----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:43:48]------------------------- 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 5.715233324999999 5.715233324999999 b 5.715233324999999 0.000000000000000 5.715233324999999 c 5.715233324999999 5.715233324999999 0.000000000000000 Atomic positions (fractional): *1 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 2 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 *3 Se 0.88047678407435 0.88047678407435 0.88047678407436 78.960 4 Se 0.36952321592564 0.89143035222306 0.36952321592565 78.960 5 Se 0.36952321592565 0.36952321592564 0.36952321592565 78.960 6 Se 0.88047678407435 0.88047678407435 0.35856964777694 78.960 7 Se 0.88047678407435 0.35856964777694 0.88047678407436 78.960 8 Se 0.89143035222306 0.36952321592564 0.36952321592565 78.960 9 Se 0.36952321592565 0.36952321592564 0.89143035222306 78.960 10 Se 0.35856964777694 0.88047678407436 0.88047678407435 78.960 *11 Tm 0.12500000000000 0.62500000000000 0.12500000000000 168.934 12 Tm 0.12500000000000 0.12500000000000 0.62500000000000 168.934 13 Tm 0.62500000000000 0.12500000000000 0.12500000000000 168.934 14 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.430466649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.430466649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.430466649999998 Atomic positions (fractional): *1 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 2 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 2 7 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 2 *9 Se 0.38047678407435 0.38047678407435 0.88047678407435 78.960 > 3 10 Se 0.13047678407436 0.86952321592564 0.63047678407435 78.960 > 4 11 Se 0.36952321592565 0.86952321592565 0.86952321592564 78.960 > 5 12 Se 0.11952321592564 0.11952321592564 0.88047678407435 78.960 > 6 13 Se 0.11952321592565 0.38047678407435 0.61952321592564 78.960 > 7 14 Se 0.86952321592564 0.13047678407436 0.63047678407435 78.960 > 8 15 Se 0.63047678407435 0.13047678407436 0.86952321592564 78.960 > 9 16 Se 0.38047678407435 0.11952321592564 0.61952321592565 78.960 > 10 17 Se 0.38047678407435 0.88047678407436 0.38047678407435 78.960 > 3 18 Se 0.13047678407436 0.36952321592565 0.13047678407435 78.960 > 4 19 Se 0.36952321592565 0.36952321592565 0.36952321592565 78.960 > 5 20 Se 0.11952321592564 0.61952321592564 0.38047678407435 78.960 > 6 21 Se 0.11952321592565 0.88047678407436 0.11952321592564 78.960 > 7 22 Se 0.86952321592564 0.63047678407436 0.13047678407435 78.960 > 8 23 Se 0.63047678407435 0.63047678407436 0.36952321592565 78.960 > 9 24 Se 0.38047678407435 0.61952321592564 0.11952321592565 78.960 > 10 25 Se 0.88047678407436 0.38047678407435 0.38047678407435 78.960 > 3 26 Se 0.63047678407436 0.86952321592564 0.13047678407435 78.960 > 4 27 Se 0.86952321592564 0.86952321592565 0.36952321592565 78.960 > 5 28 Se 0.61952321592564 0.11952321592564 0.38047678407435 78.960 > 6 29 Se 0.61952321592565 0.38047678407435 0.11952321592564 78.960 > 7 30 Se 0.36952321592565 0.13047678407436 0.13047678407435 78.960 > 8 31 Se 0.13047678407435 0.13047678407436 0.36952321592565 78.960 > 9 32 Se 0.88047678407436 0.11952321592564 0.11952321592565 78.960 > 10 33 Se 0.88047678407436 0.88047678407436 0.88047678407435 78.960 > 3 34 Se 0.63047678407436 0.36952321592565 0.63047678407435 78.960 > 4 35 Se 0.86952321592564 0.36952321592565 0.86952321592564 78.960 > 5 36 Se 0.61952321592564 0.61952321592564 0.88047678407435 78.960 > 6 37 Se 0.61952321592565 0.88047678407436 0.61952321592564 78.960 > 7 38 Se 0.36952321592565 0.63047678407436 0.63047678407435 78.960 > 8 39 Se 0.13047678407435 0.63047678407436 0.86952321592564 78.960 > 9 40 Se 0.88047678407436 0.61952321592564 0.61952321592565 78.960 > 10 *41 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 11 42 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 12 43 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 13 44 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 14 45 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 11 46 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 12 47 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 13 48 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 14 49 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 11 50 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 12 51 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 13 52 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 14 53 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 11 54 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 12 55 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 13 56 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.430466649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.430466649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.430466649999998 Atomic positions (fractional): *1 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 2 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 2 7 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 2 *9 Se 0.38047678407435 0.38047678407435 0.88047678407435 78.960 > 3 10 Se 0.13047678407436 0.86952321592564 0.63047678407435 78.960 > 4 11 Se 0.36952321592565 0.86952321592565 0.86952321592564 78.960 > 5 12 Se 0.11952321592564 0.11952321592564 0.88047678407435 78.960 > 6 13 Se 0.11952321592565 0.38047678407435 0.61952321592564 78.960 > 7 14 Se 0.86952321592564 0.13047678407436 0.63047678407435 78.960 > 8 15 Se 0.63047678407435 0.13047678407436 0.86952321592564 78.960 > 9 16 Se 0.38047678407435 0.11952321592564 0.61952321592565 78.960 > 10 17 Se 0.38047678407435 0.88047678407436 0.38047678407435 78.960 > 3 18 Se 0.13047678407436 0.36952321592565 0.13047678407435 78.960 > 4 19 Se 0.36952321592565 0.36952321592565 0.36952321592565 78.960 > 5 20 Se 0.11952321592564 0.61952321592564 0.38047678407435 78.960 > 6 21 Se 0.11952321592565 0.88047678407436 0.11952321592564 78.960 > 7 22 Se 0.86952321592564 0.63047678407436 0.13047678407435 78.960 > 8 23 Se 0.63047678407435 0.63047678407436 0.36952321592565 78.960 > 9 24 Se 0.38047678407435 0.61952321592564 0.11952321592565 78.960 > 10 25 Se 0.88047678407436 0.38047678407435 0.38047678407435 78.960 > 3 26 Se 0.63047678407436 0.86952321592564 0.13047678407435 78.960 > 4 27 Se 0.86952321592564 0.86952321592565 0.36952321592565 78.960 > 5 28 Se 0.61952321592564 0.11952321592564 0.38047678407435 78.960 > 6 29 Se 0.61952321592565 0.38047678407435 0.11952321592564 78.960 > 7 30 Se 0.36952321592565 0.13047678407436 0.13047678407435 78.960 > 8 31 Se 0.13047678407435 0.13047678407436 0.36952321592565 78.960 > 9 32 Se 0.88047678407436 0.11952321592564 0.11952321592565 78.960 > 10 33 Se 0.88047678407436 0.88047678407436 0.88047678407435 78.960 > 3 34 Se 0.63047678407436 0.36952321592565 0.63047678407435 78.960 > 4 35 Se 0.86952321592564 0.36952321592565 0.86952321592564 78.960 > 5 36 Se 0.61952321592564 0.61952321592564 0.88047678407435 78.960 > 6 37 Se 0.61952321592565 0.88047678407436 0.61952321592564 78.960 > 7 38 Se 0.36952321592565 0.63047678407436 0.63047678407435 78.960 > 8 39 Se 0.13047678407435 0.63047678407436 0.86952321592564 78.960 > 9 40 Se 0.88047678407436 0.61952321592564 0.61952321592565 78.960 > 10 *41 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 11 42 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 12 43 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 13 44 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 14 45 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 11 46 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 12 47 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 13 48 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 14 49 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 11 50 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 12 51 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 13 52 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 14 53 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 11 54 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 12 55 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 13 56 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5086307 0.0000000 0.0000000 0.0000000 6.5086307 0.0000000 0.0000000 0.0000000 6.5086307 -------------------------- Born effective charges -------------------------- 1 Mg 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 2 Mg 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 3 Se -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 4 Se -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 5 Se -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 6 Se -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 7 Se -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 8 Se -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 9 Se -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 10 Se -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 11 Tm 3.6225897 -0.7174413 0.7174413 -0.7174413 3.6225897 -0.7174413 0.7174413 -0.7174413 3.6225897 12 Tm 3.6225897 0.7174413 -0.7174413 0.7174413 3.6225897 -0.7174413 -0.7174413 -0.7174413 3.6225897 13 Tm 3.6225897 -0.7174413 -0.7174413 -0.7174413 3.6225897 0.7174413 -0.7174413 0.7174413 3.6225897 14 Tm 3.6225897 0.7174413 0.7174413 0.7174413 3.6225897 0.7174413 0.7174413 0.7174413 3.6225897 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) 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 01:43:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:43:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.715233324999999 5.715233324999999 b 5.715233324999999 0.000000000000000 5.715233324999999 c 5.715233324999999 5.715233324999999 0.000000000000000 Atomic positions (fractional): 1 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 2 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 3 Se 0.88047678407435 0.88047678407435 0.88047678407436 78.960 4 Se 0.36952321592564 0.89143035222306 0.36952321592565 78.960 5 Se 0.36952321592565 0.36952321592564 0.36952321592565 78.960 6 Se 0.88047678407435 0.88047678407435 0.35856964777694 78.960 7 Se 0.88047678407435 0.35856964777694 0.88047678407436 78.960 8 Se 0.89143035222306 0.36952321592564 0.36952321592565 78.960 9 Se 0.36952321592565 0.36952321592564 0.89143035222306 78.960 10 Se 0.35856964777694 0.88047678407436 0.88047678407435 78.960 11 Tm 0.12500000000000 0.62500000000000 0.12500000000000 168.934 12 Tm 0.12500000000000 0.12500000000000 0.62500000000000 168.934 13 Tm 0.62500000000000 0.12500000000000 0.12500000000000 168.934 14 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.430466649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.430466649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.430466649999998 Atomic positions (fractional): 1 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 2 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 2 7 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 2 9 Se 0.38047678407435 0.38047678407435 0.88047678407435 78.960 > 9 10 Se 0.13047678407436 0.86952321592564 0.63047678407435 78.960 > 10 11 Se 0.36952321592565 0.86952321592565 0.86952321592564 78.960 > 11 12 Se 0.11952321592564 0.11952321592564 0.88047678407435 78.960 > 12 13 Se 0.11952321592565 0.38047678407435 0.61952321592564 78.960 > 13 14 Se 0.86952321592564 0.13047678407436 0.63047678407435 78.960 > 14 15 Se 0.63047678407435 0.13047678407436 0.86952321592564 78.960 > 15 16 Se 0.38047678407435 0.11952321592564 0.61952321592565 78.960 > 16 17 Se 0.38047678407435 0.88047678407436 0.38047678407435 78.960 > 9 18 Se 0.13047678407436 0.36952321592565 0.13047678407435 78.960 > 10 19 Se 0.36952321592565 0.36952321592565 0.36952321592565 78.960 > 11 20 Se 0.11952321592564 0.61952321592564 0.38047678407435 78.960 > 12 21 Se 0.11952321592565 0.88047678407436 0.11952321592564 78.960 > 13 22 Se 0.86952321592564 0.63047678407436 0.13047678407435 78.960 > 14 23 Se 0.63047678407435 0.63047678407436 0.36952321592565 78.960 > 15 24 Se 0.38047678407435 0.61952321592564 0.11952321592565 78.960 > 16 25 Se 0.88047678407436 0.38047678407435 0.38047678407435 78.960 > 9 26 Se 0.63047678407436 0.86952321592564 0.13047678407435 78.960 > 10 27 Se 0.86952321592564 0.86952321592565 0.36952321592565 78.960 > 11 28 Se 0.61952321592564 0.11952321592564 0.38047678407435 78.960 > 12 29 Se 0.61952321592565 0.38047678407435 0.11952321592564 78.960 > 13 30 Se 0.36952321592565 0.13047678407436 0.13047678407435 78.960 > 14 31 Se 0.13047678407435 0.13047678407436 0.36952321592565 78.960 > 15 32 Se 0.88047678407436 0.11952321592564 0.11952321592565 78.960 > 16 33 Se 0.88047678407436 0.88047678407436 0.88047678407435 78.960 > 9 34 Se 0.63047678407436 0.36952321592565 0.63047678407435 78.960 > 10 35 Se 0.86952321592564 0.36952321592565 0.86952321592564 78.960 > 11 36 Se 0.61952321592564 0.61952321592564 0.88047678407435 78.960 > 12 37 Se 0.61952321592565 0.88047678407436 0.61952321592564 78.960 > 13 38 Se 0.36952321592565 0.63047678407436 0.63047678407435 78.960 > 14 39 Se 0.13047678407435 0.63047678407436 0.86952321592564 78.960 > 15 40 Se 0.88047678407436 0.61952321592564 0.61952321592565 78.960 > 16 41 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 41 42 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 42 43 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 43 44 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 44 45 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 41 46 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 42 47 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 43 48 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 44 49 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 41 50 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 42 51 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 43 52 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 44 53 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 41 54 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 42 55 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 43 56 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5086307 0.0000000 0.0000000 0.0000000 6.5086307 0.0000000 0.0000000 0.0000000 6.5086307 -------------------------- Born effective charges -------------------------- 1 Mg 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 2 Mg 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 3 Se -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 4 Se -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 5 Se -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 6 Se -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 7 Se -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 8 Se -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 9 Se -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 10 Se -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 11 Tm 3.6225897 -0.7174413 0.7174413 -0.7174413 3.6225897 -0.7174413 0.7174413 -0.7174413 3.6225897 12 Tm 3.6225897 0.7174413 -0.7174413 0.7174413 3.6225897 -0.7174413 -0.7174413 -0.7174413 3.6225897 13 Tm 3.6225897 -0.7174413 -0.7174413 -0.7174413 3.6225897 0.7174413 -0.7174413 0.7174413 3.6225897 14 Tm 3.6225897 0.7174413 0.7174413 0.7174413 3.6225897 0.7174413 0.7174413 0.7174413 3.6225897 ---------------------------------------------------------------------------- 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[ 9, 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 (xzy) -0.00000001 (xzy) -0.00000001 (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 01:43:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:43:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.715233324999999 5.715233324999999 b 5.715233324999999 0.000000000000000 5.715233324999999 c 5.715233324999999 5.715233324999999 0.000000000000000 Atomic positions (fractional): 1 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 2 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 3 Se 0.88047678407435 0.88047678407435 0.88047678407436 78.960 4 Se 0.36952321592564 0.89143035222306 0.36952321592565 78.960 5 Se 0.36952321592565 0.36952321592564 0.36952321592565 78.960 6 Se 0.88047678407435 0.88047678407435 0.35856964777694 78.960 7 Se 0.88047678407435 0.35856964777694 0.88047678407436 78.960 8 Se 0.89143035222306 0.36952321592564 0.36952321592565 78.960 9 Se 0.36952321592565 0.36952321592564 0.89143035222306 78.960 10 Se 0.35856964777694 0.88047678407436 0.88047678407435 78.960 11 Tm 0.12500000000000 0.62500000000000 0.12500000000000 168.934 12 Tm 0.12500000000000 0.12500000000000 0.62500000000000 168.934 13 Tm 0.62500000000000 0.12500000000000 0.12500000000000 168.934 14 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.430466649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.430466649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.430466649999998 Atomic positions (fractional): 1 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 2 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 2 7 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 2 9 Se 0.38047678407435 0.38047678407435 0.88047678407435 78.960 > 9 10 Se 0.13047678407436 0.86952321592564 0.63047678407435 78.960 > 10 11 Se 0.36952321592565 0.86952321592565 0.86952321592564 78.960 > 11 12 Se 0.11952321592564 0.11952321592564 0.88047678407435 78.960 > 12 13 Se 0.11952321592565 0.38047678407435 0.61952321592564 78.960 > 13 14 Se 0.86952321592564 0.13047678407436 0.63047678407435 78.960 > 14 15 Se 0.63047678407435 0.13047678407436 0.86952321592564 78.960 > 15 16 Se 0.38047678407435 0.11952321592564 0.61952321592565 78.960 > 16 17 Se 0.38047678407435 0.88047678407436 0.38047678407435 78.960 > 9 18 Se 0.13047678407436 0.36952321592565 0.13047678407435 78.960 > 10 19 Se 0.36952321592565 0.36952321592565 0.36952321592565 78.960 > 11 20 Se 0.11952321592564 0.61952321592564 0.38047678407435 78.960 > 12 21 Se 0.11952321592565 0.88047678407436 0.11952321592564 78.960 > 13 22 Se 0.86952321592564 0.63047678407436 0.13047678407435 78.960 > 14 23 Se 0.63047678407435 0.63047678407436 0.36952321592565 78.960 > 15 24 Se 0.38047678407435 0.61952321592564 0.11952321592565 78.960 > 16 25 Se 0.88047678407436 0.38047678407435 0.38047678407435 78.960 > 9 26 Se 0.63047678407436 0.86952321592564 0.13047678407435 78.960 > 10 27 Se 0.86952321592564 0.86952321592565 0.36952321592565 78.960 > 11 28 Se 0.61952321592564 0.11952321592564 0.38047678407435 78.960 > 12 29 Se 0.61952321592565 0.38047678407435 0.11952321592564 78.960 > 13 30 Se 0.36952321592565 0.13047678407436 0.13047678407435 78.960 > 14 31 Se 0.13047678407435 0.13047678407436 0.36952321592565 78.960 > 15 32 Se 0.88047678407436 0.11952321592564 0.11952321592565 78.960 > 16 33 Se 0.88047678407436 0.88047678407436 0.88047678407435 78.960 > 9 34 Se 0.63047678407436 0.36952321592565 0.63047678407435 78.960 > 10 35 Se 0.86952321592564 0.36952321592565 0.86952321592564 78.960 > 11 36 Se 0.61952321592564 0.61952321592564 0.88047678407435 78.960 > 12 37 Se 0.61952321592565 0.88047678407436 0.61952321592564 78.960 > 13 38 Se 0.36952321592565 0.63047678407436 0.63047678407435 78.960 > 14 39 Se 0.13047678407435 0.63047678407436 0.86952321592564 78.960 > 15 40 Se 0.88047678407436 0.61952321592564 0.61952321592565 78.960 > 16 41 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 41 42 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 42 43 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 43 44 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 44 45 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 41 46 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 42 47 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 43 48 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 44 49 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 41 50 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 42 51 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 43 52 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 44 53 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 41 54 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 42 55 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 43 56 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5086307 0.0000000 0.0000000 0.0000000 6.5086307 0.0000000 0.0000000 0.0000000 6.5086307 -------------------------- Born effective charges -------------------------- 1 Mg 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 2 Mg 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 0.0000000 0.0000000 0.0000000 2.4757716 3 Se -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 4 Se -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 5 Se -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 -0.0719065 -0.0719065 -0.0719065 -2.4302377 6 Se -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 7 Se -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 0.0719065 -0.0719065 0.0719065 -2.4302377 8 Se -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 9 Se -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 10 Se -2.4302377 0.0719065 0.0719065 0.0719065 -2.4302377 -0.0719065 0.0719065 -0.0719065 -2.4302377 11 Tm 3.6225897 -0.7174413 0.7174413 -0.7174413 3.6225897 -0.7174413 0.7174413 -0.7174413 3.6225897 12 Tm 3.6225897 0.7174413 -0.7174413 0.7174413 3.6225897 -0.7174413 -0.7174413 -0.7174413 3.6225897 13 Tm 3.6225897 -0.7174413 -0.7174413 -0.7174413 3.6225897 0.7174413 -0.7174413 0.7174413 3.6225897 14 Tm 3.6225897 0.7174413 0.7174413 0.7174413 3.6225897 0.7174413 0.7174413 0.7174413 3.6225897 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (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 ... [ 8 8 8 ] 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: 0.58, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 29 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 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( -0.000 0.000 0.000) 0.000 1.990 ( -0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 -0.000) 0.000 2.083 ( 0.000 -0.000 -0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( -0.000 0.000 -0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( -0.000 0.000 0.000) 0.000 3.673 ( -0.000 0.000 0.000) 0.000 3.750 ( -0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 -0.000 0.000) 0.000 3.844 ( 0.000 -0.000 0.000) 0.000 3.851 ( -0.000 0.000 0.000) 0.000 3.851 ( 0.000 -0.000 -0.000) 0.000 3.851 ( -0.000 0.000 -0.000) 0.000 4.097 ( 0.000 -0.000 0.000) 0.000 4.097 ( 0.000 0.000 -0.000) 0.000 4.097 ( -0.000 0.000 0.000) 0.000 4.188 ( -0.000 -0.000 0.000) 0.000 4.581 ( 0.000 -0.000 -0.000) 0.000 4.581 ( -0.000 -0.000 0.000) 0.000 4.676 ( 0.000 -0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 -0.000 0.000) 0.000 5.387 ( -0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 -0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 7.508 ( 0.000 -0.000 0.000) 0.000 7.508 ( 0.000 0.000 -0.000) 0.000 7.508 ( 0.000 -0.000 0.000) 0.000 7.781 ( -0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -9.725 9.725 9.725) 16.845 0.330 ( -9.725 9.725 9.725) 16.845 0.724 ( -21.446 21.446 21.446) 37.145 1.165 ( -0.509 0.509 0.509) 0.881 1.195 ( -2.179 2.179 2.179) 3.773 1.195 ( -2.179 2.179 2.179) 3.773 1.959 ( 1.793 -1.793 -1.793) 3.105 1.959 ( 1.793 -1.793 -1.793) 3.105 2.088 ( -0.356 0.356 0.356) 0.617 2.088 ( -0.356 0.356 0.356) 0.617 2.130 ( -2.326 2.326 2.326) 4.028 3.654 ( 2.225 -2.225 -2.225) 3.854 3.654 ( 2.225 -2.225 -2.225) 3.854 3.665 ( 8.835 -8.835 -8.835) 15.302 3.691 ( -1.024 1.024 1.024) 1.773 3.720 ( -0.655 0.655 0.655) 1.134 3.720 ( -0.655 0.655 0.655) 1.134 3.869 ( -1.879 1.879 1.879) 3.254 3.869 ( -1.879 1.879 1.879) 3.254 3.931 ( -2.742 2.742 2.742) 4.749 3.931 ( -2.742 2.742 2.742) 4.749 4.099 ( -0.150 0.150 0.150) 0.259 4.145 ( -3.051 3.051 3.051) 5.284 4.145 ( -3.051 3.051 3.051) 5.284 4.302 ( -4.416 4.416 4.416) 7.648 4.570 ( 0.609 -0.609 -0.609) 1.056 4.570 ( 0.609 -0.609 -0.609) 1.056 4.662 ( 0.834 -0.834 -0.834) 1.445 4.662 ( 0.834 -0.834 -0.834) 1.445 4.662 ( 0.227 -0.227 -0.227) 0.393 4.837 ( -1.141 1.141 1.141) 1.976 5.355 ( 1.949 -1.949 -1.949) 3.376 5.355 ( 1.949 -1.949 -1.949) 3.376 5.446 ( 4.610 -4.610 -4.610) 7.985 6.040 ( 1.817 -1.817 -1.817) 3.147 6.141 ( -3.403 3.403 3.403) 5.895 7.505 ( 0.121 -0.121 -0.121) 0.209 7.505 ( 0.121 -0.121 -0.121) 0.209 7.764 ( 0.990 -0.990 -0.990) 1.714 7.764 ( 0.990 -0.990 -0.990) 1.714 7.785 ( -0.225 0.225 0.225) 0.389 8.500 ( 1.008 -1.008 -1.008) 1.746 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -8.273 8.273 8.273) 14.329 0.628 ( -8.273 8.273 8.273) 14.329 1.187 ( -0.709 0.709 0.709) 1.228 1.280 ( -2.634 2.634 2.634) 4.562 1.280 ( -2.634 2.634 2.634) 4.562 1.389 ( -18.857 18.857 18.857) 32.662 1.881 ( 2.773 -2.773 -2.773) 4.803 1.881 ( 2.773 -2.773 -2.773) 4.803 2.107 ( -0.761 0.761 0.761) 1.317 2.107 ( -0.761 0.761 0.761) 1.317 2.235 ( -3.857 3.857 3.857) 6.680 3.327 ( 11.382 -11.382 -11.382) 19.714 3.579 ( 1.857 -1.857 -1.857) 3.216 3.579 ( 1.857 -1.857 -1.857) 3.216 3.734 ( -1.458 1.458 1.458) 2.526 3.760 ( -1.300 1.300 1.300) 2.252 3.760 ( -1.300 1.300 1.300) 2.252 3.955 ( -3.140 3.140 3.140) 5.439 3.955 ( -3.140 3.140 3.140) 5.439 3.997 ( -1.289 1.289 1.289) 2.233 3.997 ( -1.289 1.289 1.289) 2.233 4.105 ( -0.186 0.186 0.186) 0.322 4.291 ( -5.449 5.449 5.449) 9.439 4.291 ( -5.449 5.449 5.449) 9.439 4.375 ( 0.253 -0.253 -0.253) 0.437 4.545 ( 0.811 -0.811 -0.811) 1.405 4.545 ( 0.811 -0.811 -0.811) 1.405 4.626 ( 1.216 -1.216 -1.216) 2.106 4.626 ( 1.216 -1.216 -1.216) 2.106 4.704 ( -2.645 2.645 2.645) 4.582 4.894 ( -2.574 2.574 2.574) 4.457 5.261 ( 3.704 -3.704 -3.704) 6.416 5.261 ( 3.704 -3.704 -3.704) 6.416 5.282 ( 4.832 -4.832 -4.832) 8.369 5.953 ( 3.359 -3.359 -3.359) 5.818 6.252 ( -3.015 3.015 3.015) 5.223 7.502 ( 0.010 -0.010 -0.010) 0.018 7.502 ( 0.010 -0.010 -0.010) 0.018 7.721 ( 1.553 -1.553 -1.553) 2.690 7.721 ( 1.553 -1.553 -1.553) 2.690 7.795 ( -0.384 0.384 0.384) 0.665 8.458 ( 1.412 -1.412 -1.412) 2.445 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -5.542 5.542 5.542) 9.600 0.860 ( -5.542 5.542 5.542) 9.600 1.207 ( -0.494 0.494 0.494) 0.856 1.344 ( -1.040 1.040 1.040) 1.801 1.344 ( -1.040 1.040 1.040) 1.801 1.796 ( 2.085 -2.085 -2.085) 3.611 1.796 ( 2.085 -2.085 -2.085) 3.611 1.950 ( -15.239 15.239 15.239) 26.395 2.133 ( -0.695 0.695 0.695) 1.203 2.133 ( -0.695 0.695 0.695) 1.203 2.358 ( -3.041 3.041 3.041) 5.267 2.939 ( 11.871 -11.871 -11.871) 20.562 3.538 ( 0.705 -0.705 -0.705) 1.221 3.538 ( 0.705 -0.705 -0.705) 1.221 3.777 ( -1.045 1.045 1.045) 1.810 3.795 ( -0.744 0.744 0.744) 1.289 3.795 ( -0.744 0.744 0.744) 1.289 4.023 ( -0.461 0.461 0.461) 0.799 4.023 ( -0.461 0.461 0.461) 0.799 4.054 ( -2.487 2.487 2.487) 4.308 4.054 ( -2.487 2.487 2.487) 4.308 4.110 ( -0.107 0.107 0.107) 0.185 4.332 ( 1.605 -1.605 -1.605) 2.780 4.441 ( -2.149 2.149 2.149) 3.722 4.441 ( -2.149 2.149 2.149) 3.722 4.535 ( -0.349 0.349 0.349) 0.605 4.535 ( -0.349 0.349 0.349) 0.605 4.610 ( -1.369 1.369 1.369) 2.371 4.610 ( -1.369 1.369 1.369) 2.371 4.788 ( -2.178 2.178 2.178) 3.772 4.970 ( -0.381 0.381 0.381) 0.660 5.122 ( 4.455 -4.455 -4.455) 7.716 5.122 ( 4.455 -4.455 -4.455) 7.716 5.182 ( 0.076 -0.076 -0.076) 0.132 5.832 ( 3.634 -3.634 -3.634) 6.295 6.327 ( -1.523 1.523 1.523) 2.638 7.506 ( -0.207 0.207 0.207) 0.359 7.506 ( -0.207 0.207 0.207) 0.359 7.671 ( 1.309 -1.309 -1.309) 2.267 7.671 ( 1.309 -1.309 -1.309) 2.267 7.808 ( -0.331 0.331 0.331) 0.573 8.416 ( 0.996 -0.996 -0.996) 1.725 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.000 0.000 0.000) 0.000 0.959 ( -0.000 0.000 0.000) 0.000 1.216 ( -0.000 0.000 0.000) 0.000 1.355 ( -0.000 0.000 0.000) 0.000 1.355 ( -0.000 0.000 0.000) 0.000 1.760 ( -0.000 0.000 0.000) 0.000 1.760 ( -0.000 0.000 0.000) 0.000 2.145 ( -0.000 0.000 0.000) 0.000 2.145 ( -0.000 0.000 0.000) 0.000 2.342 ( 0.000 -0.000 -0.000) 0.000 2.356 ( -0.000 0.000 0.000) 0.000 2.656 ( -0.000 0.000 0.000) 0.000 3.527 ( -0.000 0.000 0.000) 0.000 3.527 ( -0.000 0.000 0.000) 0.000 3.795 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 0.000 0.000) 0.000 4.030 ( -0.000 0.000 0.000) 0.000 4.030 ( -0.000 0.000 0.000) 0.000 4.099 ( -0.000 0.000 0.000) 0.000 4.099 ( -0.000 0.000 0.000) 0.000 4.112 ( -0.000 0.000 0.000) 0.000 4.302 ( -0.000 0.000 0.000) 0.000 4.457 ( -0.000 0.000 0.000) 0.000 4.457 ( -0.000 0.000 0.000) 0.000 4.535 ( 0.000 -0.000 -0.000) 0.000 4.535 ( 0.000 -0.000 -0.000) 0.000 4.680 ( -0.000 0.000 0.000) 0.000 4.680 ( -0.000 0.000 0.000) 0.000 4.836 ( -0.000 0.000 0.000) 0.000 4.940 ( -0.000 0.000 0.000) 0.000 5.025 ( -0.000 0.000 0.000) 0.000 5.025 ( -0.000 0.000 0.000) 0.000 5.217 ( -0.000 0.000 0.000) 0.000 5.759 ( -0.000 0.000 0.000) 0.000 6.352 ( -0.000 0.000 0.000) 0.000 7.511 ( -0.000 0.000 0.000) 0.000 7.511 ( -0.000 0.000 0.000) 0.000 7.647 ( -0.000 0.000 0.000) 0.000 7.647 ( -0.000 0.000 0.000) 0.000 7.814 ( -0.000 0.000 0.000) 0.000 8.399 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 -0.000 17.823) 17.823 0.408 ( 0.000 -0.000 17.823) 17.823 0.800 ( 0.000 -0.000 34.952) 34.952 1.189 ( 0.000 -0.000 2.951) 2.951 1.189 ( 0.000 -0.000 2.951) 2.951 1.210 ( 0.000 -0.000 4.669) 4.669 1.938 ( -0.000 0.000 -3.745) 3.745 1.970 ( -0.000 0.000 -1.805) 1.805 2.085 ( 0.000 -0.000 0.244) 0.244 2.085 ( 0.000 -0.000 0.244) 0.244 2.157 ( 0.000 -0.000 6.057) 6.057 3.674 ( 0.000 -0.000 0.116) 0.116 3.699 ( 0.000 -0.000 2.119) 2.119 3.699 ( 0.000 -0.000 2.119) 2.119 3.700 ( -0.000 0.000 -9.929) 9.929 3.743 ( -0.000 0.000 -0.531) 0.531 3.776 ( 0.000 -0.000 2.384) 2.384 3.794 ( -0.000 0.000 -1.793) 1.793 3.794 ( -0.000 0.000 -1.793) 1.793 3.919 ( 0.000 -0.000 3.155) 3.155 3.919 ( 0.000 -0.000 3.155) 3.155 4.129 ( 0.000 -0.000 2.826) 2.826 4.145 ( 0.000 -0.000 4.611) 4.611 4.145 ( 0.000 -0.000 4.611) 4.611 4.348 ( 0.000 -0.000 9.710) 9.710 4.565 ( -0.000 0.000 -1.092) 1.092 4.573 ( -0.000 0.000 -0.727) 0.727 4.640 ( -0.000 0.000 -3.122) 3.122 4.640 ( -0.000 0.000 -3.122) 3.122 4.686 ( 0.000 -0.000 1.515) 1.515 4.835 ( 0.000 -0.000 1.259) 1.259 5.331 ( -0.000 0.000 -15.244) 15.244 5.380 ( -0.000 0.000 -0.850) 0.850 5.380 ( -0.000 0.000 -0.850) 0.850 6.031 ( -0.000 0.000 -3.380) 3.380 6.140 ( 0.000 -0.000 3.593) 3.593 7.504 ( -0.000 0.000 -0.303) 0.303 7.504 ( -0.000 0.000 -0.303) 0.303 7.745 ( -0.000 0.000 -3.129) 3.129 7.745 ( -0.000 0.000 -3.129) 3.129 7.818 ( 0.000 -0.000 3.332) 3.332 8.505 ( -0.000 0.000 -1.165) 1.165 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -3.724 3.724 14.426) 15.357 0.640 ( -3.458 3.458 16.237) 16.958 1.203 ( -3.475 3.475 8.165) 9.530 1.214 ( 0.817 -0.817 3.756) 3.930 1.295 ( -1.648 1.648 5.799) 6.250 1.341 ( -9.465 9.465 22.288) 25.998 1.883 ( 1.512 -1.512 -3.181) 3.833 1.916 ( 2.415 -2.415 -2.849) 4.448 2.097 ( -0.651 0.651 0.524) 1.059 2.105 ( -1.150 1.150 1.093) 1.959 2.240 ( -0.495 0.495 7.659) 7.691 3.434 ( 9.842 -9.842 -10.787) 17.610 3.640 ( 5.454 -5.454 2.486) 8.103 3.656 ( 2.894 -2.894 0.293) 4.103 3.698 ( -0.680 0.680 0.117) 0.969 3.752 ( -1.141 1.141 1.260) 2.047 3.800 ( -1.128 1.128 3.971) 4.279 3.845 ( -4.281 4.281 -0.109) 6.055 3.899 ( -4.655 4.655 -0.813) 6.633 3.969 ( -1.497 1.497 1.629) 2.671 4.009 ( -3.258 3.258 3.224) 5.623 4.141 ( 1.260 -1.260 3.684) 4.092 4.233 ( -2.954 2.954 6.010) 7.319 4.260 ( -3.693 3.693 6.838) 8.605 4.412 ( 1.382 -1.382 1.838) 2.684 4.540 ( 0.494 -0.494 -2.223) 2.331 4.554 ( 0.754 -0.754 -1.252) 1.645 4.599 ( 0.119 -0.119 -3.802) 3.805 4.609 ( -0.384 0.384 -3.761) 3.800 4.738 ( -0.614 0.614 7.827) 7.875 4.854 ( -1.768 1.768 -1.389) 2.860 5.165 ( -0.033 0.033 -11.780) 11.780 5.335 ( 2.796 -2.796 -1.869) 4.373 5.337 ( 2.817 -2.817 -2.852) 4.900 5.969 ( 1.730 -1.730 -4.324) 4.968 6.201 ( -2.845 2.845 0.672) 4.080 7.501 ( -0.091 0.091 -0.341) 0.364 7.509 ( -0.475 0.475 0.345) 0.756 7.701 ( 0.394 -0.394 -3.782) 3.823 7.708 ( -0.237 0.237 -3.767) 3.782 7.842 ( 1.672 -1.672 4.347) 4.949 8.468 ( 1.471 -1.471 -2.064) 2.931 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -3.528 3.528 9.876) 11.065 0.884 ( -2.712 2.712 14.742) 15.232 1.235 ( 0.987 -0.987 3.660) 3.917 1.297 ( -2.679 2.679 1.252) 3.990 1.379 ( -0.147 0.147 4.634) 4.639 1.799 ( 0.591 -0.591 0.370) 0.914 1.820 ( 2.715 -2.715 -3.235) 5.021 1.853 ( -10.600 10.600 16.499) 22.292 2.121 ( -0.884 0.884 0.549) 1.365 2.150 ( -0.484 0.484 3.385) 3.454 2.334 ( -1.424 1.424 5.136) 5.516 3.074 ( 11.731 -11.731 -10.919) 19.861 3.580 ( 3.148 -3.148 4.024) 6.001 3.595 ( 2.739 -2.739 0.374) 3.892 3.726 ( -1.782 1.782 -0.448) 2.560 3.800 ( -1.260 1.260 2.075) 2.734 3.847 ( 1.018 -1.018 4.054) 4.302 3.941 ( -4.138 4.138 -0.542) 5.877 3.980 ( -3.371 3.371 -0.979) 4.867 4.013 ( -1.529 1.529 0.535) 2.228 4.090 ( -0.701 0.701 3.759) 3.887 4.159 ( 1.182 -1.182 4.586) 4.881 4.357 ( 2.243 -2.243 -1.623) 3.563 4.383 ( -4.003 4.003 2.807) 6.318 4.430 ( -3.827 3.827 6.670) 8.590 4.521 ( 0.216 -0.216 -1.307) 1.342 4.525 ( -1.057 1.057 -1.302) 1.983 4.561 ( -0.479 0.479 -3.187) 3.258 4.565 ( -1.445 1.445 -4.469) 4.914 4.780 ( -0.300 0.300 -3.255) 3.282 4.924 ( -2.798 2.798 2.368) 4.612 5.097 ( -0.038 0.038 -1.916) 1.916 5.219 ( 5.045 -5.045 -3.269) 7.848 5.226 ( 3.526 -3.526 -1.093) 5.104 5.867 ( 3.105 -3.105 -4.073) 5.990 6.262 ( -3.429 3.429 -2.515) 5.463 7.502 ( -0.316 0.316 -0.458) 0.641 7.531 ( -0.127 0.127 2.213) 2.221 7.654 ( 0.243 -0.243 -2.943) 2.963 7.677 ( -0.299 0.299 -2.947) 2.977 7.841 ( 2.467 -2.467 3.806) 5.163 8.410 ( 0.964 -0.964 -3.072) 3.361 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.278 0.278 4.156) 4.175 1.047 ( 1.826 -1.826 11.336) 11.626 1.247 ( 1.369 -1.369 3.031) 3.597 1.358 ( -1.493 1.493 1.896) 2.837 1.387 ( 2.117 -2.117 1.352) 3.286 1.734 ( 0.443 -0.443 -3.729) 3.781 1.758 ( 0.358 -0.358 -1.188) 1.291 2.140 ( -0.446 0.446 -0.037) 0.632 2.166 ( -0.700 0.700 2.480) 2.670 2.282 ( -6.831 6.831 11.057) 14.683 2.397 ( 0.072 -0.072 2.422) 2.424 2.719 ( 9.002 -9.002 -7.094) 14.574 3.546 ( 1.730 -1.730 -0.364) 2.474 3.583 ( 1.866 -1.866 5.873) 6.439 3.757 ( -1.332 1.332 -0.470) 1.942 3.842 ( -0.159 0.159 2.436) 2.446 3.846 ( 1.992 -1.992 2.167) 3.554 3.999 ( -2.010 2.010 -1.133) 3.060 4.013 ( -0.852 0.852 -1.307) 1.778 4.047 ( -1.520 1.520 -0.656) 2.248 4.118 ( 0.865 -0.865 0.926) 1.534 4.187 ( 1.407 -1.407 5.072) 5.448 4.306 ( 0.569 -0.569 -0.845) 1.167 4.433 ( -1.453 1.453 -0.948) 2.262 4.458 ( 0.800 -0.800 -1.411) 1.809 4.483 ( -1.212 1.212 -6.296) 6.525 4.532 ( -0.301 0.301 -0.262) 0.500 4.642 ( -4.637 4.637 4.000) 7.681 4.657 ( -1.443 1.443 -0.860) 2.215 4.759 ( -4.384 4.384 -3.585) 7.162 4.928 ( 1.139 -1.139 -2.694) 3.139 5.059 ( 4.827 -4.827 -4.435) 8.141 5.078 ( 1.522 -1.522 4.264) 4.776 5.232 ( -0.277 0.277 2.970) 2.996 5.774 ( 1.731 -1.731 -0.951) 2.626 6.292 ( -2.837 2.837 -4.399) 5.954 7.501 ( -0.322 0.322 -1.136) 1.224 7.560 ( 0.746 -0.746 4.048) 4.183 7.637 ( -0.583 0.583 -0.555) 0.994 7.655 ( 0.319 -0.319 -1.008) 1.105 7.823 ( 1.722 -1.722 1.564) 2.894 8.370 ( -0.689 0.689 -3.150) 3.297 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 5.485 -5.485 -1.562) 7.912 1.027 ( 8.040 -8.040 5.476) 12.620 1.241 ( 1.679 -1.679 2.179) 3.223 1.346 ( 1.594 -1.594 -1.102) 2.509 1.390 ( 1.377 -1.377 1.862) 2.694 1.730 ( -3.642 3.642 -2.489) 5.720 1.773 ( -1.565 1.565 0.997) 2.427 2.138 ( 0.296 -0.296 -0.572) 0.709 2.170 ( 1.957 -1.957 2.361) 3.638 2.175 ( 15.157 -15.157 -6.407) 22.373 2.364 ( 1.004 -1.004 -3.561) 3.833 2.814 ( -10.529 10.529 9.866) 17.862 3.514 ( 0.348 -0.348 -0.945) 1.066 3.616 ( 1.721 -1.721 7.179) 7.581 3.765 ( 0.017 -0.017 -0.859) 0.859 3.818 ( 2.048 -2.048 1.199) 3.135 3.856 ( 1.301 -1.301 2.310) 2.954 3.995 ( 0.413 -0.413 -3.035) 3.091 4.010 ( -0.439 0.439 -1.592) 1.709 4.061 ( -0.496 0.496 -0.649) 0.956 4.069 ( 2.383 -2.383 -2.717) 4.328 4.191 ( 2.897 -2.897 3.991) 5.720 4.317 ( -1.277 1.277 1.225) 2.182 4.431 ( 0.088 -0.088 -1.942) 1.946 4.457 ( -1.270 1.270 -0.993) 2.053 4.484 ( -3.421 3.421 -3.203) 5.802 4.540 ( 3.012 -3.012 -9.082) 10.031 4.550 ( -0.689 0.689 0.983) 1.383 4.684 ( 4.130 -4.130 0.372) 5.852 4.814 ( -0.016 0.016 0.349) 0.350 4.940 ( -1.873 1.873 -0.300) 2.666 5.004 ( -4.369 4.369 -1.613) 6.386 5.139 ( -1.868 1.868 5.607) 6.198 5.211 ( 2.261 -2.261 -0.310) 3.212 5.801 ( -2.430 2.430 3.307) 4.770 6.290 ( -1.507 1.507 -4.669) 5.132 7.494 ( -0.314 0.314 -1.100) 1.186 7.574 ( 2.542 -2.542 4.513) 5.770 7.648 ( -0.411 0.411 0.069) 0.586 7.664 ( -1.388 1.388 1.114) 2.258 7.805 ( 0.320 -0.320 -0.443) 0.633 8.375 ( -2.231 2.231 -1.880) 3.673 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 8.923 -8.923 -3.215) 13.022 0.846 ( 11.579 -11.579 1.933) 16.488 1.224 ( 1.861 -1.861 1.773) 3.173 1.285 ( 2.031 -2.031 -2.758) 3.982 1.325 ( 3.823 -3.823 -2.653) 6.023 1.707 ( 19.435 -19.435 -4.585) 27.866 1.830 ( -3.972 3.972 0.271) 5.623 1.835 ( -2.709 2.709 1.125) 3.993 2.119 ( 0.764 -0.764 -0.443) 1.167 2.141 ( 2.364 -2.364 1.169) 3.541 2.277 ( 2.926 -2.926 -3.164) 5.209 3.168 ( -12.415 12.415 6.788) 18.824 3.518 ( -1.624 1.624 -0.611) 2.377 3.665 ( 1.340 -1.340 7.797) 8.024 3.741 ( 1.110 -1.110 -1.000) 1.862 3.787 ( 1.821 -1.821 0.720) 2.675 3.833 ( 2.702 -2.702 1.402) 4.071 3.918 ( 2.085 -2.085 -5.187) 5.967 3.984 ( 1.025 -1.025 -1.763) 2.282 3.985 ( 1.665 -1.665 -3.841) 4.505 4.054 ( 1.061 -1.061 0.219) 1.516 4.158 ( 3.018 -3.018 2.574) 4.984 4.337 ( 4.747 -4.747 -4.637) 8.160 4.364 ( 4.840 -4.840 -2.979) 7.465 4.377 ( -1.543 1.543 1.266) 2.522 4.522 ( -2.531 2.531 -0.262) 3.589 4.537 ( -3.674 3.674 -1.986) 5.563 4.547 ( 1.080 -1.080 0.321) 1.560 4.627 ( -0.521 0.521 0.611) 0.957 4.795 ( 4.257 -4.257 2.653) 6.579 4.898 ( 1.356 -1.356 -4.695) 5.072 5.135 ( -6.702 6.702 0.063) 9.478 5.193 ( -2.711 2.711 0.905) 3.940 5.280 ( -3.488 3.488 3.973) 6.334 5.907 ( -3.591 3.591 2.503) 5.661 6.256 ( 0.641 -0.641 -3.263) 3.387 7.494 ( -0.392 0.392 -0.394) 0.681 7.551 ( 2.771 -2.771 2.547) 4.674 7.673 ( -1.740 1.740 -0.168) 2.466 7.712 ( -1.610 1.610 1.112) 2.534 7.800 ( -0.119 0.119 -0.266) 0.314 8.420 ( -2.686 2.686 -0.291) 3.810 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 10.702 -10.702 0.000) 15.135 0.583 ( 12.982 -12.982 0.000) 18.359 1.108 ( 18.709 -18.709 0.000) 26.459 1.199 ( 1.725 -1.725 0.000) 2.439 1.213 ( 2.185 -2.185 0.000) 3.090 1.296 ( 9.381 -9.381 0.000) 13.267 1.906 ( -3.028 3.028 0.000) 4.283 1.923 ( -3.241 3.241 0.000) 4.583 2.099 ( 0.733 -0.733 0.000) 1.037 2.102 ( 1.408 -1.408 0.000) 1.991 2.186 ( 3.567 -3.567 0.000) 5.045 3.477 ( -11.885 11.885 0.000) 16.808 3.573 ( -3.554 3.554 0.000) 5.026 3.700 ( 1.181 -1.181 0.000) 1.670 3.706 ( 1.300 -1.300 0.000) 1.839 3.756 ( 0.440 -0.440 0.000) 0.623 3.773 ( 3.229 -3.229 0.000) 4.567 3.851 ( 1.157 -1.157 0.000) 1.636 3.910 ( 1.830 -1.830 0.000) 2.589 3.937 ( 2.349 -2.349 0.000) 3.322 4.010 ( 3.272 -3.272 0.000) 4.628 4.123 ( 1.518 -1.518 0.000) 2.147 4.207 ( 4.229 -4.229 0.000) 5.980 4.210 ( 5.719 -5.719 0.000) 8.087 4.390 ( 2.561 -2.561 0.000) 3.622 4.553 ( -0.901 0.901 0.000) 1.275 4.560 ( -1.020 1.020 0.000) 1.443 4.603 ( -3.143 3.143 0.000) 4.445 4.654 ( -1.016 1.016 0.000) 1.436 4.694 ( 3.606 -3.606 0.000) 5.100 4.856 ( 1.046 -1.046 0.000) 1.479 5.268 ( -5.200 5.200 0.000) 7.354 5.311 ( -6.815 6.815 0.000) 9.638 5.362 ( -1.752 1.752 0.000) 2.478 5.995 ( -3.084 3.084 0.000) 4.361 6.196 ( 2.979 -2.979 0.000) 4.213 7.500 ( -0.332 0.332 0.000) 0.470 7.519 ( 1.223 -1.223 0.000) 1.730 7.717 ( -2.287 2.287 0.000) 3.234 7.751 ( -1.300 1.300 0.000) 1.839 7.798 ( 0.338 -0.338 0.000) 0.478 8.473 ( -2.032 2.032 0.000) 2.874 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 -0.000 13.502) 13.502 0.757 ( 0.000 -0.000 13.502) 13.502 1.281 ( 0.000 -0.000 5.194) 5.194 1.281 ( 0.000 -0.000 5.194) 5.194 1.346 ( 0.000 -0.000 7.327) 7.327 1.488 ( 0.000 -0.000 26.928) 26.928 1.888 ( 0.000 -0.000 0.425) 0.425 1.911 ( -0.000 0.000 -3.608) 3.608 2.093 ( 0.000 -0.000 0.449) 0.449 2.093 ( 0.000 -0.000 0.449) 0.449 2.356 ( 0.000 -0.000 12.092) 12.092 3.464 ( -0.000 0.000 -11.371) 11.371 3.679 ( 0.000 -0.000 0.303) 0.303 3.721 ( -0.000 0.000 -1.060) 1.060 3.721 ( -0.000 0.000 -1.060) 1.060 3.730 ( -0.000 0.000 -0.679) 0.679 3.804 ( 0.000 -0.000 3.370) 3.370 3.804 ( 0.000 -0.000 3.370) 3.370 3.850 ( 0.000 -0.000 4.194) 4.194 3.973 ( 0.000 -0.000 1.694) 1.694 3.973 ( 0.000 -0.000 1.694) 1.694 4.211 ( 0.000 -0.000 4.487) 4.487 4.297 ( 0.000 -0.000 8.798) 8.798 4.297 ( 0.000 -0.000 8.798) 8.798 4.433 ( -0.000 0.000 -1.640) 1.640 4.511 ( -0.000 0.000 -5.355) 5.355 4.547 ( -0.000 0.000 -1.730) 1.730 4.553 ( -0.000 0.000 -4.293) 4.293 4.553 ( -0.000 0.000 -4.293) 4.293 4.764 ( -0.000 0.000 -12.144) 12.144 4.845 ( 0.000 -0.000 13.035) 13.035 5.073 ( -0.000 0.000 -2.329) 2.329 5.338 ( -0.000 0.000 -3.186) 3.186 5.338 ( -0.000 0.000 -3.186) 3.186 5.934 ( -0.000 0.000 -5.024) 5.024 6.162 ( -0.000 0.000 -2.008) 2.008 7.493 ( -0.000 0.000 -0.802) 0.802 7.493 ( -0.000 0.000 -0.802) 0.802 7.661 ( -0.000 0.000 -4.006) 4.006 7.661 ( -0.000 0.000 -4.006) 4.006 7.922 ( 0.000 -0.000 6.067) 6.067 8.462 ( -0.000 0.000 -2.936) 2.936 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -1.737 1.737 9.474) 9.787 0.953 ( -5.071 5.071 11.176) 13.279 1.320 ( 1.358 -1.358 5.906) 6.211 1.320 ( 1.593 -1.593 5.636) 6.069 1.436 ( -0.318 0.318 6.771) 6.786 1.831 ( -6.088 6.088 15.071) 17.357 1.837 ( 2.361 -2.361 -4.375) 5.503 1.862 ( 2.839 -2.839 3.607) 5.397 2.108 ( -0.755 0.755 0.367) 1.130 2.145 ( -3.330 3.330 3.287) 5.743 2.459 ( 3.325 -3.325 12.004) 12.892 3.200 ( 9.917 -9.917 -10.635) 17.601 3.649 ( 2.232 -2.232 -0.806) 3.258 3.707 ( -0.102 0.102 0.513) 0.532 3.730 ( 4.265 -4.265 4.572) 7.568 3.760 ( -2.929 2.929 -0.137) 4.145 3.834 ( -5.940 5.940 0.382) 8.409 3.879 ( -2.484 2.484 2.782) 4.481 3.923 ( 0.038 -0.038 2.594) 2.594 3.994 ( -0.655 0.655 0.588) 1.097 4.058 ( -4.719 4.719 1.539) 6.849 4.244 ( 1.313 -1.313 5.223) 5.543 4.360 ( 1.714 -1.714 -1.962) 3.119 4.392 ( 0.657 -0.657 -0.201) 0.950 4.433 ( -3.175 3.175 7.777) 8.980 4.469 ( -2.377 2.377 -0.877) 3.474 4.497 ( 1.057 -1.057 -5.422) 5.624 4.504 ( 0.625 -0.625 -2.926) 3.056 4.526 ( -0.062 0.062 -2.001) 2.003 4.640 ( -2.582 2.582 -12.454) 12.978 4.989 ( 0.619 -0.619 10.923) 10.958 5.099 ( -0.671 0.671 3.780) 3.897 5.264 ( 2.874 -2.874 -4.611) 6.147 5.270 ( 2.071 -2.071 -3.055) 4.232 5.870 ( 1.184 -1.184 -4.067) 4.398 6.150 ( -2.385 2.385 -5.165) 6.168 7.485 ( -0.270 0.270 -1.313) 1.367 7.508 ( -2.095 2.095 -0.837) 3.079 7.622 ( -0.131 0.131 -2.779) 2.785 7.629 ( -0.640 0.640 -2.763) 2.907 7.966 ( 2.523 -2.523 6.776) 7.658 8.402 ( 1.655 -1.655 -4.105) 4.725 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -0.994 0.994 4.762) 4.965 1.194 ( -5.058 5.058 11.256) 13.337 1.336 ( 2.309 -2.309 5.031) 5.998 1.349 ( 1.524 -1.524 4.692) 5.163 1.469 ( 2.990 -2.990 3.140) 5.267 1.743 ( 4.677 -4.677 -4.090) 7.777 1.749 ( 0.880 -0.880 -2.902) 3.158 2.110 ( -5.868 5.868 4.794) 9.585 2.127 ( -0.685 0.685 -0.035) 0.970 2.323 ( -4.848 4.848 10.988) 12.952 2.467 ( 4.567 -4.567 6.824) 9.396 2.861 ( 10.844 -10.844 -8.551) 17.559 3.587 ( 2.445 -2.445 -0.789) 3.546 3.715 ( 2.873 -2.873 7.039) 8.127 3.733 ( -1.182 1.182 0.723) 1.822 3.829 ( -2.737 2.737 0.631) 3.922 3.916 ( 1.918 -1.918 1.876) 3.299 3.952 ( -1.888 1.888 1.313) 2.976 3.958 ( -3.523 3.523 -0.170) 4.985 4.013 ( -1.082 1.082 -0.394) 1.580 4.138 ( -0.393 0.393 0.612) 0.826 4.274 ( 1.273 -1.273 5.272) 5.571 4.282 ( 0.013 -0.013 -4.812) 4.812 4.346 ( -1.859 1.859 -8.168) 8.581 4.415 ( 0.142 -0.142 -3.876) 3.881 4.455 ( 0.941 -0.941 -2.978) 3.262 4.502 ( -1.259 1.259 -2.005) 2.682 4.596 ( -2.436 2.436 -3.327) 4.789 4.610 ( -3.741 3.741 7.799) 9.424 4.620 ( -5.673 5.673 3.425) 8.724 4.971 ( 4.936 -4.936 -1.504) 7.140 5.117 ( 5.201 -5.201 -5.794) 9.363 5.152 ( 0.479 -0.479 4.935) 4.982 5.258 ( -0.388 0.388 2.615) 2.671 5.807 ( 1.772 -1.772 -0.374) 2.534 6.153 ( -3.873 3.873 -6.680) 8.639 7.476 ( -0.437 0.437 -1.622) 1.736 7.559 ( -3.013 3.013 -0.385) 4.278 7.613 ( -0.837 0.837 -0.771) 1.412 7.628 ( -0.837 0.837 -0.671) 1.360 7.957 ( 5.021 -5.021 6.406) 9.564 8.321 ( 0.581 -0.581 -4.963) 5.030 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 2.962 -2.962 0.880) 4.280 1.295 ( 8.293 -8.293 8.933) 14.743 1.327 ( 2.956 -2.956 3.760) 5.622 1.390 ( 3.774 -3.774 -1.427) 5.524 1.419 ( -2.963 2.963 4.046) 5.825 1.607 ( -0.967 0.967 -7.913) 8.030 1.747 ( -1.415 1.415 0.005) 2.001 2.134 ( -0.160 0.160 -0.309) 0.383 2.228 ( -1.800 1.800 2.793) 3.779 2.350 ( 4.949 -4.949 -0.092) 6.999 2.468 ( 11.595 -11.595 -0.200) 16.398 2.687 ( -7.340 7.340 2.686) 10.722 3.531 ( 1.848 -1.848 -0.585) 2.678 3.746 ( 1.989 -1.989 7.535) 8.043 3.759 ( -0.492 0.492 0.269) 0.745 3.874 ( 2.202 -2.202 -0.793) 3.213 3.880 ( -1.023 1.023 0.918) 1.713 3.986 ( -0.684 0.684 -0.090) 0.972 3.993 ( 0.554 -0.554 1.302) 1.519 4.036 ( -1.317 1.317 -0.340) 1.893 4.088 ( 2.494 -2.494 -3.833) 5.209 4.276 ( -3.422 3.422 -2.600) 5.494 4.291 ( 2.264 -2.264 3.795) 4.965 4.323 ( -2.370 2.370 -4.516) 5.624 4.408 ( 0.103 -0.103 -2.552) 2.556 4.426 ( -2.492 2.492 -0.247) 3.533 4.524 ( -1.820 1.820 -0.278) 2.588 4.547 ( 2.564 -2.564 -3.501) 5.040 4.768 ( -1.923 1.923 6.957) 7.470 4.804 ( -2.329 2.329 3.168) 4.570 4.874 ( -2.319 2.319 -1.750) 3.717 4.932 ( 3.710 -3.710 -6.925) 8.689 5.185 ( 1.098 -1.098 4.198) 4.476 5.251 ( 1.886 -1.886 -1.540) 3.080 5.804 ( -0.267 0.267 2.653) 2.680 6.177 ( -3.883 3.883 -4.570) 7.145 7.472 ( -0.553 0.553 -0.942) 1.224 7.621 ( -2.256 2.256 0.546) 3.237 7.638 ( -1.556 1.556 0.246) 2.215 7.640 ( -0.258 0.258 0.274) 0.456 7.885 ( 5.998 -5.998 3.110) 9.035 8.293 ( -2.293 2.293 -2.973) 4.399 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 7.529 -7.529 0.000) 10.648 1.118 ( 11.331 -11.331 0.000) 16.024 1.289 ( 2.626 -2.626 0.000) 3.713 1.312 ( 2.195 -2.195 0.000) 3.104 1.395 ( 3.672 -3.672 0.000) 5.192 1.696 ( -7.021 7.021 0.000) 9.929 1.788 ( -2.114 2.114 0.000) 2.990 2.107 ( 17.638 -17.638 0.000) 24.944 2.129 ( 0.372 -0.372 0.000) 0.527 2.227 ( 4.394 -4.394 0.000) 6.215 2.288 ( 0.107 -0.107 0.000) 0.151 2.939 ( -11.629 11.629 0.000) 16.445 3.501 ( 0.405 -0.405 0.000) 0.573 3.757 ( 0.658 -0.658 0.000) 0.931 3.769 ( 1.674 -1.674 0.000) 2.367 3.806 ( 1.958 -1.958 0.000) 2.769 3.886 ( 1.112 -1.112 0.000) 1.573 3.970 ( 3.591 -3.591 0.000) 5.079 3.987 ( 0.245 -0.245 0.000) 0.347 3.994 ( 1.699 -1.699 0.000) 2.403 4.057 ( -0.613 0.613 0.000) 0.867 4.247 ( 3.354 -3.354 0.000) 4.744 4.339 ( -1.981 1.981 0.000) 2.801 4.376 ( -4.365 4.365 0.000) 6.172 4.399 ( 0.143 -0.143 0.000) 0.202 4.437 ( 3.400 -3.400 0.000) 4.809 4.484 ( -2.451 2.451 0.000) 3.467 4.563 ( -1.316 1.316 0.000) 1.862 4.690 ( 7.107 -7.107 0.000) 10.051 4.824 ( -1.504 1.504 0.000) 2.127 4.933 ( 1.670 -1.670 0.000) 2.361 4.980 ( -7.137 7.137 0.000) 10.094 5.185 ( 1.108 -1.108 0.000) 1.566 5.224 ( -2.337 2.337 0.000) 3.305 5.854 ( -2.508 2.508 0.000) 3.546 6.219 ( -2.099 2.099 0.000) 2.968 7.480 ( -0.575 0.575 0.000) 0.813 7.636 ( 2.111 -2.111 0.000) 2.985 7.648 ( -0.503 0.503 0.000) 0.711 7.679 ( -1.834 1.834 0.000) 2.594 7.803 ( 1.719 -1.719 0.000) 2.432 8.346 ( -3.459 3.459 0.000) 4.891 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 -0.000 6.432) 6.432 0.977 ( 0.000 -0.000 6.432) 6.432 1.401 ( 0.000 -0.000 5.160) 5.160 1.401 ( 0.000 -0.000 5.160) 5.160 1.514 ( 0.000 -0.000 7.813) 7.813 1.812 ( -0.000 0.000 -5.370) 5.370 1.940 ( 0.000 -0.000 13.783) 13.783 1.971 ( 0.000 -0.000 6.334) 6.334 2.101 ( 0.000 -0.000 0.136) 0.136 2.101 ( 0.000 -0.000 0.136) 0.136 2.661 ( 0.000 -0.000 14.603) 14.603 3.210 ( -0.000 0.000 -11.754) 11.754 3.688 ( 0.000 -0.000 0.510) 0.510 3.690 ( -0.000 0.000 -1.265) 1.265 3.690 ( -0.000 0.000 -1.265) 1.265 3.715 ( -0.000 0.000 -0.677) 0.677 3.893 ( 0.000 -0.000 4.047) 4.047 3.893 ( 0.000 -0.000 4.047) 4.047 3.953 ( 0.000 -0.000 5.177) 5.177 3.991 ( -0.000 0.000 -0.080) 0.080 3.991 ( -0.000 0.000 -0.080) 0.080 4.314 ( -0.000 0.000 -9.921) 9.921 4.316 ( 0.000 -0.000 4.852) 4.852 4.382 ( -0.000 0.000 -3.966) 3.966 4.435 ( -0.000 0.000 -0.988) 0.988 4.435 ( -0.000 0.000 -0.988) 0.988 4.452 ( -0.000 0.000 -11.669) 11.669 4.496 ( -0.000 0.000 -3.001) 3.001 4.536 ( 0.000 -0.000 6.931) 6.931 4.536 ( 0.000 -0.000 6.931) 6.931 5.131 ( 0.000 -0.000 10.779) 10.779 5.145 ( 0.000 -0.000 5.519) 5.519 5.242 ( -0.000 0.000 -5.195) 5.195 5.242 ( -0.000 0.000 -5.195) 5.195 5.841 ( -0.000 0.000 -2.325) 2.325 6.056 ( -0.000 0.000 -7.243) 7.243 7.465 ( -0.000 0.000 -1.675) 1.675 7.465 ( -0.000 0.000 -1.675) 1.675 7.595 ( -0.000 0.000 -1.710) 1.710 7.595 ( -0.000 0.000 -1.710) 1.710 8.074 ( 0.000 -0.000 7.483) 7.483 8.373 ( -0.000 0.000 -5.218) 5.218 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.916 0.916 2.831) 3.114 1.104 ( -6.360 6.360 2.981) 9.475 1.430 ( 1.544 -1.544 3.344) 3.994 1.457 ( -0.273 0.273 4.892) 4.908 1.579 ( 2.200 -2.200 5.959) 6.722 1.729 ( 1.159 -1.159 -5.198) 5.450 1.868 ( 9.160 -9.160 -0.249) 12.956 2.072 ( -2.483 2.483 4.815) 5.959 2.110 ( -0.704 0.704 -0.040) 0.996 2.262 ( -8.048 8.048 4.927) 12.402 2.722 ( 7.769 -7.769 10.754) 15.374 2.973 ( 7.892 -7.892 -9.751) 14.821 3.633 ( 2.397 -2.397 -0.505) 3.428 3.713 ( -1.007 1.007 0.081) 1.426 3.758 ( -3.420 3.420 0.003) 4.837 3.767 ( -4.325 4.325 -0.166) 6.119 3.918 ( -0.321 0.321 5.540) 5.559 3.944 ( -0.913 0.913 2.761) 3.048 3.965 ( 0.899 -0.899 1.229) 1.768 3.989 ( -0.487 0.487 -1.084) 1.284 4.083 ( -4.097 4.097 0.964) 5.874 4.206 ( -0.719 0.719 -9.165) 9.221 4.280 ( 3.640 -3.640 -3.944) 6.485 4.354 ( 1.005 -1.005 4.498) 4.718 4.358 ( -0.673 0.673 -3.690) 3.811 4.429 ( -0.403 0.403 -2.264) 2.335 4.458 ( -0.336 0.336 -2.682) 2.724 4.488 ( -3.790 3.790 -2.307) 5.835 4.621 ( -1.092 1.092 5.986) 6.182 4.631 ( -1.705 1.705 5.928) 6.400 5.086 ( 6.296 -6.296 -1.567) 9.041 5.154 ( 3.180 -3.180 -4.176) 6.137 5.208 ( -0.227 0.227 4.828) 4.839 5.262 ( -1.307 1.307 1.183) 2.194 5.841 ( 0.309 -0.309 2.474) 2.512 5.997 ( -2.677 2.677 -7.769) 8.643 7.452 ( -0.294 0.294 -1.158) 1.231 7.478 ( -2.572 2.572 -1.179) 3.824 7.589 ( -0.602 0.602 -0.534) 1.004 7.599 ( -1.301 1.301 -0.381) 1.879 8.125 ( 2.929 -2.929 7.345) 8.433 8.288 ( 1.588 -1.588 -6.156) 6.553 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.083 0.083 0.000) 0.118 1.291 ( -8.423 8.423 0.000) 11.912 1.408 ( 2.136 -2.136 0.000) 3.020 1.499 ( 0.414 -0.414 0.000) 0.585 1.499 ( 6.391 -6.391 0.000) 9.039 1.633 ( 10.275 -10.275 0.000) 14.531 1.713 ( -1.391 1.391 0.000) 1.967 2.125 ( -0.545 0.545 0.000) 0.771 2.166 ( -3.860 3.860 0.000) 5.458 2.456 ( -3.887 3.887 0.000) 5.497 2.584 ( 5.507 -5.507 0.000) 7.788 2.729 ( 9.957 -9.957 0.000) 14.081 3.576 ( 2.431 -2.431 0.000) 3.437 3.742 ( -1.244 1.244 0.000) 1.759 3.815 ( -0.142 0.142 0.000) 0.201 3.835 ( -3.203 3.203 0.000) 4.529 3.913 ( 2.303 -2.303 0.000) 3.257 3.977 ( -0.477 0.477 0.000) 0.675 4.002 ( -1.416 1.416 0.000) 2.002 4.022 ( -1.264 1.264 0.000) 1.788 4.090 ( 1.002 -1.002 0.000) 1.417 4.201 ( 0.354 -0.354 0.000) 0.500 4.235 ( -4.416 4.416 0.000) 6.245 4.370 ( 2.049 -2.049 0.000) 2.898 4.371 ( -2.046 2.046 0.000) 2.894 4.385 ( 0.061 -0.061 0.000) 0.087 4.478 ( -1.896 1.896 0.000) 2.681 4.539 ( -1.692 1.692 0.000) 2.393 4.720 ( -5.120 5.120 0.000) 7.241 4.726 ( -3.826 3.826 0.000) 5.411 4.925 ( 6.475 -6.475 0.000) 9.157 5.024 ( 6.182 -6.182 0.000) 8.743 5.248 ( 0.200 -0.200 0.000) 0.283 5.256 ( 1.076 -1.076 0.000) 1.522 5.837 ( 1.485 -1.485 0.000) 2.100 6.043 ( -5.201 5.201 0.000) 7.355 7.454 ( -0.521 0.521 0.000) 0.736 7.544 ( -3.820 3.820 0.000) 5.402 7.607 ( -1.251 1.251 0.000) 1.769 7.629 ( -1.185 1.185 0.000) 1.676 8.061 ( 6.961 -6.961 0.000) 9.844 8.235 ( -0.884 0.884 0.000) 1.250 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.000 -0.000 0.000) 0.000 1.045 ( 0.000 -0.000 0.000) 0.000 1.466 ( 0.000 -0.000 0.000) 0.000 1.466 ( 0.000 -0.000 0.000) 0.000 1.677 ( -0.000 0.000 -6.916) 6.916 1.677 ( 0.000 -0.000 6.916) 6.916 2.078 ( -0.000 0.000 -0.894) 0.894 2.078 ( 0.000 -0.000 0.894) 0.894 2.101 ( 0.000 -0.000 0.000) 0.000 2.101 ( 0.000 -0.000 0.000) 0.000 2.952 ( -0.000 0.000 -12.045) 12.045 2.952 ( 0.000 -0.000 12.045) 12.045 3.675 ( 0.000 -0.000 0.000) 0.000 3.675 ( 0.000 -0.000 0.000) 0.000 3.700 ( -0.000 0.000 -0.637) 0.637 3.700 ( 0.000 -0.000 0.637) 0.637 3.965 ( -0.000 0.000 -0.000) 0.000 3.965 ( -0.000 0.000 -0.000) 0.000 3.965 ( 0.000 -0.000 0.000) 0.000 3.965 ( 0.000 -0.000 0.000) 0.000 4.095 ( -0.000 0.000 -8.555) 8.555 4.095 ( 0.000 -0.000 8.555) 8.555 4.330 ( -0.000 0.000 -0.120) 0.120 4.330 ( 0.000 -0.000 0.120) 0.120 4.408 ( 0.000 -0.000 0.000) 0.000 4.408 ( 0.000 -0.000 0.000) 0.000 4.416 ( -0.000 0.000 -4.206) 4.206 4.416 ( 0.000 -0.000 4.206) 4.206 4.647 ( 0.000 -0.000 0.000) 0.000 4.647 ( 0.000 -0.000 0.000) 0.000 5.166 ( 0.000 -0.000 0.000) 0.000 5.166 ( 0.000 -0.000 0.000) 0.000 5.238 ( -0.000 0.000 -1.224) 1.224 5.238 ( 0.000 -0.000 1.224) 1.224 5.888 ( -0.000 0.000 -6.523) 6.523 5.888 ( 0.000 -0.000 6.523) 6.523 7.441 ( 0.000 -0.000 0.000) 0.000 7.441 ( 0.000 -0.000 0.000) 0.000 7.579 ( 0.000 -0.000 0.000) 0.000 7.579 ( 0.000 -0.000 0.000) 0.000 8.236 ( -0.000 0.000 -7.085) 7.085 8.236 ( 0.000 -0.000 7.085) 7.085 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 3.251 14.507) 14.867 0.872 ( 0.000 9.529 11.825) 15.186 1.243 ( 0.000 0.457 3.008) 3.043 1.291 ( 0.000 0.699 5.176) 5.223 1.351 ( 0.000 0.323 7.104) 7.112 1.708 ( 0.000 16.432 21.016) 26.677 1.830 ( -0.000 -4.622 -3.240) 5.644 1.856 ( -0.000 -3.977 -2.591) 4.747 2.110 ( 0.000 1.292 0.534) 1.398 2.143 ( 0.000 3.522 2.417) 4.272 2.320 ( 0.000 -2.374 8.499) 8.824 3.226 ( -0.000 -14.287 -11.071) 18.074 3.582 ( -0.000 -7.642 3.093) 8.244 3.696 ( 0.000 2.091 -0.534) 2.158 3.771 ( 0.000 0.978 1.035) 1.424 3.777 ( 0.000 0.341 3.795) 3.810 3.802 ( 0.000 5.494 0.009) 5.494 3.908 ( 0.000 1.562 3.181) 3.544 3.908 ( 0.000 6.290 -0.886) 6.352 3.980 ( 0.000 0.657 1.445) 1.588 4.073 ( 0.000 3.240 2.643) 4.181 4.180 ( 0.000 0.112 3.851) 3.852 4.332 ( 0.000 2.704 6.884) 7.396 4.356 ( 0.000 3.781 5.893) 7.001 4.394 ( -0.000 -2.616 -1.663) 3.100 4.509 ( -0.000 -3.932 -5.201) 6.520 4.516 ( -0.000 0.846 -2.575) 2.710 4.535 ( -0.000 0.288 -1.217) 1.251 4.591 ( -0.000 2.080 -3.978) 4.489 4.793 ( -0.000 2.209 -9.901) 10.144 4.872 ( 0.000 2.441 10.882) 11.152 5.089 ( -0.000 0.448 -2.383) 2.425 5.249 ( -0.000 -7.124 -2.584) 7.578 5.303 ( -0.000 -3.211 -3.377) 4.660 5.909 ( -0.000 -2.122 -4.330) 4.822 6.206 ( 0.000 2.647 -2.484) 3.630 7.489 ( -0.000 -0.324 -0.741) 0.809 7.545 ( 0.000 4.401 0.724) 4.460 7.659 ( -0.000 -0.273 -2.606) 2.620 7.667 ( -0.000 0.641 -4.613) 4.657 7.874 ( 0.000 -4.113 5.484) 6.856 8.420 ( -0.000 -3.182 -3.134) 4.467 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.418 2.829 10.940) 11.308 1.085 ( 0.970 7.775 9.555) 12.357 1.283 ( -0.210 1.565 2.517) 2.971 1.343 ( 2.394 1.122 5.225) 5.856 1.429 ( 0.319 -0.142 4.818) 4.830 1.717 ( -1.258 -6.815 -4.442) 8.232 1.787 ( 1.481 -2.732 -2.127) 3.765 2.054 ( -4.208 8.595 2.841) 9.982 2.171 ( 1.072 7.334 7.895) 10.829 2.230 ( -0.177 3.871 8.260) 9.124 2.367 ( -1.072 -3.801 5.612) 6.862 2.920 ( 5.987 -12.916 -10.186) 17.505 3.556 ( -0.174 -4.264 3.677) 5.634 3.685 ( 4.791 1.817 0.280) 5.132 3.762 ( 2.742 1.809 2.000) 3.846 3.839 ( 0.131 2.113 2.052) 2.948 3.878 ( -1.352 0.781 1.760) 2.352 3.946 ( -0.829 2.216 0.785) 2.493 3.970 ( -2.227 2.810 -1.287) 3.809 4.015 ( -1.672 1.461 0.636) 2.309 4.117 ( -0.411 -1.551 3.739) 4.069 4.231 ( 1.434 2.064 3.537) 4.339 4.322 ( 0.627 -1.518 -3.497) 3.863 4.398 ( -2.718 -0.616 -3.593) 4.547 4.407 ( -3.353 -3.352 -4.267) 6.379 4.472 ( -0.367 -0.714 0.797) 1.131 4.482 ( -3.082 1.142 2.296) 4.009 4.542 ( 0.522 0.521 -1.636) 1.794 4.651 ( -0.003 9.856 4.143) 10.692 4.720 ( -0.488 4.769 -8.873) 10.085 4.960 ( 1.387 -2.450 2.068) 3.493 5.058 ( -0.600 -7.874 0.749) 7.932 5.175 ( 1.454 -0.472 -1.294) 2.003 5.231 ( 0.912 -1.426 1.050) 1.992 5.833 ( 2.614 -1.837 -2.403) 3.998 6.205 ( -3.583 1.283 -5.117) 6.377 7.481 ( -0.817 -0.321 -0.806) 1.191 7.595 ( 1.648 4.271 -0.908) 4.667 7.630 ( -0.109 0.644 -1.500) 1.636 7.647 ( -0.756 0.966 -1.452) 1.901 7.877 ( 2.150 -4.435 6.129) 7.865 8.348 ( -0.984 -2.752 -4.115) 5.047 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 4.739 0.000 4.739) 6.702 1.181 ( 5.334 -0.000 5.334) 7.543 1.331 ( 6.811 -0.000 6.811) 9.632 1.380 ( -0.306 0.000 -0.306) 0.433 1.415 ( 2.193 0.000 2.193) 3.102 1.665 ( -2.843 0.000 -2.843) 4.021 1.740 ( -1.253 0.000 -1.253) 1.772 2.101 ( -3.424 -0.000 -3.424) 4.842 2.244 ( 4.675 -0.000 4.675) 6.611 2.357 ( 2.358 -0.000 2.358) 3.334 2.462 ( 3.716 -0.000 3.716) 5.255 2.669 ( -0.441 0.000 -0.441) 0.624 3.558 ( 1.679 0.000 1.679) 2.375 3.666 ( 3.338 -0.000 3.338) 4.720 3.773 ( 1.756 -0.000 1.756) 2.483 3.872 ( 1.633 0.000 1.633) 2.310 3.879 ( 1.248 -0.000 1.248) 1.765 3.978 ( -1.617 0.000 -1.617) 2.286 3.984 ( -1.302 -0.000 -1.302) 1.841 4.039 ( -0.496 0.000 -0.496) 0.701 4.136 ( 1.476 0.000 1.476) 2.087 4.250 ( 2.584 0.000 2.584) 3.654 4.291 ( -1.456 0.000 -1.456) 2.059 4.365 ( -6.295 0.000 -6.295) 8.903 4.407 ( -2.692 -0.000 -2.692) 3.807 4.432 ( -1.107 0.000 -1.107) 1.566 4.521 ( -0.784 0.000 -0.784) 1.109 4.606 ( -2.292 0.000 -2.292) 3.242 4.663 ( 0.125 0.000 0.125) 0.177 4.808 ( 2.569 0.000 2.569) 3.632 4.882 ( -1.649 0.000 -1.649) 2.332 4.993 ( -1.190 0.000 -1.190) 1.683 5.151 ( 3.029 0.000 3.029) 4.284 5.258 ( 0.688 0.000 0.688) 0.973 5.788 ( 1.695 0.000 1.695) 2.397 6.203 ( -5.634 0.000 -5.634) 7.967 7.481 ( -0.955 0.000 -0.955) 1.351 7.590 ( -1.458 0.000 -1.458) 2.063 7.635 ( 0.493 -0.000 0.493) 0.698 7.657 ( 0.221 0.000 0.221) 0.312 7.873 ( 5.046 -0.000 5.046) 7.136 8.312 ( -3.419 0.000 -3.419) 4.835 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 7.195 5.514) 9.065 1.065 ( 0.000 6.382 7.750) 10.040 1.328 ( 0.000 -4.845 5.296) 7.178 1.431 ( 0.000 2.056 6.051) 6.391 1.504 ( 0.000 -1.090 6.918) 7.003 1.745 ( -0.000 -6.400 -4.395) 7.763 1.837 ( -0.000 -6.824 0.606) 6.851 1.973 ( 0.000 2.867 0.619) 2.933 2.195 ( 0.000 8.317 8.357) 11.791 2.220 ( 0.000 6.546 4.650) 8.029 2.545 ( 0.000 -8.406 11.208) 14.010 2.992 ( -0.000 -14.177 -10.334) 17.543 3.647 ( -0.000 -4.277 1.805) 4.642 3.682 ( 0.000 0.966 -0.717) 1.203 3.798 ( 0.000 4.690 0.659) 4.736 3.828 ( 0.000 5.166 0.038) 5.167 3.840 ( 0.000 1.248 5.007) 5.160 3.915 ( 0.000 2.080 2.213) 3.037 3.955 ( 0.000 -0.253 1.096) 1.125 4.002 ( 0.000 1.102 0.442) 1.187 4.114 ( 0.000 6.061 1.037) 6.149 4.281 ( 0.000 -2.700 3.829) 4.685 4.295 ( -0.000 -1.610 -6.733) 6.923 4.347 ( -0.000 -0.592 -6.027) 6.056 4.349 ( -0.000 -3.926 -5.584) 6.826 4.471 ( -0.000 -1.750 -2.747) 3.257 4.515 ( -0.000 2.109 -2.258) 3.089 4.517 ( 0.000 0.903 4.326) 4.420 4.576 ( 0.000 5.157 -2.975) 5.954 4.600 ( 0.000 8.011 6.984) 10.628 5.050 ( -0.000 -5.788 2.516) 6.311 5.145 ( -0.000 -3.892 3.328) 5.121 5.168 ( -0.000 -2.167 -3.322) 3.966 5.256 ( 0.000 -0.141 0.550) 0.568 5.840 ( -0.000 -0.144 -0.795) 0.808 6.093 ( -0.000 2.384 -7.436) 7.809 7.468 ( -0.000 0.160 -0.963) 0.977 7.519 ( 0.000 3.886 -3.075) 4.956 7.608 ( 0.000 1.581 -0.484) 1.653 7.618 ( 0.000 1.777 -0.994) 2.036 8.020 ( 0.000 -4.349 7.560) 8.722 8.328 ( -0.000 -3.481 -5.354) 6.386 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 5.792 6.391 2.629) 9.017 1.281 ( -7.288 7.821 4.890) 11.756 1.324 ( 0.198 -6.215 4.646) 7.762 1.461 ( 1.520 -2.549 -1.778) 3.460 1.514 ( 7.112 -2.106 5.851) 9.447 1.676 ( -0.194 -2.617 1.644) 3.096 1.717 ( 4.429 -3.651 -4.116) 7.063 1.998 ( -8.737 -1.748 -3.765) 9.673 2.298 ( 6.122 8.743 4.150) 11.452 2.444 ( -4.374 8.264 5.892) 11.052 2.515 ( 3.849 -8.538 6.955) 11.665 2.720 ( 3.355 -12.155 -7.950) 14.906 3.607 ( 4.037 -0.566 0.632) 4.125 3.699 ( -2.526 -1.025 0.761) 2.830 3.832 ( 3.487 1.909 3.669) 5.410 3.866 ( 0.708 4.346 0.603) 4.444 3.923 ( 1.811 -1.512 -0.080) 2.361 3.947 ( -2.789 0.928 2.308) 3.737 3.962 ( -1.652 -0.596 0.441) 1.811 4.025 ( -0.391 1.645 0.058) 1.692 4.164 ( 2.613 2.320 -0.741) 3.572 4.218 ( -1.111 -0.028 -4.784) 4.912 4.243 ( -4.176 -0.346 -5.291) 6.749 4.306 ( -2.241 -1.717 0.840) 2.946 4.342 ( -2.211 -0.391 0.545) 2.310 4.414 ( 0.123 -1.689 -3.103) 3.535 4.510 ( 0.917 1.694 -0.369) 1.961 4.552 ( -1.906 1.471 -2.021) 3.143 4.671 ( -1.614 3.331 6.264) 7.276 4.756 ( -1.279 9.061 2.058) 9.379 4.942 ( 4.179 -6.140 -0.535) 7.446 5.023 ( 2.347 -7.053 -4.292) 8.584 5.204 ( 0.211 -0.216 3.638) 3.651 5.264 ( -0.550 -0.881 -0.503) 1.154 5.843 ( 3.298 0.327 3.281) 4.663 6.061 ( -5.320 2.018 -6.680) 8.775 7.465 ( 0.138 0.466 -0.454) 0.665 7.528 ( -3.340 1.062 -2.324) 4.205 7.637 ( -0.067 1.789 0.169) 1.799 7.638 ( 0.167 3.018 0.199) 3.029 8.029 ( 5.182 -4.227 6.580) 9.382 8.240 ( -2.371 -1.862 -5.184) 5.997 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 9.813 2.795 -0.000) 10.203 1.259 ( 2.639 -9.784 0.000) 10.133 1.334 ( 0.790 -6.540 0.000) 6.588 1.446 ( 3.257 2.194 -0.000) 3.927 1.492 ( 5.249 -0.424 -0.000) 5.266 1.577 ( 1.670 6.017 -0.000) 6.244 1.739 ( -3.068 2.192 0.000) 3.771 2.043 ( -7.478 -3.363 0.000) 8.200 2.352 ( 5.857 7.722 -0.000) 9.692 2.357 ( 7.688 -6.395 -0.000) 9.999 2.450 ( 10.578 -12.712 0.000) 16.538 2.711 ( -9.488 10.795 -0.000) 14.372 3.568 ( 4.596 1.850 -0.000) 4.954 3.718 ( -2.367 -2.105 0.000) 3.168 3.849 ( 3.438 1.638 -0.000) 3.808 3.852 ( 2.569 -2.504 -0.000) 3.587 3.901 ( 1.245 0.794 -0.000) 1.477 3.967 ( -1.556 -1.601 0.000) 2.233 3.969 ( -1.633 -2.906 0.000) 3.334 4.026 ( 0.907 -0.635 -0.000) 1.107 4.134 ( 5.164 3.459 -0.000) 6.215 4.242 ( -5.653 2.961 0.000) 6.382 4.275 ( -4.623 0.128 0.000) 4.625 4.310 ( 2.379 -2.673 0.000) 3.579 4.356 ( -5.466 -0.990 0.000) 5.555 4.420 ( -2.547 2.466 0.000) 3.545 4.523 ( -0.744 0.953 -0.000) 1.208 4.541 ( 2.868 -1.137 -0.000) 3.085 4.706 ( -3.079 -5.956 0.000) 6.705 4.828 ( 3.946 -10.096 0.000) 10.840 4.895 ( -2.669 7.885 -0.000) 8.324 4.958 ( 1.524 8.934 -0.000) 9.063 5.207 ( 0.721 -2.792 0.000) 2.884 5.242 ( 1.776 0.314 -0.000) 1.804 5.833 ( 1.693 0.412 -0.000) 1.743 6.115 ( -6.999 1.007 0.000) 7.071 7.467 ( -0.353 0.351 0.000) 0.498 7.568 ( -5.297 -0.632 0.000) 5.334 7.645 ( 0.257 -0.162 -0.000) 0.304 7.659 ( 0.109 -0.221 0.000) 0.247 7.950 ( 8.590 -0.680 -0.000) 8.617 8.259 ( -4.765 2.069 0.000) 5.195 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 7.087 -0.313) 7.094 1.129 ( 0.000 7.087 0.313) 7.094 1.455 ( -0.000 -2.530 -4.144) 4.855 1.455 ( 0.000 -2.530 4.144) 4.855 1.643 ( -0.000 -2.153 -5.143) 5.576 1.643 ( 0.000 -2.153 5.143) 5.576 1.897 ( 0.000 -6.862 -3.635) 7.765 1.897 ( 0.000 -6.862 3.635) 7.765 2.299 ( 0.000 9.435 -0.101) 9.436 2.299 ( 0.000 9.435 0.101) 9.436 2.773 ( -0.000 -12.423 -9.574) 15.684 2.773 ( 0.000 -12.423 9.574) 15.684 3.667 ( 0.000 -0.631 -0.206) 0.664 3.667 ( 0.000 -0.631 0.206) 0.664 3.813 ( 0.000 6.545 -0.743) 6.587 3.813 ( 0.000 6.545 0.743) 6.587 3.955 ( 0.000 -0.884 -0.021) 0.884 3.955 ( 0.000 -0.884 0.021) 0.884 3.978 ( -0.000 1.112 -3.646) 3.812 3.978 ( 0.000 1.112 3.646) 3.812 4.136 ( 0.000 2.988 -3.474) 4.582 4.136 ( 0.000 2.988 3.474) 4.582 4.265 ( 0.000 -3.189 -0.735) 3.273 4.265 ( 0.000 -3.189 0.735) 3.273 4.395 ( -0.000 -1.567 -4.066) 4.358 4.395 ( 0.000 -1.567 4.066) 4.358 4.488 ( 0.000 3.997 -0.070) 3.998 4.488 ( 0.000 3.997 0.070) 3.998 4.679 ( 0.000 3.509 -2.192) 4.137 4.679 ( 0.000 3.509 2.192) 4.137 5.061 ( -0.000 -6.673 -2.293) 7.056 5.061 ( -0.000 -6.673 2.293) 7.056 5.251 ( -0.000 -0.578 -3.003) 3.058 5.251 ( 0.000 -0.578 3.003) 3.058 5.917 ( -0.000 2.031 -7.086) 7.371 5.917 ( 0.000 2.031 7.086) 7.371 7.466 ( 0.000 1.487 -0.986) 1.784 7.466 ( 0.000 1.487 0.986) 1.784 7.608 ( 0.000 2.646 -0.120) 2.649 7.608 ( 0.000 2.646 0.120) 2.649 8.187 ( -0.000 -3.818 -7.211) 8.159 8.187 ( 0.000 -3.818 7.211) 8.159 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 -0.000 -0.566) 0.566 1.308 ( 0.000 0.000 0.566) 0.566 1.324 ( -0.000 -0.000 -5.539) 5.539 1.324 ( 0.000 -0.000 5.539) 5.539 1.621 ( -0.000 -0.000 -5.503) 5.503 1.621 ( 0.000 -0.000 5.503) 5.503 1.821 ( -0.000 -0.000 -11.334) 11.334 1.821 ( 0.000 0.000 11.334) 11.334 2.514 ( 0.000 0.001 -0.763) 0.763 2.514 ( 0.000 0.003 0.764) 0.764 2.515 ( 0.000 -0.003 -4.780) 4.780 2.515 ( 0.000 -0.001 4.779) 4.779 3.658 ( 0.000 -0.000 -3.078) 3.078 3.658 ( 0.000 -0.000 3.078) 3.078 3.904 ( -0.000 -0.000 -0.747) 0.747 3.904 ( 0.000 0.000 0.747) 0.747 3.927 ( -0.000 -0.000 -1.471) 1.471 3.927 ( 0.000 0.000 1.471) 1.471 3.996 ( 0.000 0.000 -4.478) 4.478 3.996 ( 0.000 -0.000 4.478) 4.478 4.170 ( 0.000 0.000 -0.890) 0.890 4.170 ( 0.000 0.000 0.890) 0.890 4.241 ( 0.000 -0.000 -4.287) 4.287 4.241 ( 0.000 -0.000 4.287) 4.287 4.365 ( -0.000 -0.000 -2.484) 2.484 4.365 ( 0.000 -0.000 2.484) 2.484 4.532 ( 0.000 -0.000 -1.135) 1.135 4.532 ( 0.000 -0.000 1.135) 1.135 4.764 ( 0.000 0.000 -4.807) 4.807 4.764 ( 0.000 -0.000 4.807) 4.807 4.952 ( -0.000 -0.000 -2.638) 2.638 4.952 ( 0.000 -0.000 2.638) 2.638 5.234 ( 0.000 -0.000 -1.676) 1.676 5.234 ( 0.000 -0.000 1.676) 1.676 5.944 ( 0.000 -0.000 -7.222) 7.222 5.944 ( 0.000 -0.000 7.222) 7.222 7.483 ( 0.000 -0.000 -2.103) 2.103 7.483 ( 0.000 -0.000 2.103) 2.103 7.654 ( 0.000 0.000 -0.399) 0.399 7.654 ( 0.000 -0.000 0.399) 0.399 8.128 ( 0.000 0.000 -6.889) 6.889 8.128 ( 0.000 -0.000 6.889) 6.889 =================== 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 3/21504 10.0 409.285 409.285 409.285 -0.000 -0.000 0.000 3/21504 20.0 126.308 126.308 126.308 -0.000 -0.000 0.000 3/21504 30.0 65.442 65.442 65.442 -0.000 -0.000 0.000 3/21504 40.0 39.707 39.707 39.707 -0.000 -0.000 0.000 3/21504 50.0 27.107 27.107 27.107 -0.000 -0.000 0.000 3/21504 60.0 20.192 20.192 20.192 -0.000 -0.000 0.000 3/21504 70.0 15.991 15.991 15.991 -0.000 -0.000 0.000 3/21504 80.0 13.220 13.220 13.220 -0.000 -0.000 0.000 3/21504 90.0 11.273 11.273 11.273 -0.000 -0.000 0.000 3/21504 100.0 9.835 9.835 9.835 -0.000 -0.000 0.000 3/21504 110.0 8.733 8.733 8.733 -0.000 -0.000 0.000 3/21504 120.0 7.860 7.860 7.860 -0.000 -0.000 0.000 3/21504 130.0 7.152 7.152 7.152 -0.000 -0.000 0.000 3/21504 140.0 6.566 6.566 6.566 -0.000 -0.000 0.000 3/21504 150.0 6.072 6.072 6.072 -0.000 -0.000 0.000 3/21504 160.0 5.650 5.650 5.650 -0.000 -0.000 0.000 3/21504 170.0 5.285 5.285 5.285 -0.000 -0.000 0.000 3/21504 180.0 4.966 4.966 4.966 -0.000 -0.000 0.000 3/21504 190.0 4.684 4.684 4.684 -0.000 -0.000 0.000 3/21504 200.0 4.434 4.434 4.434 -0.000 -0.000 0.000 3/21504 210.0 4.210 4.210 4.210 -0.000 -0.000 0.000 3/21504 220.0 4.009 4.009 4.009 -0.000 -0.000 0.000 3/21504 230.0 3.826 3.826 3.826 -0.000 -0.000 0.000 3/21504 240.0 3.660 3.660 3.660 -0.000 -0.000 0.000 3/21504 250.0 3.507 3.507 3.507 -0.000 -0.000 0.000 3/21504 260.0 3.368 3.368 3.368 -0.000 -0.000 0.000 3/21504 270.0 3.239 3.239 3.239 -0.000 -0.000 0.000 3/21504 280.0 3.120 3.120 3.120 -0.000 -0.000 0.000 3/21504 290.0 3.010 3.010 3.010 -0.000 -0.000 0.000 3/21504 300.0 2.907 2.907 2.907 -0.000 -0.000 0.000 3/21504 310.0 2.811 2.811 2.811 -0.000 -0.000 0.000 3/21504 320.0 2.722 2.722 2.722 -0.000 -0.000 0.000 3/21504 330.0 2.638 2.638 2.638 -0.000 -0.000 0.000 3/21504 340.0 2.559 2.559 2.559 -0.000 -0.000 0.000 3/21504 350.0 2.485 2.485 2.485 -0.000 -0.000 0.000 3/21504 360.0 2.415 2.415 2.415 -0.000 -0.000 0.000 3/21504 370.0 2.349 2.349 2.349 -0.000 -0.000 0.000 3/21504 380.0 2.286 2.286 2.286 -0.000 -0.000 0.000 3/21504 390.0 2.227 2.227 2.227 -0.000 -0.000 0.000 3/21504 400.0 2.171 2.171 2.171 -0.000 -0.000 0.000 3/21504 410.0 2.117 2.117 2.117 -0.000 -0.000 0.000 3/21504 420.0 2.066 2.066 2.066 -0.000 -0.000 0.000 3/21504 430.0 2.018 2.018 2.018 -0.000 -0.000 0.000 3/21504 440.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/21504 450.0 1.928 1.928 1.928 -0.000 -0.000 0.000 3/21504 460.0 1.886 1.886 1.886 -0.000 -0.000 0.000 3/21504 470.0 1.845 1.845 1.845 -0.000 -0.000 0.000 3/21504 480.0 1.807 1.807 1.807 -0.000 -0.000 0.000 3/21504 490.0 1.770 1.770 1.770 -0.000 -0.000 0.000 3/21504 500.0 1.734 1.734 1.734 -0.000 -0.000 0.000 3/21504 510.0 1.700 1.700 1.700 -0.000 -0.000 0.000 3/21504 520.0 1.667 1.667 1.667 -0.000 -0.000 0.000 3/21504 530.0 1.636 1.636 1.636 -0.000 -0.000 0.000 3/21504 540.0 1.606 1.606 1.606 -0.000 -0.000 0.000 3/21504 550.0 1.576 1.576 1.576 -0.000 -0.000 0.000 3/21504 560.0 1.548 1.548 1.548 -0.000 -0.000 0.000 3/21504 570.0 1.521 1.521 1.521 -0.000 -0.000 0.000 3/21504 580.0 1.495 1.495 1.495 -0.000 -0.000 0.000 3/21504 590.0 1.469 1.469 1.469 -0.000 -0.000 0.000 3/21504 600.0 1.445 1.445 1.445 -0.000 -0.000 0.000 3/21504 610.0 1.421 1.421 1.421 -0.000 -0.000 0.000 3/21504 620.0 1.398 1.398 1.398 -0.000 -0.000 0.000 3/21504 630.0 1.376 1.376 1.376 -0.000 -0.000 0.000 3/21504 640.0 1.355 1.355 1.355 -0.000 -0.000 0.000 3/21504 650.0 1.334 1.334 1.334 -0.000 -0.000 0.000 3/21504 660.0 1.314 1.314 1.314 -0.000 -0.000 0.000 3/21504 670.0 1.294 1.294 1.294 -0.000 -0.000 0.000 3/21504 680.0 1.275 1.275 1.275 -0.000 -0.000 0.000 3/21504 690.0 1.257 1.257 1.257 -0.000 -0.000 0.000 3/21504 700.0 1.239 1.239 1.239 -0.000 -0.000 0.000 3/21504 710.0 1.221 1.221 1.221 -0.000 -0.000 0.000 3/21504 720.0 1.204 1.204 1.204 -0.000 -0.000 0.000 3/21504 730.0 1.188 1.188 1.188 -0.000 -0.000 0.000 3/21504 740.0 1.172 1.172 1.172 -0.000 -0.000 0.000 3/21504 750.0 1.156 1.156 1.156 -0.000 -0.000 0.000 3/21504 760.0 1.141 1.141 1.141 -0.000 -0.000 0.000 3/21504 770.0 1.126 1.126 1.126 -0.000 -0.000 0.000 3/21504 780.0 1.112 1.112 1.112 -0.000 -0.000 0.000 3/21504 790.0 1.098 1.098 1.098 -0.000 -0.000 0.000 3/21504 800.0 1.084 1.084 1.084 -0.000 -0.000 0.000 3/21504 810.0 1.071 1.071 1.071 -0.000 -0.000 0.000 3/21504 820.0 1.058 1.058 1.058 -0.000 -0.000 0.000 3/21504 830.0 1.045 1.045 1.045 -0.000 -0.000 0.000 3/21504 840.0 1.033 1.033 1.033 -0.000 -0.000 0.000 3/21504 850.0 1.020 1.020 1.020 -0.000 -0.000 0.000 3/21504 860.0 1.009 1.009 1.009 -0.000 -0.000 0.000 3/21504 870.0 0.997 0.997 0.997 -0.000 -0.000 0.000 3/21504 880.0 0.986 0.986 0.986 -0.000 -0.000 0.000 3/21504 890.0 0.975 0.975 0.975 -0.000 -0.000 0.000 3/21504 900.0 0.964 0.964 0.964 -0.000 -0.000 0.000 3/21504 910.0 0.953 0.953 0.953 -0.000 -0.000 0.000 3/21504 920.0 0.943 0.943 0.943 -0.000 -0.000 0.000 3/21504 930.0 0.933 0.933 0.933 -0.000 -0.000 0.000 3/21504 940.0 0.923 0.923 0.923 -0.000 -0.000 0.000 3/21504 950.0 0.913 0.913 0.913 -0.000 -0.000 0.000 3/21504 960.0 0.904 0.904 0.904 -0.000 -0.000 0.000 3/21504 970.0 0.895 0.895 0.895 -0.000 -0.000 0.000 3/21504 980.0 0.885 0.885 0.885 -0.000 -0.000 0.000 3/21504 990.0 0.877 0.877 0.877 -0.000 -0.000 0.000 3/21504 1000.0 0.868 0.868 0.868 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:44:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|