----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:47:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.603906465000000 4.603906465000000 b 4.603906465000000 0.000000000000000 4.603906465000000 c 4.603906465000000 4.603906465000000 0.000000000000000 Atomic positions (fractional): *1 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 2 O 0.88793165102146 0.88793165102146 0.33620504693561 15.999 3 O 0.88793165102146 0.33620504693561 0.88793165102146 15.999 4 O 0.33620504693561 0.88793165102146 0.88793165102146 15.999 5 O 0.36206834897854 0.91379495306439 0.36206834897854 15.999 6 O 0.91379495306439 0.36206834897854 0.36206834897854 15.999 7 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 8 O 0.36206834897854 0.36206834897854 0.91379495306439 15.999 *9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *11 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 12 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 13 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.207812929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.207812929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.207812929999999 Atomic positions (fractional): *1 O 0.36206834897854 0.86206834897854 0.86206834897854 15.999 > 1 2 O 0.11206834897854 0.11206834897854 0.88793165102146 15.999 > 2 3 O 0.11206834897854 0.38793165102146 0.61206834897854 15.999 > 3 4 O 0.38793165102146 0.11206834897854 0.61206834897854 15.999 > 4 5 O 0.13793165102146 0.86206834897854 0.63793165102146 15.999 > 5 6 O 0.86206834897854 0.13793165102146 0.63793165102146 15.999 > 6 7 O 0.38793165102146 0.38793165102146 0.88793165102146 15.999 > 7 8 O 0.63793165102146 0.13793165102146 0.86206834897854 15.999 > 8 9 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 > 1 10 O 0.11206834897854 0.61206834897854 0.38793165102146 15.999 > 2 11 O 0.11206834897854 0.88793165102146 0.11206834897854 15.999 > 3 12 O 0.38793165102146 0.61206834897854 0.11206834897854 15.999 > 4 13 O 0.13793165102146 0.36206834897854 0.13793165102146 15.999 > 5 14 O 0.86206834897854 0.63793165102146 0.13793165102146 15.999 > 6 15 O 0.38793165102146 0.88793165102146 0.38793165102146 15.999 > 7 16 O 0.63793165102146 0.63793165102146 0.36206834897854 15.999 > 8 17 O 0.86206834897854 0.86206834897854 0.36206834897854 15.999 > 1 18 O 0.61206834897854 0.11206834897854 0.38793165102146 15.999 > 2 19 O 0.61206834897854 0.38793165102146 0.11206834897854 15.999 > 3 20 O 0.88793165102146 0.11206834897854 0.11206834897854 15.999 > 4 21 O 0.63793165102146 0.86206834897854 0.13793165102146 15.999 > 5 22 O 0.36206834897854 0.13793165102146 0.13793165102146 15.999 > 6 23 O 0.88793165102146 0.38793165102146 0.38793165102146 15.999 > 7 24 O 0.13793165102146 0.13793165102146 0.36206834897854 15.999 > 8 25 O 0.86206834897854 0.36206834897854 0.86206834897854 15.999 > 1 26 O 0.61206834897854 0.61206834897854 0.88793165102146 15.999 > 2 27 O 0.61206834897854 0.88793165102146 0.61206834897854 15.999 > 3 28 O 0.88793165102146 0.61206834897854 0.61206834897854 15.999 > 4 29 O 0.63793165102146 0.36206834897854 0.63793165102146 15.999 > 5 30 O 0.36206834897854 0.63793165102146 0.63793165102146 15.999 > 6 31 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 > 7 32 O 0.13793165102146 0.63793165102146 0.86206834897854 15.999 > 8 *33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 10 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 9 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 10 *41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 42 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 12 43 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 13 44 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 14 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 46 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 12 47 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 13 48 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 14 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 50 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 12 51 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 13 52 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 14 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 54 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 12 55 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 13 56 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.207812929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.207812929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.207812929999999 Atomic positions (fractional): *1 O 0.36206834897854 0.86206834897854 0.86206834897854 15.999 > 1 2 O 0.11206834897854 0.11206834897854 0.88793165102146 15.999 > 2 3 O 0.11206834897854 0.38793165102146 0.61206834897854 15.999 > 3 4 O 0.38793165102146 0.11206834897854 0.61206834897854 15.999 > 4 5 O 0.13793165102146 0.86206834897854 0.63793165102146 15.999 > 5 6 O 0.86206834897854 0.13793165102146 0.63793165102146 15.999 > 6 7 O 0.38793165102146 0.38793165102146 0.88793165102146 15.999 > 7 8 O 0.63793165102146 0.13793165102146 0.86206834897854 15.999 > 8 9 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 > 1 10 O 0.11206834897854 0.61206834897854 0.38793165102146 15.999 > 2 11 O 0.11206834897854 0.88793165102146 0.11206834897854 15.999 > 3 12 O 0.38793165102146 0.61206834897854 0.11206834897854 15.999 > 4 13 O 0.13793165102146 0.36206834897854 0.13793165102146 15.999 > 5 14 O 0.86206834897854 0.63793165102146 0.13793165102146 15.999 > 6 15 O 0.38793165102146 0.88793165102146 0.38793165102146 15.999 > 7 16 O 0.63793165102146 0.63793165102146 0.36206834897854 15.999 > 8 17 O 0.86206834897854 0.86206834897854 0.36206834897854 15.999 > 1 18 O 0.61206834897854 0.11206834897854 0.38793165102146 15.999 > 2 19 O 0.61206834897854 0.38793165102146 0.11206834897854 15.999 > 3 20 O 0.88793165102146 0.11206834897854 0.11206834897854 15.999 > 4 21 O 0.63793165102146 0.86206834897854 0.13793165102146 15.999 > 5 22 O 0.36206834897854 0.13793165102146 0.13793165102146 15.999 > 6 23 O 0.88793165102146 0.38793165102146 0.38793165102146 15.999 > 7 24 O 0.13793165102146 0.13793165102146 0.36206834897854 15.999 > 8 25 O 0.86206834897854 0.36206834897854 0.86206834897854 15.999 > 1 26 O 0.61206834897854 0.61206834897854 0.88793165102146 15.999 > 2 27 O 0.61206834897854 0.88793165102146 0.61206834897854 15.999 > 3 28 O 0.88793165102146 0.61206834897854 0.61206834897854 15.999 > 4 29 O 0.63793165102146 0.36206834897854 0.63793165102146 15.999 > 5 30 O 0.36206834897854 0.63793165102146 0.63793165102146 15.999 > 6 31 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 > 7 32 O 0.13793165102146 0.63793165102146 0.86206834897854 15.999 > 8 *33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 10 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 9 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 10 *41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 42 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 12 43 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 13 44 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 14 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 46 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 12 47 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 13 48 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 14 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 50 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 12 51 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 13 52 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 14 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 54 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 12 55 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 13 56 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0352961 0.0000000 0.0000000 0.0000000 5.0352961 0.0000000 0.0000000 0.0000000 5.0352961 -------------------------- Born effective charges -------------------------- 1 O -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 2 O -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 3 O -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 4 O -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 5 O -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 6 O -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 7 O -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 8 O -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 9 Cd 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 10 Cd 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 11 In 3.0636248 0.3088504 -0.3088504 0.3088504 3.0636248 -0.3088504 -0.3088504 -0.3088504 3.0636248 12 In 3.0636248 0.3088504 0.3088504 0.3088504 3.0636248 0.3088504 0.3088504 0.3088504 3.0636248 13 In 3.0636248 -0.3088504 -0.3088504 -0.3088504 3.0636248 0.3088504 -0.3088504 0.3088504 3.0636248 14 In 3.0636248 -0.3088504 0.3088504 -0.3088504 3.0636248 -0.3088504 0.3088504 -0.3088504 3.0636248 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:47:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:47:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.603906465000000 4.603906465000000 b 4.603906465000000 0.000000000000000 4.603906465000000 c 4.603906465000000 4.603906465000000 0.000000000000000 Atomic positions (fractional): 1 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 2 O 0.88793165102146 0.88793165102146 0.33620504693561 15.999 3 O 0.88793165102146 0.33620504693561 0.88793165102146 15.999 4 O 0.33620504693561 0.88793165102146 0.88793165102146 15.999 5 O 0.36206834897854 0.91379495306439 0.36206834897854 15.999 6 O 0.91379495306439 0.36206834897854 0.36206834897854 15.999 7 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 8 O 0.36206834897854 0.36206834897854 0.91379495306439 15.999 9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 12 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 13 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.207812929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.207812929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.207812929999999 Atomic positions (fractional): 1 O 0.36206834897854 0.86206834897854 0.86206834897854 15.999 > 1 2 O 0.11206834897854 0.11206834897854 0.88793165102146 15.999 > 2 3 O 0.11206834897854 0.38793165102146 0.61206834897854 15.999 > 3 4 O 0.38793165102146 0.11206834897854 0.61206834897854 15.999 > 4 5 O 0.13793165102146 0.86206834897854 0.63793165102146 15.999 > 5 6 O 0.86206834897854 0.13793165102146 0.63793165102146 15.999 > 6 7 O 0.38793165102146 0.38793165102146 0.88793165102146 15.999 > 7 8 O 0.63793165102146 0.13793165102146 0.86206834897854 15.999 > 8 9 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 > 1 10 O 0.11206834897854 0.61206834897854 0.38793165102146 15.999 > 2 11 O 0.11206834897854 0.88793165102146 0.11206834897854 15.999 > 3 12 O 0.38793165102146 0.61206834897854 0.11206834897854 15.999 > 4 13 O 0.13793165102146 0.36206834897854 0.13793165102146 15.999 > 5 14 O 0.86206834897854 0.63793165102146 0.13793165102146 15.999 > 6 15 O 0.38793165102146 0.88793165102146 0.38793165102146 15.999 > 7 16 O 0.63793165102146 0.63793165102146 0.36206834897854 15.999 > 8 17 O 0.86206834897854 0.86206834897854 0.36206834897854 15.999 > 1 18 O 0.61206834897854 0.11206834897854 0.38793165102146 15.999 > 2 19 O 0.61206834897854 0.38793165102146 0.11206834897854 15.999 > 3 20 O 0.88793165102146 0.11206834897854 0.11206834897854 15.999 > 4 21 O 0.63793165102146 0.86206834897854 0.13793165102146 15.999 > 5 22 O 0.36206834897854 0.13793165102146 0.13793165102146 15.999 > 6 23 O 0.88793165102146 0.38793165102146 0.38793165102146 15.999 > 7 24 O 0.13793165102146 0.13793165102146 0.36206834897854 15.999 > 8 25 O 0.86206834897854 0.36206834897854 0.86206834897854 15.999 > 1 26 O 0.61206834897854 0.61206834897854 0.88793165102146 15.999 > 2 27 O 0.61206834897854 0.88793165102146 0.61206834897854 15.999 > 3 28 O 0.88793165102146 0.61206834897854 0.61206834897854 15.999 > 4 29 O 0.63793165102146 0.36206834897854 0.63793165102146 15.999 > 5 30 O 0.36206834897854 0.63793165102146 0.63793165102146 15.999 > 6 31 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 > 7 32 O 0.13793165102146 0.63793165102146 0.86206834897854 15.999 > 8 33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 34 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 34 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 34 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 34 41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 41 42 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 42 43 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 43 44 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 44 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 41 46 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 42 47 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 43 48 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 44 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 41 50 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 42 51 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 43 52 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 44 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 41 54 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 42 55 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 43 56 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0352961 0.0000000 0.0000000 0.0000000 5.0352961 0.0000000 0.0000000 0.0000000 5.0352961 -------------------------- Born effective charges -------------------------- 1 O -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 2 O -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 3 O -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 4 O -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 5 O -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 6 O -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 7 O -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 8 O -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 9 Cd 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 10 Cd 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 11 In 3.0636248 0.3088504 -0.3088504 0.3088504 3.0636248 -0.3088504 -0.3088504 -0.3088504 3.0636248 12 In 3.0636248 0.3088504 0.3088504 0.3088504 3.0636248 0.3088504 0.3088504 0.3088504 3.0636248 13 In 3.0636248 -0.3088504 -0.3088504 -0.3088504 3.0636248 0.3088504 -0.3088504 0.3088504 3.0636248 14 In 3.0636248 -0.3088504 0.3088504 -0.3088504 3.0636248 -0.3088504 0.3088504 -0.3088504 3.0636248 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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: 0.00000008 (xzy) 0.00000008 (xzy) 0.00000008 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:47:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:47:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.603906465000000 4.603906465000000 b 4.603906465000000 0.000000000000000 4.603906465000000 c 4.603906465000000 4.603906465000000 0.000000000000000 Atomic positions (fractional): 1 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 2 O 0.88793165102146 0.88793165102146 0.33620504693561 15.999 3 O 0.88793165102146 0.33620504693561 0.88793165102146 15.999 4 O 0.33620504693561 0.88793165102146 0.88793165102146 15.999 5 O 0.36206834897854 0.91379495306439 0.36206834897854 15.999 6 O 0.91379495306439 0.36206834897854 0.36206834897854 15.999 7 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 8 O 0.36206834897854 0.36206834897854 0.91379495306439 15.999 9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 12 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 13 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.207812929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.207812929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.207812929999999 Atomic positions (fractional): 1 O 0.36206834897854 0.86206834897854 0.86206834897854 15.999 > 1 2 O 0.11206834897854 0.11206834897854 0.88793165102146 15.999 > 2 3 O 0.11206834897854 0.38793165102146 0.61206834897854 15.999 > 3 4 O 0.38793165102146 0.11206834897854 0.61206834897854 15.999 > 4 5 O 0.13793165102146 0.86206834897854 0.63793165102146 15.999 > 5 6 O 0.86206834897854 0.13793165102146 0.63793165102146 15.999 > 6 7 O 0.38793165102146 0.38793165102146 0.88793165102146 15.999 > 7 8 O 0.63793165102146 0.13793165102146 0.86206834897854 15.999 > 8 9 O 0.36206834897854 0.36206834897854 0.36206834897854 15.999 > 1 10 O 0.11206834897854 0.61206834897854 0.38793165102146 15.999 > 2 11 O 0.11206834897854 0.88793165102146 0.11206834897854 15.999 > 3 12 O 0.38793165102146 0.61206834897854 0.11206834897854 15.999 > 4 13 O 0.13793165102146 0.36206834897854 0.13793165102146 15.999 > 5 14 O 0.86206834897854 0.63793165102146 0.13793165102146 15.999 > 6 15 O 0.38793165102146 0.88793165102146 0.38793165102146 15.999 > 7 16 O 0.63793165102146 0.63793165102146 0.36206834897854 15.999 > 8 17 O 0.86206834897854 0.86206834897854 0.36206834897854 15.999 > 1 18 O 0.61206834897854 0.11206834897854 0.38793165102146 15.999 > 2 19 O 0.61206834897854 0.38793165102146 0.11206834897854 15.999 > 3 20 O 0.88793165102146 0.11206834897854 0.11206834897854 15.999 > 4 21 O 0.63793165102146 0.86206834897854 0.13793165102146 15.999 > 5 22 O 0.36206834897854 0.13793165102146 0.13793165102146 15.999 > 6 23 O 0.88793165102146 0.38793165102146 0.38793165102146 15.999 > 7 24 O 0.13793165102146 0.13793165102146 0.36206834897854 15.999 > 8 25 O 0.86206834897854 0.36206834897854 0.86206834897854 15.999 > 1 26 O 0.61206834897854 0.61206834897854 0.88793165102146 15.999 > 2 27 O 0.61206834897854 0.88793165102146 0.61206834897854 15.999 > 3 28 O 0.88793165102146 0.61206834897854 0.61206834897854 15.999 > 4 29 O 0.63793165102146 0.36206834897854 0.63793165102146 15.999 > 5 30 O 0.36206834897854 0.63793165102146 0.63793165102146 15.999 > 6 31 O 0.88793165102146 0.88793165102146 0.88793165102146 15.999 > 7 32 O 0.13793165102146 0.63793165102146 0.86206834897854 15.999 > 8 33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 34 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 34 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 34 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 34 41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 41 42 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 42 43 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 43 44 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 44 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 41 46 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 42 47 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 43 48 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 44 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 41 50 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 42 51 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 43 52 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 44 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 41 54 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 42 55 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 43 56 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0352961 0.0000000 0.0000000 0.0000000 5.0352961 0.0000000 0.0000000 0.0000000 5.0352961 -------------------------- Born effective charges -------------------------- 1 O -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 2 O -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 3 O -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 4 O -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 5 O -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 0.1534805 -0.1534805 0.1534805 -2.1500055 6 O -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 7 O -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 -0.1534805 -0.1534805 -0.1534805 -2.1500055 8 O -2.1500055 -0.1534805 0.1534805 -0.1534805 -2.1500055 0.1534805 0.1534805 0.1534805 -2.1500055 9 Cd 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 10 Cd 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 0.0000000 0.0000000 0.0000000 2.4727723 11 In 3.0636248 0.3088504 -0.3088504 0.3088504 3.0636248 -0.3088504 -0.3088504 -0.3088504 3.0636248 12 In 3.0636248 0.3088504 0.3088504 0.3088504 3.0636248 0.3088504 0.3088504 0.3088504 3.0636248 13 In 3.0636248 -0.3088504 -0.3088504 -0.3088504 3.0636248 0.3088504 -0.3088504 0.3088504 3.0636248 14 In 3.0636248 -0.3088504 0.3088504 -0.3088504 3.0636248 -0.3088504 0.3088504 -0.3088504 3.0636248 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xzy) 0.00000008 (xzy) 0.00000008 (xyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.72, Number of G-points: 307, Lambda: 0.17 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 -0.000 -0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 -0.000 0.000) 0.000 3.597 ( -0.000 0.000 -0.000) 0.000 3.597 ( 0.000 -0.000 0.000) 0.000 4.645 ( 0.000 0.000 -0.000) 0.000 4.645 ( -0.000 0.000 -0.000) 0.000 6.901 ( 0.000 -0.000 0.000) 0.000 6.901 ( -0.000 0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 -0.000 0.000) 0.000 9.035 ( 0.000 0.000 0.000) 0.000 9.035 ( 0.000 -0.000 0.000) 0.000 9.035 ( -0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.665 ( -0.000 0.000 -0.000) 0.000 10.574 ( -0.000 0.000 -0.000) 0.000 10.574 ( -0.000 0.000 0.000) 0.000 10.574 ( 0.000 -0.000 -0.000) 0.000 11.087 ( 0.000 -0.000 0.000) 0.000 11.087 ( 0.000 0.000 -0.000) 0.000 11.087 ( 0.000 -0.000 -0.000) 0.000 12.134 ( 0.000 -0.000 0.000) 0.000 12.134 ( 0.000 -0.000 0.000) 0.000 12.134 ( 0.000 0.000 -0.000) 0.000 13.592 ( 0.000 -0.000 0.000) 0.000 13.592 ( 0.000 0.000 0.000) 0.000 14.175 ( -0.000 0.000 0.000) 0.000 14.175 ( -0.000 0.000 0.000) 0.000 14.175 ( 0.000 0.000 0.000) 0.000 15.014 ( -0.000 0.000 -0.000) 0.000 15.014 ( -0.000 0.000 0.000) 0.000 15.014 ( 0.000 -0.000 -0.000) 0.000 17.149 ( 0.000 0.000 -0.000) 0.000 17.475 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -13.493 13.493 13.493) 23.371 0.504 ( -13.493 13.493 13.493) 23.371 1.175 ( -31.694 31.694 31.694) 54.896 2.453 ( 1.203 -1.203 -1.203) 2.084 2.553 ( -3.475 3.475 3.475) 6.018 2.553 ( -3.475 3.475 3.475) 6.018 3.371 ( -2.305 2.305 2.305) 3.992 3.371 ( -2.305 2.305 2.305) 3.992 3.502 ( -3.088 3.088 3.088) 5.349 3.516 ( 3.713 -3.713 -3.713) 6.430 3.516 ( 3.713 -3.713 -3.713) 6.430 3.588 ( -0.372 0.372 0.372) 0.644 4.714 ( -3.300 3.300 3.300) 5.717 4.714 ( -3.300 3.300 3.300) 5.717 6.843 ( 3.159 -3.159 -3.159) 5.472 6.843 ( 3.159 -3.159 -3.159) 5.472 6.876 ( 4.191 -4.191 -4.191) 7.259 8.393 ( 4.511 -4.511 -4.511) 7.814 9.085 ( -2.238 2.238 2.238) 3.876 9.085 ( -2.238 2.238 2.238) 3.876 9.095 ( -3.196 3.196 3.196) 5.535 9.695 ( -2.150 2.150 2.150) 3.723 9.695 ( -2.150 2.150 2.150) 3.723 10.620 ( -2.355 2.355 2.355) 4.080 10.620 ( -2.355 2.355 2.355) 4.080 11.066 ( 1.171 -1.171 -1.171) 2.028 11.128 ( -2.129 2.129 2.129) 3.688 11.128 ( -2.129 2.129 2.129) 3.688 12.187 ( -2.754 2.754 2.754) 4.771 12.203 ( -3.715 3.715 3.715) 6.434 12.203 ( -3.715 3.715 3.715) 6.434 13.254 ( -4.678 4.678 4.678) 8.102 13.559 ( 1.835 -1.835 -1.835) 3.178 13.559 ( 1.835 -1.835 -1.835) 3.178 14.172 ( 0.103 -0.103 -0.103) 0.178 14.172 ( 0.103 -0.103 -0.103) 0.178 14.989 ( 1.408 -1.408 -1.408) 2.439 14.989 ( 1.408 -1.408 -1.408) 2.439 15.067 ( -2.848 2.848 2.848) 4.933 16.244 ( -1.372 1.372 1.372) 2.376 17.128 ( 1.057 -1.057 -1.057) 1.831 17.465 ( 0.607 -0.607 -0.607) 1.052 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -11.872 11.872 11.872) 20.562 0.965 ( -11.872 11.872 11.872) 20.562 2.257 ( -27.327 27.327 27.327) 47.332 2.396 ( 1.816 -1.816 -1.816) 3.146 2.635 ( 0.152 -0.152 -0.152) 0.264 2.635 ( 0.152 -0.152 -0.152) 0.264 3.363 ( 2.931 -2.931 -2.931) 5.077 3.363 ( 2.931 -2.931 -2.931) 5.077 3.508 ( 1.164 -1.164 -1.164) 2.016 3.559 ( -7.258 7.258 7.258) 12.571 3.559 ( -7.258 7.258 7.258) 12.571 3.770 ( -8.251 8.251 8.251) 14.291 4.843 ( -3.345 3.345 3.345) 5.793 4.843 ( -3.345 3.345 3.345) 5.793 6.646 ( 8.596 -8.596 -8.596) 14.889 6.682 ( 5.527 -5.527 -5.527) 9.572 6.682 ( 5.527 -5.527 -5.527) 9.572 8.176 ( 7.024 -7.024 -7.024) 12.165 9.149 ( -0.917 0.917 0.917) 1.588 9.149 ( -0.917 0.917 0.917) 1.588 9.252 ( -5.183 5.183 5.183) 8.978 9.857 ( -6.802 6.802 6.802) 11.781 9.857 ( -6.802 6.802 6.802) 11.781 10.723 ( -3.026 3.026 3.026) 5.242 10.723 ( -3.026 3.026 3.026) 5.242 11.005 ( 2.130 -2.130 -2.130) 3.690 11.227 ( -3.109 3.109 3.109) 5.384 11.227 ( -3.109 3.109 3.109) 5.384 12.312 ( -3.796 3.796 3.796) 6.575 12.388 ( -6.192 6.192 6.192) 10.726 12.388 ( -6.192 6.192 6.192) 10.726 13.458 ( 3.706 -3.706 -3.706) 6.419 13.458 ( 3.706 -3.706 -3.706) 6.419 13.488 ( -7.802 7.802 7.802) 13.513 14.177 ( -0.576 0.576 0.576) 0.998 14.177 ( -0.576 0.576 0.576) 0.998 14.911 ( 2.884 -2.884 -2.884) 4.996 14.911 ( 2.884 -2.884 -2.884) 4.996 15.210 ( -4.837 4.837 4.837) 8.378 16.298 ( -1.241 1.241 1.241) 2.150 17.084 ( 1.119 -1.119 -1.119) 1.939 17.428 ( 1.431 -1.431 -1.431) 2.478 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -9.657 9.657 9.657) 16.727 1.357 ( -9.657 9.657 9.657) 16.727 2.332 ( 1.575 -1.575 -1.575) 2.727 2.527 ( 5.093 -5.093 -5.093) 8.821 2.527 ( 5.093 -5.093 -5.093) 8.821 3.037 ( -13.018 13.018 13.018) 22.548 3.295 ( 0.905 -0.905 -0.905) 1.567 3.295 ( 0.905 -0.905 -0.905) 1.567 3.520 ( -3.439 3.439 3.439) 5.956 3.892 ( -10.039 10.039 10.039) 17.388 3.892 ( -10.039 10.039 10.039) 17.388 4.158 ( -13.678 13.678 13.678) 23.691 4.932 ( -1.415 1.415 1.415) 2.450 4.932 ( -1.415 1.415 1.415) 2.450 6.253 ( 13.000 -13.000 -13.000) 22.517 6.466 ( 5.897 -5.897 -5.897) 10.214 6.466 ( 5.897 -5.897 -5.897) 10.214 7.925 ( 6.240 -6.240 -6.240) 10.808 9.157 ( 0.153 -0.153 -0.153) 0.264 9.157 ( 0.153 -0.153 -0.153) 0.264 9.444 ( -5.024 5.024 5.024) 8.702 10.140 ( -7.866 7.866 7.866) 13.624 10.140 ( -7.866 7.866 7.866) 13.624 10.824 ( -2.384 2.384 2.384) 4.130 10.824 ( -2.384 2.384 2.384) 4.130 10.920 ( 2.386 -2.386 -2.386) 4.132 11.335 ( -2.626 2.626 2.626) 4.549 11.335 ( -2.626 2.626 2.626) 4.549 12.440 ( -3.043 3.043 3.043) 5.271 12.623 ( -6.437 6.437 6.437) 11.148 12.623 ( -6.437 6.437 6.437) 11.148 13.298 ( 4.914 -4.914 -4.914) 8.512 13.298 ( 4.914 -4.914 -4.914) 8.512 13.776 ( -7.414 7.414 7.414) 12.841 14.223 ( -1.990 1.990 1.990) 3.447 14.223 ( -1.990 1.990 1.990) 3.447 14.784 ( 4.010 -4.010 -4.010) 6.945 14.784 ( 4.010 -4.010 -4.010) 6.945 15.401 ( -5.453 5.453 5.453) 9.445 16.304 ( 1.142 -1.142 -1.142) 1.977 17.073 ( -0.788 0.788 0.788) 1.365 17.359 ( 2.414 -2.414 -2.414) 4.181 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -5.013 5.013 5.013) 8.682 1.638 ( -5.013 5.013 5.013) 8.682 2.291 ( 0.617 -0.617 -0.617) 1.068 2.341 ( 3.900 -3.900 -3.900) 6.754 2.341 ( 3.900 -3.900 -3.900) 6.754 3.213 ( -0.632 0.632 0.632) 1.095 3.279 ( 0.154 -0.154 -0.154) 0.266 3.279 ( 0.154 -0.154 -0.154) 0.266 3.708 ( -3.731 3.731 3.731) 6.462 4.195 ( -5.285 5.285 5.285) 9.154 4.195 ( -5.285 5.285 5.285) 9.154 4.719 ( -14.271 14.271 14.271) 24.718 4.946 ( 0.312 -0.312 -0.312) 0.541 4.946 ( 0.312 -0.312 -0.312) 0.541 5.750 ( 12.657 -12.657 -12.657) 21.923 6.298 ( 2.741 -2.741 -2.741) 4.747 6.298 ( 2.741 -2.741 -2.741) 4.747 7.761 ( 2.463 -2.463 -2.463) 4.265 9.151 ( 0.127 -0.127 -0.127) 0.220 9.151 ( 0.127 -0.127 -0.127) 0.220 9.582 ( -2.186 2.186 2.186) 3.786 10.359 ( -3.432 3.432 3.432) 5.944 10.359 ( -3.432 3.432 3.432) 5.944 10.851 ( 1.155 -1.155 -1.155) 2.000 10.885 ( -0.916 0.916 0.916) 1.586 10.885 ( -0.916 0.916 0.916) 1.586 11.404 ( -1.039 1.039 1.039) 1.799 11.404 ( -1.039 1.039 1.039) 1.799 12.518 ( -1.147 1.147 1.147) 1.987 12.825 ( -4.140 4.140 4.140) 7.170 12.825 ( -4.140 4.140 4.140) 7.170 13.128 ( 3.812 -3.812 -3.812) 6.602 13.128 ( 3.812 -3.812 -3.812) 6.602 13.975 ( -3.054 3.054 3.054) 5.290 14.308 ( -2.126 2.126 2.126) 3.682 14.308 ( -2.126 2.126 2.126) 3.682 14.646 ( 2.911 -2.911 -2.911) 5.042 14.646 ( 2.911 -2.911 -2.911) 5.042 15.570 ( -3.108 3.108 3.108) 5.383 16.234 ( 1.838 -1.838 -1.838) 3.184 17.142 ( -2.797 2.797 2.797) 4.844 17.257 ( 3.115 -3.115 -3.115) 5.396 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 -0.000 27.420) 27.420 0.687 ( 0.000 -0.000 27.420) 27.420 1.253 ( 0.000 -0.000 50.663) 50.663 2.510 ( 0.000 -0.000 1.691) 1.691 2.510 ( 0.000 -0.000 1.691) 1.691 2.583 ( 0.000 -0.000 8.547) 8.547 3.374 ( -0.000 0.000 -14.108) 14.108 3.412 ( 0.000 -0.000 6.888) 6.888 3.412 ( 0.000 -0.000 6.888) 6.888 3.489 ( 0.000 -0.000 4.681) 4.681 3.594 ( 0.000 -0.000 0.144) 0.144 3.594 ( 0.000 -0.000 0.144) 0.144 4.603 ( -0.000 0.000 -3.505) 3.505 4.830 ( 0.000 -0.000 11.342) 11.342 6.809 ( -0.000 0.000 -7.596) 7.596 6.809 ( -0.000 0.000 -7.596) 7.596 6.883 ( -0.000 0.000 -5.416) 5.416 8.363 ( -0.000 0.000 -9.404) 9.404 9.045 ( 0.000 -0.000 0.802) 0.802 9.147 ( 0.000 -0.000 8.938) 8.938 9.147 ( 0.000 -0.000 8.938) 8.938 9.605 ( -0.000 0.000 -4.479) 4.479 9.861 ( 0.000 -0.000 15.790) 15.790 10.619 ( 0.000 -0.000 3.600) 3.600 10.619 ( 0.000 -0.000 3.600) 3.600 11.058 ( -0.000 0.000 -2.432) 2.432 11.058 ( -0.000 0.000 -2.432) 2.432 11.221 ( 0.000 -0.000 10.457) 10.457 12.233 ( 0.000 -0.000 8.243) 8.243 12.233 ( 0.000 -0.000 8.243) 8.243 12.291 ( 0.000 -0.000 12.373) 12.373 13.237 ( 0.000 -0.000 5.582) 5.582 13.539 ( -0.000 0.000 -4.304) 4.304 13.558 ( -0.000 0.000 -2.732) 2.732 14.162 ( -0.000 0.000 -0.970) 0.970 14.162 ( -0.000 0.000 -0.970) 0.970 14.987 ( -0.000 0.000 -2.490) 2.490 14.987 ( -0.000 0.000 -2.490) 2.490 15.074 ( 0.000 -0.000 4.917) 4.917 16.213 ( -0.000 0.000 -0.297) 0.297 17.120 ( -0.000 0.000 -2.327) 2.327 17.459 ( -0.000 0.000 -1.528) 1.528 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -1.652 1.652 26.017) 26.121 1.053 ( -3.732 3.732 23.549) 24.133 2.086 ( -17.547 17.547 39.114) 46.322 2.476 ( 3.200 -3.200 1.353) 4.723 2.584 ( -3.716 3.716 0.555) 5.285 2.700 ( 0.950 -0.950 7.119) 7.245 3.217 ( -1.335 1.335 -12.081) 12.227 3.458 ( 0.975 -0.975 6.465) 6.610 3.471 ( 3.168 -3.168 0.481) 4.507 3.539 ( 0.110 -0.110 0.056) 0.166 3.633 ( -2.443 2.443 13.508) 13.943 3.742 ( -6.406 6.406 11.200) 14.405 4.624 ( -5.500 5.500 -5.478) 9.514 4.967 ( -0.492 0.492 9.669) 9.694 6.652 ( 3.626 -3.626 -11.907) 12.965 6.667 ( 2.291 -2.291 -10.739) 11.218 6.755 ( 4.135 -4.135 -6.361) 8.641 8.182 ( 3.356 -3.356 -12.733) 13.589 9.104 ( -3.265 3.265 1.073) 4.740 9.250 ( 2.080 -2.080 10.467) 10.873 9.267 ( -0.011 0.011 9.377) 9.377 9.626 ( -6.474 6.474 -2.693) 9.543 10.056 ( 1.312 -1.312 21.785) 21.864 10.693 ( -1.821 1.821 4.214) 4.939 10.721 ( -2.936 2.936 4.967) 6.474 11.006 ( 1.204 -1.204 -3.793) 4.158 11.070 ( -3.895 3.895 -3.294) 6.418 11.370 ( 0.079 -0.079 13.685) 13.686 12.299 ( 1.614 -1.614 9.690) 9.955 12.395 ( -3.009 3.009 11.790) 12.534 12.496 ( -1.056 1.056 15.629) 15.700 13.406 ( -6.377 6.377 7.862) 11.964 13.449 ( 2.037 -2.037 -6.637) 7.236 13.497 ( 1.858 -1.858 -3.512) 4.386 14.157 ( -0.618 0.618 -1.035) 1.355 14.159 ( -0.801 0.801 -0.717) 1.341 14.922 ( 1.729 -1.729 -4.137) 4.806 14.926 ( 1.592 -1.592 -4.392) 4.935 15.186 ( -2.917 2.917 6.899) 8.038 16.252 ( -2.794 2.794 -0.395) 3.971 17.076 ( 0.655 -0.655 -3.196) 3.328 17.426 ( 0.574 -0.574 -2.923) 3.034 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.430 3.430 23.151) 23.654 1.406 ( -4.046 4.046 18.640) 19.499 2.406 ( 3.378 -3.378 0.453) 4.798 2.571 ( 1.828 -1.828 -2.047) 3.297 2.661 ( 7.022 -7.022 3.172) 10.424 2.902 ( -13.184 13.184 21.097) 28.155 3.194 ( -5.068 5.068 -5.645) 9.123 3.374 ( 3.557 -3.557 0.178) 5.034 3.528 ( -0.729 0.729 6.711) 6.790 3.612 ( -7.410 7.410 1.829) 10.638 3.957 ( -5.867 5.867 17.822) 19.658 4.094 ( -8.882 8.882 16.741) 20.929 4.704 ( -6.803 6.803 -6.152) 11.419 5.069 ( 0.490 -0.490 6.371) 6.408 6.337 ( 8.483 -8.483 -15.960) 19.966 6.458 ( 3.094 -3.094 -12.001) 12.774 6.554 ( 6.075 -6.075 -5.562) 10.235 7.928 ( 3.807 -3.807 -13.246) 14.298 9.169 ( -0.372 0.372 1.106) 1.225 9.287 ( 4.755 -4.755 10.113) 12.145 9.398 ( -3.744 3.744 6.061) 8.048 9.845 ( -11.160 11.160 1.024) 15.816 10.315 ( -0.063 0.063 20.389) 20.389 10.791 ( -2.155 2.155 3.239) 4.448 10.835 ( -1.705 1.705 3.973) 4.648 10.914 ( 1.721 -1.721 -4.949) 5.515 11.170 ( -6.013 6.013 -0.041) 8.504 11.529 ( 1.685 -1.685 15.166) 15.352 12.405 ( -1.300 1.300 7.815) 8.028 12.638 ( -3.940 3.940 13.294) 14.414 12.681 ( 0.282 -0.282 12.682) 12.688 13.287 ( 3.474 -3.474 -8.636) 9.936 13.386 ( 3.880 -3.880 -3.224) 6.364 13.690 ( -7.801 7.801 8.755) 14.084 14.180 ( -1.999 1.999 0.231) 2.836 14.192 ( -2.190 2.190 0.330) 3.114 14.806 ( 2.852 -2.852 -6.405) 7.570 14.809 ( 2.703 -2.703 -5.606) 6.785 15.365 ( -4.108 4.108 7.968) 9.861 16.299 ( -1.037 1.037 -0.977) 1.762 17.034 ( -0.839 0.839 -2.887) 3.121 17.359 ( 1.205 -1.205 -4.670) 4.972 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -2.140 2.140 12.612) 12.970 1.713 ( -1.702 1.702 20.729) 20.868 2.323 ( 2.749 -2.749 -2.017) 4.380 2.436 ( 5.933 -5.933 -0.866) 8.435 2.500 ( 8.559 -8.559 5.025) 13.106 3.178 ( -2.266 2.266 0.183) 3.209 3.258 ( -2.127 2.127 -0.020) 3.007 3.317 ( 1.933 -1.933 0.960) 2.898 3.707 ( -3.328 3.328 9.247) 10.376 3.907 ( -13.045 13.045 0.868) 18.469 4.214 ( -2.078 2.078 3.716) 4.738 4.585 ( -12.958 12.958 18.506) 26.044 4.833 ( -6.296 6.296 3.153) 9.445 5.074 ( 3.579 -3.579 1.462) 5.268 5.880 ( 11.737 -11.737 -16.640) 23.503 6.264 ( 1.075 -1.075 -10.145) 10.258 6.361 ( 5.030 -5.030 -2.412) 7.512 7.720 ( 0.782 -0.782 -10.595) 10.652 9.172 ( 0.771 -0.771 1.270) 1.674 9.283 ( 5.380 -5.380 10.040) 12.597 9.559 ( -3.256 3.256 4.370) 6.348 10.134 ( -11.232 11.232 0.553) 15.894 10.457 ( 2.637 -2.637 5.912) 6.990 10.798 ( 0.367 -0.367 -6.500) 6.520 10.881 ( -0.803 0.803 2.361) 2.620 10.909 ( -0.574 0.574 3.872) 3.956 11.350 ( -4.521 4.521 7.656) 9.974 11.624 ( 5.482 -5.482 13.670) 15.715 12.525 ( -1.233 1.233 5.782) 6.040 12.787 ( -0.671 0.671 4.969) 5.058 12.863 ( -1.627 1.627 9.501) 9.776 13.111 ( 2.109 -2.109 -5.655) 6.393 13.240 ( 5.336 -5.336 -2.053) 7.821 13.940 ( -4.527 4.527 6.089) 8.836 14.265 ( -3.315 3.315 2.618) 5.369 14.265 ( -3.008 3.008 0.212) 4.259 14.653 ( 2.503 -2.503 -6.549) 7.445 14.666 ( 2.836 -2.836 -6.086) 7.289 15.553 ( -3.142 3.142 6.968) 8.264 16.265 ( 1.927 -1.927 -1.608) 3.164 17.067 ( -3.857 3.857 -1.285) 5.604 17.257 ( 1.664 -1.664 -6.089) 6.528 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 5.696 -5.696 1.032) 8.122 1.881 ( 7.615 -7.615 14.234) 17.849 2.282 ( -1.286 1.286 1.976) 2.685 2.365 ( 0.267 -0.267 6.308) 6.319 2.423 ( 4.498 -4.498 7.918) 10.157 3.189 ( -0.932 0.932 -2.451) 2.783 3.284 ( -0.181 0.181 -0.073) 0.266 3.292 ( 1.297 -1.297 1.133) 2.155 3.802 ( 3.154 -3.154 4.704) 6.483 4.128 ( 3.024 -3.024 -13.273) 13.945 4.154 ( -7.248 7.248 -3.615) 10.869 4.875 ( 7.404 -7.404 -5.020) 11.612 4.921 ( 4.473 -4.473 -5.337) 8.276 5.042 ( -1.871 1.871 10.712) 11.034 5.627 ( -5.856 5.856 4.969) 9.658 6.204 ( -4.200 4.200 -4.701) 7.575 6.289 ( 0.297 -0.297 1.822) 1.870 7.661 ( -4.169 4.169 -5.455) 8.032 9.172 ( 0.627 -0.627 1.720) 1.935 9.277 ( 5.145 -5.145 9.981) 12.351 9.617 ( 1.449 -1.449 0.762) 2.186 10.341 ( 4.734 -4.734 -8.551) 10.860 10.364 ( -6.010 6.010 1.140) 8.575 10.734 ( -2.638 2.638 -7.166) 8.078 10.906 ( 0.693 -0.693 1.032) 1.423 10.937 ( 2.102 -2.102 3.270) 4.419 11.518 ( 0.719 -0.719 10.137) 10.187 11.573 ( 9.556 -9.556 8.051) 15.730 12.568 ( 2.502 -2.502 2.714) 4.459 12.838 ( 3.206 -3.206 -4.942) 6.706 12.864 ( -3.206 3.206 0.198) 4.539 13.103 ( 4.038 -4.038 0.203) 5.714 13.164 ( -1.969 1.969 9.080) 9.498 14.016 ( 1.759 -1.759 0.182) 2.494 14.283 ( -0.061 0.061 -5.113) 5.114 14.342 ( 0.721 -0.721 0.502) 1.136 14.588 ( -2.394 2.394 -1.475) 3.694 14.598 ( -2.469 2.469 -0.388) 3.513 15.623 ( 2.363 -2.363 1.134) 3.528 16.234 ( -0.231 0.231 2.169) 2.193 17.121 ( -0.180 0.180 -6.736) 6.740 17.190 ( -3.383 3.383 0.101) 4.785 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 10.996 -10.996 -5.461) 16.482 1.715 ( 15.198 -15.198 8.157) 22.990 2.380 ( -0.487 0.487 6.147) 6.186 2.473 ( -2.035 2.035 5.569) 6.269 2.537 ( -3.178 3.178 11.009) 11.891 3.143 ( 4.185 -4.185 -5.113) 7.820 3.262 ( -1.043 1.043 -4.709) 4.935 3.276 ( 0.956 -0.956 0.601) 1.479 3.684 ( 9.309 -9.309 3.932) 13.739 3.824 ( 5.458 -5.458 -17.020) 18.688 4.062 ( 8.490 -8.490 -10.418) 15.896 4.456 ( 14.930 -14.930 -3.782) 21.450 4.747 ( -0.424 0.424 -10.881) 10.897 5.125 ( 3.698 -3.698 6.905) 8.662 6.050 ( -14.612 14.612 9.915) 22.920 6.345 ( -8.275 8.275 1.066) 11.750 6.384 ( -4.865 4.865 3.662) 7.795 7.783 ( -8.299 8.299 -0.229) 11.738 9.183 ( 0.517 -0.517 2.184) 2.302 9.274 ( 4.847 -4.847 9.341) 11.587 9.515 ( 5.219 -5.219 -3.132) 8.017 10.068 ( 5.430 -5.430 -14.434) 16.350 10.386 ( 6.082 -6.082 1.556) 8.741 10.782 ( -7.222 7.222 -5.095) 11.413 10.875 ( 2.155 -2.155 -0.100) 3.049 10.887 ( 4.109 -4.109 1.147) 5.922 11.396 ( 8.981 -8.981 1.915) 12.845 11.535 ( 5.734 -5.734 6.162) 10.185 12.473 ( 4.626 -4.626 -3.013) 7.202 12.679 ( 5.167 -5.167 -4.637) 8.655 12.859 ( 7.139 -7.139 5.243) 11.376 13.139 ( -6.697 6.697 0.203) 9.472 13.319 ( -2.136 2.136 7.604) 8.182 13.870 ( 6.922 -6.922 -5.544) 11.250 14.201 ( 0.371 -0.371 -5.104) 5.131 14.264 ( 2.959 -2.959 -2.231) 4.743 14.712 ( -4.811 4.811 1.993) 7.089 14.716 ( -5.253 5.253 2.916) 7.981 15.493 ( 6.224 -6.224 -2.807) 9.238 16.299 ( -0.988 0.988 3.021) 3.328 17.040 ( -0.530 0.530 -5.048) 5.103 17.300 ( -4.017 4.017 0.791) 5.736 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 13.183 -13.183 -5.742) 19.508 1.393 ( 18.135 -18.135 5.659) 26.264 2.448 ( 0.907 -0.907 6.774) 6.894 2.577 ( -2.353 2.353 -1.162) 3.524 2.617 ( 15.522 -15.522 -8.111) 23.403 2.751 ( 9.243 -9.243 2.438) 13.297 3.270 ( -1.195 1.195 -0.732) 1.841 3.285 ( -5.332 5.332 -4.246) 8.654 3.530 ( 4.269 -4.269 -9.607) 11.347 3.566 ( 4.709 -4.709 5.131) 8.406 3.708 ( 8.188 -8.188 -8.087) 14.124 4.079 ( 16.397 -16.397 2.832) 23.362 4.683 ( -2.888 2.888 -8.508) 9.438 5.054 ( 6.544 -6.544 2.728) 9.648 6.459 ( -11.852 11.852 3.786) 17.184 6.573 ( -8.070 8.070 2.268) 11.635 6.581 ( -7.251 7.251 3.388) 10.799 8.022 ( -9.805 9.805 1.901) 13.996 9.194 ( 1.093 -1.093 2.306) 2.776 9.250 ( 5.178 -5.178 5.547) 9.187 9.327 ( 5.949 -5.949 -4.098) 9.358 9.791 ( 3.686 -3.686 -10.322) 11.564 10.156 ( 12.391 -12.391 0.416) 17.529 10.780 ( 4.698 -4.698 -0.545) 6.667 10.802 ( 3.488 -3.488 -0.235) 4.938 10.912 ( -5.990 5.990 -1.696) 8.640 11.224 ( 5.198 -5.198 -1.131) 7.437 11.420 ( 7.296 -7.296 2.223) 10.555 12.310 ( 4.275 -4.275 -4.493) 7.532 12.483 ( 6.860 -6.860 -3.034) 10.165 12.694 ( 11.817 -11.817 6.005) 17.758 13.330 ( -7.446 7.446 0.622) 10.548 13.443 ( -2.501 2.501 3.513) 4.985 13.599 ( 8.622 -8.622 -6.015) 13.596 14.163 ( -0.475 0.475 -1.718) 1.845 14.186 ( 1.417 -1.417 -1.366) 2.425 14.844 ( -4.284 4.284 1.173) 6.171 14.863 ( -4.082 4.082 2.064) 6.131 15.303 ( 6.372 -6.372 -2.256) 9.290 16.312 ( 1.216 -1.216 -0.229) 1.735 17.040 ( -2.313 2.313 -1.250) 3.502 17.390 ( -2.748 2.748 0.469) 3.914 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 14.745 -14.745 0.000) 20.853 0.974 ( 19.585 -19.585 0.000) 27.697 1.826 ( 34.349 -34.349 0.000) 48.577 2.487 ( 0.588 -0.588 0.000) 0.831 2.546 ( 1.631 -1.631 0.000) 2.307 2.680 ( 5.072 -5.072 0.000) 7.173 3.355 ( -6.047 6.047 0.000) 8.552 3.398 ( 2.561 -2.561 0.000) 3.622 3.405 ( -5.930 5.930 0.000) 8.386 3.477 ( 5.147 -5.147 0.000) 7.279 3.550 ( 2.051 -2.051 0.000) 2.900 3.756 ( 11.010 -11.010 0.000) 15.570 4.668 ( -0.363 0.363 0.000) 0.514 4.896 ( 7.538 -7.538 0.000) 10.660 6.714 ( -7.783 7.783 0.000) 11.007 6.759 ( -5.793 5.793 0.000) 8.193 6.779 ( -6.593 6.593 0.000) 9.324 8.261 ( -8.296 8.296 0.000) 11.732 9.153 ( 4.719 -4.719 0.000) 6.673 9.158 ( 4.881 -4.881 0.000) 6.902 9.172 ( 2.793 -2.793 0.000) 3.949 9.679 ( 1.055 -1.055 0.000) 1.492 9.874 ( 9.992 -9.992 0.000) 14.131 10.668 ( 3.797 -3.797 0.000) 5.370 10.702 ( 4.291 -4.291 0.000) 6.069 11.017 ( -3.390 3.390 0.000) 4.794 11.127 ( 2.194 -2.194 0.000) 3.102 11.263 ( 6.432 -6.432 0.000) 9.096 12.192 ( 2.735 -2.735 0.000) 3.868 12.300 ( 6.222 -6.222 0.000) 8.799 12.445 ( 11.417 -11.417 0.000) 16.146 13.361 ( 7.293 -7.293 0.000) 10.314 13.485 ( -4.802 4.802 0.000) 6.791 13.523 ( -2.430 2.430 0.000) 3.436 14.163 ( 0.009 -0.009 0.000) 0.013 14.167 ( -0.417 0.417 0.000) 0.590 14.940 ( -3.015 3.015 0.000) 4.264 14.955 ( -2.537 2.537 0.000) 3.588 15.148 ( 5.105 -5.105 0.000) 7.220 16.266 ( 1.770 -1.770 0.000) 2.503 17.094 ( -2.180 2.180 0.000) 3.082 17.443 ( -1.501 1.501 0.000) 2.122 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.000 -0.000 23.232) 23.232 1.302 ( 0.000 -0.000 23.232) 23.232 2.408 ( 0.000 -0.000 43.987) 43.987 2.507 ( -0.000 0.000 -2.201) 2.201 2.507 ( -0.000 0.000 -2.201) 2.201 2.864 ( 0.000 -0.000 14.151) 14.151 3.085 ( -0.000 0.000 -7.791) 7.791 3.511 ( -0.000 0.000 -1.321) 1.321 3.511 ( -0.000 0.000 -1.321) 1.321 3.640 ( 0.000 -0.000 7.615) 7.615 3.780 ( 0.000 -0.000 17.596) 17.596 3.780 ( 0.000 -0.000 17.596) 17.596 4.476 ( -0.000 0.000 -6.987) 6.987 5.055 ( 0.000 -0.000 5.960) 5.960 6.540 ( -0.000 0.000 -14.512) 14.512 6.540 ( -0.000 0.000 -14.512) 14.512 6.719 ( -0.000 0.000 -7.248) 7.248 8.039 ( -0.000 0.000 -17.013) 17.013 9.073 ( 0.000 -0.000 1.525) 1.525 9.440 ( 0.000 -0.000 14.695) 14.695 9.440 ( 0.000 -0.000 14.695) 14.695 9.479 ( -0.000 0.000 -5.456) 5.456 10.388 ( 0.000 -0.000 26.842) 26.842 10.730 ( 0.000 -0.000 5.026) 5.026 10.730 ( 0.000 -0.000 5.026) 5.026 10.969 ( -0.000 0.000 -4.927) 4.927 10.969 ( -0.000 0.000 -4.927) 4.927 11.552 ( 0.000 -0.000 16.147) 16.147 12.528 ( 0.000 -0.000 16.026) 16.026 12.528 ( 0.000 -0.000 16.026) 16.026 12.655 ( 0.000 -0.000 14.943) 14.943 13.385 ( -0.000 0.000 -8.438) 8.438 13.419 ( 0.000 -0.000 9.005) 9.005 13.477 ( -0.000 0.000 -2.812) 2.812 14.134 ( -0.000 0.000 -1.279) 1.279 14.134 ( -0.000 0.000 -1.279) 1.279 14.878 ( -0.000 0.000 -6.817) 6.817 14.878 ( -0.000 0.000 -6.817) 6.817 15.248 ( 0.000 -0.000 9.485) 9.485 16.204 ( -0.000 0.000 -0.425) 0.425 17.041 ( -0.000 0.000 -4.114) 4.114 17.386 ( -0.000 0.000 -4.865) 4.865 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -1.219 1.219 19.569) 19.644 1.606 ( -2.641 2.641 22.177) 22.490 2.450 ( 1.695 -1.695 -3.258) 4.044 2.524 ( -3.496 3.496 -2.194) 5.409 2.949 ( 7.292 -7.292 13.085) 16.661 2.966 ( -5.010 5.010 27.159) 28.068 3.033 ( -1.363 1.363 -2.372) 3.057 3.448 ( 2.689 -2.689 -1.491) 4.084 3.519 ( -2.772 2.772 -0.608) 3.967 3.689 ( 2.877 -2.877 12.887) 13.514 4.061 ( -2.941 2.941 18.403) 18.868 4.117 ( -6.539 6.539 19.512) 21.593 4.469 ( -6.504 6.504 -5.605) 10.771 5.112 ( -0.763 0.763 1.722) 2.032 6.290 ( 4.591 -4.591 -17.837) 18.982 6.333 ( 1.081 -1.081 -16.723) 16.793 6.602 ( 3.061 -3.061 -5.023) 6.631 7.797 ( 1.516 -1.516 -18.711) 18.833 9.137 ( -2.905 2.905 1.626) 4.418 9.405 ( -0.173 0.173 -0.617) 0.663 9.570 ( 4.462 -4.462 15.410) 16.652 9.698 ( -5.420 5.420 10.945) 13.362 10.625 ( 4.916 -4.916 20.193) 21.356 10.794 ( -0.718 0.718 2.293) 2.508 10.817 ( -1.876 1.876 0.967) 2.824 10.891 ( 1.065 -1.065 -4.318) 4.573 11.040 ( -7.678 7.678 6.154) 12.481 11.752 ( 0.464 -0.464 17.301) 17.314 12.618 ( 5.965 -5.965 14.864) 17.091 12.761 ( -1.578 1.578 18.180) 18.316 12.833 ( -0.150 0.150 9.182) 9.185 13.244 ( 2.155 -2.155 -10.197) 10.642 13.438 ( 2.466 -2.466 0.962) 3.617 13.621 ( -6.520 6.520 9.459) 13.209 14.136 ( -1.468 1.468 -0.474) 2.130 14.138 ( -1.612 1.612 -1.048) 2.509 14.763 ( 1.396 -1.396 -9.317) 9.524 14.767 ( 1.032 -1.032 -8.953) 9.071 15.404 ( -2.139 2.139 11.168) 11.570 16.235 ( -2.533 2.533 -1.029) 3.727 16.983 ( 0.219 -0.219 -4.223) 4.235 17.308 ( 0.495 -0.495 -7.009) 7.043 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -0.620 0.620 14.403) 14.430 1.946 ( -2.853 2.853 22.055) 22.421 2.355 ( 2.506 -2.506 -3.611) 5.059 2.548 ( 1.563 -1.563 0.419) 2.250 2.848 ( 11.515 -11.515 10.286) 19.262 3.116 ( -5.267 5.267 0.669) 7.478 3.175 ( -0.704 0.704 1.940) 2.180 3.389 ( 2.312 -2.312 2.177) 3.928 3.610 ( -4.977 4.977 -2.011) 7.320 3.901 ( -1.262 1.262 21.066) 21.141 4.186 ( 0.036 -0.036 -4.343) 4.343 4.545 ( -9.209 9.209 19.653) 23.577 4.733 ( -9.856 9.856 13.478) 19.389 5.118 ( 0.416 -0.416 -2.563) 2.629 5.899 ( 8.245 -8.245 -19.669) 22.866 6.112 ( -0.112 0.112 -16.447) 16.448 6.473 ( 4.828 -4.828 0.149) 6.829 7.553 ( -0.301 0.301 -17.265) 17.271 9.195 ( -0.332 0.332 1.001) 1.105 9.494 ( -6.044 6.044 1.607) 8.697 9.608 ( 7.454 -7.454 15.630) 18.853 9.953 ( -5.928 5.928 8.091) 11.651 10.593 ( 5.578 -5.578 -2.095) 8.162 10.734 ( 1.238 -1.238 -7.843) 8.036 10.899 ( -0.634 0.634 3.194) 3.318 10.923 ( -2.857 2.857 5.634) 6.933 11.378 ( -5.827 5.827 18.225) 20.002 11.920 ( 3.370 -3.370 16.458) 17.134 12.637 ( 3.048 -3.048 6.636) 7.913 12.872 ( 2.936 -2.936 4.492) 6.117 12.964 ( 1.877 -1.877 3.822) 4.653 13.103 ( -0.187 0.187 3.068) 3.079 13.361 ( 5.586 -5.586 2.064) 8.165 13.897 ( -6.258 6.258 8.126) 12.014 14.181 ( -2.895 2.895 -1.743) 4.450 14.211 ( -3.690 3.690 2.455) 5.767 14.603 ( 1.516 -1.516 -9.827) 10.058 14.622 ( 1.361 -1.361 -9.978) 10.162 15.598 ( -2.093 2.093 11.283) 11.665 16.262 ( -0.774 0.774 -1.882) 2.177 16.956 ( -2.268 2.268 -3.254) 4.569 17.197 ( 0.752 -0.752 -8.411) 8.478 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 4.665 -4.665 5.133) 8.359 2.240 ( 1.888 -1.888 20.473) 20.646 2.283 ( 0.079 -0.079 0.260) 0.283 2.481 ( 3.863 -3.863 3.827) 6.671 2.701 ( 9.302 -9.302 8.564) 15.697 3.134 ( 0.163 -0.163 -3.674) 3.681 3.255 ( -2.328 2.328 0.079) 3.293 3.379 ( 2.702 -2.702 5.494) 6.692 3.746 ( -10.043 10.043 -5.403) 15.196 4.027 ( 2.716 -2.716 -14.674) 15.168 4.112 ( 2.691 -2.691 15.783) 16.236 4.919 ( -2.284 2.284 1.718) 3.658 4.989 ( 5.781 -5.781 -3.932) 9.072 5.117 ( -4.981 4.981 15.673) 17.183 5.553 ( -0.143 0.143 -7.495) 7.498 5.987 ( -5.105 5.105 -12.364) 14.317 6.382 ( 4.655 -4.655 3.848) 7.625 7.440 ( -5.350 5.350 -11.511) 13.776 9.204 ( 0.294 -0.294 1.106) 1.182 9.604 ( 8.275 -8.275 15.549) 19.461 9.645 ( -2.410 2.410 2.542) 4.252 10.181 ( -7.707 7.707 3.302) 11.388 10.362 ( 6.457 -6.457 -11.077) 14.356 10.621 ( -0.137 0.137 -7.379) 7.382 10.938 ( 0.256 -0.256 1.947) 1.980 11.023 ( 0.161 -0.161 4.355) 4.361 11.684 ( -0.418 0.418 16.732) 16.743 11.936 ( 9.797 -9.797 10.983) 17.680 12.651 ( -1.703 1.703 -0.144) 2.413 12.816 ( 4.499 -4.499 0.944) 6.432 12.834 ( 1.916 -1.916 -6.890) 7.404 13.248 ( 5.373 -5.373 2.997) 8.168 13.272 ( -0.229 0.229 13.633) 13.637 14.060 ( -0.192 0.192 3.476) 3.487 14.189 ( -1.338 1.338 -7.055) 7.305 14.341 ( -2.696 2.696 2.564) 4.594 14.492 ( -1.255 1.255 -7.160) 7.376 14.517 ( -2.309 2.309 -3.464) 4.760 15.720 ( 2.163 -2.163 5.976) 6.714 16.257 ( -0.416 0.416 1.545) 1.653 16.990 ( -2.920 2.920 -6.216) 7.462 17.107 ( -1.765 1.765 -4.078) 4.781 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 10.901 -10.901 -1.069) 15.453 2.182 ( 13.835 -13.835 7.869) 21.088 2.361 ( -3.570 3.570 2.712) 5.731 2.609 ( -3.082 3.082 11.100) 11.925 2.615 ( 5.269 -5.269 5.659) 9.356 3.087 ( -1.537 1.537 -5.872) 6.261 3.238 ( 2.370 -2.370 -2.379) 4.111 3.377 ( 3.967 -3.967 6.596) 8.659 3.746 ( 4.251 -4.251 -15.092) 16.245 3.878 ( -2.067 2.067 -1.417) 3.249 4.169 ( 6.728 -6.728 9.313) 13.314 4.558 ( 7.851 -7.851 -15.630) 19.172 4.837 ( 9.962 -9.962 -1.931) 14.220 5.279 ( 2.411 -2.411 6.435) 7.282 5.799 ( -13.840 13.840 5.103) 20.226 6.097 ( -11.014 11.014 -3.211) 15.903 6.354 ( 0.273 -0.273 2.396) 2.427 7.537 ( -9.658 9.658 -3.578) 14.120 9.213 ( 0.089 -0.089 1.164) 1.171 9.583 ( 8.392 -8.392 13.534) 18.000 9.625 ( 4.911 -4.911 0.057) 6.945 10.044 ( 6.549 -6.549 -13.514) 16.383 10.418 ( -7.801 7.801 3.177) 11.481 10.563 ( -1.639 1.639 -6.045) 6.474 10.928 ( 1.795 -1.795 0.551) 2.597 11.014 ( 3.736 -3.736 2.105) 5.688 11.724 ( 13.792 -13.792 3.614) 19.837 11.755 ( 5.863 -5.863 6.733) 10.682 12.613 ( 7.869 -7.869 0.877) 11.164 12.733 ( 2.473 -2.473 -2.619) 4.369 12.821 ( -8.774 8.774 -2.571) 12.672 13.181 ( 4.685 -4.685 4.606) 8.069 13.392 ( 0.798 -0.798 7.189) 7.277 13.979 ( 6.192 -6.192 -2.545) 9.120 14.123 ( -1.112 1.112 -5.763) 5.973 14.312 ( 2.732 -2.732 -1.714) 4.226 14.596 ( -6.736 6.736 1.133) 9.593 14.605 ( -5.152 5.152 0.374) 7.296 15.632 ( 6.666 -6.666 -0.060) 9.427 16.325 ( -0.936 0.936 3.896) 4.115 16.940 ( -1.578 1.578 -6.065) 6.462 17.192 ( -5.048 5.048 -0.005) 7.140 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 13.149 -13.149 0.000) 18.596 1.859 ( 16.682 -16.682 0.000) 23.592 2.477 ( -4.093 4.093 0.000) 5.788 2.558 ( 2.756 -2.756 0.000) 3.897 2.735 ( -0.194 0.194 0.000) 0.274 3.069 ( 10.749 -10.749 0.000) 15.201 3.115 ( -4.557 4.557 0.000) 6.445 3.314 ( 4.226 -4.226 0.000) 5.976 3.550 ( 3.364 -3.364 0.000) 4.757 3.809 ( 6.359 -6.359 0.000) 8.993 3.866 ( 15.034 -15.034 0.000) 21.261 4.502 ( 15.773 -15.773 0.000) 22.307 4.512 ( -5.720 5.720 0.000) 8.089 5.214 ( 5.165 -5.165 0.000) 7.304 6.173 ( -13.804 13.804 0.000) 19.522 6.356 ( -10.669 10.669 0.000) 15.089 6.436 ( -5.499 5.499 0.000) 7.777 7.775 ( -10.891 10.891 0.000) 15.402 9.221 ( 0.070 -0.070 0.000) 0.099 9.465 ( 7.157 -7.157 0.000) 10.122 9.474 ( 8.421 -8.421 0.000) 11.909 9.808 ( 4.437 -4.437 0.000) 6.274 10.413 ( 7.644 -7.644 0.000) 10.810 10.704 ( -9.738 9.738 0.000) 13.772 10.875 ( 2.631 -2.631 0.000) 3.721 10.909 ( 5.489 -5.489 0.000) 7.763 11.427 ( 11.366 -11.366 0.000) 16.074 11.619 ( 7.654 -7.654 0.000) 10.824 12.424 ( 6.981 -6.981 0.000) 9.873 12.621 ( 5.572 -5.572 0.000) 7.881 12.957 ( 3.151 -3.151 0.000) 4.456 13.153 ( -4.400 4.400 0.000) 6.222 13.426 ( -0.685 0.685 0.000) 0.968 13.770 ( 8.567 -8.567 0.000) 12.116 14.124 ( -1.416 1.416 0.000) 2.003 14.229 ( 2.851 -2.851 0.000) 4.032 14.736 ( -5.177 5.177 0.000) 7.322 14.758 ( -5.687 5.687 0.000) 8.043 15.456 ( 7.198 -7.198 0.000) 10.179 16.345 ( 1.005 -1.005 0.000) 1.421 16.962 ( -2.881 2.881 0.000) 4.074 17.308 ( -4.229 4.229 0.000) 5.981 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 0.000 -0.000 17.167) 17.167 1.793 ( 0.000 -0.000 17.167) 17.167 2.422 ( -0.000 0.000 -4.347) 4.347 2.422 ( -0.000 0.000 -4.347) 4.347 3.041 ( 0.000 -0.000 3.927) 3.927 3.237 ( 0.000 -0.000 16.222) 16.222 3.258 ( 0.000 -0.000 21.717) 21.717 3.448 ( -0.000 0.000 -3.168) 3.168 3.448 ( -0.000 0.000 -3.168) 3.168 3.901 ( 0.000 -0.000 17.097) 17.097 4.266 ( -0.000 0.000 -10.368) 10.368 4.302 ( 0.000 -0.000 24.111) 24.111 4.302 ( 0.000 -0.000 24.111) 24.111 5.089 ( -0.000 0.000 -3.312) 3.312 6.121 ( -0.000 0.000 -19.851) 19.851 6.121 ( -0.000 0.000 -19.851) 19.851 6.591 ( -0.000 0.000 -1.944) 1.944 7.568 ( -0.000 0.000 -21.274) 21.274 9.118 ( 0.000 -0.000 2.166) 2.166 9.355 ( -0.000 0.000 -4.670) 4.670 9.823 ( 0.000 -0.000 16.411) 16.411 9.823 ( 0.000 -0.000 16.411) 16.411 10.772 ( -0.000 0.000 -6.126) 6.126 10.772 ( -0.000 0.000 -6.126) 6.126 10.884 ( 0.000 -0.000 1.967) 1.967 10.884 ( 0.000 -0.000 1.967) 1.967 11.100 ( 0.000 -0.000 31.002) 31.002 11.970 ( 0.000 -0.000 18.019) 18.019 12.797 ( -0.000 0.000 -6.132) 6.132 12.987 ( 0.000 -0.000 21.293) 21.293 12.987 ( 0.000 -0.000 21.293) 21.293 13.135 ( -0.000 0.000 -12.207) 12.207 13.540 ( 0.000 -0.000 8.995) 8.995 13.640 ( 0.000 -0.000 8.484) 8.484 14.101 ( -0.000 0.000 -1.645) 1.645 14.101 ( -0.000 0.000 -1.645) 1.645 14.649 ( -0.000 0.000 -11.992) 11.992 14.649 ( -0.000 0.000 -11.992) 11.992 15.529 ( 0.000 -0.000 13.608) 13.608 16.187 ( -0.000 0.000 -1.233) 1.233 16.936 ( -0.000 0.000 -4.045) 4.045 17.217 ( -0.000 0.000 -9.009) 9.009 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.143 -0.143 13.012) 13.013 2.057 ( -5.495 5.495 14.853) 16.764 2.352 ( 1.233 -1.233 -4.455) 4.784 2.448 ( -5.946 5.946 -3.879) 9.260 3.107 ( 0.280 -0.280 7.762) 7.772 3.235 ( 10.226 -10.226 6.459) 15.838 3.277 ( 5.614 -5.614 1.756) 8.131 3.474 ( 0.133 -0.133 7.413) 7.415 3.501 ( -2.473 2.473 -2.675) 4.404 4.110 ( 1.315 -1.315 -11.082) 11.237 4.171 ( -0.709 0.709 24.815) 24.835 4.638 ( -3.613 3.613 22.352) 22.928 4.717 ( -8.503 8.503 22.180) 25.230 5.039 ( -1.331 1.331 -7.798) 8.022 5.811 ( 4.784 -4.784 -21.210) 22.263 5.876 ( -0.498 0.498 -20.674) 20.686 6.581 ( 1.811 -1.811 4.379) 5.073 7.310 ( -0.366 0.366 -20.706) 20.713 9.181 ( -1.954 1.954 1.920) 3.365 9.343 ( -4.123 4.123 -2.989) 6.552 9.960 ( 4.768 -4.768 16.284) 17.625 10.030 ( -0.858 0.858 14.726) 14.776 10.630 ( 3.452 -3.452 -9.993) 11.122 10.656 ( 1.039 -1.039 -9.923) 10.032 10.923 ( -0.408 0.408 2.801) 2.860 10.930 ( -1.506 1.506 4.209) 4.717 11.531 ( -4.072 4.072 27.595) 28.189 12.178 ( 1.110 -1.110 17.543) 17.613 12.650 ( 1.051 -1.051 -13.309) 13.391 12.947 ( 2.270 -2.270 -12.928) 13.321 13.141 ( 7.092 -7.092 17.863) 20.486 13.255 ( -0.456 0.456 20.258) 20.268 13.566 ( 6.529 -6.529 6.181) 11.111 13.834 ( -6.756 6.756 7.710) 12.277 14.094 ( -1.576 1.576 -3.417) 4.079 14.137 ( -4.192 4.192 0.247) 5.934 14.492 ( 0.328 -0.328 -11.806) 11.815 14.496 ( 0.072 -0.072 -12.593) 12.593 15.717 ( -1.111 1.111 14.160) 14.246 16.191 ( -1.984 1.984 -3.088) 4.172 16.895 ( -0.162 0.162 -2.420) 2.431 17.098 ( 0.229 -0.229 -9.592) 9.598 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 3.159 -3.159 5.959) 7.448 2.279 ( 0.303 -0.303 -2.074) 2.118 2.367 ( -6.111 6.111 11.197) 14.144 2.558 ( -3.335 3.335 -0.393) 4.733 3.026 ( 10.821 -10.821 3.118) 15.618 3.144 ( 4.532 -4.532 -2.382) 6.837 3.228 ( -1.977 1.977 8.180) 8.645 3.479 ( -3.554 3.554 -8.375) 9.768 3.557 ( 2.938 -2.938 12.195) 12.884 3.910 ( 2.445 -2.445 -14.780) 15.179 4.437 ( 3.110 -3.110 21.928) 22.365 4.868 ( 1.023 -1.023 -8.136) 8.264 5.050 ( -4.206 4.206 11.256) 12.731 5.187 ( -7.431 7.431 20.690) 23.206 5.435 ( 3.926 -3.926 -17.828) 18.673 5.676 ( -4.052 4.052 -19.449) 20.276 6.581 ( 5.566 -5.566 7.277) 10.720 7.149 ( -5.434 5.434 -13.763) 15.764 9.213 ( -0.129 0.129 0.411) 0.450 9.504 ( -9.134 9.134 -0.143) 12.919 10.001 ( 7.782 -7.782 16.038) 19.451 10.187 ( 0.756 -0.756 9.619) 9.678 10.373 ( 6.211 -6.211 -13.002) 15.691 10.520 ( -0.402 0.402 -8.837) 8.855 10.959 ( -0.266 0.266 1.409) 1.459 11.029 ( -2.696 2.696 2.242) 4.423 11.901 ( -0.465 0.465 20.961) 20.971 12.282 ( 7.107 -7.107 11.993) 15.648 12.483 ( -2.910 2.910 -14.268) 14.849 12.758 ( 0.221 -0.221 -9.780) 9.785 13.090 ( 10.473 -10.473 8.394) 17.024 13.428 ( 6.961 -6.961 2.062) 10.058 13.466 ( 1.365 -1.365 14.631) 14.758 14.061 ( -1.377 1.377 -8.030) 8.263 14.073 ( -4.335 4.335 6.323) 8.807 14.271 ( -4.993 4.993 1.575) 7.235 14.359 ( -0.714 0.714 -9.921) 9.972 14.409 ( -2.426 2.426 -4.224) 5.442 15.865 ( 2.196 -2.196 8.571) 9.117 16.213 ( -3.445 3.445 -1.969) 5.255 16.887 ( -0.614 0.614 -2.286) 2.445 17.007 ( -1.614 1.614 -5.281) 5.753 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 8.210 -8.210 0.000) 11.611 2.304 ( -2.296 2.296 0.000) 3.248 2.507 ( 8.068 -8.068 0.000) 11.410 2.585 ( -5.361 5.361 0.000) 7.582 2.812 ( 8.348 -8.348 0.000) 11.806 3.040 ( 1.701 -1.701 0.000) 2.406 3.279 ( 1.630 -1.630 0.000) 2.305 3.584 ( 5.597 -5.597 0.000) 7.915 3.633 ( -12.371 12.371 0.000) 17.496 3.695 ( 2.507 -2.507 0.000) 3.545 4.522 ( 6.650 -6.650 0.000) 9.405 4.591 ( 8.706 -8.706 0.000) 12.312 5.038 ( 8.127 -8.127 0.000) 11.494 5.389 ( 2.224 -2.224 0.000) 3.145 5.499 ( -12.985 12.985 0.000) 18.363 5.762 ( -13.413 13.413 0.000) 18.969 6.462 ( 6.443 -6.443 0.000) 9.112 7.268 ( -9.717 9.717 0.000) 13.741 9.218 ( -0.111 0.111 0.000) 0.157 9.676 ( -2.812 2.812 0.000) 3.977 9.933 ( 9.931 -9.931 0.000) 14.044 10.084 ( 6.408 -6.408 0.000) 9.062 10.248 ( -3.910 3.910 0.000) 5.529 10.504 ( -1.763 1.763 0.000) 2.493 10.963 ( 0.693 -0.693 0.000) 0.980 11.079 ( 0.213 -0.213 0.000) 0.301 11.953 ( 5.696 -5.696 0.000) 8.055 12.087 ( 13.259 -13.259 0.000) 18.751 12.557 ( -9.495 9.495 0.000) 13.429 12.730 ( -0.957 0.957 0.000) 1.354 12.863 ( 11.017 -11.017 0.000) 15.581 13.315 ( 4.255 -4.255 0.000) 6.017 13.500 ( 3.034 -3.034 0.000) 4.291 14.039 ( -1.891 1.891 0.000) 2.674 14.098 ( 4.191 -4.191 0.000) 5.927 14.332 ( -0.422 0.422 0.000) 0.597 14.427 ( -7.320 7.320 0.000) 10.352 14.483 ( -4.736 4.736 0.000) 6.697 15.796 ( 6.195 -6.195 0.000) 8.761 16.305 ( -3.235 3.235 0.000) 4.575 16.867 ( -0.579 0.579 0.000) 0.819 17.069 ( -4.734 4.734 0.000) 6.695 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 0.000 -0.000 9.950) 9.950 2.121 ( 0.000 -0.000 9.950) 9.950 2.307 ( -0.000 0.000 -5.309) 5.309 2.307 ( -0.000 0.000 -5.309) 5.309 3.225 ( 0.000 -0.000 9.686) 9.686 3.383 ( -0.000 0.000 -1.737) 1.737 3.383 ( -0.000 0.000 -1.737) 1.737 3.416 ( -0.000 0.000 -3.935) 3.935 3.626 ( 0.000 -0.000 15.629) 15.629 3.978 ( -0.000 0.000 -13.412) 13.412 4.447 ( 0.000 -0.000 23.022) 23.022 4.882 ( 0.000 -0.000 21.772) 21.772 4.882 ( 0.000 -0.000 21.772) 21.772 4.890 ( -0.000 0.000 -13.262) 13.262 5.615 ( -0.000 0.000 -20.104) 20.104 5.615 ( -0.000 0.000 -20.104) 20.104 6.683 ( 0.000 -0.000 10.103) 10.103 7.058 ( -0.000 0.000 -19.743) 19.743 9.178 ( 0.000 -0.000 2.821) 2.821 9.255 ( -0.000 0.000 -3.644) 3.644 10.208 ( 0.000 -0.000 15.086) 15.086 10.208 ( 0.000 -0.000 15.086) 15.086 10.537 ( -0.000 0.000 -12.003) 12.003 10.537 ( -0.000 0.000 -12.003) 12.003 10.945 ( 0.000 -0.000 1.553) 1.553 10.945 ( 0.000 -0.000 1.553) 1.553 11.832 ( 0.000 -0.000 28.634) 28.634 12.402 ( 0.000 -0.000 17.474) 17.474 12.442 ( -0.000 0.000 -21.147) 21.147 12.801 ( -0.000 0.000 -15.350) 15.350 13.496 ( 0.000 -0.000 18.312) 18.312 13.496 ( 0.000 -0.000 18.312) 18.312 13.756 ( 0.000 -0.000 6.032) 6.032 13.789 ( 0.000 -0.000 3.056) 3.056 14.019 ( -0.000 0.000 -6.465) 6.465 14.019 ( -0.000 0.000 -6.465) 6.465 14.361 ( -0.000 0.000 -8.639) 8.639 14.361 ( -0.000 0.000 -8.639) 8.639 15.873 ( 0.000 -0.000 13.536) 13.536 16.114 ( -0.000 0.000 -5.860) 5.860 16.881 ( 0.000 -0.000 0.391) 0.391 16.989 ( -0.000 0.000 -8.332) 8.332 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 1.983 -1.983 0.000) 2.804 2.252 ( -0.244 0.244 0.000) 0.345 2.307 ( -4.411 4.411 0.000) 6.238 2.336 ( -9.500 9.500 0.000) 13.434 3.271 ( 5.297 -5.297 0.000) 7.492 3.272 ( 7.708 -7.708 0.000) 10.901 3.330 ( 0.585 -0.585 0.000) 0.827 3.355 ( 0.541 -0.541 0.000) 0.765 3.782 ( 2.227 -2.227 0.000) 3.149 3.789 ( 1.389 -1.389 0.000) 1.964 4.703 ( -0.256 0.256 0.000) 0.362 4.729 ( -0.914 0.914 0.000) 1.292 5.067 ( -2.481 2.481 0.000) 3.509 5.168 ( -8.970 8.970 0.000) 12.685 5.399 ( 4.664 -4.664 0.000) 6.596 5.450 ( 0.528 -0.528 0.000) 0.747 6.786 ( 4.454 -4.454 0.000) 6.299 6.898 ( -4.620 4.620 0.000) 6.533 9.214 ( -0.033 0.033 0.000) 0.046 9.296 ( -6.565 6.565 0.000) 9.285 10.321 ( 4.661 -4.661 0.000) 6.591 10.344 ( 3.377 -3.377 0.000) 4.775 10.348 ( 2.981 -2.981 0.000) 4.216 10.398 ( -1.643 1.643 0.000) 2.323 10.959 ( -0.366 0.366 0.000) 0.518 10.978 ( -2.039 2.039 0.000) 2.883 12.137 ( 1.865 -1.865 0.000) 2.638 12.215 ( -4.351 4.351 0.000) 6.153 12.547 ( 5.057 -5.057 0.000) 7.152 12.632 ( -1.838 1.838 0.000) 2.599 13.431 ( 11.380 -11.380 0.000) 16.094 13.617 ( 1.276 -1.276 0.000) 1.805 13.629 ( 8.769 -8.769 0.000) 12.401 13.961 ( -8.186 8.186 0.000) 11.577 13.967 ( -0.880 0.880 0.000) 1.245 14.115 ( -7.842 7.842 0.000) 11.091 14.297 ( 0.766 -0.766 0.000) 1.083 14.326 ( -1.568 1.568 0.000) 2.217 15.995 ( 1.927 -1.927 0.000) 2.725 16.074 ( -4.330 4.330 0.000) 6.124 16.896 ( 1.008 -1.008 0.000) 1.425 16.924 ( -1.261 1.261 0.000) 1.784 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.000 -0.213 24.236) 24.237 1.479 ( 0.000 13.261 20.561) 24.466 2.503 ( 0.000 3.746 3.823) 5.353 2.536 ( -0.000 0.492 -2.210) 2.264 2.671 ( 0.000 9.875 26.210) 28.008 2.811 ( 0.000 1.592 9.070) 9.209 3.102 ( -0.000 2.616 -7.828) 8.253 3.390 ( -0.000 -8.730 -1.183) 8.810 3.516 ( 0.000 -0.664 4.610) 4.657 3.622 ( 0.000 5.210 6.587) 8.398 3.741 ( 0.000 -0.235 16.498) 16.500 4.091 ( 0.000 17.477 16.709) 24.179 4.562 ( -0.000 2.772 -6.857) 7.396 5.089 ( 0.000 3.597 5.943) 6.947 6.442 ( -0.000 -7.945 -14.498) 16.532 6.495 ( -0.000 -3.571 -14.304) 14.743 6.633 ( -0.000 -6.875 -6.141) 9.218 7.973 ( -0.000 -5.462 -15.260) 16.208 9.180 ( 0.000 8.638 1.300) 8.735 9.295 ( 0.000 -5.663 6.266) 8.446 9.450 ( 0.000 0.723 14.835) 14.853 9.650 ( 0.000 7.977 -0.163) 7.979 10.324 ( 0.000 -1.060 22.587) 22.611 10.783 ( 0.000 4.085 4.988) 6.448 10.800 ( 0.000 3.438 3.466) 4.882 10.898 ( -0.000 -5.705 -6.215) 8.437 11.124 ( 0.000 11.338 0.102) 11.338 11.554 ( 0.000 0.424 15.641) 15.646 12.403 ( 0.000 -5.073 13.755) 14.661 12.528 ( 0.000 1.563 11.881) 11.984 12.778 ( 0.000 8.098 14.343) 16.471 13.318 ( -0.000 -5.874 -8.724) 10.517 13.451 ( -0.000 -1.272 -2.819) 3.093 13.560 ( 0.000 8.640 9.124) 12.566 14.142 ( -0.000 0.082 -1.442) 1.444 14.165 ( 0.000 2.253 0.313) 2.275 14.835 ( -0.000 -3.158 -6.183) 6.943 14.851 ( -0.000 -2.308 -6.477) 6.876 15.312 ( 0.000 4.700 8.653) 9.847 16.276 ( 0.000 4.293 -0.525) 4.325 17.019 ( -0.000 -1.724 -3.804) 4.176 17.372 ( -0.000 -1.356 -4.782) 4.970 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -2.873 1.601 21.249) 21.502 1.836 ( 5.467 13.310 17.402) 22.581 2.447 ( 5.951 -0.463 -1.958) 6.282 2.545 ( 1.848 -1.004 -0.218) 2.114 2.739 ( 8.231 -7.344 6.229) 12.669 3.095 ( -3.409 3.370 3.501) 5.936 3.146 ( -5.952 6.137 2.928) 9.036 3.313 ( -1.172 -3.221 0.368) 3.448 3.604 ( -6.085 4.150 1.533) 7.523 3.805 ( 6.916 9.465 15.837) 19.704 4.028 ( -10.782 0.800 13.591) 17.367 4.444 ( 1.538 10.367 9.780) 14.335 4.603 ( -10.214 5.455 4.095) 12.282 5.176 ( 2.933 4.665 2.132) 5.909 6.102 ( 5.664 -10.657 -17.213) 21.023 6.265 ( -0.744 -4.213 -15.357) 15.941 6.470 ( 2.917 -7.173 -2.552) 8.153 7.717 ( -0.453 -5.253 -15.164) 16.054 9.241 ( 4.681 1.823 2.179) 5.476 9.365 ( -3.152 1.977 5.145) 6.349 9.568 ( 7.636 2.701 11.671) 14.206 9.854 ( -11.210 7.864 4.124) 14.301 10.518 ( 2.205 -3.284 11.667) 12.320 10.731 ( -4.104 -8.345 -7.671) 12.055 10.862 ( 0.541 3.322 2.069) 3.951 10.913 ( -0.329 3.994 4.758) 6.221 11.333 ( 1.011 14.885 7.843) 16.856 11.736 ( 2.853 -0.519 16.356) 16.611 12.521 ( 0.960 -0.808 12.119) 12.184 12.692 ( -4.374 -0.750 8.243) 9.361 12.957 ( 5.097 2.639 7.107) 9.136 13.134 ( 0.810 -4.330 -6.092) 7.518 13.391 ( 4.858 -0.815 -0.880) 5.004 13.810 ( -5.027 7.752 8.659) 12.663 14.143 ( -3.740 -0.348 -1.009) 3.889 14.226 ( -1.336 4.073 1.995) 4.728 14.703 ( 1.177 -3.271 -7.844) 8.580 14.718 ( 1.374 -3.343 -8.005) 8.783 15.493 ( -1.404 4.911 9.565) 10.844 16.308 ( 1.198 2.375 -1.327) 2.973 16.970 ( -2.956 -0.878 -3.238) 4.472 17.279 ( 0.325 -2.177 -6.596) 6.954 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 0.748 1.375 15.262) 15.342 2.074 ( 8.772 7.629 13.192) 17.583 2.342 ( 5.856 -0.966 0.454) 5.953 2.463 ( 6.826 -2.086 0.232) 7.141 2.626 ( 10.227 -4.750 9.294) 14.613 3.145 ( -3.038 -0.727 -1.279) 3.376 3.260 ( -2.093 2.233 -0.245) 3.071 3.320 ( 0.643 -0.224 1.728) 1.858 3.788 ( -9.226 8.647 -2.605) 12.910 3.984 ( -0.654 0.368 7.796) 7.832 4.117 ( 0.600 -3.011 -3.775) 4.866 4.793 ( -12.619 9.116 15.842) 22.211 4.900 ( -5.123 4.659 10.121) 12.263 5.144 ( 9.500 1.322 -3.343) 10.157 5.684 ( 7.143 -8.556 -13.839) 17.769 6.081 ( -5.565 -2.596 -12.467) 13.897 6.360 ( 4.425 -3.041 2.676) 5.999 7.535 ( -5.506 -2.261 -11.841) 13.253 9.229 ( 3.551 0.110 2.735) 4.484 9.441 ( 5.684 0.396 7.500) 9.418 9.660 ( 4.007 2.959 7.309) 8.845 10.142 ( -11.111 9.740 2.535) 14.992 10.408 ( 1.908 -9.596 -7.564) 12.367 10.670 ( -4.011 -3.222 -1.744) 5.433 10.912 ( 0.751 1.486 1.914) 2.537 10.998 ( 1.914 1.988 4.015) 4.872 11.582 ( 4.619 9.551 10.438) 14.883 11.834 ( 9.531 -2.498 14.477) 17.511 12.629 ( 2.148 2.052 6.323) 6.986 12.788 ( -3.150 -0.517 1.671) 3.603 12.861 ( -1.225 -6.359 -5.608) 8.567 13.161 ( 2.913 3.142 9.143) 10.097 13.287 ( 9.477 -0.994 0.180) 9.531 14.017 ( -1.906 3.462 5.038) 6.403 14.198 ( -6.665 -0.025 -1.567) 6.846 14.325 ( -1.635 3.614 2.158) 4.516 14.558 ( -0.028 -2.815 -6.846) 7.402 14.571 ( 0.217 -2.267 -6.987) 7.349 15.661 ( 0.809 2.711 7.513) 8.028 16.268 ( 2.955 -0.286 -1.028) 3.141 17.006 ( -7.076 1.224 -2.515) 7.609 17.163 ( -0.073 -2.161 -6.678) 7.019 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 0.000 0.646 20.219) 20.229 1.919 ( 0.000 9.658 15.268) 18.066 2.469 ( 0.000 4.182 -3.916) 5.729 2.477 ( 0.000 2.398 -2.365) 3.368 3.029 ( -0.000 -11.776 11.645) 16.562 3.038 ( 0.000 0.930 2.735) 2.889 3.221 ( 0.000 -1.043 12.395) 12.439 3.332 ( -0.000 -6.783 -3.371) 7.575 3.559 ( 0.000 2.530 -0.392) 2.560 3.975 ( 0.000 10.158 21.910) 24.150 4.115 ( -0.000 -6.218 4.594) 7.731 4.461 ( 0.000 4.353 7.238) 8.447 4.542 ( 0.000 14.361 19.920) 24.557 5.134 ( 0.000 4.183 -2.572) 4.910 6.032 ( -0.000 -7.051 -18.936) 20.206 6.083 ( -0.000 -2.948 -19.640) 19.860 6.539 ( -0.000 -4.078 -0.218) 4.084 7.545 ( -0.000 -2.105 -19.656) 19.768 9.217 ( 0.000 8.059 1.806) 8.259 9.371 ( -0.000 -0.266 -0.526) 0.589 9.777 ( 0.000 -1.229 10.764) 10.833 9.838 ( 0.000 1.029 16.654) 16.686 10.688 ( -0.000 -7.651 -9.782) 12.419 10.718 ( -0.000 -5.416 1.780) 5.701 10.853 ( 0.000 2.460 4.546) 5.169 10.914 ( 0.000 3.396 4.106) 5.329 11.315 ( 0.000 12.784 18.895) 22.814 11.965 ( 0.000 -0.333 17.676) 17.680 12.728 ( -0.000 -3.184 -1.389) 3.474 12.811 ( 0.000 -9.331 19.062) 21.223 13.035 ( -0.000 -3.541 -3.104) 4.709 13.129 ( 0.000 3.654 6.167) 7.168 13.464 ( 0.000 -3.736 4.498) 5.848 13.785 ( 0.000 8.376 9.062) 12.340 14.103 ( -0.000 -0.165 -1.966) 1.973 14.184 ( 0.000 5.235 1.267) 5.387 14.627 ( -0.000 -1.691 -10.961) 11.090 14.635 ( -0.000 -1.330 -11.178) 11.257 15.572 ( 0.000 3.251 12.847) 13.252 16.248 ( 0.000 4.017 -2.007) 4.490 16.924 ( -0.000 -0.952 -3.593) 3.717 17.206 ( -0.000 -0.983 -8.775) 8.829 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 3.990 2.991 15.003) 15.810 2.192 ( -1.324 5.263 11.619) 12.824 2.398 ( 6.785 4.683 -1.775) 8.434 2.543 ( -1.982 -0.021 0.542) 2.054 2.954 ( 8.616 -10.284 8.577) 15.923 3.127 ( -3.289 -0.144 4.086) 5.247 3.195 ( 2.550 1.769 -1.587) 3.486 3.359 ( -5.122 -4.520 5.879) 9.013 3.564 ( -3.126 3.076 -5.373) 6.935 3.984 ( -3.487 -9.116 -11.475) 15.064 4.304 ( 11.240 7.791 20.792) 24.887 4.767 ( -10.967 5.472 19.921) 23.389 4.925 ( -3.805 6.603 14.500) 16.381 5.130 ( 3.223 5.725 -5.415) 8.514 5.659 ( 6.263 -7.120 -18.604) 20.882 5.847 ( -6.018 -2.523 -18.968) 20.060 6.513 ( 4.242 -2.998 6.666) 8.451 7.313 ( -3.848 -0.605 -17.535) 17.962 9.280 ( 5.816 5.256 1.040) 7.908 9.466 ( -8.448 3.440 2.338) 9.417 9.835 ( 6.172 -1.522 11.135) 12.822 10.062 ( -2.362 1.636 12.091) 12.428 10.436 ( 0.934 -10.559 -11.119) 15.363 10.642 ( 0.585 -1.399 -5.708) 5.906 10.935 ( 0.007 1.265 3.710) 3.920 11.008 ( -0.993 3.655 2.794) 4.707 11.688 ( 0.725 7.977 19.922) 21.472 12.137 ( 5.175 -1.802 15.841) 16.762 12.619 ( -0.698 -0.950 -9.693) 9.764 12.839 ( -0.432 -6.306 -9.406) 11.332 12.923 ( 1.975 -6.946 13.986) 15.740 13.303 ( 2.944 0.865 11.314) 11.722 13.429 ( 6.864 -1.741 5.052) 8.698 14.003 ( -3.463 5.692 6.863) 9.565 14.097 ( -4.743 -0.560 -3.618) 5.991 14.280 ( -1.165 5.129 2.093) 5.661 14.478 ( -0.600 -0.733 -10.048) 10.093 14.485 ( -0.027 -1.234 -9.941) 10.017 15.763 ( 1.189 2.376 12.163) 12.450 16.254 ( 0.059 2.251 -3.241) 3.947 16.900 ( -2.935 0.230 -2.166) 3.654 17.085 ( -0.344 -0.914 -8.506) 8.561 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 15.237 0.725 2.429) 15.446 2.288 ( 0.209 -0.820 4.381) 4.462 2.488 ( 4.709 0.976 7.709) 9.086 2.515 ( -0.776 -2.044 3.642) 4.248 2.836 ( 10.833 -2.479 5.643) 12.464 3.092 ( 1.951 0.249 -3.703) 4.193 3.262 ( -0.398 0.076 2.053) 2.092 3.400 ( -1.330 -7.502 5.142) 9.192 3.654 ( -10.115 5.274 -5.580) 12.699 3.775 ( -5.934 -2.203 -12.628) 14.126 4.417 ( 14.970 -1.021 18.638) 23.927 4.868 ( 14.567 -1.752 -16.631) 22.177 5.041 ( 6.913 -3.537 3.095) 8.359 5.228 ( -8.319 -2.010 13.251) 15.774 5.495 ( -8.843 6.375 -1.998) 11.083 5.771 ( -14.722 3.661 -11.790) 19.214 6.484 ( 9.131 -1.466 5.462) 10.740 7.264 ( -12.268 3.559 -8.355) 15.263 9.282 ( 5.253 4.458 1.272) 7.007 9.577 ( -3.254 -5.743 3.113) 7.298 9.878 ( 7.962 -0.457 10.552) 13.227 10.150 ( 1.355 -7.462 -11.358) 13.657 10.230 ( -2.743 4.030 3.564) 6.039 10.580 ( -0.019 3.326 -4.509) 5.603 10.962 ( 1.535 -0.410 1.501) 2.186 11.063 ( 0.194 -0.424 1.291) 1.373 11.866 ( 7.537 -5.019 9.572) 13.177 12.132 ( 14.491 -2.918 8.727) 17.166 12.575 ( -8.887 3.960 -6.720) 11.824 12.737 ( -3.512 0.071 -4.121) 5.415 12.888 ( 11.580 -4.368 4.406) 13.137 13.309 ( 3.357 -1.541 2.414) 4.413 13.452 ( 6.686 -1.378 10.101) 12.192 14.076 ( -3.524 0.433 -6.359) 7.283 14.100 ( 3.183 -1.674 0.922) 3.713 14.347 ( -0.111 -0.315 -1.627) 1.661 14.420 ( -6.075 4.134 -2.199) 7.670 14.457 ( -6.404 1.214 -1.754) 6.750 15.817 ( 8.280 -1.972 4.097) 9.447 16.271 ( -3.270 0.960 1.105) 3.583 16.900 ( -1.580 0.315 -4.869) 5.128 17.052 ( -5.681 1.810 -1.807) 6.230 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 19.745 -2.218 -0.000) 19.870 2.202 ( 9.490 -12.333 0.000) 15.562 2.441 ( 2.998 4.406 -0.000) 5.329 2.593 ( -3.031 -4.747 0.000) 5.632 2.789 ( 7.980 6.691 -0.000) 10.414 3.055 ( 0.711 1.774 -0.000) 1.911 3.234 ( 4.006 -1.711 -0.000) 4.356 3.339 ( -2.706 -9.703 0.000) 10.074 3.608 ( -0.336 -3.063 0.000) 3.082 3.928 ( -3.698 10.116 -0.000) 10.770 4.306 ( 19.771 -14.440 -0.000) 24.483 4.482 ( 9.734 1.022 -0.000) 9.787 4.844 ( 12.743 -9.612 -0.000) 15.962 5.276 ( -0.758 -6.371 0.000) 6.416 5.802 ( -16.330 11.521 0.000) 19.985 5.986 ( -18.549 5.532 0.000) 19.356 6.430 ( 4.724 3.396 -0.000) 5.818 7.454 ( -15.441 5.651 0.000) 16.443 9.289 ( 4.874 4.971 -0.000) 6.962 9.483 ( 0.285 -12.977 0.000) 12.980 9.856 ( 16.264 -0.234 -0.000) 16.266 9.876 ( 2.070 -8.609 0.000) 8.854 10.447 ( -10.932 10.842 0.000) 15.397 10.589 ( 4.203 4.834 -0.000) 6.406 10.928 ( 2.224 -2.568 0.000) 3.397 11.019 ( 3.119 -4.275 0.000) 5.292 11.654 ( 11.072 -15.089 0.000) 18.715 11.964 ( 17.299 -0.643 -0.000) 17.311 12.691 ( -4.127 0.239 0.000) 4.134 12.700 ( 14.767 -1.311 -0.000) 14.825 12.832 ( -7.122 10.075 -0.000) 12.339 13.239 ( 7.794 -3.305 -0.000) 8.465 13.437 ( 1.930 -1.519 -0.000) 2.456 13.967 ( 7.490 -6.518 -0.000) 9.929 14.082 ( -2.162 1.525 0.000) 2.646 14.295 ( 2.385 -3.385 0.000) 4.141 14.572 ( -9.351 4.220 0.000) 10.259 14.573 ( -8.468 2.844 0.000) 8.933 15.669 ( 10.645 -4.571 -0.000) 11.585 16.325 ( -2.691 -1.557 0.000) 3.108 16.894 ( -2.315 1.420 0.000) 2.715 17.162 ( -7.607 2.782 0.000) 8.100 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 0.000 5.742 8.351) 10.135 2.205 ( 0.000 5.072 12.339) 13.341 2.357 ( 0.000 4.462 -5.176) 6.834 2.404 ( -0.000 6.769 -4.575) 8.170 3.198 ( 0.000 -9.452 2.338) 9.737 3.206 ( 0.000 -1.569 8.614) 8.756 3.255 ( 0.000 -6.855 -1.239) 6.966 3.435 ( 0.000 -0.399 -4.020) 4.039 3.553 ( 0.000 -6.985 11.340) 13.318 3.906 ( 0.000 -7.171 -14.240) 15.944 4.536 ( -0.000 8.280 21.783) 23.303 4.926 ( -0.000 1.591 21.112) 21.172 4.957 ( 0.000 6.485 -10.773) 12.574 5.014 ( 0.000 7.602 17.989) 19.530 5.561 ( 0.000 -4.290 -18.807) 19.290 5.571 ( 0.000 -3.249 -21.369) 21.614 6.673 ( 0.000 -0.691 11.543) 11.564 7.061 ( 0.000 0.119 -19.353) 19.353 9.267 ( 0.000 7.071 2.273) 7.427 9.325 ( 0.000 5.146 -2.484) 5.714 10.089 ( 0.000 -8.330 13.843) 16.156 10.225 ( 0.000 0.769 14.770) 14.790 10.417 ( 0.000 -8.825 -12.294) 15.133 10.550 ( 0.000 0.707 -11.152) 11.174 10.961 ( 0.000 1.455 2.619) 2.996 10.979 ( 0.000 2.776 1.079) 2.978 11.894 ( 0.000 4.342 25.306) 25.676 12.382 ( 0.000 -1.444 16.550) 16.613 12.443 ( 0.000 -0.220 -19.025) 19.027 12.753 ( 0.000 -3.763 -14.094) 14.588 13.254 ( 0.000 -12.009 15.645) 19.722 13.447 ( 0.000 -6.229 3.812) 7.303 13.617 ( 0.000 -2.432 13.018) 13.243 13.936 ( 0.000 4.329 -3.959) 5.866 14.047 ( 0.000 3.284 2.833) 4.338 14.201 ( 0.000 8.635 -2.051) 8.875 14.353 ( 0.000 -0.646 -8.428) 8.453 14.374 ( 0.000 0.843 -7.765) 7.810 15.904 ( 0.000 2.228 13.424) 13.608 16.154 ( 0.000 2.723 -6.632) 7.169 16.878 ( 0.000 -0.156 0.644) 0.662 16.986 ( 0.000 -0.291 -8.020) 8.025 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 12.983 3.623 -0.000) 13.479 2.303 ( 2.302 3.108 -0.000) 3.868 2.437 ( -5.513 5.475 0.000) 7.770 2.535 ( -7.086 4.340 0.000) 8.310 3.055 ( 9.154 -7.212 -0.000) 11.654 3.125 ( 3.196 -4.064 0.000) 5.170 3.312 ( 1.691 -0.594 -0.000) 1.792 3.391 ( -5.352 4.626 0.000) 7.074 3.605 ( -1.801 -11.259 0.000) 11.402 3.661 ( -4.786 -8.254 0.000) 9.541 4.788 ( 8.568 4.773 -0.000) 9.808 4.802 ( 12.512 5.123 -0.000) 13.520 5.205 ( -8.212 6.111 0.000) 10.237 5.244 ( 7.891 -7.156 -0.000) 10.652 5.378 ( -16.807 6.901 0.000) 18.169 5.383 ( -3.214 -4.143 0.000) 5.244 6.697 ( 11.919 -2.684 -0.000) 12.217 6.997 ( -12.337 3.308 0.000) 12.773 9.292 ( 6.069 5.828 -0.000) 8.414 9.489 ( -9.431 7.225 0.000) 11.880 10.107 ( 2.490 -8.652 0.000) 9.003 10.143 ( -0.561 -10.921 0.000) 10.936 10.327 ( 8.636 -0.506 -0.000) 8.651 10.476 ( -2.596 3.714 -0.000) 4.531 10.985 ( 1.522 1.373 -0.000) 2.050 11.040 ( -2.658 2.258 0.000) 3.488 12.099 ( 8.020 -2.259 -0.000) 8.333 12.325 ( -9.864 4.515 0.000) 10.848 12.415 ( 11.880 -4.807 -0.000) 12.816 12.639 ( -6.633 -0.825 0.000) 6.685 13.160 ( 11.886 -8.887 -0.000) 14.841 13.360 ( -3.489 -6.704 0.000) 7.558 13.659 ( 11.503 -0.193 -0.000) 11.504 13.940 ( -8.706 0.482 0.000) 8.720 14.159 ( 2.175 2.658 -0.000) 3.434 14.265 ( -5.149 3.957 0.000) 6.493 14.313 ( -0.063 2.796 -0.000) 2.797 14.368 ( -3.781 1.317 0.000) 4.004 15.975 ( 8.392 -0.280 -0.000) 8.397 16.174 ( -7.387 3.187 0.000) 8.045 16.879 ( 1.752 -0.431 -0.000) 1.805 16.954 ( -4.327 1.088 0.000) 4.462 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -0.000 0.226 13.996) 13.998 2.327 ( 0.000 2.744 3.472) 4.426 2.485 ( -0.000 3.195 -3.536) 4.766 2.533 ( -0.000 2.863 -0.238) 2.873 3.016 ( 0.000 -4.354 7.668) 8.818 3.111 ( -0.000 -2.405 0.120) 2.408 3.294 ( -0.000 8.352 3.775) 9.166 3.349 ( -0.000 -4.665 8.084) 9.334 3.494 ( -0.000 3.884 -8.567) 9.406 3.652 ( 0.000 -12.046 -14.801) 19.083 4.767 ( -0.000 7.826 17.714) 19.365 4.911 ( -0.000 -2.910 19.865) 20.077 5.133 ( -0.000 2.304 11.511) 11.739 5.158 ( -0.000 8.356 -8.040) 11.596 5.426 ( -0.000 -6.275 -13.800) 15.160 5.490 ( -0.000 -3.234 -21.987) 22.224 6.663 ( 0.000 0.209 13.891) 13.892 7.051 ( -0.000 -1.205 -17.268) 17.310 9.412 ( -0.000 -0.997 4.303) 4.417 9.476 ( 0.000 8.144 -1.158) 8.226 9.954 ( -0.000 1.154 5.194) 5.320 10.110 ( -0.000 -8.643 -3.727) 9.412 10.308 ( 0.000 0.682 7.863) 7.892 10.545 ( -0.000 -1.570 -7.354) 7.519 10.997 ( -0.000 0.778 3.029) 3.128 11.047 ( 0.000 1.873 -0.743) 2.015 12.009 ( -0.000 4.784 17.211) 17.864 12.356 ( -0.000 0.061 14.492) 14.492 12.416 ( 0.000 -2.414 -15.453) 15.641 12.651 ( 0.000 -3.122 -9.802) 10.287 13.071 ( -0.000 -2.087 14.263) 14.415 13.313 ( 0.000 -2.442 -4.679) 5.278 13.632 ( -0.000 1.621 14.550) 14.640 13.959 ( 0.000 -0.647 -9.661) 9.682 14.140 ( -0.000 2.940 7.002) 7.594 14.323 ( 0.000 -1.035 -2.752) 2.940 14.352 ( 0.000 2.757 -6.186) 6.773 14.377 ( 0.000 -1.245 -4.637) 4.801 15.956 ( -0.000 1.581 12.203) 12.305 16.205 ( 0.000 0.737 -7.667) 7.702 16.875 ( 0.000 -0.073 1.299) 1.301 16.975 ( 0.000 -0.655 -6.812) 6.844 =================== 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 3/30618 10.0 3282.990 3282.990 3282.990 -0.000 0.000 0.000 3/30618 20.0 824.289 824.289 824.289 -0.000 0.000 0.000 3/30618 30.0 348.668 348.668 348.668 -0.000 0.000 0.000 3/30618 40.0 208.840 208.840 208.840 -0.000 0.000 0.000 3/30618 50.0 146.546 146.546 146.546 -0.000 0.000 0.000 3/30618 60.0 111.755 111.755 111.755 -0.000 0.000 0.000 3/30618 70.0 89.453 89.453 89.453 -0.000 0.000 0.000 3/30618 80.0 73.860 73.860 73.860 -0.000 0.000 0.000 3/30618 90.0 62.340 62.340 62.340 -0.000 0.000 0.000 3/30618 100.0 53.519 53.519 53.519 -0.000 0.000 0.000 3/30618 110.0 46.597 46.597 46.597 -0.000 0.000 0.000 3/30618 120.0 41.063 41.063 41.063 -0.000 0.000 0.000 3/30618 130.0 36.573 36.573 36.573 -0.000 0.000 0.000 3/30618 140.0 32.882 32.882 32.882 -0.000 0.000 0.000 3/30618 150.0 29.812 29.812 29.812 -0.000 0.000 0.000 3/30618 160.0 27.231 27.231 27.231 -0.000 0.000 0.000 3/30618 170.0 25.039 25.039 25.039 -0.000 0.000 0.000 3/30618 180.0 23.160 23.160 23.160 -0.000 0.000 0.000 3/30618 190.0 21.535 21.535 21.535 -0.000 0.000 0.000 3/30618 200.0 20.118 20.118 20.118 -0.000 0.000 0.000 3/30618 210.0 18.875 18.875 18.875 -0.000 0.000 0.000 3/30618 220.0 17.775 17.775 17.775 -0.000 0.000 0.000 3/30618 230.0 16.797 16.797 16.797 -0.000 0.000 0.000 3/30618 240.0 15.921 15.921 15.921 -0.000 0.000 0.000 3/30618 250.0 15.133 15.133 15.133 -0.000 0.000 0.000 3/30618 260.0 14.421 14.421 14.421 -0.000 0.000 0.000 3/30618 270.0 13.774 13.774 13.774 -0.000 0.000 0.000 3/30618 280.0 13.183 13.183 13.183 -0.000 0.000 0.000 3/30618 290.0 12.643 12.643 12.643 -0.000 0.000 0.000 3/30618 300.0 12.146 12.146 12.146 -0.000 0.000 0.000 3/30618 310.0 11.687 11.687 11.687 -0.000 0.000 0.000 3/30618 320.0 11.263 11.263 11.263 -0.000 0.000 0.000 3/30618 330.0 10.870 10.870 10.870 -0.000 0.000 0.000 3/30618 340.0 10.503 10.503 10.503 -0.000 0.000 0.000 3/30618 350.0 10.162 10.162 10.162 -0.000 0.000 0.000 3/30618 360.0 9.842 9.842 9.842 -0.000 0.000 0.000 3/30618 370.0 9.543 9.543 9.543 -0.000 0.000 0.000 3/30618 380.0 9.262 9.262 9.262 -0.000 0.000 0.000 3/30618 390.0 8.997 8.997 8.997 -0.000 0.000 0.000 3/30618 400.0 8.747 8.747 8.747 -0.000 0.000 0.000 3/30618 410.0 8.512 8.512 8.512 -0.000 0.000 0.000 3/30618 420.0 8.289 8.289 8.289 -0.000 0.000 0.000 3/30618 430.0 8.078 8.078 8.078 -0.000 0.000 0.000 3/30618 440.0 7.877 7.877 7.877 -0.000 0.000 0.000 3/30618 450.0 7.687 7.687 7.687 -0.000 0.000 0.000 3/30618 460.0 7.506 7.506 7.506 -0.000 0.000 0.000 3/30618 470.0 7.333 7.333 7.333 -0.000 0.000 0.000 3/30618 480.0 7.168 7.168 7.168 -0.000 0.000 0.000 3/30618 490.0 7.011 7.011 7.011 -0.000 0.000 0.000 3/30618 500.0 6.861 6.861 6.861 -0.000 0.000 0.000 3/30618 510.0 6.717 6.717 6.717 -0.000 0.000 0.000 3/30618 520.0 6.579 6.579 6.579 -0.000 0.000 0.000 3/30618 530.0 6.447 6.447 6.447 -0.000 0.000 0.000 3/30618 540.0 6.320 6.320 6.320 -0.000 0.000 0.000 3/30618 550.0 6.198 6.198 6.198 -0.000 0.000 0.000 3/30618 560.0 6.081 6.081 6.081 -0.000 0.000 0.000 3/30618 570.0 5.969 5.969 5.969 -0.000 0.000 0.000 3/30618 580.0 5.860 5.860 5.860 -0.000 0.000 0.000 3/30618 590.0 5.756 5.756 5.756 -0.000 0.000 0.000 3/30618 600.0 5.655 5.655 5.655 -0.000 0.000 0.000 3/30618 610.0 5.558 5.558 5.558 -0.000 0.000 0.000 3/30618 620.0 5.464 5.464 5.464 -0.000 0.000 0.000 3/30618 630.0 5.373 5.373 5.373 -0.000 0.000 0.000 3/30618 640.0 5.285 5.285 5.285 -0.000 0.000 0.000 3/30618 650.0 5.200 5.200 5.200 -0.000 0.000 0.000 3/30618 660.0 5.118 5.118 5.118 -0.000 0.000 0.000 3/30618 670.0 5.039 5.039 5.039 -0.000 0.000 0.000 3/30618 680.0 4.962 4.962 4.962 -0.000 0.000 0.000 3/30618 690.0 4.887 4.887 4.887 -0.000 0.000 0.000 3/30618 700.0 4.815 4.815 4.815 -0.000 0.000 0.000 3/30618 710.0 4.745 4.745 4.745 -0.000 0.000 0.000 3/30618 720.0 4.676 4.676 4.676 -0.000 0.000 0.000 3/30618 730.0 4.610 4.610 4.610 -0.000 0.000 0.000 3/30618 740.0 4.546 4.546 4.546 -0.000 0.000 0.000 3/30618 750.0 4.483 4.483 4.483 -0.000 0.000 0.000 3/30618 760.0 4.422 4.422 4.422 -0.000 0.000 0.000 3/30618 770.0 4.363 4.363 4.363 -0.000 0.000 0.000 3/30618 780.0 4.306 4.306 4.306 -0.000 0.000 0.000 3/30618 790.0 4.249 4.249 4.249 -0.000 0.000 0.000 3/30618 800.0 4.195 4.195 4.195 -0.000 0.000 0.000 3/30618 810.0 4.142 4.142 4.142 -0.000 0.000 0.000 3/30618 820.0 4.090 4.090 4.090 -0.000 0.000 0.000 3/30618 830.0 4.039 4.039 4.039 -0.000 0.000 0.000 3/30618 840.0 3.990 3.990 3.990 -0.000 0.000 0.000 3/30618 850.0 3.942 3.942 3.942 -0.000 0.000 0.000 3/30618 860.0 3.895 3.895 3.895 -0.000 0.000 0.000 3/30618 870.0 3.849 3.849 3.849 -0.000 0.000 0.000 3/30618 880.0 3.804 3.804 3.804 -0.000 0.000 0.000 3/30618 890.0 3.760 3.760 3.760 -0.000 0.000 0.000 3/30618 900.0 3.718 3.718 3.718 -0.000 0.000 0.000 3/30618 910.0 3.676 3.676 3.676 -0.000 0.000 0.000 3/30618 920.0 3.635 3.635 3.635 -0.000 0.000 0.000 3/30618 930.0 3.595 3.595 3.595 -0.000 0.000 0.000 3/30618 940.0 3.556 3.556 3.556 -0.000 0.000 0.000 3/30618 950.0 3.518 3.518 3.518 -0.000 0.000 0.000 3/30618 960.0 3.481 3.481 3.481 -0.000 0.000 0.000 3/30618 970.0 3.444 3.444 3.444 -0.000 0.000 0.000 3/30618 980.0 3.408 3.408 3.408 -0.000 0.000 0.000 3/30618 990.0 3.373 3.373 3.373 -0.000 0.000 0.000 3/30618 1000.0 3.339 3.339 3.339 -0.000 0.000 0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:48:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|