----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:06:18]------------------------- 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 5.785475785000000 5.785475785000000 b 5.785475785000000 0.000000000000000 5.785475785000000 c 5.785475785000000 5.785475785000000 0.000000000000000 Atomic positions (fractional): *1 Se 0.85481219346091 0.38172926884636 0.38172926884636 78.960 2 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 3 Se 0.86827073115364 0.86827073115364 0.39518780653909 78.960 4 Se 0.86827073115364 0.39518780653909 0.86827073115364 78.960 5 Se 0.38172926884636 0.38172926884636 0.85481219346091 78.960 6 Se 0.38172926884636 0.85481219346091 0.38172926884636 78.960 7 Se 0.39518780653909 0.86827073115364 0.86827073115364 78.960 8 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 *11 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 12 Ho 0.12500000000000 0.62500000000000 0.62500000000000 164.930 13 Ho 0.62500000000000 0.12500000000000 0.62500000000000 164.930 14 Ho 0.62500000000000 0.62500000000000 0.12500000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.570951570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.570951570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.570951570000000 Atomic positions (fractional): *1 Se 0.88172926884636 0.11827073115364 0.61827073115364 78.960 > 1 2 Se 0.36827073115364 0.36827073115364 0.86827073115364 78.960 > 2 3 Se 0.13172926884636 0.13172926884636 0.86827073115364 78.960 > 3 4 Se 0.13172926884636 0.36827073115364 0.63172926884636 78.960 > 4 5 Se 0.61827073115364 0.11827073115364 0.88172926884636 78.960 > 5 6 Se 0.11827073115364 0.88172926884636 0.61827073115364 78.960 > 6 7 Se 0.36827073115364 0.13172926884636 0.63172926884636 78.960 > 7 8 Se 0.38172926884636 0.88172926884636 0.88172926884636 78.960 > 8 9 Se 0.88172926884636 0.61827073115364 0.11827073115364 78.960 > 1 10 Se 0.36827073115364 0.86827073115364 0.36827073115364 78.960 > 2 11 Se 0.13172926884636 0.63172926884636 0.36827073115364 78.960 > 3 12 Se 0.13172926884636 0.86827073115364 0.13172926884636 78.960 > 4 13 Se 0.61827073115364 0.61827073115364 0.38172926884636 78.960 > 5 14 Se 0.11827073115364 0.38172926884636 0.11827073115364 78.960 > 6 15 Se 0.36827073115364 0.63172926884636 0.13172926884636 78.960 > 7 16 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 > 8 17 Se 0.38172926884636 0.11827073115364 0.11827073115364 78.960 > 1 18 Se 0.86827073115364 0.36827073115364 0.36827073115364 78.960 > 2 19 Se 0.63172926884636 0.13172926884636 0.36827073115364 78.960 > 3 20 Se 0.63172926884636 0.36827073115364 0.13172926884636 78.960 > 4 21 Se 0.11827073115364 0.11827073115364 0.38172926884636 78.960 > 5 22 Se 0.61827073115364 0.88172926884636 0.11827073115364 78.960 > 6 23 Se 0.86827073115364 0.13172926884636 0.13172926884636 78.960 > 7 24 Se 0.88172926884636 0.88172926884636 0.38172926884636 78.960 > 8 25 Se 0.38172926884636 0.61827073115364 0.61827073115364 78.960 > 1 26 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 > 2 27 Se 0.63172926884636 0.63172926884636 0.86827073115364 78.960 > 3 28 Se 0.63172926884636 0.86827073115364 0.63172926884636 78.960 > 4 29 Se 0.11827073115364 0.61827073115364 0.88172926884636 78.960 > 5 30 Se 0.61827073115364 0.38172926884636 0.61827073115364 78.960 > 6 31 Se 0.86827073115364 0.63172926884636 0.63172926884636 78.960 > 7 32 Se 0.88172926884636 0.38172926884636 0.88172926884636 78.960 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 10 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 10 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 10 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 10 *41 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 11 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 12 43 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 13 44 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 14 45 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 11 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 12 47 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 13 48 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 14 49 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 11 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 12 51 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 13 52 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 14 53 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 11 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 12 55 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 13 56 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.570951570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.570951570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.570951570000000 Atomic positions (fractional): *1 Se 0.88172926884636 0.11827073115364 0.61827073115364 78.960 > 1 2 Se 0.36827073115364 0.36827073115364 0.86827073115364 78.960 > 2 3 Se 0.13172926884636 0.13172926884636 0.86827073115364 78.960 > 3 4 Se 0.13172926884636 0.36827073115364 0.63172926884636 78.960 > 4 5 Se 0.61827073115364 0.11827073115364 0.88172926884636 78.960 > 5 6 Se 0.11827073115364 0.88172926884636 0.61827073115364 78.960 > 6 7 Se 0.36827073115364 0.13172926884636 0.63172926884636 78.960 > 7 8 Se 0.38172926884636 0.88172926884636 0.88172926884636 78.960 > 8 9 Se 0.88172926884636 0.61827073115364 0.11827073115364 78.960 > 1 10 Se 0.36827073115364 0.86827073115364 0.36827073115364 78.960 > 2 11 Se 0.13172926884636 0.63172926884636 0.36827073115364 78.960 > 3 12 Se 0.13172926884636 0.86827073115364 0.13172926884636 78.960 > 4 13 Se 0.61827073115364 0.61827073115364 0.38172926884636 78.960 > 5 14 Se 0.11827073115364 0.38172926884636 0.11827073115364 78.960 > 6 15 Se 0.36827073115364 0.63172926884636 0.13172926884636 78.960 > 7 16 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 > 8 17 Se 0.38172926884636 0.11827073115364 0.11827073115364 78.960 > 1 18 Se 0.86827073115364 0.36827073115364 0.36827073115364 78.960 > 2 19 Se 0.63172926884636 0.13172926884636 0.36827073115364 78.960 > 3 20 Se 0.63172926884636 0.36827073115364 0.13172926884636 78.960 > 4 21 Se 0.11827073115364 0.11827073115364 0.38172926884636 78.960 > 5 22 Se 0.61827073115364 0.88172926884636 0.11827073115364 78.960 > 6 23 Se 0.86827073115364 0.13172926884636 0.13172926884636 78.960 > 7 24 Se 0.88172926884636 0.88172926884636 0.38172926884636 78.960 > 8 25 Se 0.38172926884636 0.61827073115364 0.61827073115364 78.960 > 1 26 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 > 2 27 Se 0.63172926884636 0.63172926884636 0.86827073115364 78.960 > 3 28 Se 0.63172926884636 0.86827073115364 0.63172926884636 78.960 > 4 29 Se 0.11827073115364 0.61827073115364 0.88172926884636 78.960 > 5 30 Se 0.61827073115364 0.38172926884636 0.61827073115364 78.960 > 6 31 Se 0.86827073115364 0.63172926884636 0.63172926884636 78.960 > 7 32 Se 0.88172926884636 0.38172926884636 0.88172926884636 78.960 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 10 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 10 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 10 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 10 *41 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 11 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 12 43 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 13 44 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 14 45 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 11 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 12 47 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 13 48 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 14 49 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 11 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 12 51 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 13 52 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 14 53 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 11 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 12 55 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 13 56 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7196695 0.0000000 0.0000000 0.0000000 8.7196695 0.0000000 0.0000000 0.0000000 8.7196695 -------------------------- Born effective charges -------------------------- 1 Se -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 2 Se -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 3 Se -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 4 Se -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 5 Se -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 6 Se -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 7 Se -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 8 Se -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 9 Cd 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 10 Cd 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 11 Ho 3.8206850 0.3772657 0.3772657 0.3772657 3.8206850 0.3772657 0.3772657 0.3772657 3.8206850 12 Ho 3.8206850 -0.3772657 -0.3772657 -0.3772657 3.8206850 0.3772657 -0.3772657 0.3772657 3.8206850 13 Ho 3.8206850 -0.3772657 0.3772657 -0.3772657 3.8206850 -0.3772657 0.3772657 -0.3772657 3.8206850 14 Ho 3.8206850 0.3772657 -0.3772657 0.3772657 3.8206850 -0.3772657 -0.3772657 -0.3772657 3.8206850 ---------------------------------------------------------------------------- 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 2026-01-07 20:06:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:06:21]------------------------- 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 5.785475785000000 5.785475785000000 b 5.785475785000000 0.000000000000000 5.785475785000000 c 5.785475785000000 5.785475785000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.85481219346091 0.38172926884636 0.38172926884636 78.960 2 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 3 Se 0.86827073115364 0.86827073115364 0.39518780653909 78.960 4 Se 0.86827073115364 0.39518780653909 0.86827073115364 78.960 5 Se 0.38172926884636 0.38172926884636 0.85481219346091 78.960 6 Se 0.38172926884636 0.85481219346091 0.38172926884636 78.960 7 Se 0.39518780653909 0.86827073115364 0.86827073115364 78.960 8 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 11 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 12 Ho 0.12500000000000 0.62500000000000 0.62500000000000 164.930 13 Ho 0.62500000000000 0.12500000000000 0.62500000000000 164.930 14 Ho 0.62500000000000 0.62500000000000 0.12500000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.570951570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.570951570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.570951570000000 Atomic positions (fractional): 1 Se 0.88172926884636 0.11827073115364 0.61827073115364 78.960 > 1 2 Se 0.36827073115364 0.36827073115364 0.86827073115364 78.960 > 2 3 Se 0.13172926884636 0.13172926884636 0.86827073115364 78.960 > 3 4 Se 0.13172926884636 0.36827073115364 0.63172926884636 78.960 > 4 5 Se 0.61827073115364 0.11827073115364 0.88172926884636 78.960 > 5 6 Se 0.11827073115364 0.88172926884636 0.61827073115364 78.960 > 6 7 Se 0.36827073115364 0.13172926884636 0.63172926884636 78.960 > 7 8 Se 0.38172926884636 0.88172926884636 0.88172926884636 78.960 > 8 9 Se 0.88172926884636 0.61827073115364 0.11827073115364 78.960 > 1 10 Se 0.36827073115364 0.86827073115364 0.36827073115364 78.960 > 2 11 Se 0.13172926884636 0.63172926884636 0.36827073115364 78.960 > 3 12 Se 0.13172926884636 0.86827073115364 0.13172926884636 78.960 > 4 13 Se 0.61827073115364 0.61827073115364 0.38172926884636 78.960 > 5 14 Se 0.11827073115364 0.38172926884636 0.11827073115364 78.960 > 6 15 Se 0.36827073115364 0.63172926884636 0.13172926884636 78.960 > 7 16 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 > 8 17 Se 0.38172926884636 0.11827073115364 0.11827073115364 78.960 > 1 18 Se 0.86827073115364 0.36827073115364 0.36827073115364 78.960 > 2 19 Se 0.63172926884636 0.13172926884636 0.36827073115364 78.960 > 3 20 Se 0.63172926884636 0.36827073115364 0.13172926884636 78.960 > 4 21 Se 0.11827073115364 0.11827073115364 0.38172926884636 78.960 > 5 22 Se 0.61827073115364 0.88172926884636 0.11827073115364 78.960 > 6 23 Se 0.86827073115364 0.13172926884636 0.13172926884636 78.960 > 7 24 Se 0.88172926884636 0.88172926884636 0.38172926884636 78.960 > 8 25 Se 0.38172926884636 0.61827073115364 0.61827073115364 78.960 > 1 26 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 > 2 27 Se 0.63172926884636 0.63172926884636 0.86827073115364 78.960 > 3 28 Se 0.63172926884636 0.86827073115364 0.63172926884636 78.960 > 4 29 Se 0.11827073115364 0.61827073115364 0.88172926884636 78.960 > 5 30 Se 0.61827073115364 0.38172926884636 0.61827073115364 78.960 > 6 31 Se 0.86827073115364 0.63172926884636 0.63172926884636 78.960 > 7 32 Se 0.88172926884636 0.38172926884636 0.88172926884636 78.960 > 8 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 34 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 34 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 34 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 34 41 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 41 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 42 43 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 43 44 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 44 45 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 41 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 42 47 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 43 48 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 44 49 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 41 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 42 51 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 43 52 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 44 53 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 41 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 42 55 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 43 56 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7196695 0.0000000 0.0000000 0.0000000 8.7196695 0.0000000 0.0000000 0.0000000 8.7196695 -------------------------- Born effective charges -------------------------- 1 Se -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 2 Se -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 3 Se -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 4 Se -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 5 Se -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 6 Se -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 7 Se -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 8 Se -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 9 Cd 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 10 Cd 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 11 Ho 3.8206850 0.3772657 0.3772657 0.3772657 3.8206850 0.3772657 0.3772657 0.3772657 3.8206850 12 Ho 3.8206850 -0.3772657 -0.3772657 -0.3772657 3.8206850 0.3772657 -0.3772657 0.3772657 3.8206850 13 Ho 3.8206850 -0.3772657 0.3772657 -0.3772657 3.8206850 -0.3772657 0.3772657 -0.3772657 3.8206850 14 Ho 3.8206850 0.3772657 -0.3772657 0.3772657 3.8206850 -0.3772657 -0.3772657 -0.3772657 3.8206850 ---------------------------------------------------------------------------- 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:06:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:06:23]------------------------- 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 5.785475785000000 5.785475785000000 b 5.785475785000000 0.000000000000000 5.785475785000000 c 5.785475785000000 5.785475785000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.85481219346091 0.38172926884636 0.38172926884636 78.960 2 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 3 Se 0.86827073115364 0.86827073115364 0.39518780653909 78.960 4 Se 0.86827073115364 0.39518780653909 0.86827073115364 78.960 5 Se 0.38172926884636 0.38172926884636 0.85481219346091 78.960 6 Se 0.38172926884636 0.85481219346091 0.38172926884636 78.960 7 Se 0.39518780653909 0.86827073115364 0.86827073115364 78.960 8 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 11 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 12 Ho 0.12500000000000 0.62500000000000 0.62500000000000 164.930 13 Ho 0.62500000000000 0.12500000000000 0.62500000000000 164.930 14 Ho 0.62500000000000 0.62500000000000 0.12500000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.570951570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.570951570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.570951570000000 Atomic positions (fractional): 1 Se 0.88172926884636 0.11827073115364 0.61827073115364 78.960 > 1 2 Se 0.36827073115364 0.36827073115364 0.86827073115364 78.960 > 2 3 Se 0.13172926884636 0.13172926884636 0.86827073115364 78.960 > 3 4 Se 0.13172926884636 0.36827073115364 0.63172926884636 78.960 > 4 5 Se 0.61827073115364 0.11827073115364 0.88172926884636 78.960 > 5 6 Se 0.11827073115364 0.88172926884636 0.61827073115364 78.960 > 6 7 Se 0.36827073115364 0.13172926884636 0.63172926884636 78.960 > 7 8 Se 0.38172926884636 0.88172926884636 0.88172926884636 78.960 > 8 9 Se 0.88172926884636 0.61827073115364 0.11827073115364 78.960 > 1 10 Se 0.36827073115364 0.86827073115364 0.36827073115364 78.960 > 2 11 Se 0.13172926884636 0.63172926884636 0.36827073115364 78.960 > 3 12 Se 0.13172926884636 0.86827073115364 0.13172926884636 78.960 > 4 13 Se 0.61827073115364 0.61827073115364 0.38172926884636 78.960 > 5 14 Se 0.11827073115364 0.38172926884636 0.11827073115364 78.960 > 6 15 Se 0.36827073115364 0.63172926884636 0.13172926884636 78.960 > 7 16 Se 0.38172926884636 0.38172926884636 0.38172926884636 78.960 > 8 17 Se 0.38172926884636 0.11827073115364 0.11827073115364 78.960 > 1 18 Se 0.86827073115364 0.36827073115364 0.36827073115364 78.960 > 2 19 Se 0.63172926884636 0.13172926884636 0.36827073115364 78.960 > 3 20 Se 0.63172926884636 0.36827073115364 0.13172926884636 78.960 > 4 21 Se 0.11827073115364 0.11827073115364 0.38172926884636 78.960 > 5 22 Se 0.61827073115364 0.88172926884636 0.11827073115364 78.960 > 6 23 Se 0.86827073115364 0.13172926884636 0.13172926884636 78.960 > 7 24 Se 0.88172926884636 0.88172926884636 0.38172926884636 78.960 > 8 25 Se 0.38172926884636 0.61827073115364 0.61827073115364 78.960 > 1 26 Se 0.86827073115364 0.86827073115364 0.86827073115364 78.960 > 2 27 Se 0.63172926884636 0.63172926884636 0.86827073115364 78.960 > 3 28 Se 0.63172926884636 0.86827073115364 0.63172926884636 78.960 > 4 29 Se 0.11827073115364 0.61827073115364 0.88172926884636 78.960 > 5 30 Se 0.61827073115364 0.38172926884636 0.61827073115364 78.960 > 6 31 Se 0.86827073115364 0.63172926884636 0.63172926884636 78.960 > 7 32 Se 0.88172926884636 0.38172926884636 0.88172926884636 78.960 > 8 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 34 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 34 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 34 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 34 41 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 41 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 42 43 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 43 44 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 44 45 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 41 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 42 47 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 43 48 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 44 49 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 41 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 42 51 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 43 52 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 44 53 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 41 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 42 55 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 43 56 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7196695 0.0000000 0.0000000 0.0000000 8.7196695 0.0000000 0.0000000 0.0000000 8.7196695 -------------------------- Born effective charges -------------------------- 1 Se -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 2 Se -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 3 Se -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 4 Se -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 5 Se -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 6 Se -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 0.3632579 -0.3632579 0.3632579 -2.6023489 7 Se -2.6023489 0.3632579 0.3632579 0.3632579 -2.6023489 -0.3632579 0.3632579 -0.3632579 -2.6023489 8 Se -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 -0.3632579 -0.3632579 -0.3632579 -2.6023489 9 Cd 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 10 Cd 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 0.0000000 0.0000000 0.0000000 2.7680255 11 Ho 3.8206850 0.3772657 0.3772657 0.3772657 3.8206850 0.3772657 0.3772657 0.3772657 3.8206850 12 Ho 3.8206850 -0.3772657 -0.3772657 -0.3772657 3.8206850 0.3772657 -0.3772657 0.3772657 3.8206850 13 Ho 3.8206850 -0.3772657 0.3772657 -0.3772657 3.8206850 -0.3772657 0.3772657 -0.3772657 3.8206850 14 Ho 3.8206850 0.3772657 -0.3772657 0.3772657 3.8206850 -0.3772657 -0.3772657 -0.3772657 3.8206850 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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 ... [ 7 7 7 ] 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: 0.57, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 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 1.045 ( -0.000 0.000 0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.045 ( -0.000 0.000 -0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 -0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 -0.000 -0.000) 0.000 1.929 ( -0.000 0.000 -0.000) 0.000 2.512 ( -0.000 0.000 0.000) 0.000 2.512 ( -0.000 0.000 0.000) 0.000 2.512 ( -0.000 -0.000 0.000) 0.000 3.649 ( -0.000 0.000 -0.000) 0.000 3.649 ( -0.000 0.000 -0.000) 0.000 3.649 ( -0.000 0.000 -0.000) 0.000 3.731 ( 0.000 -0.000 0.000) 0.000 3.731 ( 0.000 -0.000 -0.000) 0.000 3.827 ( 0.000 -0.000 0.000) 0.000 3.827 ( 0.000 0.000 -0.000) 0.000 3.827 ( -0.000 0.000 -0.000) 0.000 4.044 ( -0.000 0.000 0.000) 0.000 4.044 ( 0.000 -0.000 -0.000) 0.000 4.044 ( -0.000 0.000 -0.000) 0.000 4.183 ( 0.000 -0.000 -0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( -0.000 0.000 0.000) 0.000 4.183 ( 0.000 -0.000 -0.000) 0.000 4.438 ( -0.000 0.000 -0.000) 0.000 4.438 ( -0.000 0.000 -0.000) 0.000 4.438 ( 0.000 -0.000 -0.000) 0.000 4.475 ( -0.000 0.000 -0.000) 0.000 4.475 ( -0.000 0.000 0.000) 0.000 5.520 ( -0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 -0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 6.121 ( -0.000 0.000 0.000) 0.000 6.188 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -8.659 8.659 8.659) 14.997 0.341 ( -8.659 8.659 8.659) 14.997 0.787 ( -20.851 20.851 20.851) 36.115 1.044 ( 0.054 -0.054 -0.054) 0.094 1.088 ( -1.968 1.968 1.968) 3.409 1.088 ( -1.968 1.968 1.968) 3.409 1.658 ( -1.010 1.010 1.010) 1.750 1.658 ( -1.010 1.010 1.010) 1.750 1.670 ( -0.286 0.286 0.286) 0.496 1.845 ( 3.499 -3.499 -3.499) 6.061 1.845 ( 3.499 -3.499 -3.499) 6.061 2.464 ( 2.490 -2.490 -2.490) 4.312 2.623 ( -5.076 5.076 5.076) 8.792 2.623 ( -5.076 5.076 5.076) 8.792 3.618 ( 1.677 -1.677 -1.677) 2.904 3.618 ( 1.677 -1.677 -1.677) 2.904 3.667 ( -0.890 0.890 0.890) 1.542 3.694 ( 1.103 -1.103 -1.103) 1.911 3.694 ( 1.103 -1.103 -1.103) 1.911 3.890 ( -2.148 2.148 2.148) 3.720 3.890 ( -2.148 2.148 2.148) 3.720 3.937 ( 10.264 -10.264 -10.264) 17.778 4.049 ( -0.240 0.240 0.240) 0.416 4.068 ( -1.338 1.338 1.338) 2.318 4.068 ( -1.338 1.338 1.338) 2.318 4.161 ( 0.676 -0.676 -0.676) 1.172 4.164 ( 0.632 -0.632 -0.632) 1.094 4.164 ( 0.632 -0.632 -0.632) 1.094 4.464 ( 0.578 -0.578 -0.578) 1.002 4.464 ( 0.578 -0.578 -0.578) 1.002 4.472 ( -1.582 1.582 1.582) 2.741 4.472 ( -1.582 1.582 1.582) 2.741 4.556 ( -4.077 4.077 4.077) 7.061 4.605 ( -3.588 3.588 3.588) 6.214 5.512 ( 0.328 -0.328 -0.328) 0.568 5.512 ( 0.328 -0.328 -0.328) 0.568 5.588 ( 0.155 -0.155 -0.155) 0.268 5.588 ( 0.155 -0.155 -0.155) 0.268 5.625 ( -1.748 1.748 1.748) 3.028 6.144 ( -1.052 1.052 1.052) 1.822 6.160 ( 1.496 -1.496 -1.496) 2.592 6.350 ( 0.464 -0.464 -0.464) 0.803 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -6.523 6.523 6.523) 11.299 0.625 ( -6.523 6.523 6.523) 11.299 1.042 ( 0.049 -0.049 -0.049) 0.085 1.151 ( -0.932 0.932 0.932) 1.615 1.151 ( -0.932 0.932 0.932) 1.615 1.528 ( -18.821 18.821 18.821) 32.600 1.691 ( -0.956 0.956 0.956) 1.656 1.699 ( -0.437 0.437 0.437) 0.758 1.699 ( -0.437 0.437 0.437) 0.758 1.740 ( 1.071 -1.071 -1.071) 1.855 1.740 ( 1.071 -1.071 -1.071) 1.855 2.344 ( 3.486 -3.486 -3.486) 6.038 2.829 ( -5.544 5.544 5.544) 9.603 2.829 ( -5.544 5.544 5.544) 9.603 3.488 ( 13.577 -13.577 -13.577) 23.515 3.549 ( 1.920 -1.920 -1.920) 3.325 3.549 ( 1.920 -1.920 -1.920) 3.325 3.635 ( 2.182 -2.182 -2.182) 3.780 3.635 ( 2.182 -2.182 -2.182) 3.780 3.707 ( -1.104 1.104 1.104) 1.912 3.950 ( -1.032 1.032 1.032) 1.788 3.950 ( -1.032 1.032 1.032) 1.788 4.059 ( -0.289 0.289 0.289) 0.501 4.133 ( 0.736 -0.736 -0.736) 1.276 4.138 ( -2.188 2.188 2.188) 3.790 4.138 ( -2.188 2.188 2.188) 3.790 4.165 ( -0.820 0.820 0.820) 1.420 4.165 ( -0.820 0.820 0.820) 1.420 4.432 ( 1.140 -1.140 -1.140) 1.975 4.432 ( 1.140 -1.140 -1.140) 1.975 4.539 ( -1.825 1.825 1.825) 3.162 4.539 ( -1.825 1.825 1.825) 3.162 4.679 ( -2.413 2.413 2.413) 4.179 4.781 ( -5.449 5.449 5.449) 9.439 5.503 ( 0.106 -0.106 -0.106) 0.184 5.503 ( 0.106 -0.106 -0.106) 0.184 5.573 ( 0.650 -0.650 -0.650) 1.126 5.573 ( 0.650 -0.650 -0.650) 1.126 5.699 ( -1.970 1.970 1.970) 3.412 6.078 ( 2.681 -2.681 -2.681) 4.643 6.187 ( -1.026 1.026 1.026) 1.776 6.334 ( 0.310 -0.310 -0.310) 0.537 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -2.951 2.951 2.951) 5.112 0.808 ( -2.951 2.951 2.951) 5.112 1.041 ( 0.016 -0.016 -0.016) 0.027 1.147 ( 0.689 -0.689 -0.689) 1.194 1.147 ( 0.689 -0.689 -0.689) 1.194 1.682 ( 0.268 -0.268 -0.268) 0.464 1.682 ( 0.268 -0.268 -0.268) 0.464 1.728 ( -0.857 0.857 0.857) 1.484 1.765 ( -0.747 0.747 0.747) 1.293 1.765 ( -0.747 0.747 0.747) 1.293 2.075 ( -5.352 5.352 5.352) 9.269 2.337 ( -8.159 8.159 8.159) 14.132 2.960 ( 14.007 -14.007 -14.007) 24.261 3.002 ( -3.128 3.128 3.128) 5.418 3.002 ( -3.128 3.128 3.128) 5.418 3.469 ( 2.038 -2.038 -2.038) 3.531 3.469 ( 2.038 -2.038 -2.038) 3.531 3.571 ( 0.830 -0.830 -0.830) 1.437 3.571 ( 0.830 -0.830 -0.830) 1.437 3.738 ( -0.490 0.490 0.490) 0.849 3.972 ( -0.257 0.257 0.257) 0.445 3.972 ( -0.257 0.257 0.257) 0.445 4.067 ( -0.124 0.124 0.124) 0.215 4.112 ( 0.295 -0.295 -0.295) 0.511 4.195 ( -0.697 0.697 0.697) 1.208 4.195 ( -0.697 0.697 0.697) 1.208 4.219 ( -1.490 1.490 1.490) 2.581 4.219 ( -1.490 1.490 1.490) 2.581 4.386 ( 1.055 -1.055 -1.055) 1.827 4.386 ( 1.055 -1.055 -1.055) 1.827 4.593 ( -0.874 0.874 0.874) 1.514 4.593 ( -0.874 0.874 0.874) 1.514 4.739 ( -0.835 0.835 0.835) 1.447 4.951 ( -2.878 2.878 2.878) 4.985 5.504 ( -0.143 0.143 0.143) 0.248 5.504 ( -0.143 0.143 0.143) 0.248 5.548 ( 0.556 -0.556 -0.556) 0.963 5.548 ( 0.556 -0.556 -0.556) 0.963 5.754 ( -0.817 0.817 0.817) 1.415 5.988 ( 1.653 -1.653 -1.653) 2.863 6.211 ( -0.272 0.272 0.272) 0.472 6.330 ( -0.015 0.015 0.015) 0.027 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -0.000 0.000 15.748) 15.748 0.420 ( -0.000 0.000 15.748) 15.748 0.873 ( -0.000 0.000 34.051) 34.051 1.074 ( -0.000 0.000 2.487) 2.487 1.074 ( -0.000 0.000 2.487) 2.487 1.120 ( -0.000 0.000 5.694) 5.694 1.651 ( -0.000 0.000 1.214) 1.214 1.651 ( -0.000 0.000 1.214) 1.214 1.715 ( -0.000 0.000 3.900) 3.900 1.754 ( 0.000 -0.000 -9.519) 9.519 1.902 ( 0.000 -0.000 -2.206) 2.206 2.538 ( -0.000 0.000 1.944) 1.944 2.538 ( -0.000 0.000 1.944) 1.944 2.638 ( -0.000 0.000 6.320) 6.320 3.622 ( 0.000 -0.000 -2.556) 2.556 3.622 ( 0.000 -0.000 -2.556) 2.556 3.651 ( -0.000 0.000 0.131) 0.131 3.722 ( 0.000 -0.000 -0.633) 0.633 3.723 ( 0.000 -0.000 -1.885) 1.885 3.878 ( -0.000 0.000 3.351) 3.351 3.878 ( -0.000 0.000 3.351) 3.351 4.000 ( 0.000 -0.000 -10.775) 10.775 4.062 ( -0.000 0.000 1.671) 1.671 4.062 ( -0.000 0.000 1.671) 1.671 4.076 ( 0.000 -0.000 -5.750) 5.750 4.082 ( -0.000 0.000 2.884) 2.884 4.115 ( 0.000 -0.000 -3.735) 3.735 4.115 ( 0.000 -0.000 -3.735) 3.735 4.452 ( 0.000 -0.000 -1.882) 1.882 4.467 ( 0.000 -0.000 -0.713) 0.713 4.512 ( -0.000 0.000 4.758) 4.758 4.512 ( -0.000 0.000 4.758) 4.758 4.597 ( -0.000 0.000 5.225) 5.225 4.617 ( -0.000 0.000 10.395) 10.395 5.497 ( 0.000 -0.000 -1.222) 1.222 5.497 ( 0.000 -0.000 -1.222) 1.222 5.596 ( 0.000 -0.000 -0.067) 0.067 5.596 ( 0.000 -0.000 -0.067) 0.067 5.647 ( -0.000 0.000 4.401) 4.401 6.149 ( -0.000 0.000 1.747) 1.747 6.152 ( 0.000 -0.000 -2.725) 2.725 6.325 ( 0.000 -0.000 -2.826) 2.826 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -2.765 2.765 11.904) 12.529 0.659 ( -3.291 3.291 14.455) 15.186 1.088 ( 1.494 -1.494 3.428) 4.027 1.105 ( -0.779 0.779 2.641) 2.861 1.210 ( -0.147 0.147 5.985) 5.989 1.436 ( -10.969 10.969 26.191) 30.441 1.655 ( -0.476 0.476 -5.617) 5.657 1.686 ( -0.958 0.958 2.180) 2.567 1.691 ( -0.901 0.901 2.115) 2.469 1.751 ( 1.222 -1.222 4.928) 5.222 1.809 ( 3.705 -3.705 -2.465) 5.790 2.447 ( 5.892 -5.892 0.533) 8.350 2.662 ( -6.770 6.770 2.357) 9.860 2.821 ( -5.725 5.725 5.229) 9.638 3.510 ( 5.079 -5.079 -8.904) 11.439 3.548 ( 1.762 -1.762 -4.657) 5.281 3.629 ( 2.458 -2.458 -5.701) 6.677 3.679 ( -1.565 1.565 0.017) 2.213 3.692 ( 1.686 -1.686 -0.640) 2.468 3.742 ( 8.371 -8.371 -3.372) 12.309 3.929 ( -0.975 0.975 1.777) 2.249 3.948 ( -2.339 2.339 -1.802) 3.767 4.017 ( -1.736 1.736 -1.268) 2.764 4.077 ( 0.333 -0.333 1.604) 1.671 4.087 ( -0.799 0.799 1.187) 1.639 4.101 ( -1.331 1.331 -0.526) 1.955 4.145 ( -1.303 1.303 3.846) 4.264 4.190 ( -3.833 3.833 -1.914) 5.749 4.417 ( 0.451 -0.451 -2.868) 2.938 4.445 ( 0.760 -0.760 -1.252) 1.650 4.553 ( 0.779 -0.779 5.834) 5.937 4.576 ( -0.185 0.185 4.652) 4.660 4.690 ( -1.011 1.011 6.086) 6.251 4.776 ( -2.168 2.168 9.230) 9.726 5.488 ( -0.258 0.258 -0.709) 0.797 5.506 ( -1.145 1.145 -0.757) 1.787 5.570 ( 1.041 -1.041 -0.366) 1.516 5.583 ( 0.530 -0.530 -0.980) 1.234 5.718 ( -0.462 0.462 4.941) 4.984 6.097 ( 1.501 -1.501 -3.146) 3.795 6.178 ( -0.722 0.722 1.053) 1.466 6.293 ( -0.858 0.858 -4.010) 4.190 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -1.752 1.752 7.495) 7.894 0.893 ( -0.560 0.560 13.982) 14.005 1.089 ( 1.757 -1.757 3.278) 4.113 1.143 ( -0.240 0.240 1.596) 1.632 1.230 ( 3.282 -3.282 2.996) 5.524 1.620 ( -1.602 1.602 -3.599) 4.253 1.692 ( 1.300 -1.300 -1.457) 2.346 1.718 ( -0.524 0.524 1.188) 1.400 1.759 ( -0.700 0.700 1.644) 1.919 1.771 ( 0.272 -0.272 2.285) 2.317 2.038 ( -9.997 9.997 19.112) 23.773 2.334 ( 2.188 -2.188 3.077) 4.364 2.884 ( -7.465 7.465 3.597) 11.154 2.975 ( -2.466 2.466 0.011) 3.487 3.126 ( 12.045 -12.045 -12.666) 21.227 3.439 ( 1.196 -1.196 -6.230) 6.456 3.488 ( 2.088 -2.088 -5.812) 6.519 3.623 ( 2.919 -2.919 3.438) 5.372 3.630 ( 2.332 -2.332 -0.663) 3.364 3.716 ( -1.287 1.287 -0.176) 1.828 3.966 ( -0.720 0.720 0.853) 1.329 3.980 ( -3.806 3.806 -4.472) 6.998 4.045 ( 1.194 -1.194 2.843) 3.307 4.088 ( 0.594 -0.594 1.879) 2.058 4.133 ( -2.651 2.651 -2.032) 4.265 4.154 ( -2.175 2.175 0.937) 3.216 4.218 ( -0.756 0.756 3.114) 3.293 4.237 ( -1.108 1.108 0.606) 1.680 4.365 ( 0.391 -0.391 -3.202) 3.249 4.400 ( 1.222 -1.222 -1.911) 2.576 4.612 ( 0.010 -0.010 4.407) 4.407 4.625 ( 0.420 -0.420 3.274) 3.327 4.770 ( 0.387 -0.387 4.986) 5.016 4.931 ( -2.246 2.246 5.524) 6.372 5.493 ( -0.515 0.515 -0.072) 0.731 5.522 ( -0.360 0.360 0.348) 0.617 5.548 ( 0.514 -0.514 -0.135) 0.740 5.552 ( 0.583 -0.583 -1.302) 1.541 5.776 ( 0.329 -0.329 3.727) 3.756 6.015 ( 2.086 -2.086 -1.662) 3.386 6.198 ( -0.540 0.540 -0.478) 0.901 6.275 ( -1.923 1.923 -4.294) 5.083 ======================= Grid point 11 (8/20) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 2.728 -2.728 2.400) 4.543 0.975 ( 6.079 -6.079 9.173) 12.572 1.083 ( 1.519 -1.519 2.374) 3.202 1.161 ( 2.807 -2.807 0.890) 4.068 1.193 ( -0.548 0.548 5.374) 5.430 1.618 ( -2.387 2.387 -4.950) 5.991 1.663 ( -0.241 0.241 -1.545) 1.582 1.729 ( 0.273 -0.273 -0.608) 0.720 1.767 ( 0.704 -0.704 -0.304) 1.040 1.782 ( 0.466 -0.466 0.737) 0.989 2.196 ( 3.252 -3.252 6.024) 7.579 2.469 ( 7.622 -7.622 -5.595) 12.145 2.805 ( -6.300 6.300 5.332) 10.383 2.982 ( 0.475 -0.475 -3.531) 3.594 3.055 ( -0.911 0.911 3.096) 3.354 3.386 ( -3.694 3.694 -3.687) 6.395 3.432 ( -1.083 1.083 -0.439) 1.594 3.573 ( 1.536 -1.536 -0.549) 2.240 3.631 ( 0.686 -0.686 4.130) 4.242 3.731 ( -0.288 0.288 -0.734) 0.840 3.987 ( -0.160 0.160 0.848) 0.878 3.996 ( -2.468 2.468 -7.435) 8.213 4.030 ( 2.632 -2.632 2.854) 4.690 4.091 ( 0.983 -0.983 1.759) 2.242 4.167 ( -2.434 2.434 -0.970) 3.577 4.194 ( -0.012 0.012 -0.181) 0.182 4.242 ( 1.298 -1.298 -1.032) 2.106 4.252 ( 0.561 -0.561 1.208) 1.445 4.356 ( -1.895 1.895 -0.273) 2.693 4.357 ( -0.349 0.349 -1.513) 1.592 4.624 ( 1.807 -1.807 0.932) 2.720 4.640 ( 1.232 -1.232 2.059) 2.697 4.789 ( 2.020 -2.020 2.927) 4.090 4.979 ( 1.261 -1.261 -0.632) 1.892 5.504 ( -0.266 0.266 -0.033) 0.377 5.532 ( 0.684 -0.684 1.179) 1.526 5.536 ( -0.374 0.374 -0.278) 0.598 5.540 ( -0.020 0.020 0.254) 0.256 5.789 ( 1.364 -1.364 1.891) 2.702 5.984 ( 0.002 -0.002 1.491) 1.491 6.200 ( -0.524 0.524 -1.060) 1.294 6.276 ( -2.133 2.133 -3.994) 5.005 ======================= Grid point 12 (9/20) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 7.506 -7.506 -1.543) 10.726 0.853 ( 10.009 -10.009 4.324) 14.800 1.076 ( 1.039 -1.039 1.802) 2.325 1.128 ( 0.875 -0.875 -0.707) 1.425 1.232 ( 2.547 -2.547 2.422) 4.341 1.648 ( -4.422 4.422 -2.470) 6.723 1.666 ( -1.467 1.467 -0.792) 2.220 1.698 ( 0.796 -0.796 -0.909) 1.446 1.732 ( 1.824 -1.824 -0.754) 2.688 1.755 ( 1.788 -1.788 -0.133) 2.531 1.875 ( 19.480 -19.480 -6.829) 28.382 2.349 ( -1.471 1.471 4.957) 5.375 2.799 ( 3.332 -3.332 -7.825) 9.134 2.992 ( 5.840 -5.840 0.014) 8.259 3.265 ( -12.235 12.235 7.674) 18.929 3.519 ( -6.069 6.069 0.983) 8.638 3.532 ( -5.255 5.255 4.333) 8.602 3.550 ( -0.376 0.376 -0.445) 0.693 3.682 ( -0.465 0.465 4.823) 4.867 3.713 ( 0.721 -0.721 -0.976) 1.411 3.926 ( -2.185 2.185 -10.852) 11.283 3.991 ( 0.785 -0.785 0.764) 1.348 3.995 ( 2.833 -2.833 1.808) 4.395 4.084 ( 1.157 -1.157 1.439) 2.178 4.149 ( 1.954 -1.954 -2.243) 3.559 4.168 ( 1.902 -1.902 -2.183) 3.465 4.219 ( 1.921 -1.921 0.199) 2.724 4.230 ( -0.809 0.809 1.988) 2.293 4.389 ( -2.182 2.182 -0.152) 3.090 4.412 ( -1.799 1.799 0.643) 2.625 4.567 ( 2.692 -2.692 -0.540) 3.845 4.601 ( 2.789 -2.789 -0.053) 3.945 4.745 ( 3.374 -3.374 0.849) 4.846 4.871 ( 4.985 -4.985 -2.572) 7.505 5.508 ( -0.129 0.129 0.159) 0.242 5.519 ( 1.061 -1.061 1.160) 1.897 5.553 ( -0.741 0.741 -0.427) 1.132 5.555 ( -0.883 0.883 0.140) 1.256 5.755 ( 2.573 -2.573 0.597) 3.688 6.043 ( -2.309 2.309 2.132) 3.900 6.195 ( 0.258 -0.258 -0.668) 0.762 6.286 ( -2.101 2.101 -2.482) 3.872 ======================= Grid point 13 (10/20) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 9.417 -9.417 0.000) 13.318 0.605 ( 11.773 -11.773 0.000) 16.650 1.076 ( 0.683 -0.683 0.000) 0.967 1.081 ( 1.402 -1.402 0.000) 1.983 1.127 ( 7.849 -7.849 0.000) 11.100 1.292 ( 19.743 -19.743 0.000) 27.922 1.675 ( 1.863 -1.863 0.000) 2.635 1.685 ( 0.468 -0.468 0.000) 0.661 1.702 ( 2.161 -2.161 0.000) 3.057 1.729 ( -3.996 3.996 0.000) 5.651 1.780 ( -5.347 5.347 0.000) 7.561 2.451 ( -2.572 2.572 0.000) 3.637 2.628 ( 4.641 -4.641 0.000) 6.563 2.816 ( 7.983 -7.983 0.000) 11.290 3.537 ( -6.512 6.512 0.000) 9.210 3.577 ( -1.973 1.973 0.000) 2.790 3.644 ( -2.996 2.996 0.000) 4.238 3.681 ( 1.069 -1.069 0.000) 1.511 3.703 ( -2.411 2.411 0.000) 3.409 3.822 ( -5.768 5.768 0.000) 8.158 3.916 ( -6.782 6.782 0.000) 9.591 3.930 ( 2.603 -2.603 0.000) 3.681 3.959 ( 2.357 -2.357 0.000) 3.334 4.071 ( 0.989 -0.989 0.000) 1.399 4.078 ( 1.586 -1.586 0.000) 2.243 4.104 ( 1.856 -1.856 0.000) 2.625 4.186 ( 0.774 -0.774 0.000) 1.095 4.242 ( 1.263 -1.263 0.000) 1.786 4.436 ( -1.581 1.581 0.000) 2.236 4.451 ( -1.034 1.034 0.000) 1.462 4.497 ( 2.312 -2.312 0.000) 3.269 4.520 ( 3.117 -3.117 0.000) 4.408 4.655 ( 3.773 -3.773 0.000) 5.335 4.713 ( 6.217 -6.217 0.000) 8.792 5.510 ( 0.392 -0.392 0.000) 0.554 5.514 ( -0.175 0.175 0.000) 0.248 5.566 ( -0.821 0.821 0.000) 1.160 5.575 ( -0.621 0.621 0.000) 0.878 5.689 ( 2.863 -2.863 0.000) 4.049 6.120 ( -2.462 2.462 0.000) 3.482 6.169 ( 1.281 -1.281 0.000) 1.811 6.319 ( -1.666 1.666 0.000) 2.356 ======================= Grid point 16 (11/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.000 0.000 11.097) 11.097 0.755 ( -0.000 0.000 11.097) 11.097 1.155 ( -0.000 0.000 3.195) 3.195 1.155 ( -0.000 0.000 3.195) 3.195 1.299 ( -0.000 0.000 8.250) 8.250 1.620 ( -0.000 0.000 0.136) 0.136 1.630 ( -0.000 0.000 24.260) 24.260 1.713 ( -0.000 0.000 3.828) 3.828 1.713 ( -0.000 0.000 3.828) 3.828 1.820 ( 0.000 -0.000 -4.393) 4.393 1.860 ( -0.000 0.000 9.447) 9.447 2.604 ( -0.000 0.000 3.554) 3.554 2.604 ( -0.000 0.000 3.554) 3.554 2.716 ( 0.000 -0.000 -0.538) 0.538 3.494 ( 0.000 -0.000 -7.962) 7.962 3.494 ( 0.000 -0.000 -7.962) 7.962 3.549 ( 0.000 -0.000 -11.459) 11.459 3.657 ( -0.000 0.000 0.363) 0.363 3.704 ( 0.000 -0.000 -0.776) 0.776 3.709 ( 0.000 -0.000 -12.494) 12.494 3.933 ( -0.000 0.000 0.618) 0.618 3.933 ( -0.000 0.000 0.618) 0.618 4.024 ( -0.000 0.000 2.185) 2.185 4.060 ( 0.000 -0.000 -0.251) 0.251 4.060 ( 0.000 -0.000 -0.251) 0.251 4.153 ( -0.000 0.000 5.339) 5.339 4.153 ( -0.000 0.000 5.339) 5.339 4.174 ( -0.000 0.000 4.304) 4.304 4.380 ( 0.000 -0.000 -3.979) 3.979 4.436 ( 0.000 -0.000 -1.809) 1.809 4.631 ( -0.000 0.000 4.336) 4.336 4.631 ( -0.000 0.000 4.336) 4.336 4.774 ( -0.000 0.000 8.545) 8.545 4.880 ( -0.000 0.000 10.022) 10.022 5.477 ( 0.000 -0.000 -0.290) 0.290 5.477 ( 0.000 -0.000 -0.290) 0.290 5.572 ( 0.000 -0.000 -1.802) 1.802 5.572 ( 0.000 -0.000 -1.802) 1.802 5.784 ( -0.000 0.000 5.980) 5.980 6.075 ( 0.000 -0.000 -2.739) 2.739 6.172 ( 0.000 -0.000 -1.023) 1.023 6.227 ( 0.000 -0.000 -4.386) 4.386 ======================= Grid point 17 (12/20) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.831 0.831 7.816) 7.904 0.958 ( -5.650 5.650 8.831) 11.909 1.167 ( 1.377 -1.377 1.893) 2.716 1.196 ( -0.119 0.119 4.079) 4.082 1.372 ( 2.701 -2.701 7.063) 8.030 1.609 ( 2.710 -2.710 2.159) 4.399 1.711 ( 2.638 -2.638 -4.134) 5.568 1.746 ( 0.661 -0.661 3.453) 3.577 1.773 ( -0.432 0.432 2.926) 2.989 1.827 ( 0.808 -0.808 3.436) 3.621 2.102 ( -4.654 4.654 20.976) 21.985 2.475 ( 6.337 -6.337 1.711) 9.124 2.749 ( -6.821 6.821 4.836) 10.791 2.864 ( -5.925 5.925 -1.384) 8.493 3.247 ( 8.997 -8.997 -10.293) 16.366 3.373 ( 0.912 -0.912 -8.779) 8.874 3.419 ( -0.487 0.487 -8.073) 8.102 3.618 ( -3.057 3.057 -9.266) 10.225 3.663 ( 0.948 -0.948 -0.707) 1.515 3.688 ( -0.494 0.494 0.078) 0.703 3.910 ( 1.866 -1.866 1.844) 3.219 3.950 ( -0.942 0.942 0.154) 1.341 4.028 ( -1.464 1.464 -0.450) 2.119 4.081 ( -1.369 1.369 0.386) 1.975 4.141 ( -1.179 1.179 2.626) 3.111 4.193 ( 1.225 -1.225 5.013) 5.304 4.213 ( -0.276 0.276 3.660) 3.681 4.246 ( -0.574 0.574 3.846) 3.930 4.327 ( -0.047 0.047 -4.259) 4.260 4.399 ( 0.838 -0.838 -2.511) 2.777 4.670 ( 0.504 -0.504 3.258) 3.335 4.675 ( 0.282 -0.282 3.054) 3.080 4.871 ( 0.914 -0.914 7.694) 7.801 4.984 ( 0.164 -0.164 6.123) 6.127 5.481 ( -0.374 0.374 0.094) 0.537 5.495 ( -1.238 1.238 -0.010) 1.751 5.543 ( 0.308 -0.308 -1.877) 1.927 5.550 ( -0.174 0.174 -1.193) 1.219 5.847 ( 0.582 -0.582 4.893) 4.962 6.044 ( 1.030 -1.030 -0.036) 1.457 6.149 ( -1.768 1.768 -5.524) 6.063 6.186 ( 0.044 -0.044 -2.460) 2.461 ======================= Grid point 18 (13/20) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.732 -0.732 3.752) 3.892 1.141 ( 1.705 -1.705 0.418) 2.447 1.197 ( -5.144 5.144 4.607) 8.611 1.244 ( 3.113 -3.113 9.462) 10.436 1.312 ( 6.635 -6.635 3.102) 9.883 1.524 ( 2.443 -2.443 -4.991) 6.070 1.635 ( -0.057 0.057 -2.294) 2.295 1.748 ( 1.297 -1.297 1.477) 2.355 1.797 ( 2.043 -2.043 -0.457) 2.926 1.804 ( 0.276 -0.276 1.302) 1.360 2.336 ( 1.428 -1.428 5.886) 6.223 2.505 ( -2.979 2.979 5.208) 6.698 2.863 ( 7.420 -7.420 -2.710) 10.837 2.934 ( 0.243 -0.243 -4.048) 4.063 3.014 ( -7.856 7.856 6.580) 12.912 3.252 ( 0.027 -0.027 -8.005) 8.005 3.392 ( -0.905 0.905 -1.579) 2.032 3.609 ( 2.050 -2.050 -0.647) 2.971 3.615 ( -3.988 3.988 -4.809) 7.411 3.712 ( -0.813 0.813 -0.058) 1.151 3.908 ( 1.112 -1.112 1.159) 1.953 3.977 ( -1.022 1.022 0.159) 1.454 4.055 ( -3.010 3.010 -2.349) 4.861 4.118 ( -0.847 0.847 0.518) 1.305 4.165 ( 2.355 -2.355 4.109) 5.289 4.219 ( 1.130 -1.130 3.150) 3.533 4.250 ( 0.285 -0.285 -0.651) 0.766 4.282 ( 0.342 -0.342 1.971) 2.030 4.295 ( -1.892 1.892 -1.640) 3.138 4.339 ( 0.976 -0.976 -2.814) 3.134 4.682 ( 1.444 -1.444 1.178) 2.358 4.686 ( 0.673 -0.673 1.419) 1.709 4.899 ( 2.873 -2.873 4.333) 5.940 5.008 ( 1.130 -1.130 0.378) 1.642 5.494 ( -0.468 0.468 -0.046) 0.663 5.523 ( -0.194 0.194 -0.651) 0.706 5.528 ( -0.853 0.853 0.757) 1.424 5.551 ( -0.445 0.445 -0.475) 0.789 5.865 ( 2.113 -2.113 3.054) 4.272 6.027 ( 1.338 -1.338 2.375) 3.036 6.143 ( -3.110 3.110 -5.127) 6.755 6.166 ( -1.006 1.006 -1.913) 2.384 ======================= Grid point 19 (14/20) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 5.549 -5.549 0.000) 7.847 1.107 ( 1.075 -1.075 0.000) 1.520 1.134 ( 8.844 -8.844 0.000) 12.507 1.190 ( 3.965 -3.965 0.000) 5.607 1.318 ( 1.959 -1.959 0.000) 2.770 1.487 ( -5.108 5.108 0.000) 7.224 1.634 ( -0.679 0.679 0.000) 0.960 1.718 ( 1.448 -1.448 0.000) 2.048 1.761 ( 0.746 -0.746 0.000) 1.055 1.793 ( 1.146 -1.146 0.000) 1.621 2.297 ( 16.369 -16.369 0.000) 23.149 2.360 ( 0.081 -0.081 0.000) 0.114 2.781 ( -0.661 0.661 0.000) 0.935 3.073 ( -8.387 8.387 0.000) 11.860 3.113 ( 3.766 -3.766 0.000) 5.326 3.322 ( -9.456 9.456 0.000) 13.372 3.418 ( -3.403 3.403 0.000) 4.812 3.561 ( 1.302 -1.302 0.000) 1.841 3.680 ( -2.654 2.654 0.000) 3.753 3.720 ( 0.128 -0.128 0.000) 0.182 3.856 ( 2.002 -2.002 0.000) 2.831 3.998 ( -0.448 0.448 0.000) 0.633 4.092 ( 2.287 -2.287 0.000) 3.234 4.125 ( 0.723 -0.723 0.000) 1.022 4.175 ( -3.032 3.032 0.000) 4.289 4.190 ( 2.361 -2.361 0.000) 3.339 4.199 ( 1.887 -1.887 0.000) 2.668 4.269 ( 1.881 -1.881 0.000) 2.660 4.332 ( -1.972 1.972 0.000) 2.790 4.359 ( -2.732 2.732 0.000) 3.864 4.635 ( 2.676 -2.676 0.000) 3.785 4.664 ( 1.929 -1.929 0.000) 2.728 4.843 ( 3.562 -3.562 0.000) 5.037 4.953 ( 3.013 -3.013 0.000) 4.261 5.502 ( -0.338 0.338 0.000) 0.478 5.534 ( -0.804 0.804 0.000) 1.137 5.540 ( -0.064 0.064 0.000) 0.090 5.553 ( 0.503 -0.503 0.000) 0.711 5.823 ( 2.467 -2.467 0.000) 3.489 6.027 ( -0.081 0.081 0.000) 0.115 6.179 ( -1.319 1.319 0.000) 1.865 6.196 ( -3.034 3.034 0.000) 4.291 ======================= Grid point 24 (15/20) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 0.000 4.805) 4.805 0.957 ( -0.000 0.000 4.805) 4.805 1.196 ( -0.000 0.000 0.269) 0.269 1.196 ( -0.000 0.000 0.269) 0.269 1.504 ( -0.000 0.000 8.049) 8.049 1.685 ( 0.000 -0.000 -6.466) 6.466 1.741 ( -0.000 0.000 7.556) 7.556 1.806 ( -0.000 0.000 2.568) 2.568 1.806 ( -0.000 0.000 2.568) 2.568 1.859 ( 0.000 -0.000 -0.004) 0.004 2.299 ( -0.000 0.000 18.124) 18.124 2.612 ( 0.000 -0.000 -7.846) 7.846 2.713 ( -0.000 0.000 4.319) 4.319 2.713 ( -0.000 0.000 4.319) 4.319 3.280 ( 0.000 -0.000 -7.124) 7.124 3.280 ( 0.000 -0.000 -7.124) 7.124 3.314 ( 0.000 -0.000 -4.197) 4.197 3.411 ( 0.000 -0.000 -10.326) 10.326 3.669 ( -0.000 0.000 0.604) 0.604 3.686 ( 0.000 -0.000 -0.739) 0.739 3.936 ( -0.000 0.000 0.015) 0.015 3.936 ( -0.000 0.000 0.015) 0.015 4.069 ( -0.000 0.000 0.417) 0.417 4.069 ( -0.000 0.000 0.417) 0.417 4.127 ( -0.000 0.000 5.291) 5.291 4.262 ( 0.000 -0.000 -5.367) 5.367 4.273 ( -0.000 0.000 3.114) 3.114 4.273 ( -0.000 0.000 3.114) 3.114 4.282 ( -0.000 0.000 4.241) 4.241 4.375 ( 0.000 -0.000 -3.179) 3.179 4.709 ( -0.000 0.000 1.761) 1.761 4.709 ( -0.000 0.000 1.761) 1.761 4.978 ( -0.000 0.000 6.885) 6.885 5.048 ( -0.000 0.000 2.268) 2.268 5.478 ( -0.000 0.000 0.182) 0.182 5.478 ( -0.000 0.000 0.182) 0.182 5.524 ( 0.000 -0.000 -1.446) 1.446 5.524 ( 0.000 -0.000 -1.446) 1.446 5.910 ( -0.000 0.000 4.498) 4.498 6.049 ( 0.000 -0.000 -6.603) 6.603 6.072 ( -0.000 0.000 2.832) 2.832 6.157 ( 0.000 -0.000 -3.002) 3.002 ======================= Grid point 25 (16/20) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.379 0.379 0.000) 0.536 1.071 ( -5.974 5.974 0.000) 8.448 1.180 ( 1.270 -1.270 0.000) 1.796 1.252 ( -3.657 3.657 0.000) 5.172 1.512 ( 6.325 -6.325 0.000) 8.946 1.606 ( -0.441 0.441 0.000) 0.624 1.675 ( 7.866 -7.866 0.000) 11.124 1.805 ( 1.485 -1.485 0.000) 2.100 1.821 ( 0.159 -0.159 0.000) 0.225 1.847 ( 1.560 -1.560 0.000) 2.206 2.419 ( 2.915 -2.915 0.000) 4.122 2.501 ( -1.125 1.125 0.000) 1.591 2.820 ( -3.801 3.801 0.000) 5.376 2.846 ( -7.558 7.558 0.000) 10.689 3.093 ( 8.802 -8.802 0.000) 12.448 3.220 ( 0.954 -0.954 0.000) 1.349 3.363 ( -1.606 1.606 0.000) 2.271 3.406 ( -6.565 6.565 0.000) 9.284 3.654 ( 1.667 -1.667 0.000) 2.358 3.689 ( -0.901 0.901 0.000) 1.274 3.951 ( -1.010 1.010 0.000) 1.429 3.962 ( -2.022 2.022 0.000) 2.860 4.009 ( 3.681 -3.681 0.000) 5.205 4.088 ( -1.275 1.275 0.000) 1.803 4.214 ( -1.419 1.419 0.000) 2.007 4.227 ( -1.385 1.385 0.000) 1.959 4.273 ( 1.381 -1.381 0.000) 1.953 4.279 ( 1.069 -1.069 0.000) 1.511 4.321 ( 0.774 -0.774 0.000) 1.094 4.327 ( 0.447 -0.447 0.000) 0.632 4.711 ( 0.616 -0.616 0.000) 0.872 4.715 ( 0.537 -0.537 0.000) 0.759 5.008 ( 2.559 -2.559 0.000) 3.620 5.032 ( 0.760 -0.760 0.000) 1.074 5.484 ( -0.298 0.298 0.000) 0.421 5.502 ( -1.579 1.579 0.000) 2.232 5.515 ( -0.030 0.030 0.000) 0.042 5.526 ( -0.692 0.692 0.000) 0.978 5.947 ( 1.921 -1.921 0.000) 2.717 6.011 ( -2.941 2.941 0.000) 4.159 6.095 ( 1.484 -1.484 0.000) 2.099 6.125 ( -0.808 0.808 0.000) 1.142 ======================= Grid point 68 (17/20) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 3.067 12.639) 13.006 0.876 ( -0.000 8.836 8.732) 12.423 1.134 ( -0.000 0.501 2.575) 2.623 1.144 ( -0.000 -1.175 5.289) 5.418 1.284 ( -0.000 -0.431 6.038) 6.053 1.594 ( 0.000 -1.272 -3.047) 3.302 1.693 ( -0.000 1.095 2.341) 2.585 1.698 ( 0.000 -5.998 -2.698) 6.577 1.755 ( -0.000 0.088 2.971) 2.972 1.776 ( -0.000 1.366 4.952) 5.137 1.902 ( -0.000 11.251 21.932) 24.650 2.424 ( 0.000 -5.688 0.377) 5.701 2.718 ( -0.000 5.954 2.668) 6.524 2.949 ( -0.000 9.499 2.537) 9.832 3.317 ( 0.000 -10.447 -9.963) 14.436 3.468 ( 0.000 -1.158 -8.865) 8.940 3.505 ( 0.000 -4.311 -8.481) 9.514 3.641 ( 0.000 -5.759 0.264) 5.765 3.680 ( 0.000 1.280 -1.463) 1.944 3.725 ( 0.000 -0.012 -3.698) 3.698 3.851 ( 0.000 -2.745 1.105) 2.959 3.984 ( -0.000 3.888 0.923) 3.997 4.025 ( -0.000 1.191 2.827) 3.068 4.095 ( -0.000 0.542 0.991) 1.129 4.120 ( -0.000 1.437 0.474) 1.513 4.177 ( -0.000 2.607 -0.857) 2.744 4.186 ( -0.000 2.068 3.121) 3.744 4.204 ( -0.000 2.529 2.438) 3.513 4.371 ( 0.000 -0.956 -3.472) 3.601 4.417 ( 0.000 -1.444 -1.865) 2.358 4.610 ( -0.000 -0.955 4.587) 4.686 4.634 ( -0.000 0.449 4.601) 4.623 4.784 ( -0.000 1.130 6.523) 6.620 4.895 ( -0.000 1.408 7.640) 7.768 5.500 ( -0.000 1.056 -0.141) 1.066 5.501 ( -0.000 1.730 -0.804) 1.908 5.548 ( 0.000 -1.144 -1.245) 1.691 5.570 ( 0.000 -0.442 -0.308) 0.539 5.787 ( -0.000 0.566 4.857) 4.890 6.054 ( 0.000 -1.465 -2.022) 2.497 6.186 ( -0.000 0.489 -0.463) 0.674 6.232 ( 0.000 -0.021 -5.110) 5.110 ======================= Grid point 69 (18/20) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 3.590 2.312 7.843) 8.930 1.065 ( -0.506 2.854 6.683) 7.284 1.174 ( 1.219 3.770 2.985) 4.961 1.194 ( 4.077 -0.277 7.137) 8.224 1.291 ( 6.049 -2.620 2.537) 7.063 1.548 ( -3.872 -2.883 -2.262) 5.331 1.612 ( -1.753 -1.641 -3.745) 4.449 1.726 ( -1.128 0.368 0.901) 1.490 1.789 ( 0.636 -0.444 2.299) 2.426 1.802 ( 1.059 -0.346 1.383) 1.776 2.295 ( 3.500 5.398 9.529) 11.498 2.411 ( -4.082 4.873 8.273) 10.433 2.819 ( -4.949 -1.811 -0.852) 5.339 3.010 ( 6.724 -6.274 -7.203) 11.681 3.064 ( 3.490 5.462 1.086) 6.572 3.325 ( -1.719 -4.312 -8.700) 9.861 3.396 ( -1.903 -0.797 -3.182) 3.792 3.606 ( 0.312 -2.234 2.131) 3.103 3.650 ( -0.511 0.112 -3.269) 3.311 3.713 ( -0.964 0.717 -1.263) 1.743 3.886 ( -3.415 0.476 -0.216) 3.455 4.022 ( 1.968 3.377 0.835) 3.997 4.055 ( -0.175 -2.672 1.545) 3.091 4.109 ( 0.131 0.924 -2.397) 2.572 4.144 ( 0.014 3.594 0.988) 3.728 4.183 ( 0.163 -1.128 1.729) 2.070 4.246 ( -0.378 -0.136 2.664) 2.694 4.260 ( 0.051 1.849 1.244) 2.229 4.317 ( -0.703 -0.605 -2.845) 2.992 4.367 ( 0.482 -1.798 -1.950) 2.696 4.652 ( 0.538 0.049 2.936) 2.985 4.680 ( 1.009 0.284 2.658) 2.857 4.852 ( 2.328 0.298 4.954) 5.481 4.983 ( -0.775 0.435 3.035) 3.163 5.501 ( 0.183 0.607 -0.521) 0.821 5.516 ( -0.847 -0.176 -0.469) 0.984 5.531 ( -0.073 0.519 -0.672) 0.852 5.564 ( 0.670 0.071 0.473) 0.823 5.837 ( 1.900 0.165 3.897) 4.339 6.018 ( 2.148 -0.627 0.851) 2.394 6.178 ( -0.865 -0.262 -1.684) 1.911 6.188 ( -3.895 0.075 -5.478) 6.722 ======================= Grid point 76 (19/20) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 5.321 4.497) 6.967 1.062 ( -0.000 7.034 4.933) 8.591 1.182 ( 0.000 -1.770 2.575) 3.125 1.252 ( 0.000 3.267 0.448) 3.297 1.440 ( -0.000 -4.142 6.545) 7.745 1.588 ( -0.000 -6.668 -4.408) 7.993 1.625 ( -0.000 -5.856 4.014) 7.099 1.723 ( 0.000 -3.078 -0.910) 3.209 1.827 ( -0.000 -0.076 1.973) 1.975 1.843 ( 0.000 -1.741 0.726) 1.886 2.369 ( -0.000 6.099 12.077) 13.530 2.461 ( 0.000 -3.775 1.569) 4.088 2.789 ( -0.000 2.683 4.399) 5.153 2.934 ( -0.000 7.283 -4.525) 8.574 3.132 ( 0.000 -5.816 -2.217) 6.225 3.235 ( 0.000 -1.592 -8.675) 8.820 3.354 ( 0.000 0.938 -0.156) 0.951 3.514 ( 0.000 3.587 -10.199) 10.812 3.661 ( -0.000 -1.815 0.728) 1.955 3.676 ( 0.000 0.631 -0.702) 0.944 3.919 ( 0.000 -1.625 3.530) 3.886 3.982 ( 0.000 2.687 -1.126) 2.913 4.054 ( 0.000 3.173 0.165) 3.178 4.068 ( -0.000 0.998 -1.415) 1.731 4.169 ( -0.000 -2.634 4.043) 4.825 4.249 ( -0.000 -2.412 1.249) 2.716 4.251 ( 0.000 1.622 2.450) 2.939 4.278 ( -0.000 0.706 -2.913) 2.998 4.285 ( -0.000 -0.214 2.997) 3.005 4.357 ( -0.000 -1.021 -2.880) 3.055 4.694 ( 0.000 -0.699 2.156) 2.267 4.709 ( 0.000 0.132 1.196) 1.203 4.948 ( -0.000 -1.767 5.828) 6.090 5.018 ( -0.000 -1.766 1.106) 2.084 5.485 ( -0.000 0.483 -0.054) 0.486 5.507 ( -0.000 0.509 -1.437) 1.524 5.517 ( -0.000 0.655 1.084) 1.267 5.552 ( 0.000 1.453 -1.213) 1.893 5.910 ( 0.000 0.075 5.366) 5.367 6.064 ( 0.000 -0.433 2.895) 2.927 6.069 ( -0.000 1.034 -7.084) 7.159 6.149 ( -0.000 -0.569 -3.019) 3.072 ======================= Grid point 77 (20/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 6.793 4.791 0.000) 8.313 1.146 ( 2.701 -2.183 0.000) 3.473 1.245 ( -2.867 5.217 0.000) 5.953 1.258 ( -1.666 -5.564 -0.000) 5.807 1.383 ( 5.895 -0.930 0.000) 5.968 1.511 ( 5.487 -2.946 0.000) 6.228 1.556 ( -2.446 -1.622 -0.000) 2.935 1.716 ( -3.961 -2.336 -0.000) 4.599 1.818 ( 2.284 0.036 0.000) 2.284 1.822 ( 1.283 -0.277 0.000) 1.313 2.414 ( 4.073 1.162 0.000) 4.236 2.506 ( -1.005 -2.113 -0.000) 2.340 2.843 ( 5.344 -4.773 0.000) 7.165 2.917 ( -3.924 4.033 0.000) 5.627 3.129 ( -2.613 7.926 0.000) 8.346 3.156 ( -0.261 -3.572 -0.000) 3.582 3.377 ( 1.342 -0.815 0.000) 1.570 3.533 ( -9.070 2.297 -0.000) 9.356 3.629 ( 3.052 0.123 0.000) 3.054 3.693 ( -2.092 -0.486 -0.000) 2.147 3.918 ( 2.860 -1.701 0.000) 3.327 4.004 ( -4.412 0.497 -0.000) 4.440 4.048 ( 4.173 4.882 0.000) 6.423 4.139 ( -1.072 2.248 0.000) 2.491 4.170 ( -0.677 -2.748 -0.000) 2.831 4.179 ( -0.847 -5.093 -0.000) 5.163 4.273 ( 1.593 0.660 0.000) 1.724 4.282 ( -0.318 0.527 0.000) 0.616 4.304 ( 1.093 -1.490 -0.000) 1.848 4.325 ( -0.724 1.635 0.000) 1.788 4.695 ( 1.760 -0.723 0.000) 1.902 4.707 ( 0.960 0.319 0.000) 1.012 4.942 ( 3.924 -1.797 0.000) 4.316 5.001 ( -0.144 -0.762 -0.000) 0.775 5.495 ( -0.392 0.516 0.000) 0.648 5.499 ( -1.040 -0.519 -0.000) 1.163 5.540 ( 0.449 -0.051 0.000) 0.452 5.558 ( -0.564 1.269 0.000) 1.389 5.918 ( 5.308 -0.615 0.000) 5.343 6.065 ( 2.804 -0.693 0.000) 2.888 6.069 ( -6.234 1.340 -0.000) 6.376 6.137 ( -2.633 0.335 -0.000) 2.654 =================== 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 3/14406 10.0 177.192 177.192 177.192 0.000 0.000 -0.000 3/14406 20.0 65.255 65.255 65.255 0.000 0.000 -0.000 3/14406 30.0 36.041 36.041 36.041 0.000 0.000 -0.000 3/14406 40.0 22.873 22.873 22.873 0.000 0.000 -0.000 3/14406 50.0 16.160 16.160 16.160 0.000 0.000 -0.000 3/14406 60.0 12.331 12.331 12.331 0.000 0.000 -0.000 3/14406 70.0 9.930 9.930 9.930 0.000 0.000 -0.000 3/14406 80.0 8.308 8.308 8.308 0.000 0.000 -0.000 3/14406 90.0 7.147 7.147 7.147 0.000 0.000 -0.000 3/14406 100.0 6.276 6.276 6.276 0.000 0.000 -0.000 3/14406 110.0 5.600 5.600 5.600 0.000 0.000 -0.000 3/14406 120.0 5.059 5.059 5.059 0.000 0.000 -0.000 3/14406 130.0 4.617 4.617 4.617 0.000 0.000 -0.000 3/14406 140.0 4.248 4.248 4.248 0.000 0.000 -0.000 3/14406 150.0 3.936 3.936 3.936 0.000 0.000 -0.000 3/14406 160.0 3.668 3.668 3.668 0.000 0.000 -0.000 3/14406 170.0 3.434 3.434 3.434 0.000 0.000 -0.000 3/14406 180.0 3.230 3.230 3.230 0.000 0.000 -0.000 3/14406 190.0 3.049 3.049 3.049 0.000 0.000 -0.000 3/14406 200.0 2.888 2.888 2.888 0.000 0.000 -0.000 3/14406 210.0 2.744 2.744 2.744 0.000 0.000 -0.000 3/14406 220.0 2.613 2.613 2.613 0.000 0.000 -0.000 3/14406 230.0 2.495 2.495 2.495 0.000 0.000 -0.000 3/14406 240.0 2.387 2.387 2.387 0.000 0.000 -0.000 3/14406 250.0 2.288 2.288 2.288 0.000 0.000 -0.000 3/14406 260.0 2.197 2.197 2.197 0.000 0.000 -0.000 3/14406 270.0 2.113 2.113 2.113 0.000 0.000 -0.000 3/14406 280.0 2.036 2.036 2.036 0.000 0.000 -0.000 3/14406 290.0 1.964 1.964 1.964 0.000 0.000 -0.000 3/14406 300.0 1.897 1.897 1.897 0.000 0.000 -0.000 3/14406 310.0 1.835 1.835 1.835 0.000 0.000 -0.000 3/14406 320.0 1.776 1.776 1.776 0.000 0.000 -0.000 3/14406 330.0 1.721 1.721 1.721 0.000 0.000 -0.000 3/14406 340.0 1.670 1.670 1.670 0.000 0.000 -0.000 3/14406 350.0 1.621 1.621 1.621 0.000 0.000 -0.000 3/14406 360.0 1.576 1.576 1.576 0.000 0.000 -0.000 3/14406 370.0 1.532 1.532 1.532 0.000 0.000 -0.000 3/14406 380.0 1.492 1.492 1.492 0.000 0.000 -0.000 3/14406 390.0 1.453 1.453 1.453 0.000 0.000 -0.000 3/14406 400.0 1.416 1.416 1.416 0.000 0.000 -0.000 3/14406 410.0 1.381 1.381 1.381 0.000 0.000 -0.000 3/14406 420.0 1.348 1.348 1.348 0.000 0.000 -0.000 3/14406 430.0 1.316 1.316 1.316 0.000 0.000 -0.000 3/14406 440.0 1.286 1.286 1.286 0.000 0.000 -0.000 3/14406 450.0 1.257 1.257 1.257 0.000 0.000 -0.000 3/14406 460.0 1.230 1.230 1.230 0.000 0.000 -0.000 3/14406 470.0 1.204 1.204 1.204 0.000 0.000 -0.000 3/14406 480.0 1.178 1.178 1.178 0.000 0.000 -0.000 3/14406 490.0 1.154 1.154 1.154 0.000 0.000 -0.000 3/14406 500.0 1.131 1.131 1.131 0.000 0.000 -0.000 3/14406 510.0 1.109 1.109 1.109 0.000 0.000 -0.000 3/14406 520.0 1.087 1.087 1.087 0.000 0.000 -0.000 3/14406 530.0 1.067 1.067 1.067 0.000 0.000 -0.000 3/14406 540.0 1.047 1.047 1.047 0.000 0.000 -0.000 3/14406 550.0 1.028 1.028 1.028 0.000 0.000 -0.000 3/14406 560.0 1.009 1.009 1.009 0.000 0.000 -0.000 3/14406 570.0 0.991 0.991 0.991 0.000 0.000 -0.000 3/14406 580.0 0.974 0.974 0.974 0.000 0.000 -0.000 3/14406 590.0 0.958 0.958 0.958 0.000 0.000 -0.000 3/14406 600.0 0.942 0.942 0.942 0.000 0.000 -0.000 3/14406 610.0 0.926 0.926 0.926 0.000 0.000 -0.000 3/14406 620.0 0.911 0.911 0.911 0.000 0.000 -0.000 3/14406 630.0 0.897 0.897 0.897 0.000 0.000 -0.000 3/14406 640.0 0.883 0.883 0.883 0.000 0.000 -0.000 3/14406 650.0 0.869 0.869 0.869 0.000 0.000 -0.000 3/14406 660.0 0.856 0.856 0.856 0.000 0.000 -0.000 3/14406 670.0 0.843 0.843 0.843 0.000 0.000 -0.000 3/14406 680.0 0.831 0.831 0.831 0.000 0.000 -0.000 3/14406 690.0 0.818 0.818 0.818 0.000 0.000 -0.000 3/14406 700.0 0.807 0.807 0.807 0.000 0.000 -0.000 3/14406 710.0 0.795 0.795 0.795 0.000 0.000 -0.000 3/14406 720.0 0.784 0.784 0.784 0.000 0.000 -0.000 3/14406 730.0 0.774 0.774 0.774 0.000 0.000 -0.000 3/14406 740.0 0.763 0.763 0.763 0.000 0.000 -0.000 3/14406 750.0 0.753 0.753 0.753 0.000 0.000 -0.000 3/14406 760.0 0.743 0.743 0.743 0.000 0.000 -0.000 3/14406 770.0 0.733 0.733 0.733 0.000 0.000 -0.000 3/14406 780.0 0.724 0.724 0.724 0.000 0.000 -0.000 3/14406 790.0 0.715 0.715 0.715 0.000 0.000 -0.000 3/14406 800.0 0.706 0.706 0.706 0.000 0.000 -0.000 3/14406 810.0 0.697 0.697 0.697 0.000 0.000 -0.000 3/14406 820.0 0.689 0.689 0.689 0.000 0.000 -0.000 3/14406 830.0 0.680 0.680 0.680 0.000 0.000 -0.000 3/14406 840.0 0.672 0.672 0.672 0.000 0.000 -0.000 3/14406 850.0 0.664 0.664 0.664 0.000 0.000 -0.000 3/14406 860.0 0.657 0.657 0.657 0.000 0.000 -0.000 3/14406 870.0 0.649 0.649 0.649 0.000 0.000 -0.000 3/14406 880.0 0.642 0.642 0.642 0.000 0.000 -0.000 3/14406 890.0 0.634 0.634 0.634 0.000 0.000 -0.000 3/14406 900.0 0.627 0.627 0.627 0.000 0.000 -0.000 3/14406 910.0 0.620 0.620 0.620 0.000 0.000 -0.000 3/14406 920.0 0.614 0.614 0.614 0.000 0.000 -0.000 3/14406 930.0 0.607 0.607 0.607 0.000 0.000 -0.000 3/14406 940.0 0.601 0.601 0.601 0.000 0.000 -0.000 3/14406 950.0 0.594 0.594 0.594 0.000 0.000 -0.000 3/14406 960.0 0.588 0.588 0.588 0.000 0.000 -0.000 3/14406 970.0 0.582 0.582 0.582 0.000 0.000 -0.000 3/14406 980.0 0.576 0.576 0.576 0.000 0.000 -0.000 3/14406 990.0 0.570 0.570 0.570 0.000 0.000 -0.000 3/14406 1000.0 0.565 0.565 0.565 0.000 0.000 -0.000 3/14406 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:06:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|