----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:45:18]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.985673429999999 4.985673429999999 b 4.985673429999999 0.000000000000000 4.985673429999999 c 4.985673429999999 4.985673429999999 0.000000000000000 Atomic positions (fractional): *1 H 0.62500000000000 0.12500000000000 0.62500000000000 1.008 2 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 3 H 0.12500000000000 0.62500000000000 0.62500000000000 1.008 4 H 0.62500000000000 0.62500000000000 0.12500000000000 1.008 *5 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 6 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 7 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 8 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 *9 Ca 0.36352221000000 0.36352221000000 0.90943336999999 40.078 10 Ca 0.34056663000001 0.88647779000000 0.88647779000000 40.078 11 Ca 0.88647779000000 0.34056663000001 0.88647779000000 40.078 12 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 13 Ca 0.36352221000000 0.90943336999999 0.36352221000000 40.078 14 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 15 Ca 0.90943336999999 0.36352221000000 0.36352221000000 40.078 16 Ca 0.88647779000000 0.88647779000000 0.34056663000001 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.971346859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.971346859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.971346859999999 Atomic positions (fractional): *1 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 1 2 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 2 3 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 3 4 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 4 5 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 1 6 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 2 7 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 3 8 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 4 9 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 1 10 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 2 11 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 3 12 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 4 13 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 1 14 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 2 15 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 3 16 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 4 *17 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 5 18 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 6 19 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 7 20 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 8 21 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 5 22 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 6 23 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 7 24 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 8 25 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 5 26 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 6 27 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 7 28 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 8 29 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 5 30 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 6 31 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 7 32 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 8 *33 Ca 0.63647779000000 0.13647779000000 0.86352221000000 40.078 > 9 34 Ca 0.38647779000000 0.11352221000000 0.61352221000000 40.078 > 10 35 Ca 0.11352221000000 0.38647779000000 0.61352221000000 40.078 > 11 36 Ca 0.38647779000000 0.38647779000000 0.88647779000000 40.078 > 12 37 Ca 0.13647779000000 0.86352221000000 0.63647779000000 40.078 > 13 38 Ca 0.36352221000000 0.86352221000000 0.86352221000000 40.078 > 14 39 Ca 0.86352221000000 0.13647779000000 0.63647779000000 40.078 > 15 40 Ca 0.11352221000000 0.11352221000000 0.88647779000000 40.078 > 16 41 Ca 0.63647779000000 0.63647779000000 0.36352221000000 40.078 > 9 42 Ca 0.38647779000000 0.61352221000000 0.11352221000000 40.078 > 10 43 Ca 0.11352221000000 0.88647779000000 0.11352221000000 40.078 > 11 44 Ca 0.38647779000000 0.88647779000000 0.38647779000000 40.078 > 12 45 Ca 0.13647779000000 0.36352221000000 0.13647779000000 40.078 > 13 46 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 > 14 47 Ca 0.86352221000000 0.63647779000000 0.13647779000000 40.078 > 15 48 Ca 0.11352221000000 0.61352221000000 0.38647779000000 40.078 > 16 49 Ca 0.13647779000000 0.13647779000000 0.36352221000000 40.078 > 9 50 Ca 0.88647779000000 0.11352221000000 0.11352221000000 40.078 > 10 51 Ca 0.61352221000000 0.38647779000000 0.11352221000000 40.078 > 11 52 Ca 0.88647779000000 0.38647779000000 0.38647779000000 40.078 > 12 53 Ca 0.63647779000000 0.86352221000000 0.13647779000000 40.078 > 13 54 Ca 0.86352221000000 0.86352221000000 0.36352221000000 40.078 > 14 55 Ca 0.36352221000000 0.13647779000000 0.13647779000000 40.078 > 15 56 Ca 0.61352221000000 0.11352221000000 0.38647779000000 40.078 > 16 57 Ca 0.13647779000000 0.63647779000000 0.86352221000000 40.078 > 9 58 Ca 0.88647779000000 0.61352221000000 0.61352221000000 40.078 > 10 59 Ca 0.61352221000000 0.88647779000000 0.61352221000000 40.078 > 11 60 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 > 12 61 Ca 0.63647779000000 0.36352221000000 0.63647779000000 40.078 > 13 62 Ca 0.86352221000000 0.36352221000000 0.86352221000000 40.078 > 14 63 Ca 0.36352221000000 0.63647779000000 0.63647779000000 40.078 > 15 64 Ca 0.61352221000000 0.61352221000000 0.88647779000000 40.078 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.971346859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.971346859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.971346859999999 Atomic positions (fractional): *1 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 1 2 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 2 3 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 3 4 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 4 5 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 1 6 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 2 7 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 3 8 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 4 9 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 1 10 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 2 11 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 3 12 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 4 13 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 1 14 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 2 15 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 3 16 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 4 *17 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 5 18 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 6 19 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 7 20 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 8 21 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 5 22 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 6 23 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 7 24 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 8 25 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 5 26 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 6 27 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 7 28 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 8 29 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 5 30 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 6 31 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 7 32 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 8 *33 Ca 0.63647779000000 0.13647779000000 0.86352221000000 40.078 > 9 34 Ca 0.38647779000000 0.11352221000000 0.61352221000000 40.078 > 10 35 Ca 0.11352221000000 0.38647779000000 0.61352221000000 40.078 > 11 36 Ca 0.38647779000000 0.38647779000000 0.88647779000000 40.078 > 12 37 Ca 0.13647779000000 0.86352221000000 0.63647779000000 40.078 > 13 38 Ca 0.36352221000000 0.86352221000000 0.86352221000000 40.078 > 14 39 Ca 0.86352221000000 0.13647779000000 0.63647779000000 40.078 > 15 40 Ca 0.11352221000000 0.11352221000000 0.88647779000000 40.078 > 16 41 Ca 0.63647779000000 0.63647779000000 0.36352221000000 40.078 > 9 42 Ca 0.38647779000000 0.61352221000000 0.11352221000000 40.078 > 10 43 Ca 0.11352221000000 0.88647779000000 0.11352221000000 40.078 > 11 44 Ca 0.38647779000000 0.88647779000000 0.38647779000000 40.078 > 12 45 Ca 0.13647779000000 0.36352221000000 0.13647779000000 40.078 > 13 46 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 > 14 47 Ca 0.86352221000000 0.63647779000000 0.13647779000000 40.078 > 15 48 Ca 0.11352221000000 0.61352221000000 0.38647779000000 40.078 > 16 49 Ca 0.13647779000000 0.13647779000000 0.36352221000000 40.078 > 9 50 Ca 0.88647779000000 0.11352221000000 0.11352221000000 40.078 > 10 51 Ca 0.61352221000000 0.38647779000000 0.11352221000000 40.078 > 11 52 Ca 0.88647779000000 0.38647779000000 0.38647779000000 40.078 > 12 53 Ca 0.63647779000000 0.86352221000000 0.13647779000000 40.078 > 13 54 Ca 0.86352221000000 0.86352221000000 0.36352221000000 40.078 > 14 55 Ca 0.36352221000000 0.13647779000000 0.13647779000000 40.078 > 15 56 Ca 0.61352221000000 0.11352221000000 0.38647779000000 40.078 > 16 57 Ca 0.13647779000000 0.63647779000000 0.86352221000000 40.078 > 9 58 Ca 0.88647779000000 0.61352221000000 0.61352221000000 40.078 > 10 59 Ca 0.61352221000000 0.88647779000000 0.61352221000000 40.078 > 11 60 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 > 12 61 Ca 0.63647779000000 0.36352221000000 0.63647779000000 40.078 > 13 62 Ca 0.86352221000000 0.36352221000000 0.86352221000000 40.078 > 14 63 Ca 0.36352221000000 0.63647779000000 0.63647779000000 40.078 > 15 64 Ca 0.61352221000000 0.61352221000000 0.88647779000000 40.078 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4777467 0.0000000 0.0000000 0.0000000 5.4777467 0.0000000 0.0000000 0.0000000 5.4777467 -------------------------- Born effective charges -------------------------- 1 H -1.0986761 -0.0371046 0.0371046 -0.0371046 -1.0986761 -0.0371046 0.0371046 -0.0371046 -1.0986761 2 H -1.0986761 0.0371046 0.0371046 0.0371046 -1.0986761 0.0371046 0.0371046 0.0371046 -1.0986761 3 H -1.0986761 -0.0371046 -0.0371046 -0.0371046 -1.0986761 0.0371046 -0.0371046 0.0371046 -1.0986761 4 H -1.0986761 0.0371046 -0.0371046 0.0371046 -1.0986761 -0.0371046 -0.0371046 -0.0371046 -1.0986761 5 N -3.1531898 0.3979334 -0.3979334 0.3979334 -3.1531898 0.3979334 -0.3979334 0.3979334 -3.1531898 6 N -3.1531898 -0.3979334 -0.3979334 -0.3979334 -3.1531898 -0.3979334 -0.3979334 -0.3979334 -3.1531898 7 N -3.1531898 0.3979334 0.3979334 0.3979334 -3.1531898 -0.3979334 0.3979334 -0.3979334 -3.1531898 8 N -3.1531898 -0.3979334 0.3979334 -0.3979334 -3.1531898 0.3979334 0.3979334 0.3979334 -3.1531898 9 Ca 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 10 Ca 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 11 Ca 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 12 Ca 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 13 Ca 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 14 Ca 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 15 Ca 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 16 Ca 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 134 Number of blocks in projector: 134 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: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (134, 128), data: False |-- (58, 55), data: True |-- (76, 73), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.038 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 134 Number of blocks in projector: 134 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: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (134, 128), data: False |-- (58, 55), data: True |-- (76, 73), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:45:21]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.985673429999999 4.985673429999999 b 4.985673429999999 0.000000000000000 4.985673429999999 c 4.985673429999999 4.985673429999999 0.000000000000000 Atomic positions (fractional): 1 H 0.62500000000000 0.12500000000000 0.62500000000000 1.008 2 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 3 H 0.12500000000000 0.62500000000000 0.62500000000000 1.008 4 H 0.62500000000000 0.62500000000000 0.12500000000000 1.008 5 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 6 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 7 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 8 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 9 Ca 0.36352221000000 0.36352221000000 0.90943336999999 40.078 10 Ca 0.34056663000001 0.88647779000000 0.88647779000000 40.078 11 Ca 0.88647779000000 0.34056663000001 0.88647779000000 40.078 12 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 13 Ca 0.36352221000000 0.90943336999999 0.36352221000000 40.078 14 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 15 Ca 0.90943336999999 0.36352221000000 0.36352221000000 40.078 16 Ca 0.88647779000000 0.88647779000000 0.34056663000001 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.971346859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.971346859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.971346859999999 Atomic positions (fractional): 1 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 1 2 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 2 3 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 3 4 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 4 5 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 1 6 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 2 7 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 3 8 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 4 9 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 1 10 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 2 11 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 3 12 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 4 13 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 1 14 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 2 15 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 3 16 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 4 17 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 17 18 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 18 19 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 19 20 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 20 21 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 17 22 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 18 23 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 19 24 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 20 25 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 17 26 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 18 27 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 19 28 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 20 29 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 17 30 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 18 31 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 19 32 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 20 33 Ca 0.63647779000000 0.13647779000000 0.86352221000000 40.078 > 33 34 Ca 0.38647779000000 0.11352221000000 0.61352221000000 40.078 > 34 35 Ca 0.11352221000000 0.38647779000000 0.61352221000000 40.078 > 35 36 Ca 0.38647779000000 0.38647779000000 0.88647779000000 40.078 > 36 37 Ca 0.13647779000000 0.86352221000000 0.63647779000000 40.078 > 37 38 Ca 0.36352221000000 0.86352221000000 0.86352221000000 40.078 > 38 39 Ca 0.86352221000000 0.13647779000000 0.63647779000000 40.078 > 39 40 Ca 0.11352221000000 0.11352221000000 0.88647779000000 40.078 > 40 41 Ca 0.63647779000000 0.63647779000000 0.36352221000000 40.078 > 33 42 Ca 0.38647779000000 0.61352221000000 0.11352221000000 40.078 > 34 43 Ca 0.11352221000000 0.88647779000000 0.11352221000000 40.078 > 35 44 Ca 0.38647779000000 0.88647779000000 0.38647779000000 40.078 > 36 45 Ca 0.13647779000000 0.36352221000000 0.13647779000000 40.078 > 37 46 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 > 38 47 Ca 0.86352221000000 0.63647779000000 0.13647779000000 40.078 > 39 48 Ca 0.11352221000000 0.61352221000000 0.38647779000000 40.078 > 40 49 Ca 0.13647779000000 0.13647779000000 0.36352221000000 40.078 > 33 50 Ca 0.88647779000000 0.11352221000000 0.11352221000000 40.078 > 34 51 Ca 0.61352221000000 0.38647779000000 0.11352221000000 40.078 > 35 52 Ca 0.88647779000000 0.38647779000000 0.38647779000000 40.078 > 36 53 Ca 0.63647779000000 0.86352221000000 0.13647779000000 40.078 > 37 54 Ca 0.86352221000000 0.86352221000000 0.36352221000000 40.078 > 38 55 Ca 0.36352221000000 0.13647779000000 0.13647779000000 40.078 > 39 56 Ca 0.61352221000000 0.11352221000000 0.38647779000000 40.078 > 40 57 Ca 0.13647779000000 0.63647779000000 0.86352221000000 40.078 > 33 58 Ca 0.88647779000000 0.61352221000000 0.61352221000000 40.078 > 34 59 Ca 0.61352221000000 0.88647779000000 0.61352221000000 40.078 > 35 60 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 > 36 61 Ca 0.63647779000000 0.36352221000000 0.63647779000000 40.078 > 37 62 Ca 0.86352221000000 0.36352221000000 0.86352221000000 40.078 > 38 63 Ca 0.36352221000000 0.63647779000000 0.63647779000000 40.078 > 39 64 Ca 0.61352221000000 0.61352221000000 0.88647779000000 40.078 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4777467 0.0000000 0.0000000 0.0000000 5.4777467 0.0000000 0.0000000 0.0000000 5.4777467 -------------------------- Born effective charges -------------------------- 1 H -1.0986761 -0.0371046 0.0371046 -0.0371046 -1.0986761 -0.0371046 0.0371046 -0.0371046 -1.0986761 2 H -1.0986761 0.0371046 0.0371046 0.0371046 -1.0986761 0.0371046 0.0371046 0.0371046 -1.0986761 3 H -1.0986761 -0.0371046 -0.0371046 -0.0371046 -1.0986761 0.0371046 -0.0371046 0.0371046 -1.0986761 4 H -1.0986761 0.0371046 -0.0371046 0.0371046 -1.0986761 -0.0371046 -0.0371046 -0.0371046 -1.0986761 5 N -3.1531898 0.3979334 -0.3979334 0.3979334 -3.1531898 0.3979334 -0.3979334 0.3979334 -3.1531898 6 N -3.1531898 -0.3979334 -0.3979334 -0.3979334 -3.1531898 -0.3979334 -0.3979334 -0.3979334 -3.1531898 7 N -3.1531898 0.3979334 0.3979334 0.3979334 -3.1531898 -0.3979334 0.3979334 -0.3979334 -3.1531898 8 N -3.1531898 -0.3979334 0.3979334 -0.3979334 -3.1531898 0.3979334 0.3979334 0.3979334 -3.1531898 9 Ca 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 10 Ca 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 11 Ca 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 12 Ca 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 13 Ca 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 14 Ca 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 15 Ca 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 16 Ca 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 05:45:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:45:25]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.985673429999999 4.985673429999999 b 4.985673429999999 0.000000000000000 4.985673429999999 c 4.985673429999999 4.985673429999999 0.000000000000000 Atomic positions (fractional): 1 H 0.62500000000000 0.12500000000000 0.62500000000000 1.008 2 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 3 H 0.12500000000000 0.62500000000000 0.62500000000000 1.008 4 H 0.62500000000000 0.62500000000000 0.12500000000000 1.008 5 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 6 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 7 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 8 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 9 Ca 0.36352221000000 0.36352221000000 0.90943336999999 40.078 10 Ca 0.34056663000001 0.88647779000000 0.88647779000000 40.078 11 Ca 0.88647779000000 0.34056663000001 0.88647779000000 40.078 12 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 13 Ca 0.36352221000000 0.90943336999999 0.36352221000000 40.078 14 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 15 Ca 0.90943336999999 0.36352221000000 0.36352221000000 40.078 16 Ca 0.88647779000000 0.88647779000000 0.34056663000001 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.971346859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.971346859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.971346859999999 Atomic positions (fractional): 1 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 1 2 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 2 3 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 3 4 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 4 5 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 1 6 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 2 7 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 3 8 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 4 9 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 1 10 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 2 11 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 3 12 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 4 13 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 1 14 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 2 15 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 3 16 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 4 17 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 17 18 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 18 19 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 19 20 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 20 21 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 17 22 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 18 23 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 19 24 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 20 25 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 17 26 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 18 27 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 19 28 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 20 29 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 17 30 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 18 31 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 19 32 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 20 33 Ca 0.63647779000000 0.13647779000000 0.86352221000000 40.078 > 33 34 Ca 0.38647779000000 0.11352221000000 0.61352221000000 40.078 > 34 35 Ca 0.11352221000000 0.38647779000000 0.61352221000000 40.078 > 35 36 Ca 0.38647779000000 0.38647779000000 0.88647779000000 40.078 > 36 37 Ca 0.13647779000000 0.86352221000000 0.63647779000000 40.078 > 37 38 Ca 0.36352221000000 0.86352221000000 0.86352221000000 40.078 > 38 39 Ca 0.86352221000000 0.13647779000000 0.63647779000000 40.078 > 39 40 Ca 0.11352221000000 0.11352221000000 0.88647779000000 40.078 > 40 41 Ca 0.63647779000000 0.63647779000000 0.36352221000000 40.078 > 33 42 Ca 0.38647779000000 0.61352221000000 0.11352221000000 40.078 > 34 43 Ca 0.11352221000000 0.88647779000000 0.11352221000000 40.078 > 35 44 Ca 0.38647779000000 0.88647779000000 0.38647779000000 40.078 > 36 45 Ca 0.13647779000000 0.36352221000000 0.13647779000000 40.078 > 37 46 Ca 0.36352221000000 0.36352221000000 0.36352221000000 40.078 > 38 47 Ca 0.86352221000000 0.63647779000000 0.13647779000000 40.078 > 39 48 Ca 0.11352221000000 0.61352221000000 0.38647779000000 40.078 > 40 49 Ca 0.13647779000000 0.13647779000000 0.36352221000000 40.078 > 33 50 Ca 0.88647779000000 0.11352221000000 0.11352221000000 40.078 > 34 51 Ca 0.61352221000000 0.38647779000000 0.11352221000000 40.078 > 35 52 Ca 0.88647779000000 0.38647779000000 0.38647779000000 40.078 > 36 53 Ca 0.63647779000000 0.86352221000000 0.13647779000000 40.078 > 37 54 Ca 0.86352221000000 0.86352221000000 0.36352221000000 40.078 > 38 55 Ca 0.36352221000000 0.13647779000000 0.13647779000000 40.078 > 39 56 Ca 0.61352221000000 0.11352221000000 0.38647779000000 40.078 > 40 57 Ca 0.13647779000000 0.63647779000000 0.86352221000000 40.078 > 33 58 Ca 0.88647779000000 0.61352221000000 0.61352221000000 40.078 > 34 59 Ca 0.61352221000000 0.88647779000000 0.61352221000000 40.078 > 35 60 Ca 0.88647779000000 0.88647779000000 0.88647779000000 40.078 > 36 61 Ca 0.63647779000000 0.36352221000000 0.63647779000000 40.078 > 37 62 Ca 0.86352221000000 0.36352221000000 0.86352221000000 40.078 > 38 63 Ca 0.36352221000000 0.63647779000000 0.63647779000000 40.078 > 39 64 Ca 0.61352221000000 0.61352221000000 0.88647779000000 40.078 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4777467 0.0000000 0.0000000 0.0000000 5.4777467 0.0000000 0.0000000 0.0000000 5.4777467 -------------------------- Born effective charges -------------------------- 1 H -1.0986761 -0.0371046 0.0371046 -0.0371046 -1.0986761 -0.0371046 0.0371046 -0.0371046 -1.0986761 2 H -1.0986761 0.0371046 0.0371046 0.0371046 -1.0986761 0.0371046 0.0371046 0.0371046 -1.0986761 3 H -1.0986761 -0.0371046 -0.0371046 -0.0371046 -1.0986761 0.0371046 -0.0371046 0.0371046 -1.0986761 4 H -1.0986761 0.0371046 -0.0371046 0.0371046 -1.0986761 -0.0371046 -0.0371046 -0.0371046 -1.0986761 5 N -3.1531898 0.3979334 -0.3979334 0.3979334 -3.1531898 0.3979334 -0.3979334 0.3979334 -3.1531898 6 N -3.1531898 -0.3979334 -0.3979334 -0.3979334 -3.1531898 -0.3979334 -0.3979334 -0.3979334 -3.1531898 7 N -3.1531898 0.3979334 0.3979334 0.3979334 -3.1531898 -0.3979334 0.3979334 -0.3979334 -3.1531898 8 N -3.1531898 -0.3979334 0.3979334 -0.3979334 -3.1531898 0.3979334 0.3979334 0.3979334 -3.1531898 9 Ca 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 10 Ca 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 11 Ca 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 12 Ca 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 13 Ca 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 0.1097769 -0.1097769 0.1097769 2.1259330 14 Ca 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 -0.1097769 -0.1097769 -0.1097769 2.1259330 15 Ca 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 16 Ca 2.1259330 -0.1097769 0.1097769 -0.1097769 2.1259330 0.1097769 0.1097769 0.1097769 2.1259330 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.66, Number of G-points: 307, Lambda: 0.16 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: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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 4.454 ( 0.000 0.000 -0.000) 0.000 4.454 ( 0.000 0.000 0.000) 0.000 4.454 ( -0.000 0.000 -0.000) 0.000 4.891 ( 0.000 0.000 -0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 -0.000 -0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.639 ( -0.000 0.000 0.000) 0.000 5.639 ( -0.000 0.000 0.000) 0.000 5.639 ( -0.000 0.000 -0.000) 0.000 6.098 ( 0.000 -0.000 -0.000) 0.000 6.098 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 -0.000 0.000) 0.000 7.865 ( 0.000 -0.000 0.000) 0.000 7.865 ( 0.000 -0.000 0.000) 0.000 8.739 ( 0.000 0.000 -0.000) 0.000 9.267 ( 0.000 -0.000 0.000) 0.000 9.267 ( 0.000 0.000 0.000) 0.000 9.267 ( 0.000 0.000 -0.000) 0.000 9.627 ( 0.000 -0.000 0.000) 0.000 9.627 ( -0.000 0.000 -0.000) 0.000 9.627 ( 0.000 -0.000 -0.000) 0.000 9.772 ( 0.000 -0.000 0.000) 0.000 9.772 ( 0.000 0.000 -0.000) 0.000 9.772 ( 0.000 0.000 -0.000) 0.000 10.077 ( 0.000 -0.000 0.000) 0.000 10.610 ( -0.000 -0.000 0.000) 0.000 10.610 ( -0.000 0.000 0.000) 0.000 12.461 ( -0.000 0.000 0.000) 0.000 12.461 ( -0.000 0.000 -0.000) 0.000 12.461 ( -0.000 0.000 -0.000) 0.000 14.481 ( 0.000 0.000 0.000) 0.000 14.481 ( 0.000 0.000 0.000) 0.000 14.481 ( 0.000 0.000 -0.000) 0.000 14.834 ( 0.000 -0.000 0.000) 0.000 20.325 ( 0.000 0.000 -0.000) 0.000 20.325 ( 0.000 0.000 -0.000) 0.000 20.325 ( -0.000 0.000 -0.000) 0.000 21.633 ( 0.000 -0.000 -0.000) 0.000 21.633 ( 0.000 -0.000 0.000) 0.000 21.771 ( 0.000 -0.000 0.000) 0.000 22.082 ( 0.000 -0.000 0.000) 0.000 22.082 ( 0.000 0.000 -0.000) 0.000 22.082 ( -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: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -21.047 21.047 21.047) 36.455 0.718 ( -21.047 21.047 21.047) 36.455 1.352 ( -39.907 39.907 39.907) 69.121 4.333 ( 5.720 -5.720 -5.720) 9.907 4.427 ( 1.916 -1.916 -1.916) 3.318 4.427 ( 1.916 -1.916 -1.916) 3.318 4.956 ( -3.945 3.945 3.945) 6.833 4.956 ( -3.945 3.945 3.945) 6.833 5.010 ( -5.595 5.595 5.595) 9.690 5.554 ( -0.981 0.981 0.981) 1.699 5.554 ( -0.981 0.981 0.981) 1.699 5.658 ( -2.635 2.635 2.635) 4.564 5.658 ( -2.635 2.635 2.635) 4.564 5.672 ( -1.933 1.933 1.933) 3.348 6.111 ( -0.808 0.808 0.808) 1.399 6.111 ( -0.808 0.808 0.808) 1.399 6.166 ( -3.914 3.914 3.914) 6.779 7.837 ( 1.644 -1.644 -1.644) 2.847 7.837 ( 1.644 -1.644 -1.644) 2.847 8.714 ( 1.551 -1.551 -1.551) 2.687 9.282 ( -0.896 0.896 0.896) 1.553 9.332 ( -2.424 2.424 2.424) 4.198 9.332 ( -2.424 2.424 2.424) 4.198 9.476 ( 8.676 -8.676 -8.676) 15.027 9.568 ( 2.365 -2.365 -2.365) 4.096 9.568 ( 2.365 -2.365 -2.365) 4.096 9.812 ( -2.383 2.383 2.383) 4.128 9.812 ( -2.383 2.383 2.383) 4.128 9.990 ( 4.945 -4.945 -4.945) 8.565 10.657 ( -2.747 2.747 2.747) 4.757 10.657 ( -2.747 2.747 2.747) 4.757 12.109 ( -7.270 7.270 7.270) 12.592 12.479 ( -1.031 1.031 1.031) 1.785 12.479 ( -1.031 1.031 1.031) 1.785 13.123 ( -7.591 7.591 7.591) 13.148 14.453 ( 1.658 -1.658 -1.658) 2.872 14.453 ( 1.658 -1.658 -1.658) 2.872 14.841 ( -0.354 0.354 0.354) 0.613 18.094 ( -3.813 3.813 3.813) 6.604 20.352 ( -1.579 1.579 1.579) 2.735 20.357 ( -1.908 1.908 1.908) 3.305 20.357 ( -1.908 1.908 1.908) 3.305 21.633 ( 0.086 -0.086 -0.086) 0.149 21.633 ( 0.086 -0.086 -0.086) 0.149 21.678 ( 5.497 -5.497 -5.497) 9.521 22.040 ( 2.371 -2.371 -2.371) 4.107 22.040 ( 2.371 -2.371 -2.371) 4.107 24.295 ( 2.143 -2.143 -2.143) 3.711 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -19.027 19.027 19.027) 32.955 1.392 ( -19.027 19.027 19.027) 32.955 2.647 ( -37.134 37.134 37.134) 64.318 4.137 ( 5.531 -5.531 -5.531) 9.580 4.307 ( 5.286 -5.286 -5.286) 9.155 4.307 ( 5.286 -5.286 -5.286) 9.155 5.145 ( -6.954 6.954 6.954) 12.045 5.145 ( -6.954 6.954 6.954) 12.045 5.199 ( -5.301 5.301 5.301) 9.182 5.552 ( 0.221 -0.221 -0.221) 0.382 5.552 ( 0.221 -0.221 -0.221) 0.382 5.756 ( -2.804 2.804 2.804) 4.857 5.829 ( -6.038 6.038 6.038) 10.458 5.829 ( -6.038 6.038 6.038) 10.458 6.163 ( -2.648 2.648 2.648) 4.586 6.163 ( -2.648 2.648 2.648) 4.586 6.348 ( -6.763 6.763 6.763) 11.715 7.762 ( 2.603 -2.603 -2.603) 4.509 7.762 ( 2.603 -2.603 -2.603) 4.509 8.613 ( 5.603 -5.603 -5.603) 9.705 9.104 ( 11.781 -11.781 -11.781) 20.406 9.232 ( 7.849 -7.849 -7.849) 13.595 9.232 ( 7.849 -7.849 -7.849) 13.595 9.322 ( -1.403 1.403 1.403) 2.430 9.628 ( -4.788 4.788 4.788) 8.293 9.628 ( -4.788 4.788 4.788) 8.293 9.771 ( 7.744 -7.744 -7.744) 13.413 9.934 ( -4.833 4.833 4.833) 8.370 9.934 ( -4.833 4.833 4.833) 8.370 10.789 ( -5.055 5.055 5.055) 8.755 10.789 ( -5.055 5.055 5.055) 8.755 12.416 ( -10.272 10.272 10.272) 17.791 12.525 ( -1.606 1.606 1.606) 2.781 12.525 ( -1.606 1.606 1.606) 2.781 13.458 ( -11.640 11.640 11.640) 20.162 14.375 ( 2.901 -2.901 -2.901) 5.025 14.375 ( 2.901 -2.901 -2.901) 5.025 14.852 ( -0.284 0.284 0.284) 0.491 18.284 ( -7.499 7.499 7.499) 12.989 20.422 ( -2.410 2.410 2.410) 4.174 20.451 ( -3.667 3.667 3.667) 6.351 20.451 ( -3.667 3.667 3.667) 6.351 21.411 ( 10.248 -10.248 -10.248) 17.749 21.614 ( 1.428 -1.428 -1.428) 2.474 21.614 ( 1.428 -1.428 -1.428) 2.474 21.941 ( 3.141 -3.141 -3.141) 5.440 21.941 ( 3.141 -3.141 -3.141) 5.440 24.201 ( 3.276 -3.276 -3.276) 5.673 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -14.996 14.996 14.996) 25.974 1.968 ( -14.996 14.996 14.996) 25.974 3.795 ( -30.649 30.649 30.649) 53.086 3.980 ( 3.731 -3.731 -3.731) 6.463 4.092 ( 7.051 -7.051 -7.051) 12.213 4.092 ( 7.051 -7.051 -7.051) 12.213 5.348 ( -3.491 3.491 3.491) 6.047 5.376 ( -5.943 5.943 5.943) 10.294 5.376 ( -5.943 5.943 5.943) 10.294 5.565 ( -1.159 1.159 1.159) 2.007 5.565 ( -1.159 1.159 1.159) 2.007 5.832 ( -1.192 1.192 1.192) 2.065 5.990 ( -3.598 3.598 3.598) 6.233 5.990 ( -3.598 3.598 3.598) 6.233 6.297 ( -4.525 4.525 4.525) 7.838 6.297 ( -4.525 4.525 4.525) 7.838 6.611 ( -9.073 9.073 9.073) 15.715 7.692 ( 1.022 -1.022 -1.022) 1.770 7.692 ( 1.022 -1.022 -1.022) 1.770 8.219 ( 17.469 -17.469 -17.469) 30.257 8.862 ( 2.279 -2.279 -2.279) 3.947 8.918 ( 10.023 -10.023 -10.023) 17.360 8.918 ( 10.023 -10.023 -10.023) 17.360 9.369 ( -1.262 1.262 1.262) 2.186 9.499 ( 8.067 -8.067 -8.067) 13.972 9.770 ( -3.350 3.350 3.350) 5.802 9.770 ( -3.350 3.350 3.350) 5.802 10.105 ( -4.722 4.722 4.722) 8.179 10.105 ( -4.722 4.722 4.722) 8.179 10.977 ( -5.693 5.693 5.693) 9.861 10.977 ( -5.693 5.693 5.693) 9.861 12.579 ( -1.510 1.510 1.510) 2.615 12.579 ( -1.510 1.510 1.510) 2.615 12.742 ( -8.510 8.510 8.510) 14.741 13.838 ( -10.154 10.154 10.154) 17.588 14.272 ( 3.018 -3.018 -3.018) 5.228 14.272 ( 3.018 -3.018 -3.018) 5.228 14.858 ( -0.108 0.108 0.108) 0.187 18.581 ( -9.791 9.791 9.791) 16.958 20.500 ( -2.110 2.110 2.110) 3.654 20.595 ( -4.766 4.766 4.766) 8.254 20.595 ( -4.766 4.766 4.766) 8.254 21.021 ( 12.349 -12.349 -12.349) 21.389 21.515 ( 4.436 -4.436 -4.436) 7.684 21.515 ( 4.436 -4.436 -4.436) 7.684 21.865 ( 1.192 -1.192 -1.192) 2.064 21.865 ( 1.192 -1.192 -1.192) 2.064 24.094 ( 2.868 -2.868 -2.868) 4.968 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -6.538 6.538 6.538) 11.324 2.346 ( -6.538 6.538 6.538) 11.324 3.890 ( 3.949 -3.949 -3.949) 6.839 3.890 ( 3.949 -3.949 -3.949) 6.839 3.895 ( 1.306 -1.306 -1.306) 2.262 4.592 ( -14.507 14.507 14.507) 25.127 5.428 ( -1.202 1.202 1.202) 2.082 5.494 ( -1.322 1.322 1.322) 2.291 5.494 ( -1.322 1.322 1.322) 2.291 5.621 ( -1.411 1.411 1.411) 2.443 5.621 ( -1.411 1.411 1.411) 2.443 5.819 ( 1.416 -1.416 -1.416) 2.453 6.097 ( -2.480 2.480 2.480) 4.296 6.097 ( -2.480 2.480 2.480) 4.296 6.390 ( -0.791 0.791 0.791) 1.370 6.390 ( -0.791 0.791 0.791) 1.370 6.967 ( -11.931 11.931 11.931) 20.665 7.598 ( 17.248 -17.248 -17.248) 29.874 7.708 ( -1.327 1.327 1.327) 2.299 7.708 ( -1.327 1.327 1.327) 2.299 8.632 ( 5.646 -5.646 -5.646) 9.780 8.632 ( 5.646 -5.646 -5.646) 9.780 8.864 ( -1.158 1.158 1.158) 2.006 9.273 ( 4.509 -4.509 -4.509) 7.809 9.400 ( -0.505 0.505 0.505) 0.875 9.846 ( -1.167 1.167 1.167) 2.022 9.846 ( -1.167 1.167 1.167) 2.022 10.217 ( -1.739 1.739 1.739) 3.011 10.217 ( -1.739 1.739 1.739) 3.011 11.127 ( -2.609 2.609 2.609) 4.519 11.127 ( -2.609 2.609 2.609) 4.519 12.617 ( -0.651 0.651 0.651) 1.128 12.617 ( -0.651 0.651 0.651) 1.128 12.947 ( -3.292 3.292 3.292) 5.703 14.082 ( -3.870 3.870 3.870) 6.702 14.194 ( 1.351 -1.351 -1.351) 2.340 14.194 ( 1.351 -1.351 -1.351) 2.340 14.862 ( -0.095 0.095 0.095) 0.164 18.871 ( -5.859 5.859 5.859) 10.148 20.552 ( -0.831 0.831 0.831) 1.439 20.669 ( 6.893 -6.893 -6.893) 11.939 20.740 ( -3.057 3.057 3.057) 5.295 20.740 ( -3.057 3.057 3.057) 5.295 21.365 ( 3.307 -3.307 -3.307) 5.728 21.365 ( 3.307 -3.307 -3.307) 5.728 21.848 ( 0.110 -0.110 -0.110) 0.191 21.848 ( 0.110 -0.110 -0.110) 0.191 24.024 ( 1.129 -1.129 -1.129) 1.955 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 -0.000 42.264) 42.264 0.965 ( 0.000 -0.000 42.264) 42.264 1.385 ( 0.000 -0.000 60.669) 60.669 4.343 ( -0.000 0.000 -6.669) 6.669 4.343 ( -0.000 0.000 -6.669) 6.669 4.521 ( 0.000 -0.000 5.325) 5.325 4.889 ( -0.000 0.000 -0.180) 0.180 5.014 ( 0.000 -0.000 7.079) 7.079 5.014 ( 0.000 -0.000 7.079) 7.079 5.593 ( -0.000 0.000 -3.680) 3.680 5.601 ( 0.000 -0.000 8.000) 8.000 5.612 ( 0.000 -0.000 8.741) 8.741 5.685 ( 0.000 -0.000 4.648) 4.648 5.685 ( 0.000 -0.000 4.648) 4.648 6.112 ( 0.000 -0.000 1.302) 1.302 6.112 ( 0.000 -0.000 1.302) 1.302 6.197 ( 0.000 -0.000 8.495) 8.495 7.821 ( -0.000 0.000 -3.936) 3.936 7.831 ( -0.000 0.000 -3.221) 3.221 8.705 ( -0.000 0.000 -3.060) 3.060 9.308 ( 0.000 -0.000 3.680) 3.680 9.324 ( 0.000 -0.000 0.006) 0.006 9.324 ( 0.000 -0.000 0.006) 0.006 9.492 ( -0.000 0.000 -11.662) 11.662 9.517 ( -0.000 0.000 -5.927) 5.927 9.517 ( -0.000 0.000 -5.927) 5.927 9.873 ( 0.000 -0.000 10.013) 10.013 9.873 ( 0.000 -0.000 10.013) 10.013 9.961 ( -0.000 0.000 -9.850) 9.850 10.569 ( -0.000 0.000 -3.684) 3.684 10.772 ( 0.000 -0.000 13.996) 13.996 12.112 ( 0.000 -0.000 11.503) 11.503 12.554 ( 0.000 -0.000 7.258) 7.258 12.554 ( 0.000 -0.000 7.258) 7.258 13.028 ( 0.000 -0.000 2.776) 2.776 14.437 ( -0.000 0.000 -3.692) 3.692 14.437 ( -0.000 0.000 -3.692) 3.692 14.839 ( -0.000 0.000 -0.007) 0.007 18.105 ( 0.000 -0.000 6.920) 6.920 20.366 ( 0.000 -0.000 3.695) 3.695 20.366 ( 0.000 -0.000 3.695) 3.695 20.366 ( 0.000 -0.000 3.697) 3.697 21.597 ( -0.000 0.000 -3.222) 3.222 21.603 ( -0.000 0.000 -9.977) 9.977 21.719 ( 0.000 -0.000 2.966) 2.966 22.056 ( -0.000 0.000 -2.180) 2.180 22.056 ( -0.000 0.000 -2.180) 2.180 24.237 ( -0.000 0.000 -8.476) 8.476 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -3.570 3.570 40.033) 40.350 1.498 ( -6.286 6.286 36.925) 37.980 2.386 ( -26.043 26.043 48.087) 60.571 4.200 ( 5.455 -5.455 -5.244) 9.329 4.264 ( 1.346 -1.346 -5.609) 5.923 4.516 ( 6.715 -6.715 4.284) 10.418 4.959 ( -7.136 7.136 0.185) 10.094 5.121 ( -3.732 3.732 4.419) 6.883 5.151 ( -5.044 5.044 5.156) 8.801 5.556 ( -0.450 0.450 -3.649) 3.704 5.623 ( 3.998 -3.998 6.548) 8.652 5.747 ( -2.001 2.001 11.488) 11.832 5.781 ( -2.155 2.155 7.273) 7.886 5.856 ( -4.765 4.765 11.294) 13.152 6.144 ( -1.230 1.230 2.310) 2.892 6.149 ( -1.776 1.776 3.289) 4.138 6.346 ( -3.137 3.137 11.642) 12.459 7.754 ( 1.068 -1.068 -5.592) 5.793 7.767 ( 1.389 -1.389 -5.102) 5.467 8.636 ( 2.495 -2.495 -6.004) 6.964 9.158 ( 7.246 -7.246 -16.929) 19.789 9.203 ( 3.291 -3.291 -15.387) 16.075 9.278 ( 4.135 -4.135 -11.612) 13.001 9.346 ( 0.564 -0.564 4.503) 4.573 9.557 ( -4.116 4.116 3.477) 6.780 9.603 ( -7.079 7.079 3.498) 10.605 9.788 ( 3.828 -3.828 -12.451) 13.577 9.953 ( 4.598 -4.598 14.679) 16.054 10.035 ( -0.915 0.915 15.909) 15.962 10.580 ( -5.448 5.448 -4.238) 8.793 10.962 ( -0.222 0.222 18.802) 18.805 12.351 ( -6.708 6.708 13.728) 16.686 12.539 ( 4.435 -4.435 5.799) 8.542 12.632 ( 0.558 -0.558 7.244) 7.286 13.260 ( -13.589 13.589 4.450) 19.726 14.374 ( 1.452 -1.452 -4.366) 4.825 14.383 ( 0.894 -0.894 -4.267) 4.450 14.839 ( -0.597 0.597 -1.242) 1.502 18.250 ( -4.069 4.069 10.603) 12.064 20.425 ( -0.956 0.956 4.869) 5.053 20.440 ( -1.980 1.980 5.623) 6.281 20.442 ( -1.943 1.943 5.629) 6.264 21.404 ( 3.916 -3.916 -17.334) 18.197 21.555 ( -0.142 0.142 -5.098) 5.102 21.740 ( 3.589 -3.589 6.309) 8.097 21.979 ( 3.676 -3.676 -1.498) 5.410 22.001 ( 2.327 -2.327 -2.451) 4.103 24.136 ( -0.820 0.820 -11.624) 11.682 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -6.742 6.742 35.312) 36.577 2.018 ( -6.622 6.622 29.086) 30.557 3.450 ( -26.959 26.959 30.342) 48.727 4.020 ( 5.309 -5.309 -4.919) 8.977 4.166 ( 3.519 -3.519 1.191) 5.118 4.337 ( 11.362 -11.362 2.385) 16.245 5.177 ( -10.595 10.595 0.352) 14.987 5.264 ( -6.827 6.827 -0.696) 9.679 5.318 ( -5.099 5.099 3.854) 8.177 5.534 ( -1.309 1.309 -4.153) 4.547 5.607 ( 3.604 -3.604 6.050) 7.911 5.872 ( 0.648 -0.648 6.405) 6.470 5.974 ( -4.231 4.231 13.436) 14.708 6.022 ( -0.731 0.731 6.698) 6.777 6.235 ( -3.427 3.427 4.958) 6.934 6.310 ( -4.885 4.885 10.341) 12.437 6.581 ( -5.246 5.246 13.043) 15.005 7.669 ( 0.287 -0.287 -5.409) 5.424 7.676 ( 0.737 -0.737 -5.598) 5.694 8.359 ( 12.604 -12.604 -17.674) 25.101 8.859 ( 2.968 -2.968 -9.014) 9.943 8.904 ( 5.552 -5.552 -18.163) 19.787 9.009 ( 6.961 -6.961 -13.147) 16.424 9.387 ( 0.265 -0.265 4.212) 4.229 9.536 ( 5.572 -5.572 -12.644) 14.898 9.695 ( -4.584 4.584 2.623) 6.993 9.835 ( -8.605 8.605 4.151) 12.858 10.008 ( 4.840 -4.840 13.940) 15.530 10.201 ( 0.320 -0.320 9.793) 9.804 10.748 ( -9.986 9.986 3.705) 14.600 11.172 ( 1.236 -1.236 18.871) 18.952 12.473 ( -0.644 0.644 -1.216) 1.519 12.676 ( 1.209 -1.209 3.564) 3.953 12.724 ( -6.362 6.362 16.666) 18.939 13.630 ( -14.477 14.477 2.687) 20.649 14.285 ( 2.301 -2.301 -3.451) 4.743 14.306 ( 2.098 -2.098 -3.148) 4.326 14.837 ( -1.059 1.059 -2.481) 2.897 18.513 ( -7.173 7.173 13.286) 16.715 20.505 ( -1.031 1.031 4.956) 5.166 20.574 ( -3.351 3.351 7.026) 8.475 20.575 ( -3.369 3.369 7.520) 8.902 21.062 ( 7.489 -7.489 -19.907) 22.549 21.477 ( 1.187 -1.187 -7.170) 7.364 21.649 ( 7.455 -7.455 -0.708) 10.566 21.919 ( 2.531 -2.531 -1.546) 3.899 21.926 ( 3.022 -3.022 6.172) 7.507 24.021 ( -1.259 1.259 -12.520) 12.646 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -2.590 2.590 18.692) 19.047 2.461 ( -1.830 1.830 30.373) 30.483 3.857 ( 3.659 -3.659 -6.049) 7.960 3.876 ( -0.643 0.643 -3.916) 4.020 4.126 ( 9.914 -9.914 5.214) 14.958 4.464 ( -14.135 14.135 22.890) 30.391 5.374 ( -6.220 6.220 -0.476) 8.809 5.381 ( -8.005 8.005 -10.074) 15.154 5.464 ( -4.948 4.948 1.794) 7.224 5.512 ( -0.778 0.778 -3.245) 3.426 5.591 ( 2.707 -2.707 3.370) 5.100 5.877 ( 2.979 -2.979 2.881) 5.104 6.097 ( -0.747 0.747 5.210) 5.316 6.216 ( -1.124 1.124 16.497) 16.573 6.364 ( -1.735 1.735 5.393) 5.925 6.472 ( 0.960 -0.960 6.921) 7.053 6.875 ( -8.768 8.768 13.339) 18.212 7.643 ( -2.768 2.768 -3.856) 5.495 7.653 ( -2.935 2.935 -2.815) 5.016 7.774 ( 17.316 -17.316 -20.905) 32.198 8.608 ( 3.339 -3.339 -13.603) 14.399 8.672 ( 5.388 -5.388 -13.408) 15.422 8.838 ( -0.871 0.871 -0.795) 1.466 9.289 ( 4.246 -4.246 -10.092) 11.743 9.421 ( 0.569 -0.569 3.292) 3.389 9.806 ( -3.046 3.046 1.640) 4.609 10.021 ( 5.401 -5.401 15.992) 17.722 10.066 ( -6.791 6.791 -1.630) 9.742 10.235 ( 0.495 -0.495 -1.001) 1.222 11.050 ( -7.375 7.375 12.013) 15.909 11.273 ( 4.934 -4.934 9.511) 11.796 12.511 ( -4.223 4.223 -0.875) 6.036 12.645 ( 1.693 -1.693 -3.692) 4.400 13.003 ( -1.927 1.927 14.443) 14.698 13.905 ( -10.097 10.097 -4.300) 14.912 14.212 ( 1.758 -1.758 -0.727) 2.590 14.235 ( 1.852 -1.852 -1.035) 2.816 14.836 ( -1.473 1.473 -2.573) 3.311 18.823 ( -6.380 6.380 11.661) 14.744 20.569 ( -0.034 0.034 3.919) 3.920 20.684 ( 6.013 -6.013 -16.626) 18.674 20.728 ( -2.921 2.921 6.284) 7.520 20.743 ( -2.961 2.961 8.475) 9.453 21.357 ( 1.813 -1.813 -6.231) 6.738 21.443 ( 7.063 -7.063 -4.536) 10.970 21.864 ( 1.189 -1.189 -1.071) 1.994 21.949 ( 3.759 -3.759 10.197) 11.499 23.930 ( -2.921 2.921 -11.475) 12.196 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 7.685 -7.685 4.027) 11.591 2.655 ( 11.361 -11.361 20.680) 26.188 3.770 ( -1.565 1.565 -2.712) 3.500 3.879 ( -2.357 2.357 3.798) 5.054 4.041 ( 4.734 -4.734 8.417) 10.755 4.721 ( 5.364 -5.364 -3.386) 8.307 5.361 ( -6.341 6.341 -19.052) 21.057 5.449 ( -0.838 0.838 0.420) 1.258 5.512 ( 2.399 -2.399 0.249) 3.401 5.552 ( -1.263 1.263 4.592) 4.927 5.592 ( -2.557 2.557 -2.269) 4.269 5.833 ( 2.117 -2.117 1.053) 3.174 6.149 ( 1.362 -1.362 2.426) 3.098 6.267 ( 7.519 -7.519 6.398) 12.410 6.427 ( 5.084 -5.084 0.331) 7.198 6.474 ( 0.389 -0.389 9.219) 9.235 7.127 ( 10.110 -10.110 -5.036) 15.158 7.403 ( -12.218 12.218 7.866) 18.985 7.671 ( -2.019 2.019 -4.703) 5.502 7.673 ( -1.338 1.338 -4.627) 4.999 8.509 ( -3.144 3.144 -6.330) 7.736 8.548 ( -5.888 5.888 -0.136) 8.328 8.855 ( -0.211 0.211 -2.075) 2.096 9.195 ( -3.463 3.463 -1.893) 5.251 9.430 ( 1.373 -1.373 2.106) 2.864 9.860 ( -0.411 0.411 0.799) 0.988 10.013 ( 8.029 -8.029 12.118) 16.606 10.172 ( 0.998 -0.998 -6.801) 6.946 10.193 ( -4.186 4.186 -0.747) 5.967 11.154 ( 7.243 -7.243 -5.251) 11.510 11.278 ( 0.902 -0.902 13.782) 13.841 12.531 ( 0.476 -0.476 -10.937) 10.958 12.626 ( -3.576 3.576 4.053) 6.481 13.094 ( 5.830 -5.830 8.709) 11.993 13.977 ( -3.896 3.896 -9.964) 11.386 14.202 ( -0.128 0.128 2.144) 2.152 14.203 ( 0.331 -0.331 -0.651) 0.802 14.842 ( -1.211 1.211 -1.926) 2.578 18.944 ( 3.693 -3.693 0.713) 5.271 20.543 ( -5.714 5.714 -3.860) 8.955 20.587 ( 1.565 -1.565 2.247) 3.154 20.779 ( 2.350 -2.350 -0.188) 3.329 20.835 ( 3.526 -3.526 5.250) 7.240 21.310 ( -0.584 0.584 -2.420) 2.557 21.334 ( -3.201 3.201 1.711) 4.840 21.833 ( 0.351 -0.351 -1.757) 1.826 21.975 ( 4.531 -4.531 11.052) 12.775 23.906 ( -5.227 5.227 -8.926) 11.590 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 17.020 -17.020 -6.605) 24.960 2.439 ( 22.665 -22.665 12.161) 34.283 3.860 ( -6.438 6.438 0.514) 9.119 3.928 ( 7.266 -7.266 -13.707) 17.131 4.086 ( 0.001 -0.001 8.208) 8.208 4.344 ( 13.496 -13.496 6.520) 20.169 5.235 ( -1.864 1.864 -20.850) 21.016 5.400 ( 4.678 -4.678 -1.402) 6.763 5.448 ( 2.471 -2.471 -1.633) 3.857 5.596 ( -0.103 0.103 -2.050) 2.055 5.598 ( 1.865 -1.865 4.506) 5.221 5.822 ( -0.630 0.630 -1.781) 1.991 6.058 ( 6.416 -6.416 -1.693) 9.230 6.141 ( 7.660 -7.660 3.873) 11.504 6.307 ( 3.940 -3.940 -3.413) 6.534 6.429 ( 7.111 -7.111 -2.192) 10.293 6.800 ( 12.188 -12.188 -0.754) 17.253 7.644 ( -1.887 1.887 -3.689) 4.553 7.653 ( -1.838 1.838 -2.350) 3.504 7.977 ( -20.256 20.256 14.843) 32.264 8.671 ( -12.776 12.776 -0.913) 18.091 8.802 ( -11.253 11.253 6.688) 17.263 8.832 ( -1.214 1.214 -1.025) 2.000 9.366 ( -9.221 9.221 3.384) 13.473 9.408 ( 2.146 -2.146 1.059) 3.215 9.838 ( 2.798 -2.798 -0.190) 3.962 9.942 ( 9.284 -9.284 9.764) 16.363 10.048 ( 2.179 -2.179 -8.406) 8.953 10.214 ( 2.041 -2.041 -0.697) 2.969 10.887 ( 5.363 -5.363 -13.963) 15.890 11.286 ( 10.269 -10.269 9.994) 17.629 12.422 ( -2.660 2.660 -11.484) 12.085 12.725 ( 1.155 -1.155 7.735) 7.905 12.942 ( 12.236 -12.236 1.518) 17.371 13.850 ( 3.569 -3.569 -13.896) 14.784 14.219 ( -2.302 2.302 0.369) 3.277 14.258 ( -2.050 2.050 3.063) 4.217 14.847 ( -0.732 0.732 -0.995) 1.436 18.719 ( 10.846 -10.846 -6.476) 16.650 20.551 ( 3.028 -3.028 0.706) 4.340 20.658 ( 5.219 -5.219 -3.477) 8.160 20.714 ( 7.849 -7.849 0.057) 11.100 20.808 ( -14.624 14.624 4.659) 21.200 21.400 ( -5.898 5.898 1.079) 8.411 21.500 ( -5.818 5.818 6.776) 10.659 21.806 ( -0.439 0.439 -3.107) 3.168 21.997 ( 4.101 -4.101 10.373) 11.884 23.963 ( -6.969 6.969 -5.598) 11.334 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 21.708 -21.708 -8.503) 31.855 1.976 ( 28.230 -28.230 7.950) 40.707 3.124 ( 34.390 -34.390 -22.972) 53.787 4.032 ( -7.673 7.673 1.375) 10.938 4.195 ( -3.137 3.137 3.688) 5.769 4.447 ( 0.809 -0.809 17.283) 17.321 5.024 ( -0.451 0.451 -18.298) 18.309 5.253 ( 5.908 -5.908 -3.015) 8.883 5.326 ( 6.725 -6.725 -1.297) 9.599 5.583 ( 0.261 -0.261 0.940) 1.009 5.597 ( 2.126 -2.126 4.037) 5.033 5.776 ( 2.065 -2.065 -3.916) 4.884 5.862 ( 7.371 -7.371 -4.781) 11.468 6.018 ( 7.924 -7.924 3.041) 11.612 6.195 ( 2.920 -2.920 -1.806) 4.507 6.216 ( 5.535 -5.535 -5.016) 9.297 6.522 ( 12.254 -12.254 -0.149) 17.330 7.698 ( -4.036 4.036 -0.025) 5.708 7.711 ( -3.623 3.623 0.501) 5.148 8.488 ( -12.165 12.165 5.921) 18.194 8.935 ( -10.423 10.423 4.154) 15.314 8.998 ( -13.599 13.599 -0.228) 19.233 9.122 ( -10.483 10.483 4.862) 15.602 9.364 ( 2.414 -2.414 0.438) 3.441 9.626 ( -10.109 10.109 3.084) 14.626 9.726 ( 5.947 -5.947 -1.951) 8.634 9.811 ( 11.054 -11.054 6.688) 17.003 9.915 ( 2.649 -2.649 -4.654) 5.975 10.079 ( 6.745 -6.745 -3.611) 10.200 10.679 ( 0.951 -0.951 -9.173) 9.271 11.085 ( 13.155 -13.155 3.762) 18.981 12.396 ( -3.292 3.292 -5.827) 7.458 12.623 ( 14.456 -14.456 -2.469) 20.592 12.739 ( 5.813 -5.813 7.862) 11.376 13.545 ( 9.189 -9.189 -12.261) 17.867 14.301 ( -4.064 4.064 0.446) 5.765 14.345 ( -2.890 2.890 2.004) 4.552 14.851 ( -0.200 0.200 -0.277) 0.397 18.410 ( 10.096 -10.096 -4.621) 15.007 20.477 ( 3.672 -3.672 -0.019) 5.193 20.509 ( 4.728 -4.728 -2.448) 7.120 20.543 ( 6.574 -6.574 -0.783) 9.330 21.196 ( -14.724 14.724 3.421) 21.102 21.532 ( -4.532 4.532 0.632) 6.440 21.668 ( -0.796 0.796 5.630) 5.742 21.814 ( -5.167 5.167 -3.103) 7.939 22.027 ( 1.988 -1.988 7.098) 7.635 24.079 ( -7.116 7.116 -2.397) 10.345 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 23.884 -23.884 0.000) 33.777 1.370 ( 30.232 -30.232 0.000) 42.755 2.092 ( 43.498 -43.498 0.000) 61.515 4.221 ( -7.934 7.934 0.000) 11.221 4.294 ( -4.304 4.304 0.000) 6.087 4.517 ( 2.098 -2.098 0.000) 2.967 4.922 ( 0.045 -0.045 0.000) 0.063 5.093 ( 6.411 -6.411 0.000) 9.067 5.146 ( 8.228 -8.228 0.000) 11.637 5.587 ( 1.428 -1.428 0.000) 2.020 5.604 ( -0.851 0.851 0.000) 1.203 5.665 ( 6.378 -6.378 0.000) 9.020 5.686 ( 2.491 -2.491 0.000) 3.522 5.826 ( 9.320 -9.320 0.000) 13.181 6.125 ( 1.417 -1.417 0.000) 2.004 6.136 ( 1.704 -1.704 0.000) 2.410 6.284 ( 8.385 -8.385 0.000) 11.858 7.787 ( -3.368 3.368 0.000) 4.763 7.795 ( -3.116 3.116 0.000) 4.406 8.667 ( -3.740 3.740 0.000) 5.289 9.266 ( -9.645 9.645 0.000) 13.640 9.275 ( -13.696 13.696 0.000) 19.369 9.316 ( 2.018 -2.018 0.000) 2.854 9.327 ( -4.174 4.174 0.000) 5.903 9.585 ( 3.636 -3.636 0.000) 5.143 9.605 ( 8.527 -8.527 0.000) 12.058 9.833 ( 2.408 -2.408 0.000) 3.405 9.860 ( -8.647 8.647 0.000) 12.228 9.916 ( 5.564 -5.564 0.000) 7.869 10.622 ( 0.226 -0.226 0.000) 0.320 10.839 ( 10.046 -10.046 0.000) 14.208 12.291 ( 12.684 -12.684 0.000) 17.938 12.424 ( -1.929 1.929 0.000) 2.727 12.643 ( 6.855 -6.855 0.000) 9.694 13.247 ( 9.750 -9.750 0.000) 13.789 14.392 ( -3.665 3.665 0.000) 5.183 14.419 ( -2.545 2.545 0.000) 3.599 14.848 ( 0.337 -0.337 0.000) 0.477 18.191 ( 7.077 -7.077 0.000) 10.009 20.399 ( 3.130 -3.130 0.000) 4.426 20.403 ( 3.385 -3.385 0.000) 4.788 20.416 ( 4.254 -4.254 0.000) 6.016 21.501 ( -10.327 10.327 0.000) 14.605 21.614 ( -2.796 2.796 0.000) 3.955 21.670 ( 1.497 -1.497 0.000) 2.117 21.944 ( -5.886 5.886 0.000) 8.324 22.053 ( -0.313 0.313 0.000) 0.442 24.209 ( -5.405 5.405 0.000) 7.644 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.000 -0.000 37.734) 37.734 1.862 ( 0.000 -0.000 37.734) 37.734 2.674 ( 0.000 -0.000 54.454) 54.454 4.220 ( -0.000 0.000 -4.656) 4.656 4.220 ( -0.000 0.000 -4.656) 4.656 4.651 ( 0.000 -0.000 5.537) 5.537 4.882 ( -0.000 0.000 -0.396) 0.396 5.118 ( 0.000 -0.000 2.516) 2.516 5.118 ( 0.000 -0.000 2.516) 2.516 5.500 ( -0.000 0.000 -4.263) 4.263 5.850 ( 0.000 -0.000 9.458) 9.458 5.850 ( 0.000 -0.000 9.458) 9.458 5.872 ( 0.000 -0.000 16.039) 16.039 5.891 ( 0.000 -0.000 15.854) 15.854 6.163 ( 0.000 -0.000 3.481) 3.481 6.163 ( 0.000 -0.000 3.481) 3.481 6.456 ( 0.000 -0.000 14.237) 14.237 7.688 ( -0.000 0.000 -8.013) 8.013 7.709 ( -0.000 0.000 -7.985) 7.985 8.589 ( -0.000 0.000 -8.186) 8.186 9.037 ( -0.000 0.000 -20.492) 20.492 9.037 ( -0.000 0.000 -20.492) 20.492 9.155 ( -0.000 0.000 -16.716) 16.716 9.427 ( 0.000 -0.000 6.828) 6.828 9.540 ( 0.000 -0.000 3.121) 3.121 9.540 ( 0.000 -0.000 3.121) 3.121 9.672 ( -0.000 0.000 -15.230) 15.230 10.251 ( 0.000 -0.000 22.985) 22.985 10.251 ( 0.000 -0.000 22.985) 22.985 10.450 ( -0.000 0.000 -6.847) 6.847 11.192 ( 0.000 -0.000 22.507) 22.507 12.467 ( 0.000 -0.000 19.596) 19.596 12.703 ( 0.000 -0.000 4.010) 4.010 12.703 ( 0.000 -0.000 4.010) 4.010 13.074 ( 0.000 -0.000 0.533) 0.533 14.344 ( -0.000 0.000 -3.719) 3.719 14.344 ( -0.000 0.000 -3.719) 3.719 14.799 ( -0.000 0.000 -4.463) 4.463 18.352 ( 0.000 -0.000 15.397) 15.397 20.486 ( 0.000 -0.000 6.939) 6.939 20.487 ( 0.000 -0.000 7.019) 7.019 20.487 ( 0.000 -0.000 7.019) 7.019 21.228 ( -0.000 0.000 -21.807) 21.807 21.492 ( -0.000 0.000 -6.157) 6.157 21.888 ( 0.000 -0.000 10.901) 10.901 21.993 ( -0.000 0.000 -3.302) 3.302 21.993 ( -0.000 0.000 -3.302) 3.302 23.966 ( -0.000 0.000 -15.469) 15.469 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -1.626 1.626 32.664) 32.745 2.309 ( -3.479 3.479 37.107) 37.432 3.392 ( -11.588 11.588 40.283) 43.489 4.094 ( 5.440 -5.440 -5.057) 9.207 4.194 ( -2.067 2.067 -0.757) 3.020 4.608 ( 8.739 -8.739 3.963) 12.979 4.958 ( -7.778 7.778 -0.498) 11.011 5.151 ( -1.255 1.255 -0.788) 1.942 5.223 ( -5.668 5.668 1.943) 8.248 5.455 ( -0.691 0.691 -4.855) 4.952 5.836 ( 7.175 -7.175 11.449) 15.299 5.969 ( 0.110 -0.110 9.269) 9.270 6.097 ( -0.307 0.307 9.175) 9.185 6.099 ( -1.720 1.720 18.355) 18.515 6.229 ( -2.195 2.195 5.588) 6.392 6.302 ( -6.703 6.703 11.354) 14.791 6.655 ( -2.484 2.484 15.538) 15.931 7.587 ( -0.120 0.120 -9.363) 9.364 7.600 ( 0.296 -0.296 -10.020) 10.028 8.388 ( 7.507 -7.507 -17.459) 20.433 8.766 ( 2.384 -2.384 -22.025) 22.282 8.769 ( 1.516 -1.516 -17.840) 17.968 8.957 ( 2.432 -2.432 -12.964) 13.412 9.468 ( 2.525 -2.525 -15.445) 15.853 9.472 ( 1.933 -1.933 6.308) 6.875 9.631 ( -3.966 3.966 3.284) 6.499 9.652 ( -6.892 6.892 1.233) 9.825 10.307 ( 3.164 -3.164 -1.234) 4.641 10.426 ( 8.070 -8.070 25.246) 27.706 10.647 ( -8.437 8.437 18.347) 21.885 11.438 ( 1.607 -1.607 22.486) 22.600 12.536 ( 6.807 -6.807 -0.562) 9.643 12.709 ( 0.821 -0.821 -1.957) 2.276 12.810 ( -4.835 4.835 19.900) 21.041 13.289 ( -14.853 14.853 -2.340) 21.135 14.297 ( 1.347 -1.347 -1.824) 2.637 14.305 ( 0.762 -0.762 -2.116) 2.374 14.748 ( -1.692 1.692 -7.673) 8.037 18.580 ( -2.954 2.954 19.003) 19.457 20.563 ( 0.036 -0.036 7.283) 7.283 20.598 ( -2.328 2.328 8.187) 8.824 20.601 ( -1.973 1.973 8.381) 8.833 20.929 ( 3.232 -3.232 -24.681) 25.101 21.412 ( 0.405 -0.405 -7.578) 7.600 21.826 ( 8.279 -8.279 -0.663) 11.727 21.938 ( 1.439 -1.439 -3.013) 3.636 22.064 ( -0.406 0.406 11.198) 11.213 23.802 ( -2.041 2.041 -17.824) 18.056 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 0.408 -0.408 24.206) 24.213 2.820 ( -3.615 3.615 37.822) 38.166 3.823 ( -2.186 2.186 6.037) 6.783 3.901 ( 5.729 -5.729 -6.108) 10.146 4.423 ( 10.890 -10.890 5.024) 16.199 4.440 ( -11.006 11.006 17.372) 23.325 5.114 ( -1.265 1.265 -11.676) 11.812 5.158 ( -10.172 10.172 -1.834) 14.501 5.366 ( -5.172 5.172 0.992) 7.382 5.453 ( -2.897 2.897 -1.729) 4.447 5.785 ( 7.547 -7.547 8.381) 13.570 6.005 ( 3.923 -3.923 5.802) 8.028 6.170 ( 0.731 -0.731 7.272) 7.345 6.365 ( -2.736 2.736 19.097) 19.485 6.403 ( -4.133 4.133 10.286) 11.831 6.560 ( -2.114 2.114 10.768) 11.175 6.884 ( -3.390 3.390 13.301) 14.139 7.507 ( -2.631 2.631 -9.534) 10.235 7.521 ( -3.391 3.391 -7.922) 9.261 7.892 ( 14.537 -14.537 -22.050) 30.148 8.484 ( 1.555 -1.555 -18.000) 18.133 8.562 ( 0.892 -0.892 -18.277) 18.320 8.819 ( 0.842 -0.842 -2.722) 2.971 9.238 ( 3.000 -3.000 -13.276) 13.937 9.495 ( 1.707 -1.707 5.015) 5.566 9.756 ( -3.595 3.595 3.197) 6.005 9.841 ( -9.145 9.145 -0.648) 12.949 10.214 ( 1.280 -1.280 -6.272) 6.528 10.477 ( 11.609 -11.609 24.135) 29.190 11.065 ( -8.133 8.133 21.513) 24.394 11.534 ( 8.275 -8.275 10.409) 15.662 12.444 ( -1.251 1.251 0.026) 1.770 12.613 ( 2.170 -2.170 -9.509) 9.992 13.144 ( -3.315 3.315 19.977) 20.520 13.568 ( -13.773 13.773 -6.806) 20.633 14.252 ( 1.803 -1.803 0.467) 2.593 14.253 ( 1.804 -1.804 -2.417) 3.514 14.720 ( -3.883 3.883 -7.777) 9.520 18.880 ( -3.686 3.686 19.362) 20.052 20.565 ( 3.794 -3.794 -23.834) 24.430 20.634 ( 0.640 -0.640 6.318) 6.382 20.749 ( -2.439 2.439 8.148) 8.848 20.766 ( -3.896 3.896 8.962) 10.520 21.308 ( 0.812 -0.812 -7.731) 7.816 21.592 ( 10.030 -10.030 -3.472) 14.603 21.875 ( 1.414 -1.414 -2.253) 3.013 22.185 ( 3.274 -3.274 15.646) 16.317 23.671 ( -4.546 4.546 -18.152) 19.257 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( 7.649 -7.649 11.449) 15.751 3.216 ( 8.187 -8.187 35.333) 37.181 3.746 ( 2.033 -2.033 -3.537) 4.558 3.859 ( -1.923 1.923 1.628) 3.170 4.272 ( 8.057 -8.057 6.523) 13.130 4.705 ( -2.776 2.776 -10.382) 11.099 5.038 ( -4.520 4.520 -7.125) 9.572 5.340 ( -7.832 7.832 -2.021) 11.259 5.465 ( -3.508 3.508 -0.729) 5.014 5.538 ( -4.069 4.069 2.333) 6.209 5.684 ( 7.524 -7.524 3.855) 11.318 5.945 ( 5.512 -5.512 2.783) 8.277 6.223 ( 1.531 -1.531 5.288) 5.714 6.509 ( 5.890 -5.890 9.310) 12.493 6.583 ( 6.264 -6.264 3.200) 9.419 6.612 ( -0.078 0.078 14.338) 14.338 7.164 ( -11.713 11.713 11.003) 19.886 7.352 ( 12.481 -12.481 -14.468) 22.822 7.519 ( -4.967 4.967 -7.233) 10.083 7.546 ( -4.468 4.468 -6.375) 8.976 8.357 ( -0.634 0.634 -13.490) 13.520 8.378 ( -5.762 5.762 -6.219) 10.251 8.822 ( -0.836 0.836 -0.758) 1.405 9.089 ( -1.479 1.479 -6.891) 7.201 9.502 ( 2.058 -2.058 3.484) 4.540 9.852 ( -1.837 1.837 2.761) 3.791 10.023 ( -7.778 7.778 -1.400) 11.088 10.111 ( 0.855 -0.855 -7.846) 7.939 10.462 ( 12.577 -12.577 21.910) 28.221 11.299 ( 12.123 -12.123 -8.332) 19.062 11.449 ( -3.905 3.905 21.451) 22.150 12.407 ( 2.663 -2.663 -16.490) 16.914 12.584 ( -5.625 5.625 7.380) 10.851 13.341 ( 3.833 -3.833 14.053) 15.062 13.728 ( -8.280 8.280 -9.067) 14.809 14.182 ( 0.433 -0.433 -4.217) 4.261 14.233 ( 0.918 -0.918 1.797) 2.217 14.746 ( -4.319 4.319 -4.688) 7.699 19.081 ( 3.479 -3.479 10.580) 11.668 20.331 ( -4.505 4.505 -13.641) 15.056 20.666 ( 1.992 -1.992 4.483) 5.295 20.836 ( 1.549 -1.549 2.408) 3.255 20.950 ( -2.295 2.295 9.349) 9.896 21.261 ( -3.187 3.187 -1.960) 4.915 21.330 ( 7.708 -7.708 -5.545) 12.230 21.826 ( 0.928 -0.928 -1.933) 2.336 22.253 ( 6.313 -6.313 15.210) 17.636 23.620 ( -7.762 7.762 -14.821) 18.444 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 16.678 -16.678 0.668) 23.596 3.147 ( 23.367 -23.367 18.781) 38.010 3.753 ( -3.580 3.580 0.295) 5.072 3.939 ( 1.857 -1.857 -1.922) 3.254 4.207 ( 3.845 -3.845 4.866) 7.296 4.563 ( -1.517 1.517 -5.039) 5.477 4.990 ( 2.382 -2.382 -11.307) 11.798 5.454 ( -2.448 2.448 0.729) 3.538 5.498 ( -0.142 0.142 -2.159) 2.168 5.551 ( 4.672 -4.672 -0.424) 6.621 5.661 ( -3.084 3.084 3.899) 5.850 5.831 ( 5.086 -5.086 -1.102) 7.277 6.189 ( 4.899 -4.899 0.921) 6.989 6.394 ( 9.949 -9.949 6.144) 15.353 6.422 ( 8.116 -8.116 -0.357) 11.484 6.572 ( 8.567 -8.567 -3.363) 12.574 7.073 ( 9.324 -9.324 3.635) 13.677 7.525 ( -3.696 3.696 -6.514) 8.351 7.564 ( -3.047 3.047 -3.377) 5.474 7.656 ( -19.982 19.982 8.775) 29.589 8.371 ( -9.967 9.967 -4.892) 14.921 8.578 ( -12.436 12.436 1.431) 17.645 8.801 ( 0.125 -0.125 -1.767) 1.776 9.182 ( -8.601 8.601 0.083) 12.164 9.478 ( 2.607 -2.607 1.622) 4.028 9.892 ( 1.060 -1.060 2.394) 2.825 10.005 ( 1.215 -1.215 -6.603) 6.823 10.139 ( -3.143 3.143 -0.359) 4.460 10.407 ( 12.906 -12.906 17.891) 25.558 10.892 ( 9.849 -9.849 -16.270) 21.417 11.642 ( 8.192 -8.192 16.108) 19.842 12.203 ( -3.503 3.503 -15.557) 16.327 12.785 ( -3.832 3.832 7.416) 9.185 13.260 ( 12.125 -12.125 4.453) 17.716 13.738 ( -1.574 1.574 -8.514) 8.800 14.167 ( -1.961 1.961 -1.582) 3.192 14.251 ( -0.804 0.804 1.521) 1.900 14.793 ( -2.911 2.911 -1.703) 4.454 18.934 ( 12.161 -12.161 -0.740) 17.214 20.494 ( -14.908 14.908 -0.878) 21.102 20.644 ( 3.431 -3.431 2.446) 5.434 20.743 ( 5.217 -5.217 -2.232) 7.708 20.936 ( 10.167 -10.167 2.905) 14.668 21.268 ( -5.953 5.953 -1.187) 8.503 21.402 ( -7.510 7.510 2.847) 10.996 21.785 ( 0.971 -0.971 -1.826) 2.285 22.239 ( 7.053 -7.053 9.085) 13.492 23.693 ( -9.788 9.788 -7.419) 15.706 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 21.267 -21.267 0.000) 30.076 2.670 ( 27.782 -27.782 0.000) 39.290 3.624 ( 20.943 -20.943 0.000) 29.617 3.874 ( -6.592 6.592 0.000) 9.323 4.191 ( 0.314 -0.314 0.000) 0.445 4.708 ( 8.543 -8.543 0.000) 12.082 4.766 ( -7.801 7.801 0.000) 11.033 5.377 ( 6.513 -6.513 0.000) 9.211 5.435 ( 3.594 -3.594 0.000) 5.083 5.562 ( -2.096 2.096 0.000) 2.965 5.700 ( 4.278 -4.278 0.000) 6.051 5.756 ( -1.543 1.543 0.000) 2.182 6.033 ( 8.757 -8.757 0.000) 12.385 6.236 ( 8.505 -8.505 0.000) 12.028 6.267 ( 4.934 -4.934 0.000) 6.978 6.325 ( 8.494 -8.494 0.000) 12.013 6.834 ( 13.968 -13.968 0.000) 19.754 7.592 ( -4.938 4.938 0.000) 6.984 7.626 ( -3.812 3.812 0.000) 5.391 8.167 ( -19.685 19.685 0.000) 27.839 8.638 ( -15.072 15.072 0.000) 21.315 8.822 ( -3.315 3.315 0.000) 4.688 8.883 ( -12.970 12.970 0.000) 18.343 9.407 ( -10.629 10.629 0.000) 15.032 9.426 ( 2.750 -2.750 0.000) 3.889 9.839 ( 4.628 -4.628 0.000) 6.546 9.936 ( 1.576 -1.576 0.000) 2.229 10.149 ( 2.491 -2.491 0.000) 3.523 10.188 ( 15.531 -15.531 0.000) 21.964 10.649 ( 2.486 -2.486 0.000) 3.516 11.433 ( 15.024 -15.024 0.000) 21.248 12.254 ( -6.077 6.077 0.000) 8.595 12.870 ( 0.971 -0.971 0.000) 1.374 12.960 ( 15.572 -15.572 0.000) 22.023 13.635 ( 5.249 -5.249 0.000) 7.423 14.220 ( -3.231 3.231 0.000) 4.569 14.297 ( -2.310 2.310 0.000) 3.266 14.833 ( -1.366 1.366 0.000) 1.932 18.638 ( 12.466 -12.466 0.000) 17.630 20.572 ( 4.177 -4.177 0.000) 5.907 20.605 ( 5.365 -5.365 0.000) 7.587 20.719 ( 9.364 -9.364 0.000) 13.243 20.860 ( -16.684 16.684 0.000) 23.595 21.414 ( -6.354 6.354 0.000) 8.986 21.607 ( -8.496 8.496 0.000) 12.015 21.743 ( 1.530 -1.530 0.000) 2.164 22.151 ( 5.089 -5.089 0.000) 7.197 23.873 ( -9.383 9.383 0.000) 13.269 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 0.000 -0.000 30.420) 30.420 2.626 ( 0.000 -0.000 30.420) 30.420 3.787 ( 0.000 -0.000 44.795) 44.795 4.097 ( -0.000 0.000 -7.319) 7.319 4.097 ( -0.000 0.000 -7.319) 7.319 4.752 ( 0.000 -0.000 3.543) 3.543 4.870 ( -0.000 0.000 -0.714) 0.714 5.163 ( 0.000 -0.000 1.977) 1.977 5.163 ( 0.000 -0.000 1.977) 1.977 5.393 ( -0.000 0.000 -6.180) 6.180 6.074 ( 0.000 -0.000 10.205) 10.205 6.074 ( 0.000 -0.000 10.205) 10.205 6.265 ( 0.000 -0.000 5.308) 5.308 6.265 ( 0.000 -0.000 5.308) 5.308 6.286 ( 0.000 -0.000 20.219) 20.219 6.291 ( 0.000 -0.000 19.265) 19.265 6.816 ( 0.000 -0.000 17.926) 17.926 7.463 ( -0.000 0.000 -12.261) 12.261 7.471 ( -0.000 0.000 -13.365) 13.365 8.279 ( -0.000 0.000 -20.055) 20.055 8.537 ( -0.000 0.000 -22.776) 22.776 8.537 ( -0.000 0.000 -22.776) 22.776 8.868 ( -0.000 0.000 -7.001) 7.001 9.318 ( -0.000 0.000 -15.742) 15.742 9.591 ( 0.000 -0.000 1.567) 1.567 9.591 ( 0.000 -0.000 1.567) 1.567 9.606 ( 0.000 -0.000 9.068) 9.068 10.270 ( -0.000 0.000 -9.098) 9.098 10.817 ( 0.000 -0.000 25.946) 25.946 10.817 ( 0.000 -0.000 25.946) 25.946 11.726 ( 0.000 -0.000 24.388) 24.388 12.665 ( -0.000 0.000 -7.675) 7.675 12.665 ( -0.000 0.000 -7.675) 7.675 12.852 ( 0.000 -0.000 4.296) 4.296 13.125 ( 0.000 -0.000 13.698) 13.698 14.302 ( 0.000 -0.000 0.034) 0.034 14.302 ( 0.000 -0.000 0.034) 0.034 14.606 ( -0.000 0.000 -13.356) 13.356 18.790 ( 0.000 -0.000 23.576) 23.576 20.661 ( 0.000 -0.000 7.928) 7.928 20.661 ( 0.000 -0.000 7.928) 7.928 20.669 ( 0.000 -0.000 9.263) 9.263 20.670 ( -0.000 0.000 -27.504) 27.504 21.327 ( -0.000 0.000 -8.522) 8.522 21.918 ( -0.000 0.000 -3.195) 3.195 21.918 ( -0.000 0.000 -3.195) 3.195 22.196 ( 0.000 -0.000 16.588) 16.588 23.565 ( -0.000 0.000 -20.058) 20.058 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( 1.483 -1.483 23.854) 23.946 3.040 ( -8.184 8.184 27.461) 29.801 3.943 ( 4.629 -4.629 -8.579) 10.791 3.947 ( 3.558 -3.558 2.320) 5.540 4.369 ( -8.577 8.577 21.789) 24.938 4.691 ( 8.236 -8.236 3.243) 12.090 4.935 ( -7.216 7.216 -1.294) 10.286 5.104 ( 5.732 -5.732 -3.988) 9.034 5.259 ( -5.187 5.187 1.281) 7.447 5.350 ( -3.359 3.359 -4.296) 6.404 6.072 ( 8.493 -8.493 8.388) 14.650 6.159 ( 2.892 -2.892 6.866) 7.992 6.283 ( 1.601 -1.601 7.823) 8.144 6.384 ( -5.699 5.699 8.219) 11.511 6.532 ( -1.891 1.891 19.309) 19.493 6.618 ( -5.398 5.398 15.655) 17.417 7.025 ( 0.335 -0.335 17.304) 17.311 7.323 ( -1.635 1.635 -14.420) 14.605 7.337 ( -2.328 2.328 -13.015) 13.425 7.917 ( 9.336 -9.336 -22.369) 25.975 8.294 ( 0.167 -0.167 -18.276) 18.278 8.330 ( -1.933 1.933 -19.299) 19.492 8.814 ( 0.644 -0.644 -0.787) 1.204 9.134 ( 1.355 -1.355 -13.655) 13.789 9.586 ( 1.503 -1.503 2.957) 3.642 9.671 ( -5.596 5.596 0.534) 7.932 9.740 ( -2.258 2.258 7.245) 7.917 10.152 ( 0.960 -0.960 -9.260) 9.359 10.993 ( 8.538 -8.538 23.802) 26.689 11.160 ( -5.591 5.591 22.739) 24.074 11.870 ( 10.545 -10.545 12.393) 19.390 12.446 ( 2.605 -2.605 -3.304) 4.948 12.535 ( 1.817 -1.817 -12.136) 12.405 13.066 ( -15.444 15.444 -7.531) 23.103 13.396 ( -3.122 3.122 22.171) 22.606 14.268 ( 2.670 -2.670 -3.886) 5.419 14.296 ( 1.162 -1.162 1.090) 1.972 14.501 ( -5.163 5.163 -12.389) 14.381 19.083 ( -1.081 1.081 25.523) 25.569 20.334 ( 1.695 -1.695 -28.046) 28.148 20.729 ( 0.954 -0.954 6.753) 6.886 20.776 ( -2.839 2.839 6.803) 7.899 20.799 ( -1.643 1.643 9.110) 9.401 21.224 ( 0.198 -0.198 -9.111) 9.116 21.779 ( 8.498 -8.498 -2.373) 12.250 21.875 ( 0.898 -0.898 -2.419) 2.732 22.409 ( -0.301 0.301 18.528) 18.533 23.363 ( -2.774 2.774 -21.063) 21.425 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( 6.516 -6.516 11.746) 14.930 3.573 ( -11.951 11.951 25.633) 30.704 3.761 ( 3.406 -3.406 -5.144) 7.047 3.907 ( 2.948 -2.948 2.988) 5.129 4.494 ( 5.685 -5.685 -13.441) 15.663 4.522 ( 9.251 -9.251 2.868) 13.393 5.002 ( -1.173 1.173 3.462) 3.839 5.115 ( -9.582 9.582 -1.398) 13.623 5.378 ( -4.405 4.405 0.229) 6.234 5.435 ( -5.724 5.724 -0.368) 8.103 5.928 ( 9.872 -9.872 3.614) 14.421 6.109 ( 5.739 -5.739 2.804) 8.587 6.324 ( 1.955 -1.955 4.951) 5.671 6.647 ( -5.825 5.825 9.497) 12.572 6.758 ( 4.655 -4.655 6.132) 8.996 6.783 ( -1.019 1.019 17.304) 17.363 7.073 ( 1.223 -1.223 -2.523) 3.059 7.302 ( -3.492 3.492 -5.048) 7.062 7.335 ( -7.649 7.649 -6.991) 12.880 7.482 ( 8.425 -8.425 -10.984) 16.205 8.181 ( -4.176 4.176 -7.566) 9.598 8.185 ( -1.451 1.451 -12.148) 12.321 8.822 ( 0.213 -0.213 2.594) 2.611 8.982 ( -0.115 0.115 -8.750) 8.751 9.582 ( 1.711 -1.711 2.150) 3.237 9.830 ( -8.098 8.098 -0.241) 11.455 9.859 ( -1.525 1.525 6.341) 6.698 10.034 ( 0.434 -0.434 -8.619) 8.641 11.003 ( 12.098 -12.098 20.893) 27.005 11.513 ( 17.631 -17.631 -10.796) 27.171 11.544 ( -8.041 8.041 17.696) 21.035 12.314 ( 4.945 -4.945 -13.791) 15.463 12.543 ( -5.027 5.027 6.601) 9.701 13.316 ( -13.409 13.409 -6.146) 19.935 13.661 ( 1.574 -1.574 17.386) 17.528 14.122 ( 0.770 -0.770 -10.349) 10.406 14.277 ( 1.457 -1.457 0.998) 2.289 14.557 ( -7.123 7.123 -4.493) 11.030 19.336 ( 4.138 -4.138 19.159) 20.032 20.046 ( -3.725 3.725 -20.497) 21.163 20.760 ( 1.744 -1.744 3.982) 4.683 20.904 ( 1.081 -1.081 4.823) 5.059 20.932 ( -5.230 5.230 4.704) 8.765 21.152 ( -2.805 2.805 -5.335) 6.648 21.521 ( 11.784 -11.784 -2.244) 16.816 21.831 ( 1.078 -1.078 -1.278) 1.990 22.559 ( 5.414 -5.414 15.125) 16.953 23.263 ( -8.274 8.274 -15.809) 19.669 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 13.075 -13.075 0.000) 18.490 3.706 ( -0.509 0.509 0.000) 0.719 3.777 ( 17.622 -17.622 0.000) 24.921 3.973 ( -0.197 0.197 0.000) 0.279 4.246 ( -11.027 11.027 0.000) 15.594 4.356 ( 7.059 -7.059 0.000) 9.983 5.042 ( 1.755 -1.755 0.000) 2.482 5.313 ( -8.471 8.471 0.000) 11.980 5.454 ( -2.343 2.343 0.000) 3.314 5.568 ( -5.824 5.824 0.000) 8.236 5.731 ( 9.111 -9.111 0.000) 12.884 5.980 ( 6.999 -6.999 0.000) 9.898 6.290 ( 3.445 -3.445 0.000) 4.872 6.620 ( 8.828 -8.828 0.000) 12.485 6.711 ( 12.785 -12.785 0.000) 18.081 6.711 ( 5.388 -5.388 0.000) 7.619 7.229 ( 2.311 -2.311 0.000) 3.269 7.252 ( -16.191 16.191 0.000) 22.898 7.433 ( -2.833 2.833 0.000) 4.007 7.451 ( -5.308 5.308 0.000) 7.507 8.173 ( -4.380 4.380 0.000) 6.194 8.317 ( -10.491 10.491 0.000) 14.836 8.809 ( 1.479 -1.479 0.000) 2.092 9.011 ( -5.963 5.963 0.000) 8.432 9.547 ( 2.485 -2.485 0.000) 3.514 9.946 ( -0.842 0.842 0.000) 1.191 9.949 ( 0.647 -0.647 0.000) 0.916 10.007 ( -7.426 7.426 0.000) 10.502 10.942 ( 9.366 -9.366 0.000) 13.245 10.961 ( 19.348 -19.348 0.000) 27.362 11.881 ( -10.053 10.053 0.000) 14.217 12.028 ( 10.520 -10.520 0.000) 14.877 12.713 ( -6.017 6.017 0.000) 8.509 13.479 ( -0.352 0.352 0.000) 0.498 13.654 ( 2.436 -2.436 0.000) 3.445 14.099 ( -2.819 2.819 0.000) 3.987 14.258 ( 0.640 -0.640 0.000) 0.905 14.683 ( -5.798 5.798 0.000) 8.199 19.221 ( 12.468 -12.468 0.000) 17.632 20.157 ( -13.378 13.378 0.000) 18.919 20.733 ( 2.789 -2.789 0.000) 3.944 20.843 ( 4.749 -4.749 0.000) 6.716 21.101 ( -6.946 6.946 0.000) 9.823 21.226 ( 12.729 -12.729 0.000) 18.001 21.251 ( -6.870 6.870 0.000) 9.716 21.800 ( 1.090 -1.090 0.000) 1.542 22.475 ( 8.573 -8.573 0.000) 12.124 23.405 ( -11.164 11.164 0.000) 15.788 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 0.000 -0.000 16.995) 16.995 3.179 ( 0.000 -0.000 16.995) 16.995 3.894 ( -0.000 0.000 -9.078) 9.078 3.894 ( -0.000 0.000 -9.078) 9.078 4.642 ( 0.000 -0.000 31.316) 31.316 4.813 ( 0.000 -0.000 2.079) 2.079 4.849 ( -0.000 0.000 -1.226) 1.226 5.165 ( -0.000 0.000 -15.826) 15.826 5.201 ( 0.000 -0.000 1.098) 1.098 5.201 ( 0.000 -0.000 1.098) 1.098 6.262 ( 0.000 -0.000 4.878) 4.878 6.262 ( 0.000 -0.000 4.878) 4.878 6.379 ( 0.000 -0.000 4.225) 4.225 6.379 ( 0.000 -0.000 4.225) 4.225 6.721 ( 0.000 -0.000 18.871) 18.871 6.737 ( 0.000 -0.000 19.648) 19.648 7.125 ( -0.000 0.000 -17.218) 17.218 7.142 ( -0.000 0.000 -16.419) 16.419 7.255 ( 0.000 -0.000 21.555) 21.555 7.768 ( -0.000 0.000 -23.990) 23.990 8.118 ( -0.000 0.000 -11.895) 11.895 8.118 ( -0.000 0.000 -11.895) 11.895 8.836 ( 0.000 -0.000 3.462) 3.462 9.006 ( -0.000 0.000 -11.447) 11.447 9.614 ( 0.000 -0.000 0.489) 0.489 9.614 ( 0.000 -0.000 0.489) 0.489 9.823 ( 0.000 -0.000 10.222) 10.222 10.053 ( -0.000 0.000 -10.238) 10.238 11.314 ( 0.000 -0.000 15.314) 15.314 11.314 ( 0.000 -0.000 15.314) 15.314 12.244 ( 0.000 -0.000 21.533) 21.533 12.431 ( -0.000 0.000 -9.716) 9.716 12.431 ( -0.000 0.000 -9.716) 9.716 12.661 ( -0.000 0.000 -15.255) 15.255 13.648 ( 0.000 -0.000 26.406) 26.406 14.204 ( -0.000 0.000 -22.299) 22.299 14.321 ( 0.000 -0.000 0.851) 0.851 14.321 ( 0.000 -0.000 0.851) 0.851 19.377 ( 0.000 -0.000 28.431) 28.431 20.029 ( -0.000 0.000 -29.531) 29.531 20.802 ( 0.000 -0.000 3.757) 3.757 20.802 ( 0.000 -0.000 3.757) 3.757 20.889 ( 0.000 -0.000 10.318) 10.318 21.118 ( -0.000 0.000 -10.011) 10.011 21.862 ( -0.000 0.000 -1.502) 1.502 21.862 ( -0.000 0.000 -1.502) 1.502 22.614 ( 0.000 -0.000 20.605) 20.605 23.093 ( -0.000 0.000 -21.838) 21.838 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.243 ( 3.699 -3.699 0.000) 5.232 3.416 ( -11.300 11.300 0.000) 15.981 3.795 ( 2.972 -2.972 0.000) 4.203 3.866 ( -2.694 2.694 0.000) 3.810 4.732 ( 7.697 -7.697 0.000) 10.886 4.758 ( 14.131 -14.131 0.000) 19.985 4.916 ( -6.892 6.892 0.000) 9.747 4.972 ( -2.082 2.082 0.000) 2.945 5.274 ( -4.729 4.729 0.000) 6.688 5.297 ( -5.782 5.782 0.000) 8.177 6.169 ( 8.992 -8.992 0.000) 12.716 6.240 ( 4.070 -4.070 0.000) 5.755 6.392 ( 1.188 -1.188 0.000) 1.680 6.506 ( -8.232 8.232 0.000) 11.641 6.910 ( 3.506 -3.506 0.000) 4.958 6.937 ( -0.894 0.894 0.000) 1.264 6.956 ( -1.851 1.851 0.000) 2.617 7.075 ( -9.371 9.371 0.000) 13.253 7.423 ( 6.659 -6.659 0.000) 9.418 7.477 ( 2.215 -2.215 0.000) 3.133 8.065 ( -1.653 1.653 0.000) 2.338 8.071 ( -1.685 1.685 0.000) 2.384 8.884 ( 1.232 -1.232 0.000) 1.742 8.899 ( -0.212 0.212 0.000) 0.300 9.614 ( 0.356 -0.356 0.000) 0.503 9.677 ( -5.179 5.179 0.000) 7.324 9.930 ( 0.455 -0.455 0.000) 0.643 9.943 ( -0.396 0.396 0.000) 0.561 11.332 ( 6.168 -6.168 0.000) 8.723 11.477 ( -6.128 6.128 0.000) 8.667 11.911 ( 22.686 -22.686 0.000) 32.082 12.334 ( 3.293 -3.293 0.000) 4.656 12.499 ( -2.649 2.649 0.000) 3.746 12.893 ( -19.431 19.431 0.000) 27.480 13.901 ( 3.286 -3.286 0.000) 4.646 13.968 ( -2.435 2.435 0.000) 3.444 14.313 ( 1.093 -1.093 0.000) 1.546 14.386 ( -5.162 5.162 0.000) 7.301 19.640 ( 5.293 -5.293 0.000) 7.485 19.750 ( -4.556 4.556 0.000) 6.443 20.813 ( 0.864 -0.864 0.000) 1.223 20.859 ( -3.186 3.186 0.000) 4.505 20.987 ( 1.572 -1.572 0.000) 2.223 21.034 ( -2.588 2.588 0.000) 3.661 21.748 ( 8.652 -8.652 0.000) 12.235 21.845 ( 0.746 -0.746 0.000) 1.056 22.799 ( 4.518 -4.518 0.000) 6.389 22.946 ( -7.778 7.778 0.000) 11.000 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 0.000 2.608 37.367) 37.458 2.109 ( 0.000 20.433 33.755) 39.458 3.056 ( 0.000 26.603 40.676) 48.603 4.071 ( -0.000 -10.067 -5.072) 11.273 4.226 ( -0.000 -0.872 -0.866) 1.229 4.592 ( 0.000 -0.370 3.605) 3.624 4.897 ( -0.000 -2.746 -1.709) 3.234 5.198 ( 0.000 8.063 2.299) 8.385 5.275 ( 0.000 10.195 3.172) 10.677 5.518 ( -0.000 1.949 -5.667) 5.993 5.691 ( 0.000 -4.522 7.731) 8.956 5.840 ( 0.000 -2.202 9.522) 9.773 5.916 ( 0.000 2.565 15.488) 15.699 6.048 ( 0.000 7.192 9.063) 11.570 6.188 ( 0.000 3.206 4.434) 5.472 6.219 ( 0.000 2.980 7.670) 8.229 6.548 ( 0.000 9.380 14.211) 17.028 7.669 ( -0.000 -1.994 -7.145) 7.418 7.686 ( -0.000 -1.869 -6.908) 7.156 8.499 ( -0.000 -9.024 -12.896) 15.740 8.925 ( -0.000 -9.668 -19.360) 21.640 8.935 ( -0.000 -6.766 -14.497) 15.998 9.095 ( -0.000 -5.739 -15.065) 16.121 9.401 ( 0.000 -0.486 5.353) 5.375 9.600 ( -0.000 -6.209 -13.828) 15.158 9.657 ( 0.000 8.981 1.898) 9.179 9.703 ( 0.000 12.345 1.405) 12.424 10.158 ( 0.000 -5.872 23.262) 23.992 10.166 ( 0.000 -3.942 13.497) 14.061 10.577 ( 0.000 6.314 -0.184) 6.316 11.213 ( 0.000 3.816 20.861) 21.207 12.419 ( -0.000 -9.196 0.635) 9.218 12.657 ( 0.000 9.866 18.108) 20.621 12.780 ( 0.000 5.555 3.438) 6.533 13.386 ( 0.000 16.159 2.315) 16.324 14.302 ( -0.000 -3.444 -3.642) 5.013 14.340 ( -0.000 -0.921 -3.484) 3.604 14.821 ( -0.000 1.510 -3.533) 3.843 18.427 ( 0.000 6.528 14.431) 15.839 20.502 ( 0.000 1.992 6.057) 6.376 20.516 ( 0.000 2.623 6.594) 7.096 20.552 ( 0.000 5.280 7.744) 9.373 21.141 ( -0.000 -8.165 -20.887) 22.426 21.489 ( -0.000 -0.660 -6.913) 6.945 21.784 ( 0.000 -5.340 5.665) 7.785 21.837 ( -0.000 -11.064 -3.953) 11.749 22.063 ( 0.000 3.676 2.707) 4.565 23.982 ( -0.000 -0.671 -14.301) 14.316 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -3.660 4.840 31.686) 32.262 2.641 ( 10.122 20.570 30.222) 37.933 3.726 ( -10.997 14.266 15.453) 23.733 3.907 ( 0.484 -8.652 -3.336) 9.286 4.235 ( 1.387 -2.031 8.676) 9.018 4.510 ( 16.639 3.122 4.909) 17.627 4.972 ( -20.178 -2.544 -4.617) 20.856 5.331 ( -1.226 10.881 -0.352) 10.955 5.420 ( -0.724 9.003 2.467) 9.362 5.474 ( -1.672 0.976 -6.147) 6.445 5.697 ( 4.597 -2.725 6.158) 8.154 5.892 ( -1.265 -6.962 6.026) 9.294 6.120 ( 0.622 1.472 11.479) 11.590 6.187 ( 0.930 7.071 11.123) 13.212 6.324 ( -0.794 4.895 8.849) 10.143 6.419 ( -5.776 3.855 12.246) 14.078 6.823 ( 2.007 11.743 13.275) 17.837 7.574 ( -2.603 -1.328 -7.331) 7.892 7.597 ( -1.282 -0.305 -6.623) 6.753 8.092 ( 9.208 -17.749 -21.577) 29.417 8.607 ( -2.012 -9.961 -17.967) 20.642 8.757 ( 1.448 -1.800 -13.458) 13.655 8.853 ( 1.660 -6.043 -7.726) 9.948 9.360 ( 1.784 -6.820 -13.006) 14.793 9.450 ( 1.472 0.035 5.029) 5.241 9.772 ( -0.243 8.088 0.768) 8.128 9.874 ( -6.098 10.400 -0.836) 12.085 10.198 ( 2.144 -4.622 6.070) 7.925 10.303 ( 10.102 -2.225 17.375) 20.221 10.786 ( -13.405 3.322 13.543) 19.343 11.453 ( 7.314 5.212 16.574) 18.851 12.327 ( -7.884 -7.941 -4.177) 11.944 12.789 ( 8.037 3.545 -1.795) 8.966 12.996 ( 0.361 11.090 18.439) 21.520 13.622 ( -11.417 11.486 -2.678) 16.415 14.228 ( -0.043 -3.533 -2.135) 4.128 14.288 ( 1.892 -1.489 -1.302) 2.737 14.797 ( -1.345 1.880 -5.176) 5.669 18.705 ( -3.210 8.109 16.457) 18.625 20.584 ( 1.299 1.871 5.813) 6.243 20.647 ( -2.924 3.246 7.371) 8.568 20.724 ( -0.108 7.846 9.155) 12.057 20.780 ( 2.224 -10.071 -21.731) 24.054 21.381 ( 0.530 -3.101 -7.819) 8.428 21.612 ( 6.692 -10.419 -3.763) 12.942 21.808 ( -4.088 -4.769 1.164) 6.388 22.130 ( 7.369 3.770 8.955) 12.194 23.823 ( -4.452 -1.785 -15.230) 15.967 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 3.957 2.470 20.320) 20.848 2.990 ( 17.979 10.286 26.989) 34.021 3.766 ( 0.754 -3.992 -2.046) 4.549 3.888 ( 2.534 1.605 -3.081) 4.300 4.216 ( 8.649 -4.833 7.501) 12.427 4.682 ( -7.028 6.593 11.626) 15.101 5.063 ( -16.444 -0.814 -14.771) 22.119 5.382 ( -3.618 4.221 -9.534) 11.036 5.496 ( -0.059 5.120 2.071) 5.523 5.533 ( -0.187 0.529 4.214) 4.251 5.680 ( 5.863 1.081 3.938) 7.145 5.865 ( -0.428 -5.789 2.157) 6.192 6.201 ( 3.582 2.058 5.971) 7.261 6.401 ( 2.700 1.337 13.377) 13.712 6.472 ( 0.703 3.379 11.066) 11.591 6.595 ( 5.331 1.981 7.097) 9.095 7.065 ( -4.192 11.173 11.245) 16.397 7.519 ( 12.271 -16.663 -18.841) 27.986 7.562 ( -6.554 0.739 -6.313) 9.130 7.582 ( -5.556 0.913 -5.014) 7.539 8.402 ( -6.409 -3.839 -10.050) 12.523 8.507 ( 1.385 -4.711 -13.855) 14.699 8.820 ( -2.248 0.719 -0.362) 2.388 9.154 ( -0.388 -3.998 -8.909) 9.773 9.479 ( 2.770 0.134 4.075) 4.930 9.845 ( -0.109 3.242 0.220) 3.252 10.035 ( -7.859 6.465 -1.616) 10.304 10.150 ( -1.074 -4.066 -4.603) 6.235 10.326 ( 17.019 -0.924 18.533) 25.179 11.151 ( -11.410 1.889 17.614) 21.071 11.455 ( 16.495 0.948 1.475) 16.588 12.369 ( -14.863 -1.902 -3.749) 15.446 12.675 ( 8.774 0.629 -3.047) 9.309 13.244 ( 6.698 4.982 14.523) 16.751 13.780 ( -11.868 3.837 -8.570) 15.133 14.188 ( -1.667 -1.514 -1.587) 2.755 14.242 ( 2.892 -0.928 0.844) 3.152 14.784 ( -3.444 1.008 -4.908) 6.080 18.983 ( 0.280 5.002 12.437) 13.409 20.452 ( -2.409 -5.861 -16.103) 17.305 20.636 ( 2.701 0.744 4.454) 5.262 20.790 ( -1.797 2.082 5.882) 6.493 20.901 ( 2.787 6.329 7.851) 10.462 21.270 ( -2.006 -2.260 -4.844) 5.709 21.387 ( 5.819 -7.301 -3.846) 10.097 21.811 ( -2.560 -1.458 -0.970) 3.101 22.174 ( 11.716 1.520 12.414) 17.137 23.722 ( -9.882 -0.937 -13.888) 17.071 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 0.000 -0.112 32.930) 32.930 2.812 ( 0.000 15.723 28.321) 32.393 3.791 ( 0.000 2.229 20.799) 20.918 3.975 ( -0.000 -8.669 -4.439) 9.740 4.280 ( 0.000 10.558 7.980) 13.234 4.666 ( 0.000 -2.547 3.327) 4.190 4.858 ( -0.000 -6.792 -1.751) 7.014 5.180 ( 0.000 5.802 -4.857) 7.566 5.323 ( 0.000 11.452 1.754) 11.586 5.401 ( -0.000 1.369 -3.460) 3.721 5.896 ( -0.000 -10.374 9.670) 14.182 6.043 ( 0.000 -5.759 7.502) 9.458 6.215 ( 0.000 1.631 8.136) 8.298 6.314 ( 0.000 2.128 19.019) 19.137 6.325 ( 0.000 7.126 7.642) 10.449 6.506 ( 0.000 6.624 16.267) 17.564 6.879 ( 0.000 7.132 15.089) 16.690 7.461 ( -0.000 -0.556 -11.911) 11.924 7.486 ( -0.000 1.415 -10.760) 10.853 8.084 ( -0.000 -14.745 -22.242) 26.686 8.465 ( -0.000 -5.947 -20.367) 21.218 8.582 ( -0.000 1.454 -19.481) 19.535 8.835 ( -0.000 -2.689 -5.060) 5.730 9.273 ( -0.000 -3.907 -14.604) 15.117 9.539 ( 0.000 -1.543 6.391) 6.574 9.680 ( 0.000 7.272 0.462) 7.287 9.740 ( 0.000 8.274 2.477) 8.637 10.224 ( -0.000 -3.531 -6.470) 7.371 10.731 ( 0.000 -5.938 26.519) 27.176 10.853 ( 0.000 1.853 21.907) 21.985 11.676 ( 0.000 -1.823 18.359) 18.449 12.340 ( -0.000 -14.846 -8.539) 17.127 12.757 ( 0.000 6.044 -4.365) 7.456 13.102 ( 0.000 10.519 19.158) 21.856 13.339 ( 0.000 14.978 -4.244) 15.568 14.249 ( -0.000 -3.981 -1.611) 4.295 14.304 ( 0.000 -0.135 0.480) 0.499 14.664 ( -0.000 4.116 -10.632) 11.400 18.837 ( 0.000 4.264 22.073) 22.481 20.609 ( -0.000 -5.537 -26.154) 26.734 20.660 ( 0.000 0.626 7.746) 7.771 20.682 ( 0.000 1.928 7.750) 7.986 20.744 ( 0.000 6.015 8.886) 10.731 21.316 ( -0.000 -1.297 -8.496) 8.594 21.764 ( -0.000 -11.971 -2.512) 12.232 21.831 ( -0.000 -5.401 -1.384) 5.576 22.257 ( 0.000 3.973 14.558) 15.090 23.599 ( -0.000 1.633 -19.558) 19.626 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( 6.496 1.186 23.990) 24.883 3.288 ( -0.911 13.264 26.713) 29.839 3.827 ( 3.862 -5.063 -2.821) 6.965 3.883 ( 2.490 -0.440 1.435) 2.908 4.456 ( 5.889 -6.346 6.490) 10.820 4.652 ( 0.751 8.241 3.401) 8.947 4.818 ( -12.203 -11.024 -5.521) 17.348 5.155 ( -5.262 5.054 -10.371) 12.681 5.446 ( 0.782 8.554 1.945) 8.807 5.493 ( -1.363 11.038 2.116) 11.322 5.841 ( 5.010 -9.583 5.990) 12.362 6.000 ( 0.085 -10.713 3.136) 11.163 6.309 ( 5.155 2.847 8.915) 10.684 6.539 ( -2.327 5.495 11.022) 12.533 6.569 ( -2.539 3.778 16.882) 17.485 6.727 ( 3.304 2.080 14.424) 14.943 7.069 ( 3.590 5.065 7.493) 9.731 7.367 ( -7.010 2.330 -10.567) 12.893 7.418 ( -4.465 3.291 -9.357) 10.877 7.615 ( 7.986 -15.888 -19.245) 26.202 8.244 ( -4.514 -2.814 -12.759) 13.823 8.371 ( 0.483 -0.421 -17.072) 17.084 8.799 ( -0.684 -0.231 0.542) 0.903 9.080 ( 0.115 -3.270 -11.327) 11.790 9.572 ( 3.685 -0.249 5.255) 6.424 9.792 ( -4.054 5.062 1.131) 6.583 9.864 ( -3.715 7.452 0.507) 8.342 10.108 ( -0.442 -3.118 -7.898) 8.503 10.817 ( 17.459 -5.707 24.213) 30.392 11.227 ( -14.220 0.110 22.497) 26.614 11.656 ( 16.656 -5.065 -2.095) 17.534 12.181 ( -15.939 -9.573 -9.669) 20.957 12.735 ( 11.214 7.392 1.180) 13.483 13.387 ( -3.161 11.422 3.797) 12.445 13.500 ( -5.942 4.640 5.468) 9.313 14.170 ( -0.895 -4.172 -4.877) 6.480 14.299 ( 3.375 0.095 1.855) 3.852 14.627 ( -4.717 4.668 -8.868) 11.076 19.132 ( 1.120 3.375 21.200) 21.496 20.263 ( -1.519 -4.455 -23.792) 24.253 20.724 ( 3.020 0.281 6.229) 6.928 20.816 ( -3.233 1.783 7.047) 7.955 20.915 ( 0.109 7.613 6.932) 10.297 21.206 ( -1.268 -1.809 -7.418) 7.740 21.547 ( 8.794 -10.991 -1.768) 14.186 21.787 ( -4.117 -4.379 -2.447) 6.489 22.435 ( 7.182 1.759 17.078) 18.610 23.431 ( -6.841 1.855 -19.128) 20.399 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( 19.953 -1.912 7.841) 21.524 3.574 ( 9.515 -10.183 17.518) 22.385 3.764 ( 6.166 -0.091 4.927) 7.894 3.881 ( -3.612 2.380 3.194) 5.377 4.348 ( 4.616 -0.529 1.583) 4.909 4.561 ( 5.815 7.543 -19.773) 21.948 4.892 ( -11.928 -8.686 3.039) 15.066 5.213 ( -14.148 -0.127 -4.790) 14.937 5.538 ( 3.948 7.679 1.165) 8.712 5.616 ( 1.803 0.696 2.258) 2.973 5.745 ( 5.350 1.646 1.588) 5.818 5.895 ( 0.200 -10.989 0.562) 11.005 6.335 ( 8.529 1.142 4.571) 9.744 6.635 ( 8.169 -4.831 8.237) 12.567 6.668 ( 11.689 -3.357 3.910) 12.775 6.769 ( 10.117 -2.215 4.753) 11.395 7.199 ( -3.929 0.095 -2.663) 4.747 7.279 ( -4.663 6.108 0.941) 7.742 7.401 ( -8.211 0.175 -5.096) 9.666 7.446 ( -7.761 1.716 -5.271) 9.538 8.200 ( -5.593 1.045 -7.829) 9.678 8.301 ( -10.326 5.107 -3.105) 11.931 8.810 ( 0.515 -0.855 -0.437) 1.089 9.009 ( -6.123 2.490 -3.467) 7.464 9.568 ( 5.279 0.054 2.914) 6.030 9.871 ( -1.989 -1.003 2.538) 3.377 9.987 ( -3.577 -1.119 -5.980) 7.058 10.012 ( -4.933 3.752 -1.776) 6.447 10.802 ( 20.664 -4.843 22.173) 30.694 11.247 ( 20.057 -5.123 -15.602) 25.922 11.635 ( -9.751 0.241 21.279) 23.408 12.109 ( -9.585 -4.191 -18.499) 21.252 12.758 ( 6.300 5.792 7.338) 11.273 13.505 ( 2.032 3.104 0.049) 3.710 13.592 ( -2.737 -5.090 1.127) 5.888 14.113 ( -3.640 0.801 -4.129) 5.562 14.284 ( 3.717 1.173 1.866) 4.321 14.665 ( -7.855 1.722 -4.110) 9.031 19.229 ( 13.467 -4.987 7.677) 16.284 20.150 ( -14.943 5.275 -8.960) 18.205 20.735 ( 4.656 -0.716 3.752) 6.023 20.861 ( 4.426 -2.147 -0.153) 4.922 21.046 ( -1.727 1.450 5.889) 6.306 21.176 ( -3.680 -2.362 -4.620) 6.361 21.362 ( 6.684 2.700 1.218) 7.311 21.766 ( -3.515 -2.565 -2.061) 4.815 22.478 ( 13.851 -2.279 11.281) 18.008 23.409 ( -14.745 4.012 -11.180) 18.934 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 28.250 -5.696 -0.000) 28.818 3.265 ( 23.583 -23.395 -0.000) 33.219 3.794 ( -0.637 6.466 -0.000) 6.497 3.891 ( 3.831 -5.789 0.000) 6.942 4.332 ( 11.676 2.697 -0.000) 11.984 4.581 ( -8.002 15.465 -0.000) 17.412 4.833 ( 0.062 -13.475 0.000) 13.475 5.335 ( -14.718 -4.173 0.000) 15.298 5.501 ( 4.974 -8.459 0.000) 9.813 5.528 ( 5.666 -1.132 -0.000) 5.778 5.780 ( 2.522 -4.948 0.000) 5.553 5.827 ( 4.059 12.180 -0.000) 12.839 6.256 ( 9.195 -1.000 -0.000) 9.249 6.422 ( 14.773 -8.354 -0.000) 16.971 6.531 ( 9.157 -9.742 0.000) 13.370 6.563 ( 16.519 -1.304 -0.000) 16.570 7.096 ( 8.599 -9.491 0.000) 12.807 7.440 ( -9.188 1.568 0.000) 9.321 7.506 ( -7.182 0.239 0.000) 7.186 7.696 ( -20.798 18.723 0.000) 27.984 8.307 ( -13.294 7.327 0.000) 15.180 8.529 ( -16.953 6.898 0.000) 18.303 8.791 ( -0.293 0.318 -0.000) 0.433 9.154 ( -11.260 6.398 0.000) 12.951 9.521 ( 5.669 -0.039 -0.000) 5.669 9.860 ( -1.183 -7.261 0.000) 7.357 9.913 ( -1.113 -5.194 0.000) 5.312 10.135 ( -5.361 4.424 0.000) 6.951 10.679 ( 24.991 -4.296 -0.000) 25.357 10.857 ( 16.675 0.411 -0.000) 16.680 11.757 ( 10.018 -9.658 -0.000) 13.915 12.081 ( -10.681 9.105 0.000) 14.035 12.829 ( -1.844 1.161 0.000) 2.179 13.329 ( 17.523 -9.673 -0.000) 20.016 13.597 ( -8.386 -6.726 0.000) 10.751 14.161 ( -2.824 3.354 -0.000) 4.385 14.283 ( 1.626 1.765 -0.000) 2.400 14.734 ( -7.522 -1.109 0.000) 7.603 18.982 ( 18.199 -8.750 -0.000) 20.193 20.427 ( -21.410 10.504 0.000) 23.848 20.685 ( 5.875 -1.620 -0.000) 6.094 20.746 ( 6.865 -3.727 -0.000) 7.812 20.938 ( 9.049 -11.244 0.000) 14.433 21.246 ( -7.944 5.250 0.000) 9.522 21.478 ( -2.674 12.216 -0.000) 12.506 21.764 ( -1.279 -0.162 0.000) 1.290 22.345 ( 13.059 -4.129 -0.000) 13.696 23.579 ( -16.468 4.184 0.000) 16.991 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( 0.000 3.058 19.784) 20.019 3.313 ( 0.000 11.025 13.751) 17.625 3.852 ( 0.000 -2.811 -5.272) 5.975 3.891 ( -0.000 0.069 -5.575) 5.575 4.621 ( -0.000 -1.324 16.863) 16.915 4.755 ( 0.000 -3.638 5.018) 6.198 4.810 ( 0.000 -8.777 -3.010) 9.279 4.982 ( 0.000 -4.375 -11.985) 12.759 5.357 ( -0.000 11.920 1.093) 11.970 5.370 ( 0.000 9.057 -0.329) 9.063 6.079 ( -0.000 -12.509 5.990) 13.869 6.140 ( -0.000 -10.314 0.839) 10.348 6.423 ( 0.000 4.020 8.665) 9.552 6.481 ( -0.000 8.344 4.140) 9.315 6.738 ( 0.000 1.433 18.689) 18.743 6.879 ( -0.000 7.734 16.180) 17.933 7.137 ( -0.000 0.890 -16.739) 16.763 7.212 ( -0.000 5.066 -13.765) 14.667 7.219 ( -0.000 -2.408 15.701) 15.885 7.603 ( -0.000 -12.244 -19.532) 23.052 8.111 ( -0.000 -0.364 -8.561) 8.568 8.176 ( 0.000 3.025 -13.563) 13.896 8.824 ( -0.000 -0.778 3.524) 3.609 8.984 ( -0.000 -1.844 -10.593) 10.752 9.648 ( 0.000 2.140 2.831) 3.549 9.680 ( 0.000 5.360 -0.508) 5.384 9.844 ( 0.000 2.217 7.207) 7.540 10.036 ( 0.000 -1.517 -9.252) 9.376 11.269 ( 0.000 -3.250 19.182) 19.455 11.326 ( -0.000 0.740 16.016) 16.034 11.896 ( -0.000 -16.331 0.976) 16.360 12.059 ( 0.000 -17.727 -14.542) 22.928 12.752 ( -0.000 14.505 7.686) 16.416 13.031 ( -0.000 17.726 -13.833) 22.484 13.680 ( -0.000 2.127 23.373) 23.469 14.126 ( 0.000 -4.577 -13.391) 14.152 14.341 ( 0.000 1.545 2.310) 2.779 14.424 ( 0.000 6.274 -7.140) 9.505 19.387 ( -0.000 1.064 26.699) 26.720 20.001 ( -0.000 -2.392 -27.872) 27.974 20.817 ( 0.000 0.806 4.918) 4.983 20.825 ( -0.000 1.929 3.960) 4.404 20.927 ( 0.000 3.860 7.847) 8.745 21.118 ( 0.000 -0.235 -9.037) 9.040 21.735 ( -0.000 -9.882 0.217) 9.884 21.774 ( -0.000 -6.347 -2.856) 6.960 22.657 ( -0.000 3.017 20.387) 20.609 23.133 ( -0.000 2.625 -21.703) 21.861 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( 18.058 1.819 -0.000) 18.149 3.624 ( -13.436 2.709 0.000) 13.706 3.817 ( -0.001 6.641 -0.000) 6.641 3.901 ( -4.829 0.542 0.000) 4.859 4.438 ( 19.827 -11.121 -0.000) 22.733 4.614 ( 13.708 -2.570 -0.000) 13.947 4.872 ( -13.863 -8.035 0.000) 16.023 4.998 ( -16.449 0.743 0.000) 16.466 5.474 ( 2.304 10.997 -0.000) 11.236 5.515 ( -1.320 12.439 -0.000) 12.509 5.921 ( 7.159 -11.838 0.000) 13.835 6.029 ( -1.993 -12.686 0.000) 12.842 6.443 ( 10.080 4.316 -0.000) 10.965 6.686 ( -9.007 5.187 0.000) 10.394 6.870 ( 11.245 -0.983 -0.000) 11.288 6.991 ( 11.014 -1.130 -0.000) 11.072 7.004 ( -4.353 6.373 -0.000) 7.717 7.256 ( -11.812 5.547 0.000) 13.050 7.258 ( 2.619 -5.395 0.000) 5.997 7.361 ( -4.568 -6.608 0.000) 8.033 8.106 ( -1.579 0.952 0.000) 1.843 8.133 ( -4.808 3.766 0.000) 6.107 8.848 ( 1.969 -1.828 -0.000) 2.687 8.905 ( -3.456 0.632 0.000) 3.514 9.640 ( 5.939 1.886 -0.000) 6.231 9.809 ( -8.832 4.978 0.000) 10.138 9.930 ( -0.106 0.223 -0.000) 0.247 9.942 ( -1.012 -0.056 0.000) 1.014 11.243 ( 16.089 -0.935 -0.000) 16.116 11.456 ( 22.903 -15.973 -0.000) 27.923 11.605 ( -14.032 5.161 0.000) 14.951 11.949 ( -17.332 -16.596 0.000) 23.996 12.832 ( 16.472 12.502 -0.000) 20.679 13.240 ( -17.219 10.595 0.000) 20.218 13.815 ( 9.291 -4.553 -0.000) 10.346 14.001 ( -6.526 0.861 0.000) 6.582 14.332 ( 5.884 2.130 -0.000) 6.257 14.505 ( -8.957 4.227 0.000) 9.905 19.523 ( 14.272 -4.932 -0.000) 15.100 19.845 ( -14.403 4.006 0.000) 14.949 20.813 ( 4.389 0.520 -0.000) 4.419 20.913 ( -2.306 -0.281 0.000) 2.323 20.995 ( 1.400 3.698 -0.000) 3.954 21.097 ( -5.724 2.269 0.000) 6.157 21.532 ( 12.396 -8.222 -0.000) 14.875 21.747 ( -6.259 -6.011 0.000) 8.678 22.745 ( 15.080 -1.084 -0.000) 15.119 23.100 ( -15.653 5.278 0.000) 16.519 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( -0.000 0.043 23.131) 23.131 3.569 ( -0.000 8.170 -0.521) 8.186 3.836 ( -0.000 2.963 3.736) 4.768 3.900 ( -0.000 0.492 -1.705) 1.774 4.490 ( -0.000 -14.214 2.699) 14.468 4.603 ( -0.000 -0.595 7.194) 7.219 4.726 ( 0.000 2.908 -3.158) 4.293 4.985 ( -0.000 1.345 -15.736) 15.793 5.599 ( -0.000 10.072 3.427) 10.640 5.627 ( -0.000 6.760 1.638) 6.955 5.830 ( -0.000 -4.787 2.347) 5.332 5.870 ( -0.000 -11.975 -0.389) 11.981 6.499 ( 0.000 0.855 12.134) 12.164 6.665 ( -0.000 6.223 0.290) 6.230 6.803 ( 0.000 4.654 17.369) 17.982 6.955 ( 0.000 0.110 17.745) 17.745 7.161 ( -0.000 -0.940 -15.031) 15.060 7.205 ( 0.000 1.110 2.104) 2.379 7.297 ( -0.000 1.354 -10.927) 11.011 7.323 ( -0.000 -8.838 -12.376) 15.208 8.110 ( -0.000 0.226 -3.075) 3.083 8.198 ( -0.000 -1.327 -10.733) 10.815 8.818 ( -0.000 0.525 2.996) 3.042 8.936 ( -0.000 -2.095 -7.757) 8.035 9.669 ( -0.000 -0.387 7.196) 7.206 9.806 ( -0.000 4.588 -4.147) 6.184 9.910 ( -0.000 2.540 1.111) 2.772 9.985 ( -0.000 -3.000 -6.055) 6.758 11.240 ( -0.000 2.863 24.193) 24.362 11.296 ( -0.000 -4.035 20.744) 21.133 11.713 ( -0.000 2.399 -13.791) 13.998 11.758 ( -0.000 -9.385 -17.820) 20.140 12.952 ( -0.000 2.266 13.351) 13.542 13.309 ( -0.000 5.459 -16.142) 17.040 13.726 ( -0.000 2.602 17.177) 17.373 14.037 ( -0.000 -2.922 -9.590) 10.025 14.364 ( -0.000 -0.096 5.508) 5.509 14.531 ( -0.000 2.270 -9.315) 9.588 19.432 ( -0.000 3.064 21.720) 21.935 19.931 ( -0.000 -3.667 -22.698) 22.992 20.823 ( -0.000 -0.201 5.980) 5.984 20.876 ( -0.000 2.324 3.165) 3.926 21.053 ( -0.000 6.063 0.927) 6.133 21.088 ( -0.000 -3.020 -5.093) 5.921 21.517 ( -0.000 -7.153 5.982) 9.324 21.673 ( -0.000 -0.865 -6.452) 6.509 22.716 ( -0.000 1.931 19.326) 19.422 23.164 ( -0.000 -0.488 -20.066) 20.072 =================== 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 3/34992 10.0 1937.704 1937.704 1937.704 -0.000 -0.000 0.000 3/34992 20.0 914.677 914.677 914.677 -0.000 -0.000 0.000 3/34992 30.0 426.610 426.610 426.610 -0.000 -0.000 0.000 3/34992 40.0 244.476 244.476 244.476 -0.000 -0.000 0.000 3/34992 50.0 158.022 158.022 158.022 -0.000 -0.000 0.000 3/34992 60.0 109.877 109.877 109.877 -0.000 -0.000 0.000 3/34992 70.0 80.751 80.751 80.751 -0.000 -0.000 0.000 3/34992 80.0 62.076 62.076 62.076 -0.000 -0.000 0.000 3/34992 90.0 49.497 49.497 49.497 -0.000 -0.000 0.000 3/34992 100.0 40.649 40.649 40.649 -0.000 -0.000 0.000 3/34992 110.0 34.188 34.188 34.188 -0.000 -0.000 0.000 3/34992 120.0 29.318 29.318 29.318 -0.000 -0.000 0.000 3/34992 130.0 25.545 25.545 25.545 -0.000 -0.000 0.000 3/34992 140.0 22.555 22.555 22.555 -0.000 -0.000 0.000 3/34992 150.0 20.139 20.139 20.139 -0.000 -0.000 0.000 3/34992 160.0 18.153 18.153 18.153 -0.000 -0.000 0.000 3/34992 170.0 16.498 16.498 16.498 -0.000 -0.000 0.000 3/34992 180.0 15.102 15.102 15.102 -0.000 -0.000 0.000 3/34992 190.0 13.911 13.911 13.911 -0.000 -0.000 0.000 3/34992 200.0 12.885 12.885 12.885 -0.000 -0.000 0.000 3/34992 210.0 11.994 11.994 11.994 -0.000 -0.000 0.000 3/34992 220.0 11.214 11.214 11.214 -0.000 -0.000 0.000 3/34992 230.0 10.526 10.526 10.526 -0.000 -0.000 0.000 3/34992 240.0 9.916 9.916 9.916 -0.000 -0.000 0.000 3/34992 250.0 9.372 9.372 9.372 -0.000 -0.000 0.000 3/34992 260.0 8.884 8.884 8.884 -0.000 -0.000 0.000 3/34992 270.0 8.444 8.444 8.444 -0.000 -0.000 0.000 3/34992 280.0 8.045 8.045 8.045 -0.000 -0.000 0.000 3/34992 290.0 7.682 7.682 7.682 -0.000 -0.000 0.000 3/34992 300.0 7.351 7.351 7.351 -0.000 -0.000 0.000 3/34992 310.0 7.048 7.048 7.048 -0.000 -0.000 0.000 3/34992 320.0 6.769 6.769 6.769 -0.000 -0.000 0.000 3/34992 330.0 6.512 6.512 6.512 -0.000 -0.000 0.000 3/34992 340.0 6.274 6.274 6.274 -0.000 -0.000 0.000 3/34992 350.0 6.053 6.053 6.053 -0.000 -0.000 0.000 3/34992 360.0 5.847 5.847 5.847 -0.000 -0.000 0.000 3/34992 370.0 5.655 5.655 5.655 -0.000 -0.000 0.000 3/34992 380.0 5.476 5.476 5.476 -0.000 -0.000 0.000 3/34992 390.0 5.308 5.308 5.308 -0.000 -0.000 0.000 3/34992 400.0 5.151 5.151 5.151 -0.000 -0.000 0.000 3/34992 410.0 5.003 5.003 5.003 -0.000 -0.000 0.000 3/34992 420.0 4.863 4.863 4.863 -0.000 -0.000 0.000 3/34992 430.0 4.731 4.731 4.731 -0.000 -0.000 0.000 3/34992 440.0 4.606 4.606 4.606 -0.000 -0.000 0.000 3/34992 450.0 4.488 4.488 4.488 -0.000 -0.000 0.000 3/34992 460.0 4.376 4.376 4.376 -0.000 -0.000 0.000 3/34992 470.0 4.270 4.270 4.270 -0.000 -0.000 0.000 3/34992 480.0 4.169 4.169 4.169 -0.000 -0.000 0.000 3/34992 490.0 4.073 4.073 4.073 -0.000 -0.000 0.000 3/34992 500.0 3.981 3.981 3.981 -0.000 -0.000 0.000 3/34992 510.0 3.893 3.893 3.893 -0.000 -0.000 0.000 3/34992 520.0 3.810 3.810 3.810 -0.000 -0.000 0.000 3/34992 530.0 3.730 3.730 3.730 -0.000 -0.000 0.000 3/34992 540.0 3.653 3.653 3.653 -0.000 -0.000 0.000 3/34992 550.0 3.579 3.579 3.579 -0.000 -0.000 0.000 3/34992 560.0 3.509 3.509 3.509 -0.000 -0.000 0.000 3/34992 570.0 3.441 3.441 3.441 -0.000 -0.000 0.000 3/34992 580.0 3.376 3.376 3.376 -0.000 -0.000 0.000 3/34992 590.0 3.314 3.314 3.314 -0.000 -0.000 0.000 3/34992 600.0 3.253 3.253 3.253 -0.000 -0.000 0.000 3/34992 610.0 3.195 3.195 3.195 -0.000 -0.000 0.000 3/34992 620.0 3.139 3.139 3.139 -0.000 -0.000 0.000 3/34992 630.0 3.085 3.085 3.085 -0.000 -0.000 0.000 3/34992 640.0 3.033 3.033 3.033 -0.000 -0.000 0.000 3/34992 650.0 2.983 2.983 2.983 -0.000 -0.000 0.000 3/34992 660.0 2.934 2.934 2.934 -0.000 -0.000 0.000 3/34992 670.0 2.887 2.887 2.887 -0.000 -0.000 0.000 3/34992 680.0 2.842 2.842 2.842 -0.000 -0.000 0.000 3/34992 690.0 2.798 2.798 2.798 -0.000 -0.000 0.000 3/34992 700.0 2.755 2.755 2.755 -0.000 -0.000 0.000 3/34992 710.0 2.714 2.714 2.714 -0.000 -0.000 0.000 3/34992 720.0 2.674 2.674 2.674 -0.000 -0.000 0.000 3/34992 730.0 2.635 2.635 2.635 -0.000 -0.000 0.000 3/34992 740.0 2.597 2.597 2.597 -0.000 -0.000 0.000 3/34992 750.0 2.561 2.561 2.561 -0.000 -0.000 0.000 3/34992 760.0 2.525 2.525 2.525 -0.000 -0.000 0.000 3/34992 770.0 2.490 2.490 2.490 -0.000 -0.000 0.000 3/34992 780.0 2.457 2.457 2.457 -0.000 -0.000 0.000 3/34992 790.0 2.424 2.424 2.424 -0.000 -0.000 0.000 3/34992 800.0 2.392 2.392 2.392 -0.000 -0.000 0.000 3/34992 810.0 2.361 2.361 2.361 -0.000 -0.000 0.000 3/34992 820.0 2.331 2.331 2.331 -0.000 -0.000 0.000 3/34992 830.0 2.301 2.301 2.301 -0.000 -0.000 0.000 3/34992 840.0 2.273 2.273 2.273 -0.000 -0.000 0.000 3/34992 850.0 2.245 2.245 2.245 -0.000 -0.000 0.000 3/34992 860.0 2.217 2.217 2.217 -0.000 -0.000 0.000 3/34992 870.0 2.191 2.191 2.191 -0.000 -0.000 0.000 3/34992 880.0 2.165 2.165 2.165 -0.000 -0.000 0.000 3/34992 890.0 2.140 2.140 2.140 -0.000 -0.000 0.000 3/34992 900.0 2.115 2.115 2.115 -0.000 -0.000 0.000 3/34992 910.0 2.091 2.091 2.091 -0.000 -0.000 0.000 3/34992 920.0 2.067 2.067 2.067 -0.000 -0.000 0.000 3/34992 930.0 2.044 2.044 2.044 -0.000 -0.000 0.000 3/34992 940.0 2.021 2.021 2.021 -0.000 -0.000 0.000 3/34992 950.0 1.999 1.999 1.999 -0.000 -0.000 0.000 3/34992 960.0 1.978 1.978 1.978 -0.000 -0.000 0.000 3/34992 970.0 1.957 1.957 1.957 -0.000 -0.000 0.000 3/34992 980.0 1.936 1.936 1.936 -0.000 -0.000 0.000 3/34992 990.0 1.916 1.916 1.916 -0.000 -0.000 0.000 3/34992 1000.0 1.896 1.896 1.896 -0.000 -0.000 0.000 3/34992 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:46:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|