----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:29:04]------------------------- 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 5.293190345000000 5.293190345000000 b 5.293190345000000 0.000000000000000 5.293190345000000 c 5.293190345000000 5.293190345000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *3 S 0.86696686421443 0.86696686421443 0.39909940735671 32.065 4 S 0.85090059264329 0.38303313578557 0.38303313578557 32.065 5 S 0.38303313578557 0.38303313578557 0.85090059264329 32.065 6 S 0.86696686421443 0.39909940735671 0.86696686421443 32.065 7 S 0.39909940735671 0.86696686421443 0.86696686421443 32.065 8 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 9 S 0.38303313578557 0.85090059264329 0.38303313578557 32.065 10 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 *11 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 12 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 13 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 14 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.586380690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.586380690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.586380690000000 Atomic positions (fractional): *1 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 5 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 7 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 *9 S 0.13303313578557 0.13303313578557 0.86696686421443 32.065 > 3 10 S 0.88303313578557 0.11696686421443 0.61696686421443 32.065 > 4 11 S 0.61696686421443 0.11696686421443 0.88303313578557 32.065 > 5 12 S 0.13303313578557 0.36696686421443 0.63303313578557 32.065 > 6 13 S 0.36696686421443 0.13303313578557 0.63303313578557 32.065 > 7 14 S 0.38303313578557 0.88303313578557 0.88303313578557 32.065 > 8 15 S 0.11696686421443 0.88303313578557 0.61696686421443 32.065 > 9 16 S 0.36696686421443 0.36696686421443 0.86696686421443 32.065 > 10 17 S 0.13303313578557 0.63303313578557 0.36696686421443 32.065 > 3 18 S 0.88303313578557 0.61696686421443 0.11696686421443 32.065 > 4 19 S 0.61696686421443 0.61696686421443 0.38303313578557 32.065 > 5 20 S 0.13303313578557 0.86696686421443 0.13303313578557 32.065 > 6 21 S 0.36696686421443 0.63303313578557 0.13303313578557 32.065 > 7 22 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 > 8 23 S 0.11696686421443 0.38303313578557 0.11696686421443 32.065 > 9 24 S 0.36696686421443 0.86696686421443 0.36696686421443 32.065 > 10 25 S 0.63303313578557 0.13303313578557 0.36696686421443 32.065 > 3 26 S 0.38303313578557 0.11696686421443 0.11696686421443 32.065 > 4 27 S 0.11696686421443 0.11696686421443 0.38303313578557 32.065 > 5 28 S 0.63303313578557 0.36696686421443 0.13303313578557 32.065 > 6 29 S 0.86696686421443 0.13303313578557 0.13303313578557 32.065 > 7 30 S 0.88303313578557 0.88303313578557 0.38303313578557 32.065 > 8 31 S 0.61696686421443 0.88303313578557 0.11696686421443 32.065 > 9 32 S 0.86696686421443 0.36696686421443 0.36696686421443 32.065 > 10 33 S 0.63303313578557 0.63303313578557 0.86696686421443 32.065 > 3 34 S 0.38303313578557 0.61696686421443 0.61696686421443 32.065 > 4 35 S 0.11696686421443 0.61696686421443 0.88303313578557 32.065 > 5 36 S 0.63303313578557 0.86696686421443 0.63303313578557 32.065 > 6 37 S 0.86696686421443 0.63303313578557 0.63303313578557 32.065 > 7 38 S 0.88303313578557 0.38303313578557 0.88303313578557 32.065 > 8 39 S 0.61696686421443 0.38303313578557 0.61696686421443 32.065 > 9 40 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 > 10 *41 Sc 0.62500000000000 0.87500000000000 0.87500000000000 44.956 > 11 42 Sc 0.37500000000000 0.12500000000000 0.87500000000000 44.956 > 12 43 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 > 13 44 Sc 0.87500000000000 0.87500000000000 0.62500000000000 44.956 > 14 45 Sc 0.62500000000000 0.37500000000000 0.37500000000000 44.956 > 11 46 Sc 0.37500000000000 0.62500000000000 0.37500000000000 44.956 > 12 47 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 > 13 48 Sc 0.87500000000000 0.37500000000000 0.12500000000000 44.956 > 14 49 Sc 0.12500000000000 0.87500000000000 0.37500000000000 44.956 > 11 50 Sc 0.87500000000000 0.12500000000000 0.37500000000000 44.956 > 12 51 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 > 13 52 Sc 0.37500000000000 0.87500000000000 0.12500000000000 44.956 > 14 53 Sc 0.12500000000000 0.37500000000000 0.87500000000000 44.956 > 11 54 Sc 0.87500000000000 0.62500000000000 0.87500000000000 44.956 > 12 55 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 > 13 56 Sc 0.37500000000000 0.37500000000000 0.62500000000000 44.956 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.586380690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.586380690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.586380690000000 Atomic positions (fractional): *1 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 5 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 7 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 *9 S 0.13303313578557 0.13303313578557 0.86696686421443 32.065 > 3 10 S 0.88303313578557 0.11696686421443 0.61696686421443 32.065 > 4 11 S 0.61696686421443 0.11696686421443 0.88303313578557 32.065 > 5 12 S 0.13303313578557 0.36696686421443 0.63303313578557 32.065 > 6 13 S 0.36696686421443 0.13303313578557 0.63303313578557 32.065 > 7 14 S 0.38303313578557 0.88303313578557 0.88303313578557 32.065 > 8 15 S 0.11696686421443 0.88303313578557 0.61696686421443 32.065 > 9 16 S 0.36696686421443 0.36696686421443 0.86696686421443 32.065 > 10 17 S 0.13303313578557 0.63303313578557 0.36696686421443 32.065 > 3 18 S 0.88303313578557 0.61696686421443 0.11696686421443 32.065 > 4 19 S 0.61696686421443 0.61696686421443 0.38303313578557 32.065 > 5 20 S 0.13303313578557 0.86696686421443 0.13303313578557 32.065 > 6 21 S 0.36696686421443 0.63303313578557 0.13303313578557 32.065 > 7 22 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 > 8 23 S 0.11696686421443 0.38303313578557 0.11696686421443 32.065 > 9 24 S 0.36696686421443 0.86696686421443 0.36696686421443 32.065 > 10 25 S 0.63303313578557 0.13303313578557 0.36696686421443 32.065 > 3 26 S 0.38303313578557 0.11696686421443 0.11696686421443 32.065 > 4 27 S 0.11696686421443 0.11696686421443 0.38303313578557 32.065 > 5 28 S 0.63303313578557 0.36696686421443 0.13303313578557 32.065 > 6 29 S 0.86696686421443 0.13303313578557 0.13303313578557 32.065 > 7 30 S 0.88303313578557 0.88303313578557 0.38303313578557 32.065 > 8 31 S 0.61696686421443 0.88303313578557 0.11696686421443 32.065 > 9 32 S 0.86696686421443 0.36696686421443 0.36696686421443 32.065 > 10 33 S 0.63303313578557 0.63303313578557 0.86696686421443 32.065 > 3 34 S 0.38303313578557 0.61696686421443 0.61696686421443 32.065 > 4 35 S 0.11696686421443 0.61696686421443 0.88303313578557 32.065 > 5 36 S 0.63303313578557 0.86696686421443 0.63303313578557 32.065 > 6 37 S 0.86696686421443 0.63303313578557 0.63303313578557 32.065 > 7 38 S 0.88303313578557 0.38303313578557 0.88303313578557 32.065 > 8 39 S 0.61696686421443 0.38303313578557 0.61696686421443 32.065 > 9 40 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 > 10 *41 Sc 0.62500000000000 0.87500000000000 0.87500000000000 44.956 > 11 42 Sc 0.37500000000000 0.12500000000000 0.87500000000000 44.956 > 12 43 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 > 13 44 Sc 0.87500000000000 0.87500000000000 0.62500000000000 44.956 > 14 45 Sc 0.62500000000000 0.37500000000000 0.37500000000000 44.956 > 11 46 Sc 0.37500000000000 0.62500000000000 0.37500000000000 44.956 > 12 47 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 > 13 48 Sc 0.87500000000000 0.37500000000000 0.12500000000000 44.956 > 14 49 Sc 0.12500000000000 0.87500000000000 0.37500000000000 44.956 > 11 50 Sc 0.87500000000000 0.12500000000000 0.37500000000000 44.956 > 12 51 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 > 13 52 Sc 0.37500000000000 0.87500000000000 0.12500000000000 44.956 > 14 53 Sc 0.12500000000000 0.37500000000000 0.87500000000000 44.956 > 11 54 Sc 0.87500000000000 0.62500000000000 0.87500000000000 44.956 > 12 55 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 > 13 56 Sc 0.37500000000000 0.37500000000000 0.62500000000000 44.956 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6254255 0.0000000 0.0000000 0.0000000 6.6254255 0.0000000 0.0000000 0.0000000 6.6254255 -------------------------- Born effective charges -------------------------- 1 Mg 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 2 Mg 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 3 S -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 4 S -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 5 S -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 6 S -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 7 S -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 8 S -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 9 S -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 10 S -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 11 Sc 3.6489580 -0.9264129 -0.9264129 -0.9264129 3.6489580 0.9264129 -0.9264129 0.9264129 3.6489580 12 Sc 3.6489580 -0.9264129 0.9264129 -0.9264129 3.6489580 -0.9264129 0.9264129 -0.9264129 3.6489580 13 Sc 3.6489580 0.9264129 0.9264129 0.9264129 3.6489580 0.9264129 0.9264129 0.9264129 3.6489580 14 Sc 3.6489580 0.9264129 -0.9264129 0.9264129 3.6489580 -0.9264129 -0.9264129 -0.9264129 3.6489580 ---------------------------------------------------------------------------- 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: 0.018 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 (zz) -0.00000000 (zz) 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 00:29:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:29:06]------------------------- 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 5.293190345000000 5.293190345000000 b 5.293190345000000 0.000000000000000 5.293190345000000 c 5.293190345000000 5.293190345000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 S 0.86696686421443 0.86696686421443 0.39909940735671 32.065 4 S 0.85090059264329 0.38303313578557 0.38303313578557 32.065 5 S 0.38303313578557 0.38303313578557 0.85090059264329 32.065 6 S 0.86696686421443 0.39909940735671 0.86696686421443 32.065 7 S 0.39909940735671 0.86696686421443 0.86696686421443 32.065 8 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 9 S 0.38303313578557 0.85090059264329 0.38303313578557 32.065 10 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 11 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 12 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 13 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 14 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.586380690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.586380690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.586380690000000 Atomic positions (fractional): 1 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 5 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 7 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 9 S 0.13303313578557 0.13303313578557 0.86696686421443 32.065 > 9 10 S 0.88303313578557 0.11696686421443 0.61696686421443 32.065 > 10 11 S 0.61696686421443 0.11696686421443 0.88303313578557 32.065 > 11 12 S 0.13303313578557 0.36696686421443 0.63303313578557 32.065 > 12 13 S 0.36696686421443 0.13303313578557 0.63303313578557 32.065 > 13 14 S 0.38303313578557 0.88303313578557 0.88303313578557 32.065 > 14 15 S 0.11696686421443 0.88303313578557 0.61696686421443 32.065 > 15 16 S 0.36696686421443 0.36696686421443 0.86696686421443 32.065 > 16 17 S 0.13303313578557 0.63303313578557 0.36696686421443 32.065 > 9 18 S 0.88303313578557 0.61696686421443 0.11696686421443 32.065 > 10 19 S 0.61696686421443 0.61696686421443 0.38303313578557 32.065 > 11 20 S 0.13303313578557 0.86696686421443 0.13303313578557 32.065 > 12 21 S 0.36696686421443 0.63303313578557 0.13303313578557 32.065 > 13 22 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 > 14 23 S 0.11696686421443 0.38303313578557 0.11696686421443 32.065 > 15 24 S 0.36696686421443 0.86696686421443 0.36696686421443 32.065 > 16 25 S 0.63303313578557 0.13303313578557 0.36696686421443 32.065 > 9 26 S 0.38303313578557 0.11696686421443 0.11696686421443 32.065 > 10 27 S 0.11696686421443 0.11696686421443 0.38303313578557 32.065 > 11 28 S 0.63303313578557 0.36696686421443 0.13303313578557 32.065 > 12 29 S 0.86696686421443 0.13303313578557 0.13303313578557 32.065 > 13 30 S 0.88303313578557 0.88303313578557 0.38303313578557 32.065 > 14 31 S 0.61696686421443 0.88303313578557 0.11696686421443 32.065 > 15 32 S 0.86696686421443 0.36696686421443 0.36696686421443 32.065 > 16 33 S 0.63303313578557 0.63303313578557 0.86696686421443 32.065 > 9 34 S 0.38303313578557 0.61696686421443 0.61696686421443 32.065 > 10 35 S 0.11696686421443 0.61696686421443 0.88303313578557 32.065 > 11 36 S 0.63303313578557 0.86696686421443 0.63303313578557 32.065 > 12 37 S 0.86696686421443 0.63303313578557 0.63303313578557 32.065 > 13 38 S 0.88303313578557 0.38303313578557 0.88303313578557 32.065 > 14 39 S 0.61696686421443 0.38303313578557 0.61696686421443 32.065 > 15 40 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 > 16 41 Sc 0.62500000000000 0.87500000000000 0.87500000000000 44.956 > 41 42 Sc 0.37500000000000 0.12500000000000 0.87500000000000 44.956 > 42 43 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 > 43 44 Sc 0.87500000000000 0.87500000000000 0.62500000000000 44.956 > 44 45 Sc 0.62500000000000 0.37500000000000 0.37500000000000 44.956 > 41 46 Sc 0.37500000000000 0.62500000000000 0.37500000000000 44.956 > 42 47 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 > 43 48 Sc 0.87500000000000 0.37500000000000 0.12500000000000 44.956 > 44 49 Sc 0.12500000000000 0.87500000000000 0.37500000000000 44.956 > 41 50 Sc 0.87500000000000 0.12500000000000 0.37500000000000 44.956 > 42 51 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 > 43 52 Sc 0.37500000000000 0.87500000000000 0.12500000000000 44.956 > 44 53 Sc 0.12500000000000 0.37500000000000 0.87500000000000 44.956 > 41 54 Sc 0.87500000000000 0.62500000000000 0.87500000000000 44.956 > 42 55 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 > 43 56 Sc 0.37500000000000 0.37500000000000 0.62500000000000 44.956 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6254255 0.0000000 0.0000000 0.0000000 6.6254255 0.0000000 0.0000000 0.0000000 6.6254255 -------------------------- Born effective charges -------------------------- 1 Mg 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 2 Mg 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 3 S -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 4 S -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 5 S -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 6 S -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 7 S -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 8 S -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 9 S -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 10 S -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 11 Sc 3.6489580 -0.9264129 -0.9264129 -0.9264129 3.6489580 0.9264129 -0.9264129 0.9264129 3.6489580 12 Sc 3.6489580 -0.9264129 0.9264129 -0.9264129 3.6489580 -0.9264129 0.9264129 -0.9264129 3.6489580 13 Sc 3.6489580 0.9264129 0.9264129 0.9264129 3.6489580 0.9264129 0.9264129 0.9264129 3.6489580 14 Sc 3.6489580 0.9264129 -0.9264129 0.9264129 3.6489580 -0.9264129 -0.9264129 -0.9264129 3.6489580 ---------------------------------------------------------------------------- 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: 0.00000004 (xzy) 0.00000004 (xzy) 0.00000004 (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 00:29:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:29:09]------------------------- 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 5.293190345000000 5.293190345000000 b 5.293190345000000 0.000000000000000 5.293190345000000 c 5.293190345000000 5.293190345000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 S 0.86696686421443 0.86696686421443 0.39909940735671 32.065 4 S 0.85090059264329 0.38303313578557 0.38303313578557 32.065 5 S 0.38303313578557 0.38303313578557 0.85090059264329 32.065 6 S 0.86696686421443 0.39909940735671 0.86696686421443 32.065 7 S 0.39909940735671 0.86696686421443 0.86696686421443 32.065 8 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 9 S 0.38303313578557 0.85090059264329 0.38303313578557 32.065 10 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 11 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 12 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 13 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 14 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.586380690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.586380690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.586380690000000 Atomic positions (fractional): 1 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 5 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 7 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 9 S 0.13303313578557 0.13303313578557 0.86696686421443 32.065 > 9 10 S 0.88303313578557 0.11696686421443 0.61696686421443 32.065 > 10 11 S 0.61696686421443 0.11696686421443 0.88303313578557 32.065 > 11 12 S 0.13303313578557 0.36696686421443 0.63303313578557 32.065 > 12 13 S 0.36696686421443 0.13303313578557 0.63303313578557 32.065 > 13 14 S 0.38303313578557 0.88303313578557 0.88303313578557 32.065 > 14 15 S 0.11696686421443 0.88303313578557 0.61696686421443 32.065 > 15 16 S 0.36696686421443 0.36696686421443 0.86696686421443 32.065 > 16 17 S 0.13303313578557 0.63303313578557 0.36696686421443 32.065 > 9 18 S 0.88303313578557 0.61696686421443 0.11696686421443 32.065 > 10 19 S 0.61696686421443 0.61696686421443 0.38303313578557 32.065 > 11 20 S 0.13303313578557 0.86696686421443 0.13303313578557 32.065 > 12 21 S 0.36696686421443 0.63303313578557 0.13303313578557 32.065 > 13 22 S 0.38303313578557 0.38303313578557 0.38303313578557 32.065 > 14 23 S 0.11696686421443 0.38303313578557 0.11696686421443 32.065 > 15 24 S 0.36696686421443 0.86696686421443 0.36696686421443 32.065 > 16 25 S 0.63303313578557 0.13303313578557 0.36696686421443 32.065 > 9 26 S 0.38303313578557 0.11696686421443 0.11696686421443 32.065 > 10 27 S 0.11696686421443 0.11696686421443 0.38303313578557 32.065 > 11 28 S 0.63303313578557 0.36696686421443 0.13303313578557 32.065 > 12 29 S 0.86696686421443 0.13303313578557 0.13303313578557 32.065 > 13 30 S 0.88303313578557 0.88303313578557 0.38303313578557 32.065 > 14 31 S 0.61696686421443 0.88303313578557 0.11696686421443 32.065 > 15 32 S 0.86696686421443 0.36696686421443 0.36696686421443 32.065 > 16 33 S 0.63303313578557 0.63303313578557 0.86696686421443 32.065 > 9 34 S 0.38303313578557 0.61696686421443 0.61696686421443 32.065 > 10 35 S 0.11696686421443 0.61696686421443 0.88303313578557 32.065 > 11 36 S 0.63303313578557 0.86696686421443 0.63303313578557 32.065 > 12 37 S 0.86696686421443 0.63303313578557 0.63303313578557 32.065 > 13 38 S 0.88303313578557 0.38303313578557 0.88303313578557 32.065 > 14 39 S 0.61696686421443 0.38303313578557 0.61696686421443 32.065 > 15 40 S 0.86696686421443 0.86696686421443 0.86696686421443 32.065 > 16 41 Sc 0.62500000000000 0.87500000000000 0.87500000000000 44.956 > 41 42 Sc 0.37500000000000 0.12500000000000 0.87500000000000 44.956 > 42 43 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 > 43 44 Sc 0.87500000000000 0.87500000000000 0.62500000000000 44.956 > 44 45 Sc 0.62500000000000 0.37500000000000 0.37500000000000 44.956 > 41 46 Sc 0.37500000000000 0.62500000000000 0.37500000000000 44.956 > 42 47 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 > 43 48 Sc 0.87500000000000 0.37500000000000 0.12500000000000 44.956 > 44 49 Sc 0.12500000000000 0.87500000000000 0.37500000000000 44.956 > 41 50 Sc 0.87500000000000 0.12500000000000 0.37500000000000 44.956 > 42 51 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 > 43 52 Sc 0.37500000000000 0.87500000000000 0.12500000000000 44.956 > 44 53 Sc 0.12500000000000 0.37500000000000 0.87500000000000 44.956 > 41 54 Sc 0.87500000000000 0.62500000000000 0.87500000000000 44.956 > 42 55 Sc 0.62500000000000 0.62500000000000 0.62500000000000 44.956 > 43 56 Sc 0.37500000000000 0.37500000000000 0.62500000000000 44.956 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6254255 0.0000000 0.0000000 0.0000000 6.6254255 0.0000000 0.0000000 0.0000000 6.6254255 -------------------------- Born effective charges -------------------------- 1 Mg 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 2 Mg 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 0.0000000 0.0000000 0.0000000 2.4407627 3 S -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 4 S -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 5 S -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 6 S -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 7 S -2.4346696 -0.0581886 -0.0581886 -0.0581886 -2.4346696 0.0581886 -0.0581886 0.0581886 -2.4346696 8 S -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 9 S -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 -0.0581886 0.0581886 -0.0581886 -2.4346696 10 S -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 0.0581886 0.0581886 0.0581886 -2.4346696 11 Sc 3.6489580 -0.9264129 -0.9264129 -0.9264129 3.6489580 0.9264129 -0.9264129 0.9264129 3.6489580 12 Sc 3.6489580 -0.9264129 0.9264129 -0.9264129 3.6489580 -0.9264129 0.9264129 -0.9264129 3.6489580 13 Sc 3.6489580 0.9264129 0.9264129 0.9264129 3.6489580 0.9264129 0.9264129 0.9264129 3.6489580 14 Sc 3.6489580 0.9264129 -0.9264129 0.9264129 3.6489580 -0.9264129 -0.9264129 -0.9264129 3.6489580 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xzy) 0.00000004 (xzy) 0.00000004 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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: 0.62, Number of G-points: 307, Lambda: 0.17 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.572 ( 0.000 -0.000 -0.000) 0.000 2.572 ( 0.000 0.000 -0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 3.694 ( -0.000 -0.000 -0.000) 0.000 3.694 ( -0.000 0.000 -0.000) 0.000 3.694 ( 0.000 -0.000 0.000) 0.000 4.146 ( -0.000 0.000 0.000) 0.000 4.146 ( 0.000 -0.000 -0.000) 0.000 5.465 ( 0.000 -0.000 0.000) 0.000 5.465 ( -0.000 0.000 0.000) 0.000 5.465 ( -0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 -0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.260 ( -0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.820 ( -0.000 0.000 0.000) 0.000 7.094 ( -0.000 -0.000 -0.000) 0.000 7.094 ( -0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.866 ( -0.000 0.000 -0.000) 0.000 7.866 ( 0.000 0.000 0.000) 0.000 7.994 ( 0.000 0.000 0.000) 0.000 7.994 ( -0.000 0.000 0.000) 0.000 7.994 ( 0.000 -0.000 -0.000) 0.000 8.299 ( 0.000 0.000 0.000) 0.000 9.191 ( 0.000 0.000 0.000) 0.000 9.191 ( -0.000 0.000 -0.000) 0.000 9.191 ( -0.000 -0.000 0.000) 0.000 10.440 ( -0.000 0.000 -0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 -0.000 0.000) 0.000 10.463 ( 0.000 0.000 0.000) 0.000 10.463 ( 0.000 0.000 0.000) 0.000 10.463 ( -0.000 0.000 0.000) 0.000 10.547 ( 0.000 0.000 0.000) 0.000 10.889 ( 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.603 ( -16.553 16.553 16.553) 28.671 0.603 ( -16.553 16.553 16.553) 28.671 1.337 ( -37.083 37.083 37.083) 64.229 2.582 ( -0.534 0.534 0.534) 0.924 2.624 ( -2.569 2.569 2.569) 4.450 2.624 ( -2.569 2.569 2.569) 4.450 3.723 ( -1.591 1.591 1.591) 2.755 3.723 ( -1.591 1.591 1.591) 2.755 3.801 ( -4.488 4.488 4.488) 7.774 4.014 ( 6.257 -6.257 -6.257) 10.837 4.014 ( 6.257 -6.257 -6.257) 10.837 5.398 ( 3.664 -3.664 -3.664) 6.346 5.621 ( -7.469 7.469 7.469) 12.937 5.621 ( -7.469 7.469 7.469) 12.937 5.990 ( 0.453 -0.453 -0.453) 0.785 5.990 ( 0.453 -0.453 -0.453) 0.785 6.023 ( -2.111 2.111 2.111) 3.656 6.216 ( 0.843 -0.843 -0.843) 1.460 6.216 ( 0.843 -0.843 -0.843) 1.460 6.901 ( -3.326 3.326 3.326) 5.762 6.901 ( -3.326 3.326 3.326) 5.762 7.094 ( 0.015 -0.015 -0.015) 0.027 7.158 ( -3.810 3.810 3.810) 6.599 7.158 ( -3.810 3.810 3.810) 6.599 7.710 ( 13.147 -13.147 -13.147) 22.772 7.847 ( 1.049 -1.049 -1.049) 1.817 7.847 ( 1.049 -1.049 -1.049) 1.817 7.966 ( 1.349 -1.349 -1.349) 2.336 7.966 ( 1.349 -1.349 -1.349) 2.336 8.400 ( -2.257 2.257 2.257) 3.910 8.637 ( -2.404 2.404 2.404) 4.163 9.162 ( 1.738 -1.738 -1.738) 3.010 9.162 ( 1.738 -1.738 -1.738) 3.010 9.401 ( 4.590 -4.590 -4.590) 7.950 10.388 ( 2.232 -2.232 -2.232) 3.865 10.388 ( 2.232 -2.232 -2.232) 3.865 10.463 ( 0.612 -0.612 -0.612) 1.059 10.463 ( 0.612 -0.612 -0.612) 1.059 10.471 ( -1.128 1.128 1.128) 1.953 10.685 ( -6.948 6.948 6.948) 12.034 10.863 ( 1.214 -1.214 -1.214) 2.103 12.215 ( 2.633 -2.633 -2.633) 4.561 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.159 ( -14.617 14.617 14.617) 25.317 1.159 ( -14.617 14.617 14.617) 25.317 2.603 ( -34.026 34.026 34.026) 58.934 2.606 ( -0.782 0.782 0.782) 1.355 2.702 ( -0.878 0.878 0.878) 1.520 2.702 ( -0.878 0.878 0.878) 1.520 3.749 ( 3.413 -3.413 -3.413) 5.912 3.749 ( 3.413 -3.413 -3.413) 5.912 3.844 ( -0.838 0.838 0.838) 1.451 3.844 ( -0.838 0.838 0.838) 1.451 4.006 ( -6.468 6.468 6.468) 11.202 5.225 ( 5.718 -5.718 -5.718) 9.905 5.842 ( -0.868 0.868 0.868) 1.503 5.842 ( -0.868 0.868 0.868) 1.503 5.983 ( -4.127 4.127 4.127) 7.148 5.983 ( -4.127 4.127 4.127) 7.148 6.118 ( -3.001 3.001 3.001) 5.197 6.269 ( -3.112 3.112 3.112) 5.390 6.269 ( -3.112 3.112 3.112) 5.390 6.990 ( -1.566 1.566 1.566) 2.712 6.990 ( -1.566 1.566 1.566) 2.712 7.093 ( 0.088 -0.088 -0.088) 0.153 7.143 ( 18.208 -18.208 -18.208) 31.537 7.355 ( -6.345 6.345 6.345) 10.991 7.355 ( -6.345 6.345 6.345) 10.991 7.787 ( 2.341 -2.341 -2.341) 4.055 7.787 ( 2.341 -2.341 -2.341) 4.055 7.939 ( -0.770 0.770 0.770) 1.334 7.939 ( -0.770 0.770 0.770) 1.334 8.406 ( 1.297 -1.297 -1.297) 2.247 8.730 ( -0.897 0.897 0.897) 1.553 9.059 ( 4.270 -4.270 -4.270) 7.396 9.059 ( 4.270 -4.270 -4.270) 7.396 9.305 ( -1.153 1.153 1.153) 1.998 10.304 ( 2.237 -2.237 -2.237) 3.874 10.304 ( 2.237 -2.237 -2.237) 3.874 10.418 ( 1.759 -1.759 -1.759) 3.047 10.418 ( 1.759 -1.759 -1.759) 3.047 10.465 ( 2.317 -2.317 -2.317) 4.014 10.813 ( 0.125 -0.125 -0.125) 0.216 10.993 ( -8.848 8.848 8.848) 15.326 12.081 ( 4.814 -4.814 -4.814) 8.338 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.623 ( -11.123 11.123 11.123) 19.266 1.623 ( -11.123 11.123 11.123) 19.266 2.632 ( -0.570 0.570 0.570) 0.987 2.640 ( 4.136 -4.136 -4.136) 7.163 2.640 ( 4.136 -4.136 -4.136) 7.163 3.638 ( 1.538 -1.538 -1.538) 2.663 3.638 ( 1.538 -1.538 -1.538) 2.663 3.714 ( -27.894 27.894 27.894) 48.314 3.939 ( -2.720 2.720 2.720) 4.711 3.939 ( -2.720 2.720 2.720) 4.711 4.205 ( -4.139 4.139 4.139) 7.169 5.015 ( 6.328 -6.328 -6.328) 10.960 5.787 ( 1.634 -1.634 -1.634) 2.830 5.787 ( 1.634 -1.634 -1.634) 2.830 6.186 ( -4.946 4.946 4.946) 8.566 6.186 ( -4.946 4.946 4.946) 8.566 6.215 ( -2.152 2.152 2.152) 3.727 6.373 ( -2.112 2.112 2.112) 3.658 6.373 ( -2.112 2.112 2.112) 3.658 6.488 ( 17.137 -17.137 -17.137) 29.682 7.021 ( -0.319 0.319 0.319) 0.553 7.021 ( -0.319 0.319 0.319) 0.553 7.088 ( 0.126 -0.126 -0.126) 0.217 7.513 ( -1.936 1.936 1.936) 3.353 7.513 ( -1.936 1.936 1.936) 3.353 7.705 ( 1.811 -1.811 -1.811) 3.138 7.705 ( 1.811 -1.811 -1.811) 3.138 8.082 ( -7.191 7.191 7.191) 12.454 8.082 ( -7.191 7.191 7.191) 12.454 8.333 ( 2.443 -2.443 -2.443) 4.231 8.687 ( 1.844 -1.844 -1.844) 3.194 8.855 ( 7.040 -7.040 -7.040) 12.194 8.855 ( 7.040 -7.040 -7.040) 12.194 9.499 ( -8.054 8.054 8.054) 13.949 10.245 ( 1.019 -1.019 -1.019) 1.764 10.245 ( 1.019 -1.019 -1.019) 1.764 10.297 ( 6.518 -6.518 -6.518) 11.290 10.352 ( 1.714 -1.714 -1.714) 2.969 10.352 ( 1.714 -1.714 -1.714) 2.969 10.834 ( -0.952 0.952 0.952) 1.649 11.306 ( -8.453 8.453 8.453) 14.642 11.883 ( 6.237 -6.237 -6.237) 10.803 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.858 ( -0.000 0.000 0.000) 0.000 1.858 ( -0.000 0.000 0.000) 0.000 2.522 ( -0.000 0.000 0.000) 0.000 2.522 ( -0.000 0.000 0.000) 0.000 2.642 ( -0.000 0.000 0.000) 0.000 3.618 ( -0.000 0.000 0.000) 0.000 3.618 ( -0.000 0.000 0.000) 0.000 3.992 ( -0.000 0.000 0.000) 0.000 3.992 ( -0.000 0.000 0.000) 0.000 4.251 ( -0.000 0.000 0.000) 0.000 4.425 ( 0.000 -0.000 -0.000) 0.000 4.773 ( -0.000 0.000 0.000) 0.000 5.758 ( -0.000 0.000 0.000) 0.000 5.758 ( -0.000 0.000 0.000) 0.000 6.128 ( -0.000 0.000 0.000) 0.000 6.255 ( -0.000 0.000 0.000) 0.000 6.283 ( -0.000 0.000 0.000) 0.000 6.283 ( -0.000 0.000 0.000) 0.000 6.405 ( -0.000 0.000 0.000) 0.000 6.405 ( -0.000 0.000 0.000) 0.000 7.024 ( -0.000 0.000 0.000) 0.000 7.024 ( -0.000 0.000 0.000) 0.000 7.086 ( -0.000 0.000 0.000) 0.000 7.534 ( -0.000 0.000 0.000) 0.000 7.534 ( -0.000 0.000 0.000) 0.000 7.673 ( -0.000 0.000 0.000) 0.000 7.673 ( -0.000 0.000 0.000) 0.000 8.279 ( 0.000 -0.000 -0.000) 0.000 8.294 ( -0.000 0.000 0.000) 0.000 8.294 ( -0.000 0.000 0.000) 0.000 8.653 ( -0.000 0.000 0.000) 0.000 8.657 ( -0.000 0.000 0.000) 0.000 8.657 ( -0.000 0.000 0.000) 0.000 9.708 ( -0.000 0.000 0.000) 0.000 10.120 ( -0.000 0.000 0.000) 0.000 10.229 ( -0.000 0.000 0.000) 0.000 10.229 ( -0.000 0.000 0.000) 0.000 10.317 ( -0.000 0.000 0.000) 0.000 10.317 ( -0.000 0.000 0.000) 0.000 10.854 ( -0.000 0.000 0.000) 0.000 11.529 ( -0.000 0.000 0.000) 0.000 11.699 ( -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.775 ( -0.000 0.000 31.634) 31.634 0.775 ( -0.000 0.000 31.634) 31.634 1.457 ( -0.000 0.000 60.000) 60.000 2.605 ( -0.000 0.000 2.327) 2.327 2.605 ( -0.000 0.000 2.327) 2.327 2.660 ( -0.000 0.000 7.205) 7.205 3.743 ( -0.000 0.000 4.137) 4.137 3.743 ( -0.000 0.000 4.137) 4.137 3.823 ( -0.000 0.000 8.839) 8.839 3.885 ( 0.000 -0.000 -15.407) 15.407 4.102 ( 0.000 -0.000 -3.668) 3.668 5.443 ( 0.000 -0.000 -1.701) 1.701 5.443 ( 0.000 -0.000 -1.701) 1.701 5.748 ( -0.000 0.000 17.065) 17.065 5.996 ( -0.000 0.000 1.000) 1.000 6.033 ( -0.000 0.000 4.107) 4.107 6.033 ( -0.000 0.000 4.107) 4.107 6.252 ( 0.000 -0.000 -0.675) 0.675 6.298 ( -0.000 0.000 2.956) 2.956 6.881 ( -0.000 0.000 3.749) 3.749 6.881 ( -0.000 0.000 3.749) 3.749 7.140 ( -0.000 0.000 3.741) 3.741 7.161 ( -0.000 0.000 6.528) 6.528 7.161 ( -0.000 0.000 6.528) 6.528 7.742 ( 0.000 -0.000 -16.098) 16.098 7.830 ( 0.000 -0.000 -3.205) 3.205 7.851 ( 0.000 -0.000 -1.255) 1.255 7.893 ( 0.000 -0.000 -7.891) 7.891 7.893 ( 0.000 -0.000 -7.891) 7.891 8.473 ( 0.000 -0.000 -12.792) 12.792 8.475 ( -0.000 0.000 10.716) 10.716 9.237 ( -0.000 0.000 3.115) 3.115 9.237 ( -0.000 0.000 3.115) 3.115 9.349 ( 0.000 -0.000 -7.686) 7.686 10.342 ( 0.000 -0.000 -5.236) 5.236 10.342 ( 0.000 -0.000 -5.236) 5.236 10.490 ( 0.000 -0.000 -0.605) 0.605 10.490 ( 0.000 -0.000 -0.605) 0.605 10.503 ( -0.000 0.000 4.914) 4.914 10.692 ( -0.000 0.000 8.681) 8.681 10.852 ( 0.000 -0.000 -2.840) 2.840 12.170 ( 0.000 -0.000 -7.624) 7.624 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.184 ( -4.194 4.194 29.329) 29.923 1.211 ( -5.969 5.969 26.636) 27.942 2.370 ( -16.983 16.983 38.686) 45.536 2.625 ( 0.435 -0.435 2.098) 2.186 2.707 ( -6.119 6.119 11.398) 14.311 2.765 ( 0.128 -0.128 7.954) 7.956 3.676 ( 2.453 -2.453 -10.158) 10.734 3.811 ( -0.353 0.353 4.968) 4.994 3.834 ( -1.315 1.315 5.403) 5.714 3.948 ( 6.662 -6.662 -3.964) 10.221 3.987 ( -3.133 3.133 10.683) 11.565 5.336 ( 6.072 -6.072 -1.914) 8.798 5.571 ( -11.110 11.110 -2.108) 15.853 5.972 ( 2.670 -2.670 6.819) 7.795 6.001 ( 2.188 -2.188 1.252) 3.338 6.047 ( -1.949 1.949 9.009) 9.421 6.085 ( -1.254 1.254 2.962) 3.453 6.268 ( -1.846 1.846 2.495) 3.611 6.290 ( 1.428 -1.428 6.058) 6.386 6.941 ( -1.646 1.646 1.651) 2.853 7.030 ( -4.683 4.683 3.478) 7.481 7.147 ( 2.257 -2.257 4.753) 5.725 7.257 ( -1.558 1.558 7.296) 7.621 7.339 ( 13.712 -13.712 -16.130) 25.223 7.341 ( -4.572 4.572 10.194) 12.072 7.758 ( 0.812 -0.812 -7.918) 8.001 7.790 ( 0.073 -0.073 -7.370) 7.370 7.828 ( -0.314 0.314 -3.424) 3.453 7.857 ( -3.302 3.302 -7.689) 8.996 8.367 ( -4.839 4.839 -16.473) 17.838 8.654 ( -3.521 3.521 10.722) 11.822 9.127 ( 8.557 -8.557 1.684) 12.218 9.227 ( 3.874 -3.874 2.305) 5.944 9.297 ( 0.794 -0.794 -1.225) 1.661 10.276 ( 0.448 -0.448 -4.482) 4.527 10.323 ( -2.387 2.387 -5.030) 6.058 10.411 ( 3.680 -3.680 -0.802) 5.265 10.449 ( 1.643 -1.643 -2.654) 3.527 10.544 ( 2.292 -2.292 2.406) 4.036 10.815 ( 0.229 -0.229 -0.097) 0.338 10.876 ( -7.279 7.279 5.352) 11.602 12.054 ( 1.006 -1.006 -10.369) 10.466 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.633 ( -5.172 5.172 26.277) 27.276 1.637 ( -6.172 6.172 19.776) 21.616 2.628 ( 0.721 -0.721 -0.042) 1.021 2.645 ( -0.917 0.917 -1.268) 1.814 2.785 ( 5.301 -5.301 5.484) 9.289 3.465 ( -10.797 10.797 17.932) 23.552 3.585 ( -11.571 11.571 10.566) 19.478 3.709 ( 5.016 -5.016 -3.207) 7.785 3.937 ( -1.624 1.624 4.088) 4.689 3.947 ( -0.537 0.537 9.363) 9.394 4.172 ( -3.080 3.080 6.685) 7.978 5.153 ( 7.701 -7.701 -0.852) 10.923 5.825 ( -7.195 7.195 1.427) 10.274 5.882 ( 5.598 -5.598 5.152) 9.445 5.948 ( -1.321 1.321 -1.396) 2.333 6.170 ( -3.056 3.056 1.671) 4.634 6.262 ( -4.392 4.392 4.913) 7.919 6.334 ( 0.833 -0.833 2.432) 2.702 6.366 ( -2.389 2.389 3.172) 4.635 6.712 ( 17.422 -17.422 -15.049) 28.871 6.989 ( -1.413 1.413 0.466) 2.052 7.153 ( 2.453 -2.453 5.692) 6.666 7.160 ( 3.413 -3.413 7.702) 9.090 7.404 ( -4.971 4.971 -1.338) 7.156 7.510 ( -1.002 1.002 2.805) 3.143 7.629 ( -1.255 1.255 -10.778) 10.923 7.735 ( 1.098 -1.098 -1.717) 2.315 7.863 ( -7.864 7.864 -0.702) 11.143 7.917 ( -8.461 8.461 -2.597) 12.244 8.310 ( -4.888 4.888 -13.119) 14.828 8.767 ( 6.693 -6.693 0.611) 9.485 8.922 ( 6.912 -6.912 8.455) 12.925 9.092 ( 8.547 -8.547 -0.713) 12.108 9.382 ( -6.266 6.266 5.054) 10.202 10.227 ( 0.036 -0.036 -2.340) 2.341 10.293 ( 3.210 -3.210 -2.475) 5.171 10.324 ( -0.010 0.010 -3.966) 3.966 10.367 ( 1.771 -1.771 -3.387) 4.212 10.447 ( 5.645 -5.645 0.235) 7.986 10.840 ( -0.158 0.158 3.591) 3.598 11.140 ( -10.460 10.460 2.155) 14.949 11.879 ( 2.638 -2.638 -11.477) 12.068 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.906 ( -0.267 0.267 8.009) 8.018 1.995 ( 0.539 -0.539 21.085) 21.098 2.567 ( 2.966 -2.966 -0.228) 4.201 2.590 ( 3.283 -3.283 1.496) 4.878 2.713 ( 4.197 -4.197 4.818) 7.645 3.486 ( -4.390 4.390 -8.883) 10.838 3.612 ( 0.836 -0.836 -2.661) 2.911 3.991 ( -0.172 0.172 0.321) 0.403 4.009 ( -0.629 0.629 4.111) 4.207 4.201 ( -2.931 2.931 2.005) 4.604 4.459 ( -11.109 11.109 25.346) 29.820 4.909 ( 12.082 -12.082 -3.268) 17.396 5.823 ( 3.749 -3.749 2.782) 5.987 5.872 ( 3.285 -3.285 9.882) 10.919 6.135 ( 5.538 -5.538 -10.034) 12.729 6.136 ( -9.242 9.242 -0.886) 13.100 6.245 ( -1.944 1.944 0.593) 2.812 6.305 ( 3.716 -3.716 -2.592) 5.860 6.418 ( 0.279 -0.279 1.291) 1.350 6.420 ( -0.052 0.052 0.436) 0.442 7.022 ( -1.040 1.040 0.445) 1.536 7.141 ( 4.944 -4.944 6.700) 9.684 7.167 ( 2.891 -2.891 7.268) 8.339 7.387 ( -3.836 3.836 -13.151) 14.226 7.522 ( -0.813 0.813 -0.584) 1.290 7.626 ( -3.181 3.181 -1.910) 4.888 7.675 ( 1.376 -1.376 -2.672) 3.305 8.136 ( -11.016 11.016 3.620) 15.995 8.178 ( -5.243 5.243 -0.101) 7.415 8.235 ( -6.975 6.975 -14.185) 17.278 8.511 ( 6.372 -6.372 0.014) 9.011 8.813 ( 11.647 -11.647 -4.655) 17.117 8.971 ( 5.176 -5.176 15.878) 17.484 9.607 ( -5.667 5.667 0.851) 8.059 10.140 ( 3.043 -3.043 -3.383) 5.474 10.218 ( -0.562 0.562 -0.602) 0.997 10.304 ( 0.262 -0.262 0.448) 0.581 10.309 ( 0.165 -0.165 -1.722) 1.738 10.360 ( 3.699 -3.699 4.003) 6.588 10.875 ( 0.954 -0.954 3.018) 3.305 11.383 ( -9.100 9.100 -3.942) 13.459 11.686 ( 2.114 -2.114 -8.071) 8.607 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.765 ( 11.414 -11.414 -5.586) 17.080 1.972 ( 15.219 -15.219 8.486) 23.135 2.595 ( -1.850 1.850 4.099) 4.862 2.653 ( -1.951 1.951 8.539) 8.974 2.692 ( 2.018 -2.018 3.532) 4.541 3.496 ( -6.115 6.115 -9.739) 13.024 3.582 ( -0.961 0.961 -2.349) 2.714 3.951 ( 1.977 -1.977 -2.796) 3.954 4.017 ( 3.276 -3.276 2.909) 5.470 4.137 ( 15.249 -15.249 -7.457) 22.818 4.276 ( 14.368 -14.368 -6.255) 21.260 5.002 ( -5.614 5.614 12.074) 14.451 5.787 ( 1.179 -1.179 1.812) 2.463 5.881 ( 2.829 -2.829 7.014) 8.075 6.124 ( 5.213 -5.213 -8.716) 11.416 6.220 ( 0.581 -0.581 -1.536) 1.742 6.293 ( -12.641 12.641 13.513) 22.410 6.309 ( -1.423 1.423 1.014) 2.253 6.383 ( 2.459 -2.459 -1.214) 3.684 6.408 ( 0.115 -0.115 -1.476) 1.484 7.048 ( -0.591 0.591 0.553) 1.002 7.101 ( 4.099 -4.099 5.334) 7.877 7.181 ( 3.657 -3.657 7.928) 9.466 7.363 ( -7.612 7.612 -12.997) 16.877 7.530 ( 1.185 -1.185 -1.266) 2.101 7.642 ( -2.337 2.337 -1.766) 3.747 7.685 ( -1.878 1.878 0.478) 2.698 7.889 ( 4.034 -4.034 -19.924) 20.724 8.296 ( 6.426 -6.426 0.310) 9.093 8.431 ( 0.741 -0.741 7.271) 7.346 8.595 ( -5.685 5.685 -4.445) 9.186 8.605 ( -9.446 9.446 4.923) 14.237 9.030 ( 3.683 -3.683 12.071) 13.146 9.518 ( 4.689 -4.689 -11.865) 13.593 10.210 ( -3.914 3.914 6.336) 8.413 10.235 ( -1.169 1.169 0.337) 1.687 10.322 ( -1.601 1.601 0.392) 2.297 10.329 ( -1.494 1.494 1.723) 2.727 10.359 ( 1.641 -1.641 7.425) 7.780 10.861 ( 2.005 -2.005 0.737) 2.930 11.318 ( 3.037 -3.037 -13.427) 14.097 11.747 ( -7.993 7.993 1.089) 11.356 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.354 ( 15.714 -15.714 -6.895) 23.268 1.601 ( 20.797 -20.797 3.505) 29.619 2.640 ( 0.837 -0.837 1.617) 2.004 2.691 ( 0.915 -0.915 -0.067) 1.295 2.696 ( 4.118 -4.118 -3.556) 6.823 3.245 ( 33.519 -33.519 -5.721) 47.746 3.629 ( -4.680 4.680 0.001) 6.618 3.643 ( -7.219 7.219 -3.750) 10.877 3.854 ( 3.064 -3.064 -2.625) 5.066 3.955 ( 4.615 -4.615 3.134) 7.240 4.098 ( 5.287 -5.287 -4.130) 8.542 5.230 ( -3.891 3.891 10.276) 11.656 5.777 ( 5.900 -5.900 -11.796) 14.449 5.822 ( -2.503 2.503 1.669) 3.913 6.005 ( 1.279 -1.279 5.517) 5.806 6.146 ( 3.089 -3.089 -2.623) 5.096 6.229 ( 8.309 -8.309 1.002) 11.793 6.314 ( 2.722 -2.722 -1.246) 4.046 6.315 ( 2.068 -2.068 -3.209) 4.342 6.863 ( -14.556 14.556 10.662) 23.183 7.058 ( 0.488 -0.488 0.567) 0.893 7.099 ( 0.785 -0.785 9.597) 9.661 7.173 ( 4.236 -4.236 6.350) 8.730 7.395 ( -1.404 1.404 -7.650) 7.904 7.400 ( 5.383 -5.383 -6.345) 9.910 7.602 ( -5.197 5.197 -15.367) 17.034 7.727 ( -3.790 3.790 0.836) 5.425 7.777 ( -2.452 2.452 -0.671) 3.533 8.076 ( 6.898 -6.898 0.169) 9.757 8.491 ( 0.459 -0.459 6.673) 6.704 8.759 ( 3.058 -3.058 1.327) 4.523 8.807 ( -10.904 10.904 -1.880) 15.535 9.114 ( -3.371 3.371 4.580) 6.611 9.306 ( 1.974 -1.974 -5.158) 5.865 10.288 ( -2.418 2.418 1.415) 3.700 10.309 ( -0.385 0.385 4.402) 4.435 10.371 ( -1.920 1.920 0.191) 2.722 10.376 ( -1.437 1.437 -0.403) 2.072 10.492 ( -2.135 2.135 7.781) 8.346 10.817 ( 1.070 -1.070 -0.487) 1.590 11.062 ( 6.205 -6.205 -9.617) 13.019 11.953 ( -7.956 7.956 0.531) 11.264 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.903 ( 17.979 -17.979 0.000) 25.426 1.103 ( 22.750 -22.750 0.000) 32.174 2.089 ( 39.055 -39.055 0.000) 55.232 2.630 ( 1.587 -1.587 0.000) 2.245 2.631 ( 2.201 -2.201 0.000) 3.112 2.742 ( 7.775 -7.775 0.000) 10.996 3.759 ( -0.186 0.186 0.000) 0.262 3.763 ( 2.825 -2.825 0.000) 3.995 3.799 ( -8.927 8.927 0.000) 12.625 3.916 ( 6.959 -6.959 0.000) 9.842 3.955 ( -4.248 4.248 0.000) 6.007 5.414 ( -3.253 3.253 0.000) 4.601 5.528 ( 4.155 -4.155 0.000) 5.876 5.932 ( -4.767 4.767 0.000) 6.741 5.951 ( 13.084 -13.084 0.000) 18.504 6.017 ( 1.337 -1.337 0.000) 1.891 6.067 ( 3.580 -3.580 0.000) 5.063 6.222 ( 3.441 -3.441 0.000) 4.867 6.271 ( 0.561 -0.561 0.000) 0.794 6.946 ( 3.744 -3.744 0.000) 5.294 7.017 ( 4.037 -4.037 0.000) 5.710 7.130 ( 2.466 -2.466 0.000) 3.488 7.210 ( 5.052 -5.052 0.000) 7.144 7.246 ( 5.358 -5.358 0.000) 7.577 7.458 ( -15.565 15.565 0.000) 22.013 7.748 ( -10.841 10.841 0.000) 15.331 7.807 ( -2.479 2.479 0.000) 3.505 7.826 ( -1.705 1.705 0.000) 2.411 7.998 ( 1.184 -1.184 0.000) 1.675 8.566 ( 7.979 -7.979 0.000) 11.284 8.573 ( -1.518 1.518 0.000) 2.146 9.016 ( -7.597 7.597 0.000) 10.743 9.221 ( -1.384 1.384 0.000) 1.958 9.311 ( -3.429 3.429 0.000) 4.849 10.366 ( -0.828 0.828 0.000) 1.172 10.370 ( -3.160 3.160 0.000) 4.469 10.391 ( -1.809 1.809 0.000) 2.559 10.409 ( -1.296 1.296 0.000) 1.833 10.549 ( 1.131 -1.131 0.000) 1.599 10.827 ( 8.145 -8.145 0.000) 11.519 10.828 ( -1.710 1.710 0.000) 2.418 12.121 ( -5.832 5.832 0.000) 8.248 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.461 ( -0.000 0.000 25.643) 25.643 1.461 ( -0.000 0.000 25.643) 25.643 2.654 ( -0.000 0.000 1.466) 1.466 2.654 ( -0.000 0.000 1.466) 1.466 2.786 ( -0.000 0.000 51.175) 51.175 2.891 ( -0.000 0.000 11.810) 11.810 3.649 ( 0.000 -0.000 -2.239) 2.239 3.876 ( -0.000 0.000 6.392) 6.392 3.876 ( -0.000 0.000 6.392) 6.392 3.974 ( 0.000 -0.000 -7.132) 7.132 4.132 ( -0.000 0.000 17.347) 17.347 5.403 ( 0.000 -0.000 -1.229) 1.229 5.403 ( 0.000 -0.000 -1.229) 1.229 6.023 ( -0.000 0.000 3.564) 3.564 6.030 ( -0.000 0.000 1.874) 1.874 6.168 ( -0.000 0.000 6.923) 6.923 6.168 ( -0.000 0.000 6.923) 6.923 6.229 ( 0.000 -0.000 -1.313) 1.313 6.379 ( -0.000 0.000 3.120) 3.120 6.942 ( -0.000 0.000 1.347) 1.347 6.942 ( -0.000 0.000 1.347) 1.347 7.261 ( -0.000 0.000 6.266) 6.266 7.310 ( 0.000 -0.000 -20.212) 20.212 7.417 ( -0.000 0.000 13.807) 13.807 7.417 ( -0.000 0.000 13.807) 13.807 7.665 ( 0.000 -0.000 -10.118) 10.118 7.665 ( 0.000 -0.000 -10.118) 10.118 7.712 ( 0.000 -0.000 -6.569) 6.569 7.804 ( 0.000 -0.000 -2.837) 2.837 8.001 ( 0.000 -0.000 -24.193) 24.193 8.803 ( -0.000 0.000 18.073) 18.073 9.292 ( -0.000 0.000 0.638) 0.638 9.292 ( -0.000 0.000 0.638) 0.638 9.307 ( -0.000 0.000 3.973) 3.973 10.230 ( 0.000 -0.000 -3.682) 3.682 10.230 ( 0.000 -0.000 -3.682) 3.682 10.425 ( 0.000 -0.000 -4.581) 4.581 10.425 ( 0.000 -0.000 -4.581) 4.581 10.569 ( 0.000 -0.000 -3.526) 3.526 10.822 ( -0.000 0.000 0.600) 0.600 10.846 ( -0.000 0.000 6.105) 6.105 11.927 ( 0.000 -0.000 -12.103) 12.103 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.771 ( -2.783 2.783 19.492) 19.885 1.825 ( -6.192 6.192 23.088) 24.693 2.643 ( 1.087 -1.087 2.780) 3.177 2.656 ( 0.984 -0.984 0.833) 1.622 2.997 ( 3.648 -3.648 11.318) 12.438 3.497 ( -10.004 10.004 26.358) 29.915 3.574 ( 4.097 -4.097 8.514) 10.298 3.787 ( 6.142 -6.142 -7.296) 11.344 3.960 ( -0.728 0.728 4.275) 4.397 4.039 ( -5.540 5.540 11.763) 14.133 4.307 ( 4.020 -4.020 17.313) 18.223 5.312 ( 5.736 -5.736 -0.035) 8.113 5.543 ( -11.245 11.245 -0.067) 15.902 6.042 ( 2.520 -2.520 2.132) 4.153 6.075 ( -0.619 0.619 -0.355) 0.945 6.150 ( 0.661 -0.661 2.085) 2.284 6.174 ( 1.396 -1.396 2.916) 3.521 6.329 ( -3.421 3.421 2.816) 5.598 6.402 ( 0.802 -0.802 2.260) 2.529 6.906 ( 11.915 -11.915 -15.232) 22.715 6.964 ( -0.953 0.953 0.355) 1.394 7.090 ( -8.639 8.639 -2.034) 12.385 7.303 ( 2.567 -2.567 7.578) 8.403 7.404 ( 3.995 -3.995 -13.653) 14.776 7.509 ( 0.119 -0.119 -4.119) 4.122 7.522 ( 3.371 -3.371 4.223) 6.368 7.695 ( -4.916 4.916 7.998) 10.598 7.730 ( -4.714 4.714 -1.988) 6.957 7.757 ( 0.115 -0.115 -3.080) 3.085 7.925 ( -10.771 10.771 -14.848) 21.272 8.985 ( 6.185 -6.185 10.828) 13.920 9.207 ( 5.038 -5.038 8.565) 11.141 9.232 ( 4.583 -4.583 -2.163) 6.833 9.369 ( -0.679 0.679 6.896) 6.963 10.198 ( -0.228 0.228 -2.033) 2.058 10.235 ( -2.739 2.739 -2.348) 4.530 10.331 ( 2.788 -2.788 -5.254) 6.569 10.351 ( 1.044 -1.044 -4.900) 5.117 10.489 ( 0.766 -0.766 -6.570) 6.659 10.882 ( -6.667 6.667 -5.069) 10.705 10.946 ( -0.332 0.332 9.628) 9.640 11.771 ( 0.905 -0.905 -12.447) 12.513 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.006 ( -0.949 0.949 10.074) 10.163 2.262 ( -6.101 6.101 24.191) 25.683 2.630 ( 1.887 -1.887 1.267) 2.954 2.651 ( 1.671 -1.671 2.291) 3.291 2.953 ( 9.096 -9.096 7.631) 14.957 3.361 ( 5.240 -5.240 -8.596) 11.349 3.600 ( 2.230 -2.230 -5.464) 6.309 3.978 ( -5.894 5.894 7.835) 11.439 3.998 ( 0.296 -0.296 0.828) 0.928 4.316 ( 5.302 -5.302 6.725) 10.073 4.503 ( -9.699 9.699 27.790) 30.991 5.169 ( 8.574 -8.574 2.453) 12.371 5.856 ( -12.902 12.902 -0.069) 18.246 5.972 ( 4.354 -4.354 3.929) 7.305 6.068 ( 2.481 -2.481 6.589) 7.465 6.122 ( 2.777 -2.777 -8.574) 9.431 6.205 ( -2.220 2.220 1.219) 3.369 6.370 ( 2.667 -2.667 -1.230) 3.967 6.404 ( -1.268 1.268 0.284) 1.815 6.487 ( 8.301 -8.301 -5.848) 13.116 6.994 ( -1.391 1.391 -0.017) 1.967 7.120 ( -0.677 0.677 -16.400) 16.428 7.298 ( -1.841 1.841 0.518) 2.654 7.336 ( 2.503 -2.503 8.444) 9.156 7.472 ( -1.500 1.500 -3.280) 3.906 7.508 ( -2.641 2.641 -1.008) 3.869 7.670 ( 1.631 -1.631 -4.465) 5.026 7.892 ( -9.116 9.116 -3.383) 13.328 7.970 ( -7.673 7.673 7.729) 13.322 8.024 ( -6.856 6.856 -2.703) 10.066 8.730 ( 12.197 -12.197 -1.590) 17.322 9.017 ( 9.918 -9.918 -4.946) 14.873 9.277 ( 5.365 -5.365 14.344) 16.226 9.543 ( -3.699 3.699 7.359) 9.029 10.179 ( 3.335 -3.335 -3.523) 5.886 10.192 ( -0.723 0.723 -1.106) 1.506 10.284 ( -1.756 1.756 0.308) 2.503 10.287 ( 0.196 -0.196 -2.557) 2.572 10.420 ( 0.054 -0.054 -2.857) 2.858 10.963 ( -2.392 2.392 -0.509) 3.420 11.085 ( -6.021 6.021 -0.532) 8.532 11.607 ( 0.763 -0.763 -10.205) 10.262 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.982 ( 8.407 -8.407 0.172) 11.890 2.477 ( 14.746 -14.746 13.982) 25.108 2.627 ( 0.358 -0.358 3.063) 3.104 2.705 ( -4.438 4.438 9.832) 11.665 2.823 ( 6.122 -6.122 3.370) 9.291 3.182 ( -5.464 5.464 -16.204) 17.952 3.538 ( -0.320 0.320 -2.473) 2.514 3.969 ( 1.656 -1.656 -1.232) 2.646 4.110 ( -0.708 0.708 3.404) 3.549 4.227 ( 5.182 -5.182 1.332) 7.449 4.784 ( 21.837 -21.837 1.111) 30.903 4.973 ( -5.470 5.470 6.139) 9.876 5.866 ( 3.534 -3.534 0.547) 5.028 6.015 ( 0.768 -0.768 4.475) 4.605 6.153 ( 0.500 -0.500 0.337) 0.784 6.171 ( -7.908 7.908 2.988) 11.575 6.246 ( -0.767 0.767 -0.528) 1.207 6.282 ( 0.028 -0.028 6.310) 6.310 6.384 ( 0.045 -0.045 0.969) 0.971 6.407 ( 0.323 -0.323 -0.958) 1.062 6.940 ( -4.078 4.078 -20.615) 21.407 7.027 ( -1.306 1.306 0.059) 1.848 7.303 ( 3.040 -3.040 4.241) 6.039 7.373 ( 3.367 -3.367 8.400) 9.656 7.511 ( -3.040 3.040 -0.242) 4.306 7.572 ( 1.044 -1.044 -5.597) 5.789 7.607 ( -4.790 4.790 -0.166) 6.777 7.836 ( 4.700 -4.700 -9.314) 11.442 8.239 ( -9.261 9.261 4.103) 13.725 8.337 ( -14.933 14.933 4.974) 21.696 8.538 ( 3.351 -3.351 0.836) 4.812 8.670 ( 13.265 -13.265 -5.527) 19.557 9.285 ( 6.006 -6.006 10.301) 13.351 9.511 ( 5.400 -5.400 -8.351) 11.316 10.203 ( -1.225 1.225 -0.614) 1.838 10.212 ( -3.051 3.051 7.231) 8.421 10.288 ( -1.347 1.347 -0.113) 1.909 10.319 ( -0.468 0.468 0.772) 1.017 10.425 ( -1.486 1.486 1.073) 2.359 10.975 ( 3.629 -3.629 4.414) 6.769 11.134 ( -3.842 3.842 -12.067) 13.234 11.576 ( -5.448 5.448 -2.212) 8.016 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.687 ( 14.729 -14.729 0.000) 20.830 2.119 ( 19.993 -19.993 0.000) 28.274 2.652 ( -0.399 0.399 0.000) 0.565 2.745 ( 2.812 -2.812 0.000) 3.977 2.771 ( 2.778 -2.778 0.000) 3.929 3.337 ( -12.680 12.680 0.000) 17.932 3.548 ( -1.923 1.923 0.000) 2.719 3.908 ( 2.633 -2.633 0.000) 3.723 4.028 ( 26.498 -26.498 0.000) 37.474 4.102 ( 5.258 -5.258 0.000) 7.435 4.170 ( 8.862 -8.862 0.000) 12.533 5.163 ( -6.395 6.395 0.000) 9.044 5.812 ( 1.018 -1.018 0.000) 1.440 5.933 ( 10.756 -10.756 0.000) 15.211 6.078 ( 0.493 -0.493 0.000) 0.697 6.202 ( 2.527 -2.527 0.000) 3.574 6.317 ( 0.693 -0.693 0.000) 0.980 6.321 ( -2.142 2.142 0.000) 3.029 6.367 ( 3.061 -3.061 0.000) 4.329 6.645 ( -11.265 11.265 0.000) 15.932 6.990 ( -14.710 14.710 0.000) 20.803 7.053 ( -0.822 0.822 0.000) 1.163 7.252 ( 3.863 -3.863 0.000) 5.463 7.341 ( 4.607 -4.607 0.000) 6.515 7.460 ( 3.414 -3.414 0.000) 4.828 7.609 ( 7.474 -7.474 0.000) 10.570 7.628 ( -4.814 4.814 0.000) 6.808 7.706 ( -3.509 3.509 0.000) 4.962 8.306 ( 12.688 -12.688 0.000) 17.943 8.520 ( -0.218 0.218 0.000) 0.309 8.521 ( -11.719 11.719 0.000) 16.574 8.711 ( -11.442 11.442 0.000) 16.181 9.187 ( 8.783 -8.783 0.000) 12.421 9.311 ( 2.443 -2.443 0.000) 3.455 10.239 ( -2.061 2.061 0.000) 2.915 10.328 ( -0.461 0.461 0.000) 0.652 10.329 ( -1.862 1.862 0.000) 2.633 10.337 ( -2.339 2.339 0.000) 3.308 10.496 ( -2.444 2.444 0.000) 3.457 10.886 ( 4.969 -4.969 0.000) 7.028 11.081 ( 1.037 -1.037 0.000) 1.467 11.750 ( -8.879 8.879 0.000) 12.556 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.941 ( -0.000 0.000 14.016) 14.016 1.941 ( -0.000 0.000 14.016) 14.016 2.683 ( -0.000 0.000 1.349) 1.349 2.683 ( -0.000 0.000 1.349) 1.349 3.193 ( -0.000 0.000 13.278) 13.278 3.763 ( -0.000 0.000 28.111) 28.111 3.769 ( 0.000 -0.000 -10.166) 10.166 3.786 ( -0.000 0.000 11.864) 11.864 3.999 ( -0.000 0.000 3.381) 3.381 3.999 ( -0.000 0.000 3.381) 3.381 4.654 ( -0.000 0.000 27.398) 27.398 5.399 ( -0.000 0.000 0.785) 0.785 5.399 ( -0.000 0.000 0.785) 0.785 5.884 ( 0.000 -0.000 -14.754) 14.754 6.081 ( -0.000 0.000 2.393) 2.393 6.190 ( 0.000 -0.000 -1.938) 1.938 6.330 ( -0.000 0.000 5.965) 5.965 6.330 ( -0.000 0.000 5.965) 5.965 6.403 ( 0.000 -0.000 -1.201) 1.201 6.810 ( 0.000 -0.000 -20.813) 20.813 6.953 ( 0.000 -0.000 -0.279) 0.279 6.953 ( 0.000 -0.000 -0.279) 0.279 7.416 ( 0.000 -0.000 -7.647) 7.647 7.416 ( 0.000 -0.000 -7.647) 7.647 7.422 ( -0.000 0.000 7.076) 7.076 7.517 ( 0.000 -0.000 -13.275) 13.275 7.542 ( 0.000 -0.000 -7.212) 7.212 7.715 ( 0.000 -0.000 -4.700) 4.700 7.785 ( -0.000 0.000 13.272) 13.272 7.785 ( -0.000 0.000 13.272) 13.272 9.255 ( 0.000 -0.000 -3.188) 3.188 9.255 ( 0.000 -0.000 -3.188) 3.188 9.309 ( -0.000 0.000 22.595) 22.595 9.482 ( -0.000 0.000 9.590) 9.590 10.174 ( 0.000 -0.000 -1.447) 1.447 10.174 ( 0.000 -0.000 -1.447) 1.447 10.305 ( 0.000 -0.000 -4.505) 4.505 10.305 ( 0.000 -0.000 -4.505) 4.505 10.381 ( 0.000 -0.000 -9.159) 9.159 10.676 ( 0.000 -0.000 -12.737) 12.737 11.091 ( -0.000 0.000 12.224) 12.224 11.641 ( 0.000 -0.000 -11.549) 11.549 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.080 ( -1.096 1.096 6.318) 6.505 2.196 ( -10.329 10.329 7.470) 16.407 2.684 ( 1.186 -1.186 1.293) 2.118 2.722 ( -1.388 1.388 3.372) 3.901 3.270 ( 7.286 -7.286 10.809) 14.933 3.581 ( 3.170 -3.170 -9.280) 10.306 3.594 ( 16.965 -16.965 1.170) 24.020 3.991 ( -2.102 2.102 8.970) 9.449 4.021 ( 0.544 -0.544 0.933) 1.209 4.321 ( -10.665 10.665 7.185) 16.707 4.835 ( 10.208 -10.208 21.496) 25.894 5.334 ( 3.170 -3.170 1.966) 4.895 5.558 ( -11.289 11.289 0.805) 15.985 5.863 ( -10.002 10.002 -12.704) 19.012 6.093 ( 2.467 -2.467 1.735) 3.897 6.169 ( -1.337 1.337 -0.231) 1.905 6.282 ( 5.830 -5.830 4.120) 9.217 6.394 ( -0.443 0.443 1.998) 2.094 6.408 ( 1.111 -1.111 0.001) 1.571 6.538 ( 4.050 -4.050 -13.592) 14.750 6.961 ( -1.085 1.085 -0.409) 1.588 7.060 ( -3.162 3.162 -0.664) 4.520 7.111 ( 3.725 -3.725 -6.806) 8.606 7.364 ( -1.597 1.597 -3.379) 4.064 7.458 ( -0.937 0.937 -4.313) 4.512 7.491 ( 1.125 -1.125 6.841) 7.024 7.642 ( 0.992 -0.992 -5.581) 5.754 7.675 ( -9.758 9.758 -3.224) 14.172 7.929 ( -1.812 1.812 6.848) 7.312 7.948 ( -2.810 2.810 7.471) 8.462 9.025 ( 13.145 -13.145 -1.684) 18.665 9.153 ( 5.483 -5.483 -3.014) 8.320 9.538 ( 3.701 -3.701 10.291) 11.545 9.588 ( -1.368 1.368 9.178) 9.380 10.164 ( -0.439 0.439 -1.067) 1.235 10.180 ( -0.909 0.909 -1.414) 1.911 10.262 ( 0.089 -0.089 -1.857) 1.862 10.264 ( -0.503 0.503 1.375) 1.548 10.340 ( -1.988 1.988 -3.970) 4.864 10.611 ( -9.220 9.220 -14.535) 19.527 11.218 ( 1.696 -1.696 11.673) 11.916 11.497 ( 0.585 -0.585 -10.828) 10.860 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.113 ( 2.021 -2.021 0.000) 2.859 2.543 ( -12.950 12.950 0.000) 18.315 2.663 ( 1.125 -1.125 0.000) 1.590 2.804 ( -1.711 1.711 0.000) 2.419 3.068 ( 12.019 -12.019 0.000) 16.997 3.151 ( 17.349 -17.349 0.000) 24.535 3.512 ( -0.381 0.381 0.000) 0.539 4.000 ( 1.405 -1.405 0.000) 1.988 4.091 ( -2.141 2.141 0.000) 3.028 4.407 ( 6.297 -6.297 0.000) 8.905 4.855 ( -4.106 4.106 0.000) 5.806 5.240 ( 11.020 -11.020 0.000) 15.584 5.850 ( -9.650 9.650 0.000) 13.648 5.976 ( -5.499 5.499 0.000) 7.777 6.040 ( 0.516 -0.516 0.000) 0.730 6.182 ( 2.916 -2.916 0.000) 4.123 6.221 ( -1.990 1.990 0.000) 2.815 6.342 ( 4.364 -4.364 0.000) 6.172 6.402 ( 0.119 -0.119 0.000) 0.168 6.412 ( -0.285 0.285 0.000) 0.403 6.846 ( 6.547 -6.547 0.000) 9.259 6.992 ( -1.573 1.573 0.000) 2.225 7.294 ( -6.787 6.787 0.000) 9.598 7.411 ( -3.676 3.676 0.000) 5.199 7.488 ( -3.756 3.756 0.000) 5.312 7.518 ( 2.707 -2.707 0.000) 3.829 7.552 ( 1.191 -1.191 0.000) 1.685 7.822 ( -3.050 3.050 0.000) 4.314 8.069 ( -8.383 8.383 0.000) 11.856 8.089 ( -5.665 5.665 0.000) 8.011 8.705 ( 11.073 -11.073 0.000) 15.660 8.936 ( 10.937 -10.937 0.000) 15.467 9.501 ( 5.127 -5.127 0.000) 7.251 9.576 ( 4.423 -4.423 0.000) 6.255 10.172 ( -0.885 0.885 0.000) 1.251 10.213 ( -1.260 1.260 0.000) 1.782 10.261 ( -0.745 0.745 0.000) 1.053 10.312 ( -1.004 1.004 0.000) 1.419 10.357 ( -2.766 2.766 0.000) 3.911 10.794 ( -12.252 12.252 0.000) 17.327 11.200 ( 6.574 -6.574 0.000) 9.297 11.450 ( -3.324 3.324 0.000) 4.701 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.104 ( -0.000 0.000 0.000) 0.000 2.104 ( -0.000 0.000 0.000) 0.000 2.707 ( -0.000 0.000 0.000) 0.000 2.707 ( -0.000 0.000 0.000) 0.000 3.500 ( 0.000 -0.000 -12.420) 12.420 3.500 ( -0.000 0.000 12.420) 12.420 4.030 ( 0.000 -0.000 -3.733) 3.733 4.030 ( -0.000 0.000 3.733) 3.733 4.035 ( -0.000 0.000 0.000) 0.000 4.035 ( -0.000 0.000 0.000) 0.000 5.358 ( 0.000 -0.000 -28.662) 28.662 5.358 ( -0.000 0.000 28.662) 28.662 5.415 ( -0.000 0.000 0.000) 0.000 5.415 ( -0.000 0.000 0.000) 0.000 6.139 ( 0.000 -0.000 -2.386) 2.386 6.139 ( -0.000 0.000 2.386) 2.386 6.409 ( -0.000 0.000 0.000) 0.000 6.409 ( -0.000 0.000 0.000) 0.000 6.440 ( 0.000 -0.000 -8.083) 8.083 6.440 ( -0.000 0.000 8.083) 8.083 6.943 ( -0.000 0.000 0.000) 0.000 6.943 ( -0.000 0.000 0.000) 0.000 7.320 ( -0.000 0.000 0.000) 0.000 7.320 ( -0.000 0.000 0.000) 0.000 7.412 ( 0.000 -0.000 -2.486) 2.486 7.412 ( -0.000 0.000 2.486) 2.486 7.583 ( 0.000 -0.000 -6.352) 6.352 7.583 ( -0.000 0.000 6.352) 6.352 7.966 ( -0.000 0.000 0.000) 0.000 7.966 ( -0.000 0.000 0.000) 0.000 9.201 ( -0.000 0.000 0.000) 0.000 9.201 ( -0.000 0.000 0.000) 0.000 9.648 ( 0.000 -0.000 -0.656) 0.656 9.648 ( -0.000 0.000 0.656) 0.656 10.152 ( -0.000 0.000 0.000) 0.000 10.152 ( -0.000 0.000 0.000) 0.000 10.252 ( -0.000 0.000 0.000) 0.000 10.252 ( -0.000 0.000 0.000) 0.000 10.337 ( 0.000 -0.000 -10.059) 10.059 10.337 ( -0.000 0.000 10.059) 10.059 11.374 ( 0.000 -0.000 -11.508) 11.508 11.374 ( -0.000 0.000 11.508) 11.508 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.490 ( -0.000 2.833 27.316) 27.463 1.667 ( -0.000 15.935 22.666) 27.707 2.597 ( -0.000 3.415 1.971) 3.944 2.670 ( -0.000 0.364 2.200) 2.230 2.832 ( -0.000 -3.453 11.885) 12.376 3.257 ( -0.000 29.215 35.835) 46.235 3.540 ( 0.000 -5.712 -7.001) 9.036 3.755 ( 0.000 -13.739 -3.710) 14.231 3.887 ( -0.000 0.923 7.804) 7.859 3.988 ( -0.000 5.039 6.035) 7.862 4.123 ( -0.000 0.114 10.743) 10.744 5.315 ( 0.000 -6.044 -4.322) 7.430 5.605 ( -0.000 14.356 3.049) 14.677 5.937 ( 0.000 -10.968 4.386) 11.813 6.048 ( -0.000 1.456 1.426) 2.038 6.140 ( -0.000 4.487 4.243) 6.175 6.221 ( -0.000 6.214 5.125) 8.055 6.281 ( -0.000 1.266 0.106) 1.270 6.355 ( -0.000 -0.605 5.320) 5.354 6.942 ( 0.000 -7.997 -6.306) 10.184 7.105 ( -0.000 4.367 3.327) 5.490 7.132 ( 0.000 -0.658 -8.956) 8.981 7.194 ( -0.000 0.498 4.222) 4.251 7.357 ( 0.000 -11.866 -7.339) 13.952 7.425 ( -0.000 0.519 10.962) 10.974 7.515 ( -0.000 -1.181 2.862) 3.096 7.671 ( 0.000 -0.140 -9.634) 9.635 7.776 ( 0.000 -2.088 -2.776) 3.474 7.963 ( -0.000 14.940 -1.805) 15.049 8.229 ( 0.000 13.464 -20.757) 24.742 8.829 ( -0.000 1.166 12.577) 12.631 9.033 ( 0.000 -18.693 3.830) 19.082 9.194 ( 0.000 -6.742 0.804) 6.790 9.295 ( -0.000 -0.949 2.374) 2.557 10.262 ( 0.000 1.279 -3.316) 3.554 10.277 ( 0.000 3.615 -3.743) 5.203 10.360 ( 0.000 -3.219 -2.892) 4.328 10.401 ( 0.000 -2.085 -3.068) 3.710 10.550 ( 0.000 -1.707 -2.669) 3.168 10.841 ( -0.000 -0.007 5.485) 5.485 10.955 ( -0.000 7.954 0.941) 8.010 11.899 ( 0.000 -3.258 -11.948) 12.385 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.852 ( -2.238 3.070 22.921) 23.234 2.077 ( 3.783 15.264 17.794) 23.748 2.637 ( 0.287 4.118 -2.750) 4.960 2.679 ( 4.211 -1.104 4.078) 5.965 2.866 ( 6.059 -5.665 7.797) 11.384 3.379 ( -3.704 -8.360 -7.515) 11.836 3.581 ( -1.880 -6.912 -3.871) 8.142 3.846 ( -6.898 8.634 2.037) 11.237 4.084 ( 4.940 7.087 8.428) 12.069 4.198 ( 2.008 4.444 23.698) 24.194 4.245 ( -6.718 9.294 14.864) 18.774 5.145 ( 5.433 -7.526 -3.062) 9.775 5.878 ( -4.445 7.213 3.060) 9.008 5.897 ( 0.146 0.731 7.019) 7.059 6.039 ( 5.502 1.013 2.024) 5.950 6.209 ( 0.149 2.703 2.196) 3.486 6.284 ( 2.400 3.335 -6.004) 7.276 6.339 ( -2.894 -0.322 0.228) 2.921 6.377 ( -1.297 -1.838 1.170) 2.536 6.556 ( 13.542 -14.085 -8.075) 21.141 7.094 ( 3.567 5.802 -0.302) 6.817 7.135 ( -8.728 -10.765 -5.261) 14.823 7.168 ( -4.961 -4.965 -1.637) 7.207 7.298 ( 1.082 4.717 2.162) 5.300 7.512 ( 0.034 1.565 4.741) 4.993 7.556 ( -0.279 1.287 -8.602) 8.702 7.695 ( -1.067 -1.608 -0.056) 1.931 7.732 ( -9.226 1.848 5.692) 10.996 8.157 ( -0.492 17.124 -12.203) 21.033 8.192 ( -0.555 14.293 -2.594) 14.537 8.723 ( 8.737 -14.447 -3.049) 17.157 8.867 ( -1.848 -19.568 3.532) 19.970 9.200 ( 8.075 0.854 10.279) 13.100 9.409 ( -9.061 2.927 7.340) 12.023 10.232 ( 1.233 0.499 -1.331) 1.881 10.269 ( 4.133 -0.804 -2.881) 5.102 10.289 ( 0.947 0.345 -4.158) 4.278 10.325 ( 0.354 -0.504 -2.855) 2.921 10.460 ( 3.805 -1.683 -1.892) 4.570 10.916 ( 2.284 0.385 7.254) 7.615 11.098 ( -11.592 6.613 -3.869) 13.895 11.709 ( -0.028 -4.635 -11.297) 12.211 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.052 ( 8.428 0.000 8.428) 11.919 2.284 ( 11.179 -0.000 11.179) 15.810 2.626 ( 1.149 0.000 1.149) 1.625 2.656 ( 7.208 0.000 7.208) 10.194 2.809 ( 6.411 0.000 6.411) 9.066 3.306 ( -9.069 0.000 -9.069) 12.825 3.534 ( -4.184 0.000 -4.184) 5.917 3.920 ( -5.199 -0.000 -5.199) 7.353 4.136 ( 6.926 -0.000 6.926) 9.795 4.242 ( 4.046 0.000 4.046) 5.721 4.771 ( 8.822 -0.000 8.822) 12.476 4.922 ( 4.962 0.000 4.962) 7.017 5.889 ( 4.540 0.000 4.540) 6.421 6.013 ( 3.721 -0.000 3.721) 5.262 6.070 ( -0.330 0.000 -0.330) 0.467 6.145 ( -0.355 0.000 -0.355) 0.502 6.243 ( 0.287 0.000 0.287) 0.406 6.269 ( 1.265 -0.000 1.265) 1.789 6.391 ( -1.896 0.000 -1.896) 2.681 6.416 ( -1.240 0.000 -1.240) 1.754 7.096 ( -7.751 -0.000 -7.751) 10.961 7.130 ( 1.229 0.000 1.229) 1.738 7.152 ( -1.796 -0.000 -1.796) 2.540 7.306 ( 2.624 0.000 2.624) 3.711 7.511 ( 0.261 0.000 0.261) 0.370 7.600 ( -1.946 -0.000 -1.946) 2.753 7.617 ( -2.335 0.000 -2.335) 3.302 8.011 ( -6.336 0.000 -6.336) 8.961 8.035 ( -4.404 0.000 -4.404) 6.228 8.371 ( -1.028 0.000 -1.028) 1.454 8.524 ( 4.342 0.000 4.342) 6.141 8.724 ( 0.556 -0.000 0.556) 0.786 9.215 ( 10.000 0.000 10.000) 14.142 9.581 ( -1.152 0.000 -1.152) 1.629 10.153 ( 2.539 0.000 2.539) 3.590 10.227 ( 0.540 0.000 0.540) 0.763 10.264 ( -1.538 0.000 -1.538) 2.175 10.316 ( -0.392 0.000 -0.392) 0.554 10.416 ( 1.034 0.000 1.034) 1.462 10.949 ( 4.684 0.000 4.684) 6.624 11.215 ( -11.030 0.000 -11.030) 15.598 11.587 ( -4.322 0.000 -4.322) 6.112 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.062 ( -0.000 7.372 18.571) 19.981 2.091 ( -0.000 11.897 12.244) 17.072 2.604 ( 0.000 -3.813 0.932) 3.925 2.745 ( -0.000 3.890 3.093) 4.970 3.099 ( -0.000 -6.692 11.440) 13.253 3.491 ( 0.000 -16.553 1.950) 16.667 3.611 ( 0.000 -10.519 -7.635) 12.998 3.741 ( -0.000 0.932 1.916) 2.131 4.179 ( -0.000 7.300 9.114) 11.677 4.216 ( -0.000 12.926 14.309) 19.283 4.527 ( -0.000 -3.977 26.451) 26.748 5.224 ( 0.000 -9.402 -3.751) 10.123 5.680 ( -0.000 17.476 3.531) 17.830 6.078 ( -0.000 3.618 -1.661) 3.981 6.079 ( 0.000 -7.476 5.663) 9.379 6.115 ( -0.000 9.117 -4.627) 10.224 6.276 ( 0.000 -0.793 -0.142) 0.806 6.303 ( -0.000 -2.418 3.311) 4.100 6.411 ( 0.000 -1.912 -0.244) 1.927 6.681 ( 0.000 -8.730 -13.402) 15.994 7.014 ( -0.000 4.546 -3.469) 5.718 7.059 ( 0.000 -14.246 -10.427) 17.655 7.142 ( -0.000 8.370 0.868) 8.414 7.365 ( -0.000 -4.797 8.517) 9.775 7.387 ( 0.000 1.181 -11.962) 12.020 7.613 ( -0.000 1.086 3.323) 3.496 7.690 ( 0.000 -2.008 -4.568) 4.990 7.771 ( -0.000 0.456 12.868) 12.876 7.818 ( -0.000 13.121 -12.114) 17.858 7.993 ( -0.000 16.927 4.063) 17.408 8.963 ( 0.000 -16.767 -0.610) 16.778 9.056 ( 0.000 -14.629 -2.315) 14.811 9.421 ( -0.000 -3.519 7.818) 8.574 9.421 ( -0.000 2.574 15.743) 15.952 10.205 ( 0.000 2.479 -2.841) 3.770 10.228 ( -0.000 3.175 0.089) 3.176 10.274 ( 0.000 -1.322 -3.463) 3.707 10.299 ( 0.000 0.261 -2.726) 2.738 10.426 ( 0.000 1.781 -5.964) 6.224 10.818 ( 0.000 8.459 -12.633) 15.204 11.070 ( -0.000 -1.145 11.887) 11.942 11.613 ( 0.000 -2.460 -11.520) 11.780 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.219 ( 11.048 8.684 5.973) 15.269 2.481 ( -9.845 7.038 15.908) 19.988 2.575 ( -0.955 -2.766 -0.423) 2.956 2.781 ( 1.821 0.831 -1.206) 2.337 3.056 ( 11.525 -7.422 7.614) 15.681 3.259 ( 11.076 -9.320 -1.880) 14.597 3.442 ( -6.476 -6.038 -6.104) 10.754 3.770 ( -13.569 -5.119 -4.951) 15.324 4.271 ( 9.922 6.886 6.128) 13.543 4.401 ( 3.780 -2.442 5.715) 7.274 4.833 ( 1.393 9.415 13.736) 16.711 5.110 ( -1.962 -10.846 0.641) 11.041 5.931 ( -1.785 11.556 3.801) 12.296 6.036 ( 4.503 -0.540 2.195) 5.039 6.106 ( 5.963 6.823 -5.689) 10.700 6.136 ( -1.042 -2.416 5.297) 5.915 6.227 ( 0.295 1.656 -1.656) 2.360 6.331 ( -0.555 -3.063 0.591) 3.169 6.361 ( -2.809 -4.256 -1.314) 5.266 6.437 ( 4.926 -3.475 -3.313) 6.879 6.849 ( -2.933 -4.535 -10.785) 12.062 7.061 ( -13.126 -3.851 -1.890) 13.810 7.182 ( 6.887 6.678 -3.332) 10.156 7.381 ( -2.620 -2.219 4.655) 5.784 7.439 ( -5.271 3.619 1.869) 6.662 7.580 ( 1.015 -2.823 -5.023) 5.851 7.633 ( 5.874 2.471 2.008) 6.682 7.853 ( -4.840 3.825 -6.223) 8.763 7.985 ( -4.141 5.375 10.394) 12.413 8.191 ( -1.022 14.059 -3.925) 14.633 8.705 ( 7.345 -10.452 1.998) 12.930 8.850 ( 1.441 -15.743 -3.328) 16.155 9.431 ( 5.153 -3.476 8.013) 10.142 9.576 ( -1.700 -1.424 1.528) 2.693 10.200 ( 1.451 2.234 0.007) 2.664 10.233 ( 1.248 0.956 -0.414) 1.626 10.277 ( 2.229 1.886 3.850) 4.832 10.304 ( 1.558 1.432 2.024) 2.928 10.385 ( -0.842 0.976 -3.527) 3.755 10.822 ( -13.013 5.694 -13.004) 19.258 11.167 ( 4.729 -1.623 8.713) 10.045 11.475 ( -3.126 -0.922 -8.064) 8.698 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.125 ( 20.271 1.555 0.000) 20.330 2.441 ( 5.873 -15.722 -0.000) 16.783 2.679 ( -4.506 -9.381 -0.000) 10.407 2.770 ( 5.564 3.242 0.000) 6.440 2.965 ( 9.717 2.907 0.000) 10.143 3.112 ( -0.087 13.254 0.000) 13.254 3.465 ( -7.123 -0.259 -0.000) 7.128 3.821 ( -10.129 -5.672 -0.000) 11.609 4.266 ( 9.197 5.414 0.000) 10.672 4.292 ( 10.668 -3.294 0.000) 11.165 4.798 ( 23.246 -21.175 0.000) 31.445 5.024 ( -4.895 7.936 0.000) 9.324 5.941 ( 7.948 1.793 0.000) 8.147 6.044 ( 0.051 -8.849 -0.000) 8.849 6.081 ( 0.422 2.371 0.000) 2.408 6.238 ( -0.899 1.317 0.000) 1.594 6.266 ( 1.291 1.855 0.000) 2.260 6.291 ( -4.203 7.178 0.000) 8.318 6.332 ( -4.008 -6.153 -0.000) 7.343 6.489 ( -3.669 6.348 0.000) 7.332 6.762 ( -3.947 4.890 0.000) 6.284 7.156 ( 8.683 8.321 0.000) 12.026 7.162 ( -13.006 -7.785 -0.000) 15.158 7.405 ( 1.702 -7.052 -0.000) 7.255 7.454 ( -5.902 -3.119 -0.000) 6.675 7.582 ( 0.890 3.613 0.000) 3.721 7.626 ( 0.440 3.491 0.000) 3.518 7.809 ( 6.858 -2.467 0.000) 7.289 8.097 ( -10.749 -8.347 -0.000) 13.610 8.373 ( -8.811 1.731 -0.000) 8.979 8.604 ( 5.841 -2.278 0.000) 6.270 8.694 ( 4.281 12.029 0.000) 12.768 9.399 ( 4.739 -2.259 0.000) 5.250 9.472 ( 10.648 -2.995 0.000) 11.061 10.217 ( 0.332 2.208 0.000) 2.233 10.252 ( -2.970 -0.337 -0.000) 2.990 10.295 ( 1.757 1.245 0.000) 2.154 10.307 ( -0.948 -1.660 -0.000) 1.912 10.423 ( -3.979 2.019 -0.000) 4.462 10.943 ( -13.040 -0.297 -0.000) 13.043 11.080 ( 10.310 -2.780 0.000) 10.678 11.532 ( -8.792 3.870 -0.000) 9.606 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.252 ( 0.000 11.487 -0.579) 11.501 2.252 ( 0.000 11.487 0.579) 11.501 2.715 ( 0.000 -0.986 -5.952) 6.033 2.715 ( -0.000 -0.986 5.952) 6.033 3.366 ( 0.000 -9.276 -10.176) 13.769 3.366 ( 0.000 -9.276 10.176) 13.769 3.640 ( 0.000 -14.255 -5.178) 15.167 3.640 ( 0.000 -14.255 5.178) 15.167 4.347 ( 0.000 8.802 -1.454) 8.921 4.347 ( 0.000 8.802 1.454) 8.921 5.064 ( 0.000 -7.460 -12.010) 14.138 5.064 ( 0.000 -7.460 12.010) 14.138 5.835 ( 0.000 17.189 -10.905) 20.356 5.835 ( -0.000 17.189 10.905) 20.356 6.134 ( 0.000 -0.258 -0.324) 0.414 6.134 ( 0.000 -0.258 0.324) 0.414 6.329 ( 0.000 -4.465 -2.867) 5.307 6.329 ( 0.000 -4.465 2.867) 5.307 6.417 ( 0.000 -2.384 -4.058) 4.706 6.417 ( -0.000 -2.384 4.058) 4.706 6.953 ( 0.000 -7.346 -0.114) 7.347 6.953 ( 0.000 -7.346 0.114) 7.347 7.192 ( 0.000 5.667 -3.232) 6.524 7.192 ( 0.000 5.667 3.232) 6.524 7.549 ( 0.000 -2.786 -6.807) 7.355 7.549 ( -0.000 -2.786 6.807) 7.355 7.660 ( 0.000 9.059 -1.538) 9.188 7.660 ( 0.000 9.059 1.538) 9.188 8.011 ( 0.000 5.098 -5.163) 7.256 8.011 ( -0.000 5.098 5.163) 7.256 8.973 ( 0.000 -14.995 -2.130) 15.146 8.973 ( 0.000 -14.995 2.130) 15.146 9.593 ( 0.000 -4.526 -3.546) 5.749 9.593 ( 0.000 -4.526 3.546) 5.749 10.192 ( 0.000 2.673 -1.824) 3.236 10.192 ( 0.000 2.673 1.824) 3.236 10.286 ( 0.000 2.635 -2.978) 3.976 10.286 ( -0.000 2.635 2.978) 3.976 10.451 ( 0.000 6.579 -13.181) 14.732 10.451 ( 0.000 6.579 13.181) 14.732 11.349 ( 0.000 -1.739 -11.188) 11.323 11.349 ( -0.000 -1.739 11.188) 11.323 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.550 ( 0.000 0.000 -0.452) 0.452 2.550 ( 0.000 -0.000 0.452) 0.452 2.573 ( 0.000 0.000 -10.827) 10.827 2.573 ( 0.000 -0.000 10.827) 10.827 3.224 ( 0.000 -0.000 -10.875) 10.875 3.224 ( 0.000 -0.000 10.875) 10.875 3.459 ( 0.000 -0.000 -17.997) 17.997 3.459 ( 0.000 0.000 17.997) 17.997 4.442 ( 0.000 0.000 -1.949) 1.949 4.442 ( 0.000 0.000 1.949) 1.949 4.997 ( 0.000 -0.000 -2.126) 2.126 4.997 ( 0.000 -0.000 2.126) 2.126 6.083 ( 0.000 -0.000 -3.143) 3.143 6.083 ( 0.000 0.000 3.143) 3.143 6.167 ( 0.000 0.000 -4.105) 4.105 6.167 ( 0.000 -0.000 4.105) 4.105 6.220 ( 0.000 -0.000 -3.431) 3.431 6.220 ( 0.000 -0.000 3.431) 3.431 6.371 ( 0.000 0.000 -6.128) 6.128 6.371 ( 0.000 0.000 6.128) 6.128 6.814 ( 0.000 -0.000 -9.305) 9.305 6.814 ( 0.000 -0.000 9.305) 9.305 7.352 ( 0.000 0.000 -5.280) 5.280 7.352 ( 0.000 -0.000 5.280) 5.280 7.466 ( 0.000 -0.000 -4.523) 4.523 7.466 ( 0.000 -0.000 4.523) 4.523 7.758 ( 0.000 -0.000 -6.088) 6.088 7.758 ( 0.000 0.000 6.088) 6.088 8.153 ( 0.000 0.000 -8.728) 8.728 8.153 ( 0.000 -0.000 8.728) 8.728 8.716 ( 0.000 0.000 -2.263) 2.263 8.716 ( 0.000 -0.000 2.263) 2.263 9.522 ( 0.000 -0.000 -4.329) 4.329 9.522 ( 0.000 -0.000 4.329) 4.329 10.227 ( 0.000 -0.000 -0.081) 0.081 10.227 ( 0.000 -0.000 0.081) 0.081 10.327 ( 0.000 -0.000 -2.993) 2.993 10.327 ( 0.000 0.000 2.993) 2.993 10.543 ( 0.000 -0.000 -16.726) 16.726 10.543 ( 0.000 -0.000 16.726) 16.726 11.322 ( 0.000 0.000 -9.086) 9.086 11.322 ( 0.000 -0.000 9.086) 9.086 =================== 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 2317.977 2317.977 2317.977 0.000 -0.000 -0.000 3/21504 20.0 726.414 726.414 726.414 0.000 -0.000 -0.000 3/21504 30.0 296.963 296.963 296.963 0.000 0.000 -0.000 3/21504 40.0 158.081 158.081 158.081 0.000 0.000 -0.000 3/21504 50.0 96.861 96.861 96.861 0.000 0.000 -0.000 3/21504 60.0 65.280 65.280 65.280 0.000 0.000 -0.000 3/21504 70.0 47.288 47.288 47.288 0.000 0.000 -0.000 3/21504 80.0 36.231 36.231 36.231 0.000 0.000 -0.000 3/21504 90.0 29.000 29.000 29.000 0.000 0.000 -0.000 3/21504 100.0 24.019 24.019 24.019 0.000 0.000 -0.000 3/21504 110.0 20.436 20.436 20.436 0.000 0.000 -0.000 3/21504 120.0 17.760 17.760 17.760 0.000 0.000 -0.000 3/21504 130.0 15.701 15.701 15.701 0.000 0.000 -0.000 3/21504 140.0 14.072 14.072 14.072 0.000 0.000 -0.000 3/21504 150.0 12.756 12.756 12.756 0.000 0.000 -0.000 3/21504 160.0 11.671 11.671 11.671 0.000 0.000 -0.000 3/21504 170.0 10.763 10.763 10.763 0.000 0.000 -0.000 3/21504 180.0 9.990 9.990 9.990 0.000 0.000 -0.000 3/21504 190.0 9.326 9.326 9.326 0.000 0.000 -0.000 3/21504 200.0 8.748 8.748 8.748 0.000 0.000 -0.000 3/21504 210.0 8.241 8.241 8.241 0.000 0.000 -0.000 3/21504 220.0 7.792 7.792 7.792 0.000 0.000 -0.000 3/21504 230.0 7.392 7.392 7.392 0.000 0.000 -0.000 3/21504 240.0 7.032 7.032 7.032 0.000 0.000 -0.000 3/21504 250.0 6.708 6.708 6.708 0.000 0.000 -0.000 3/21504 260.0 6.413 6.413 6.413 0.000 0.000 -0.000 3/21504 270.0 6.144 6.144 6.144 0.000 0.000 -0.000 3/21504 280.0 5.898 5.898 5.898 0.000 0.000 -0.000 3/21504 290.0 5.672 5.672 5.672 0.000 0.000 -0.000 3/21504 300.0 5.462 5.462 5.462 0.000 0.000 -0.000 3/21504 310.0 5.269 5.269 5.269 0.000 0.000 -0.000 3/21504 320.0 5.089 5.089 5.089 0.000 0.000 -0.000 3/21504 330.0 4.921 4.921 4.921 0.000 0.000 -0.000 3/21504 340.0 4.765 4.765 4.765 0.000 0.000 -0.000 3/21504 350.0 4.618 4.618 4.618 0.000 0.000 -0.000 3/21504 360.0 4.480 4.480 4.480 0.000 0.000 -0.000 3/21504 370.0 4.351 4.351 4.351 0.000 0.000 -0.000 3/21504 380.0 4.229 4.229 4.229 0.000 0.000 -0.000 3/21504 390.0 4.114 4.114 4.114 0.000 0.000 -0.000 3/21504 400.0 4.005 4.005 4.005 0.000 0.000 -0.000 3/21504 410.0 3.902 3.902 3.902 0.000 0.000 -0.000 3/21504 420.0 3.804 3.804 3.804 0.000 0.000 -0.000 3/21504 430.0 3.711 3.711 3.711 0.000 0.000 -0.000 3/21504 440.0 3.623 3.623 3.623 0.000 0.000 -0.000 3/21504 450.0 3.539 3.539 3.539 0.000 0.000 -0.000 3/21504 460.0 3.459 3.459 3.459 0.000 0.000 -0.000 3/21504 470.0 3.382 3.382 3.382 0.000 0.000 -0.000 3/21504 480.0 3.309 3.309 3.309 0.000 0.000 -0.000 3/21504 490.0 3.239 3.239 3.239 0.000 0.000 -0.000 3/21504 500.0 3.172 3.172 3.172 0.000 0.000 -0.000 3/21504 510.0 3.107 3.107 3.107 0.000 0.000 -0.000 3/21504 520.0 3.045 3.045 3.045 0.000 0.000 -0.000 3/21504 530.0 2.986 2.986 2.986 0.000 0.000 -0.000 3/21504 540.0 2.929 2.929 2.929 0.000 0.000 -0.000 3/21504 550.0 2.874 2.874 2.874 0.000 0.000 -0.000 3/21504 560.0 2.822 2.822 2.822 0.000 0.000 -0.000 3/21504 570.0 2.771 2.771 2.771 0.000 0.000 -0.000 3/21504 580.0 2.722 2.722 2.722 0.000 0.000 -0.000 3/21504 590.0 2.674 2.674 2.674 0.000 0.000 -0.000 3/21504 600.0 2.629 2.629 2.629 0.000 0.000 -0.000 3/21504 610.0 2.585 2.585 2.585 0.000 0.000 -0.000 3/21504 620.0 2.542 2.542 2.542 0.000 0.000 -0.000 3/21504 630.0 2.501 2.501 2.501 0.000 0.000 -0.000 3/21504 640.0 2.461 2.461 2.461 0.000 0.000 -0.000 3/21504 650.0 2.422 2.422 2.422 0.000 0.000 -0.000 3/21504 660.0 2.385 2.385 2.385 0.000 0.000 -0.000 3/21504 670.0 2.349 2.349 2.349 0.000 0.000 -0.000 3/21504 680.0 2.313 2.313 2.313 0.000 0.000 -0.000 3/21504 690.0 2.279 2.279 2.279 0.000 0.000 -0.000 3/21504 700.0 2.246 2.246 2.246 0.000 0.000 -0.000 3/21504 710.0 2.214 2.214 2.214 0.000 0.000 -0.000 3/21504 720.0 2.183 2.183 2.183 0.000 0.000 -0.000 3/21504 730.0 2.152 2.152 2.152 0.000 0.000 -0.000 3/21504 740.0 2.123 2.123 2.123 0.000 0.000 -0.000 3/21504 750.0 2.094 2.094 2.094 0.000 0.000 -0.000 3/21504 760.0 2.066 2.066 2.066 0.000 0.000 -0.000 3/21504 770.0 2.039 2.039 2.039 0.000 0.000 -0.000 3/21504 780.0 2.012 2.012 2.012 0.000 0.000 -0.000 3/21504 790.0 1.987 1.987 1.987 0.000 0.000 -0.000 3/21504 800.0 1.961 1.961 1.961 0.000 0.000 -0.000 3/21504 810.0 1.937 1.937 1.937 0.000 0.000 -0.000 3/21504 820.0 1.913 1.913 1.913 0.000 0.000 -0.000 3/21504 830.0 1.890 1.890 1.890 0.000 0.000 -0.000 3/21504 840.0 1.867 1.867 1.867 0.000 0.000 -0.000 3/21504 850.0 1.845 1.845 1.845 0.000 0.000 -0.000 3/21504 860.0 1.823 1.823 1.823 0.000 0.000 -0.000 3/21504 870.0 1.802 1.802 1.802 0.000 0.000 -0.000 3/21504 880.0 1.781 1.781 1.781 0.000 0.000 -0.000 3/21504 890.0 1.761 1.761 1.761 0.000 0.000 -0.000 3/21504 900.0 1.741 1.741 1.741 0.000 0.000 -0.000 3/21504 910.0 1.722 1.722 1.722 0.000 0.000 -0.000 3/21504 920.0 1.703 1.703 1.703 0.000 0.000 -0.000 3/21504 930.0 1.684 1.684 1.684 0.000 0.000 -0.000 3/21504 940.0 1.666 1.666 1.666 0.000 0.000 -0.000 3/21504 950.0 1.649 1.649 1.649 0.000 0.000 -0.000 3/21504 960.0 1.631 1.631 1.631 0.000 0.000 -0.000 3/21504 970.0 1.614 1.614 1.614 0.000 0.000 -0.000 3/21504 980.0 1.598 1.598 1.598 0.000 0.000 -0.000 3/21504 990.0 1.582 1.582 1.582 0.000 0.000 -0.000 3/21504 1000.0 1.566 1.566 1.566 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 00:29:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|