32805 520.0 3.210 3.210 3.210 0.000 -0.000 -0.000 3/32805 530.0 3.147 3.147 3.147 0.000 -0.000 -0.000 3/32805 540.0 3.086 3.086 3.086 0.000 -0.000 -0.000 3/32805 550.0 3.028 3.028 3.028 0.000 -0.000 -0.000 3/32805 560.0 2.971 2.971 2.971 0.000 -0.000 -0.000 3/32805 570.0 2.917 2.917 2.917 0.000 -0.000 -0.000 3/32805 580.0 2.865 2.865 2.865 0.000 -0.000 -0.000 3/32805 590.0 2.815 2.815 2.815 0.000 -0.000 -0.000 3/32805 600.0 2.766 2.766 2.766 0.000 -0.000 -0.000 3/32805 610.0 2.720 2.720 2.720 0.000 -0.000 -0.000 3/32805 620.0 2.674 2.674 2.674 0.000 -0.000 -0.000 3/32805 630.0 2.631 2.631 2.631 0.000 -0.000 -0.000 3/32805 640.0 2.588 2.588 2.588 0.000 -0.000 -0.000 3/32805 650.0 2.547 2.547 2.547 0.000 -0.000 -0.000 3/32805 660.0 2.508 2.508 2.508 0.000 -0.000 -0.000 3/32805 670.0 2.469 2.469 2.469 0.000 -0.000 -0.000 3/32805 680.0 2.432 2.432 2.432 0.000 -0.000 -0.000 3/32805 690.0 2.396 2.396 2.396 0.000 -0.000 -0.000 3/32805 700.0 2.361 2.361 2.361 0.000 -0.000 -0.000 3/32805 710.0 2.327 2.327 2.327 0.000 -0.000 -0.000 3/32805 720.0 2.294 2.294 2.294 0.000 -0.000 -0.000 3/32805 730.0 2.262 2.262 2.262 0.000 -0.000 -0.000 3/32805 740.0 2.231 2.231 2.231 0.000 -0.000 -0.000 3/32805 750.0 2.200 2.200 2.200 0.000 -0.000 -0.000 3/32805 760.0 2.171 2.171 2.171 0.000 -0.000 -0.000 3/32805 770.0 2.142 2.142 2.142 0.000 -0.000 -0.000 3/32805 780.0 2.114 2.114 2.114 0.000 -0.000 -0.000 3/32805 790.0 2.087 2.087 2.087 0.000 -0.000 -0.000 3/32805 800.0 2.060 2.060 2.060 0.000 -0.000 -0.000 3/32805 810.0 2.034 2.034 2.034 0.000 -0.000 -0.000 3/32805 820.0 2.009 2.009 2.009 0.000 -0.000 -0.000 3/32805 830.0 1.985 1.985 1.985 0.000 -0.000 -0.000 3/32805 840.0 1.961 1.961 1.961 0.000 -0.000 -0.000 3/32805 850.0 1.937 1.937 1.937 0.000 -0.000 -0.000 3/32805 860.0 1.914 1.914 1.914 0.000 -0.000 -0.000 3/32805 870.0 1.892 1.892 1.892 0.000 -0.000 -0.000 3/32805 880.0 1.870 1.870 1.870 0.000 -0.000 -0.000 3/32805 890.0 1.849 1.849 1.849 0.000 -0.000 -0.000 3/32805 900.0 1.828 1.828 1.828 0.000 -0.000 -0.000 3/32805 910.0 1.808 1.808 1.808 0.000 -0.000 -0.000 3/32805 920.0 1.788 1.788 1.788 0.000 -0.000 -0.000 3/32805 930.0 1.768 1.768 1.768 0.000 -0.000 -0.000 3/32805 940.0 1.749 1.749 1.749 0.000 -0.000 -0.000 3/32805 950.0 1.731 1.731 1.731 0.000 -0.000 -0.000 3/32805 960.0 1.712 1.712 1.712 0.000 -0.000 -0.000 3/32805 970.0 1.695 1.695 1.695 0.000 -0.000 -0.000 3/32805 980.0 1.677 1.677 1.677 0.000 -0.000 -0.000 3/32805 990.0 1.660 1.660 1.660 0.000 -0.000 -0.000 3/32805 1000.0 1.643 1.643 1.643 0.000 -0.000 -0.000 3/32805 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:43:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|