----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:29:34]------------------------- 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: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.917844310000000 2.917844310000000 b 2.917844310000000 0.000000000000000 2.917844310000000 c 2.917844310000000 2.917844310000000 0.000000000000000 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 *3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.835688619999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.835688619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.835688619999999 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 3 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 *5 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 2 6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 2 7 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 2 8 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 2 *9 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 3 10 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 3 11 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 3 12 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.671377239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.671377239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.671377239999998 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 *33 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 2 34 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 2 35 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 2 36 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 2 37 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 2 38 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 2 39 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 2 40 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 2 41 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 2 42 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 2 43 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 2 44 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 2 45 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 2 46 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 2 47 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 2 48 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 2 49 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 2 50 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 2 51 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 2 52 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 2 53 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 2 54 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 2 55 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 2 56 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 2 57 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 2 58 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 2 59 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 2 60 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 2 61 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 2 62 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 2 63 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 2 64 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 2 *65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 3 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 3 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 3 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 3 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 3 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 3 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 3 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 3 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 3 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 3 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 3 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 3 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 3 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 3 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 3 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 3 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 3 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 3 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 3 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 3 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 3 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 3 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 3 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 3 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 3 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 3 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 3 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 3 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 3 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 3 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 3 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.9700623 0.0000000 0.0000000 0.0000000 17.9700623 0.0000000 0.0000000 0.0000000 17.9700623 -------------------------- Born effective charges -------------------------- 1 Ti 2.7885904 0.0000000 0.0000000 0.0000000 2.7885904 0.0000000 0.0000000 0.0000000 2.7885904 2 Si 1.5127144 0.0000000 0.0000000 0.0000000 1.5127144 0.0000000 0.0000000 0.0000000 1.5127144 3 Pt -4.3013049 0.0000000 0.0000000 0.0000000 -4.3013049 0.0000000 0.0000000 0.0000000 -4.3013049 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 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: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.024 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.028 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 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: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 04:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:38]------------------------- 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): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.917844310000000 2.917844310000000 b 2.917844310000000 0.000000000000000 2.917844310000000 c 2.917844310000000 2.917844310000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.671377239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.671377239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.671377239999998 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 33 34 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 33 35 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 33 36 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 33 37 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 33 38 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 33 39 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 33 40 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 33 41 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 33 42 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 33 43 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 33 44 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 33 45 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 33 46 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 33 47 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 33 48 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 33 49 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 33 50 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 33 51 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 33 52 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 33 53 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 33 54 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 33 55 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 33 56 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 33 57 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 33 58 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 59 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 33 60 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 33 61 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 33 62 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 33 63 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 33 64 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.9700623 0.0000000 0.0000000 0.0000000 17.9700623 0.0000000 0.0000000 0.0000000 17.9700623 -------------------------- Born effective charges -------------------------- 1 Ti 2.7885904 0.0000000 0.0000000 0.0000000 2.7885904 0.0000000 0.0000000 0.0000000 2.7885904 2 Si 1.5127144 0.0000000 0.0000000 0.0000000 1.5127144 0.0000000 0.0000000 0.0000000 1.5127144 3 Pt -4.3013049 0.0000000 0.0000000 0.0000000 -4.3013049 0.0000000 0.0000000 0.0000000 -4.3013049 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, 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: -0.00000003 (xzy) -0.00000003 (xzy) -0.00000003 (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 2026-01-09 04:29:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:40]------------------------- 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): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.917844310000000 2.917844310000000 b 2.917844310000000 0.000000000000000 2.917844310000000 c 2.917844310000000 2.917844310000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.671377239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.671377239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.671377239999998 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 33 34 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 33 35 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 33 36 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 33 37 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 33 38 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 33 39 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 33 40 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 33 41 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 33 42 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 33 43 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 33 44 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 33 45 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 33 46 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 33 47 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 33 48 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 33 49 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 33 50 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 33 51 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 33 52 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 33 53 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 33 54 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 33 55 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 33 56 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 33 57 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 33 58 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 59 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 33 60 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 33 61 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 33 62 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 33 63 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 33 64 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.9700623 0.0000000 0.0000000 0.0000000 17.9700623 0.0000000 0.0000000 0.0000000 17.9700623 -------------------------- Born effective charges -------------------------- 1 Ti 2.7885904 0.0000000 0.0000000 0.0000000 2.7885904 0.0000000 0.0000000 0.0000000 2.7885904 2 Si 1.5127144 0.0000000 0.0000000 0.0000000 1.5127144 0.0000000 0.0000000 0.0000000 1.5127144 3 Pt -4.3013049 0.0000000 0.0000000 0.0000000 -4.3013049 0.0000000 0.0000000 0.0000000 -4.3013049 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xzy) -0.00000003 (xzy) -0.00000003 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 15 15 15 ] 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: 1.13, Number of G-points: 307, Lambda: 0.50 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 120 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 7.776 ( -0.000 0.000 -0.000) 0.000 7.776 ( 0.000 0.000 0.000) 0.000 7.776 ( -0.000 0.000 0.000) 0.000 8.878 ( -0.000 0.000 0.000) 0.000 8.878 ( -0.000 0.000 0.000) 0.000 8.878 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -15.335 15.335 15.335) 26.562 0.526 ( -15.335 15.335 15.335) 26.562 1.161 ( -32.943 32.943 32.943) 57.058 7.787 ( -0.682 0.682 0.682) 1.181 7.787 ( -0.682 0.682 0.682) 1.181 8.747 ( -0.748 0.748 0.748) 1.295 8.894 ( -0.944 0.944 0.944) 1.634 8.894 ( -0.944 0.944 0.944) 1.634 8.973 ( -2.438 2.438 2.438) 4.224 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -15.123 15.123 15.123) 26.194 1.049 ( -15.123 15.123 15.123) 26.194 2.227 ( -28.874 28.874 28.874) 50.012 7.824 ( -1.457 1.457 1.457) 2.524 7.824 ( -1.457 1.457 1.457) 2.524 8.782 ( -1.248 1.248 1.248) 2.162 8.938 ( -1.523 1.523 1.523) 2.637 8.938 ( -1.523 1.523 1.523) 2.637 9.100 ( -4.926 4.926 4.926) 8.531 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -14.262 14.262 14.262) 24.703 1.555 ( -14.262 14.262 14.262) 24.703 3.116 ( -22.713 22.713 22.713) 39.340 7.887 ( -2.238 2.238 2.238) 3.876 7.887 ( -2.238 2.238 2.238) 3.876 8.829 ( -1.399 1.399 1.399) 2.423 8.992 ( -1.559 1.559 1.559) 2.700 8.992 ( -1.559 1.559 1.559) 2.700 9.308 ( -7.177 7.177 7.177) 12.430 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -12.448 12.448 12.448) 21.560 2.015 ( -12.448 12.448 12.448) 21.560 3.775 ( -15.734 15.734 15.734) 27.253 7.974 ( -2.737 2.737 2.737) 4.741 7.974 ( -2.737 2.737 2.737) 4.741 8.873 ( -1.132 1.132 1.132) 1.961 9.040 ( -1.150 1.150 1.150) 1.992 9.040 ( -1.150 1.150 1.150) 1.992 9.582 ( -8.555 8.555 8.555) 14.817 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -9.673 9.673 9.673) 16.755 2.397 ( -9.673 9.673 9.673) 16.755 4.203 ( -9.481 9.481 9.481) 16.422 8.068 ( -2.652 2.652 2.652) 4.594 8.068 ( -2.652 2.652 2.652) 4.594 8.903 ( -0.610 0.610 0.610) 1.056 9.070 ( -0.599 0.599 0.599) 1.037 9.070 ( -0.599 0.599 0.599) 1.037 9.875 ( -8.239 8.239 8.239) 14.271 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( -6.136 6.136 6.136) 10.627 2.670 ( -6.136 6.136 6.136) 10.627 4.443 ( -4.785 4.785 4.785) 8.287 8.148 ( -1.898 1.898 1.898) 3.288 8.148 ( -1.898 1.898 1.898) 3.288 8.916 ( -0.170 0.170 0.170) 0.294 9.083 ( -0.200 0.200 0.200) 0.347 9.083 ( -0.200 0.200 0.200) 0.347 10.123 ( -5.935 5.935 5.935) 10.281 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -2.104 2.104 2.104) 3.643 2.812 ( -2.104 2.104 2.104) 3.643 4.546 ( -1.428 1.428 1.428) 2.473 8.193 ( -0.682 0.682 0.682) 1.181 8.193 ( -0.682 0.682 0.682) 1.181 8.918 ( -0.007 0.007 0.007) 0.012 9.086 ( -0.034 0.034 0.034) 0.059 9.086 ( -0.034 0.034 0.034) 0.059 10.265 ( -2.154 2.154 2.154) 3.731 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 0.000 31.921) 31.921 0.742 ( 0.000 0.000 31.921) 31.921 1.187 ( 0.000 0.000 50.276) 50.276 7.772 ( -0.000 -0.000 -0.357) 0.357 7.772 ( -0.000 -0.000 -0.357) 0.357 8.696 ( -0.000 -0.000 -4.887) 4.887 8.947 ( 0.000 0.000 5.969) 5.969 8.947 ( 0.000 0.000 5.969) 5.969 8.980 ( 0.000 0.000 5.790) 5.790 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.212 0.212 29.849) 29.850 1.162 ( -5.142 5.142 29.227) 30.118 2.037 ( -20.958 20.958 39.779) 49.607 7.780 ( -1.220 1.220 -0.578) 1.820 7.794 ( -2.095 2.095 -0.719) 3.048 8.664 ( -3.855 3.855 -8.835) 10.382 8.980 ( 2.720 -2.720 8.771) 9.578 9.026 ( 0.368 -0.368 8.356) 8.372 9.113 ( -2.412 2.412 10.012) 10.577 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -6.689 6.689 23.881) 25.686 1.618 ( -6.958 6.958 25.685) 27.505 2.917 ( -20.333 20.333 29.655) 41.307 7.816 ( -2.547 2.547 -0.686) 3.667 7.844 ( -3.230 3.230 -1.241) 4.733 8.663 ( -6.164 6.164 -11.483) 14.417 9.032 ( 2.571 -2.571 10.558) 11.167 9.114 ( 1.184 -1.184 9.710) 9.854 9.315 ( -3.583 3.583 13.384) 14.311 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -9.121 9.121 19.146) 23.086 2.051 ( -7.007 7.007 21.605) 23.769 3.616 ( -15.694 15.694 20.104) 29.946 7.880 ( -3.728 3.728 -0.787) 5.331 7.910 ( -4.343 4.343 -2.620) 6.678 8.679 ( -7.295 7.295 -12.783) 16.427 9.097 ( 2.900 -2.900 11.596) 12.299 9.186 ( 2.373 -2.373 9.873) 10.428 9.578 ( -4.729 4.729 15.651) 17.020 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -8.521 8.521 15.524) 19.652 2.419 ( -5.760 5.760 16.772) 18.646 4.094 ( -10.392 10.392 11.774) 18.831 7.964 ( -4.416 4.416 -1.040) 6.332 7.976 ( -5.270 5.270 -5.301) 9.146 8.703 ( -7.488 7.488 -12.507) 16.388 9.159 ( 3.676 -3.676 12.210) 13.271 9.226 ( 3.614 -3.614 8.930) 10.289 9.874 ( -4.797 4.797 16.121) 17.491 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( -5.859 5.859 12.463) 14.966 2.688 ( -3.552 3.552 11.297) 12.364 4.375 ( -6.016 6.016 5.459) 10.108 8.023 ( -5.833 5.833 -9.032) 12.232 8.052 ( -4.374 4.374 -1.438) 6.350 8.736 ( -6.925 6.925 -10.667) 14.480 9.208 ( 4.473 -4.473 12.655) 14.148 9.225 ( 4.474 -4.474 7.099) 9.510 10.144 ( -3.090 3.090 14.442) 15.089 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( -1.858 1.858 9.656) 10.007 2.833 ( -0.685 0.685 5.472) 5.557 4.510 ( -2.848 2.848 1.109) 4.178 8.035 ( -6.039 6.039 -12.548) 15.179 8.126 ( -3.569 3.569 -1.748) 5.342 8.775 ( -5.796 5.796 -8.072) 11.503 9.187 ( 4.609 -4.609 4.616) 7.987 9.245 ( 4.981 -4.981 12.891) 14.690 10.326 ( 0.260 -0.260 11.078) 11.085 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 2.552 -2.552 -0.317) 3.623 2.909 ( 2.872 -2.872 7.014) 8.105 4.540 ( -0.266 0.266 -1.970) 2.006 8.014 ( -5.854 5.854 -14.657) 16.834 8.171 ( -2.059 2.059 -1.727) 3.385 8.814 ( -4.405 4.405 -5.630) 8.397 9.125 ( 3.877 -3.877 1.755) 5.757 9.274 ( 5.253 -5.253 12.554) 14.587 10.376 ( 4.504 -4.504 6.995) 9.461 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 5.854 -5.854 -5.600) 9.995 2.853 ( 7.774 -7.774 4.652) 11.938 4.476 ( 2.721 -2.721 -4.661) 6.044 7.970 ( -5.197 5.197 -15.082) 16.778 8.177 ( 0.048 -0.048 -1.409) 1.410 8.845 ( -2.993 2.993 -3.747) 5.653 9.056 ( 2.397 -2.397 -1.040) 3.546 9.289 ( 5.504 -5.504 11.267) 13.695 10.282 ( 8.651 -8.651 3.234) 12.654 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 8.945 -8.945 -9.878) 16.050 2.664 ( 12.390 -12.390 2.842) 17.751 4.297 ( 7.100 -7.100 -7.702) 12.654 7.910 ( -4.184 4.184 -13.979) 15.180 8.136 ( 2.217 -2.217 -1.053) 3.307 8.863 ( -1.601 1.601 -2.464) 3.346 8.996 ( 0.742 -0.742 -3.145) 3.316 9.276 ( 5.786 -5.786 8.858) 12.059 10.067 ( 11.678 -11.678 0.701) 16.530 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 11.618 -11.618 -12.624) 20.719 2.360 ( 16.386 -16.386 1.931) 23.254 3.958 ( 13.442 -13.442 -11.261) 22.095 7.847 ( -3.123 3.123 -11.561) 12.376 8.058 ( 3.553 -3.553 -0.778) 5.085 8.861 ( -0.248 0.248 -1.562) 1.601 8.950 ( -0.283 0.283 -4.105) 4.124 9.224 ( 5.873 -5.873 5.507) 9.965 9.786 ( 12.809 -12.809 -0.104) 18.115 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 13.742 -13.742 -13.152) 23.466 1.970 ( 19.507 -19.507 2.166) 27.672 3.415 ( 21.419 -21.419 -14.261) 33.479 7.794 ( -2.223 2.223 -8.164) 8.748 7.965 ( 3.711 -3.711 -0.477) 5.269 8.839 ( 0.907 -0.907 -0.793) 1.508 8.913 ( -0.486 0.486 -3.829) 3.891 9.137 ( 5.383 -5.383 2.061) 7.887 9.500 ( 11.957 -11.957 0.392) 16.914 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 15.351 -15.351 -10.196) 23.985 1.529 ( 21.520 -21.520 2.966) 30.578 2.664 ( 29.794 -29.794 -13.494) 44.243 7.765 ( -1.444 1.444 -4.212) 4.681 7.883 ( 3.055 -3.055 -0.160) 4.324 8.804 ( 1.599 -1.599 -0.231) 2.272 8.886 ( -0.291 0.291 -2.399) 2.435 9.037 ( 4.140 -4.140 0.067) 5.855 9.258 ( 9.759 -9.759 0.709) 13.819 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 16.311 -16.311 0.000) 23.068 1.051 ( 22.404 -22.404 0.000) 31.685 1.802 ( 36.598 -36.598 0.000) 51.757 7.765 ( -0.685 0.685 -0.000) 0.969 7.824 ( 2.089 -2.089 0.000) 2.954 8.765 ( 1.497 -1.497 0.000) 2.117 8.876 ( -0.118 0.118 -0.000) 0.167 8.960 ( 2.639 -2.639 0.000) 3.732 9.072 ( 6.808 -6.808 0.000) 9.627 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 0.000 29.533) 29.533 1.447 ( 0.000 0.000 29.533) 29.533 2.264 ( 0.000 0.000 43.411) 43.411 7.756 ( -0.000 -0.000 -1.110) 1.110 7.756 ( -0.000 -0.000 -1.110) 1.110 8.492 ( -0.000 -0.000 -12.496) 12.496 9.141 ( 0.000 0.000 10.690) 10.690 9.141 ( 0.000 0.000 10.690) 10.690 9.214 ( 0.000 0.000 14.193) 14.193 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 2.314 -2.314 28.645) 28.831 1.810 ( -2.994 2.994 27.051) 27.380 2.897 ( -12.691 12.691 34.612) 38.988 7.757 ( -1.441 1.441 -1.489) 2.524 7.760 ( -1.722 1.722 -2.240) 3.309 8.384 ( -4.301 4.301 -15.026) 16.211 9.237 ( 2.608 -2.608 12.905) 13.422 9.263 ( 0.861 -0.861 11.953) 12.015 9.423 ( -2.199 2.199 16.835) 17.119 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -1.173 1.173 25.942) 25.995 2.183 ( -4.112 4.112 23.278) 23.993 3.536 ( -12.899 12.899 23.991) 30.139 7.773 ( -2.896 2.896 -5.098) 6.539 7.789 ( -2.913 2.913 -1.738) 4.470 8.343 ( -7.340 7.340 -15.453) 18.616 9.325 ( 3.261 -3.261 14.037) 14.775 9.366 ( 2.230 -2.230 11.982) 12.390 9.691 ( -3.161 3.161 18.979) 19.498 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( -3.526 3.526 22.390) 22.938 2.514 ( -3.688 3.688 18.584) 19.302 4.012 ( -9.496 9.496 14.427) 19.710 7.771 ( -4.263 4.263 -9.620) 11.353 7.848 ( -4.084 4.084 -2.002) 6.112 8.363 ( -8.726 8.726 -13.515) 18.301 9.406 ( 3.864 -3.864 14.287) 15.296 9.428 ( 3.901 -3.901 10.881) 12.200 9.991 ( -3.413 3.413 19.694) 20.277 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( -3.420 3.420 19.007) 19.613 2.764 ( -2.081 2.081 13.256) 13.579 4.306 ( -5.872 5.872 6.814) 10.742 7.748 ( -5.615 5.615 -14.069) 16.155 7.925 ( -4.684 4.684 -2.359) 7.031 8.427 ( -8.857 8.857 -10.727) 16.491 9.434 ( 5.491 -5.491 8.945) 11.845 9.472 ( 4.533 -4.533 14.082) 15.473 10.278 ( -2.232 2.232 18.414) 18.683 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 0.355 -0.355 7.667) 7.684 2.940 ( -1.136 1.136 15.994) 16.074 4.452 ( -3.192 3.192 1.331) 4.706 7.710 ( -6.608 6.608 -16.822) 19.243 8.004 ( -4.645 4.645 -2.681) 7.095 8.515 ( -8.251 8.251 -8.344) 14.345 9.383 ( 6.603 -6.603 6.526) 11.392 9.520 ( 5.100 -5.100 13.588) 15.384 10.494 ( 0.555 -0.555 15.416) 15.436 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 3.307 -3.307 2.272) 5.199 3.091 ( 2.668 -2.668 13.216) 13.744 4.495 ( -1.288 1.288 -2.412) 3.023 7.670 ( -7.133 7.133 -17.552) 20.244 8.073 ( -4.015 4.015 -2.736) 6.303 8.608 ( -7.189 7.189 -6.407) 12.017 9.286 ( 6.957 -6.957 3.941) 10.599 9.549 ( 5.538 -5.538 12.628) 14.859 10.593 ( 4.470 -4.470 11.537) 13.155 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 6.471 -6.471 -2.382) 9.456 3.115 ( 7.184 -7.184 10.490) 14.604 4.460 ( 0.723 -0.723 -4.906) 5.012 7.638 ( -7.103 7.103 -16.535) 19.347 8.121 ( -2.731 2.731 -2.411) 4.553 8.694 ( -5.800 5.800 -4.701) 9.455 9.163 ( 6.372 -6.372 1.485) 9.133 9.553 ( 5.997 -5.997 10.901) 13.811 10.552 ( 8.673 -8.673 7.687) 14.475 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 9.564 -9.564 -5.676) 14.669 3.004 ( 11.588 -11.588 7.799) 18.149 4.343 ( 3.981 -3.981 -6.515) 8.610 7.618 ( -6.493 6.493 -14.036) 16.773 8.137 ( -0.681 0.681 -1.793) 2.036 8.763 ( -4.176 4.176 -3.217) 6.725 9.039 ( 4.768 -4.768 -0.489) 6.760 9.519 ( 6.600 -6.600 8.267) 12.468 10.380 ( 12.184 -12.184 4.583) 17.830 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 12.350 -12.350 -6.953) 18.799 2.770 ( 15.274 -15.274 5.329) 22.248 4.116 ( 9.346 -9.346 -7.247) 15.074 7.615 ( -5.463 5.463 -10.225) 12.816 8.109 ( 1.689 -1.689 -1.085) 2.623 8.810 ( -2.465 2.465 -1.945) 3.992 8.942 ( 2.581 -2.581 -1.555) 3.967 9.437 ( 7.221 -7.221 4.981) 11.362 10.116 ( 14.089 -14.089 2.545) 20.087 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 14.583 -14.583 -5.418) 21.323 2.436 ( 17.973 -17.973 3.020) 25.597 3.742 ( 16.764 -16.764 -6.032) 24.464 7.637 ( -4.237 4.237 -5.355) 8.036 8.041 ( 3.264 -3.264 -0.458) 4.638 8.832 ( -0.839 0.839 -0.817) 1.441 8.886 ( 0.846 -0.846 -1.393) 1.837 9.307 ( 7.349 -7.349 1.851) 10.557 9.813 ( 13.987 -13.987 1.247) 19.820 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 15.879 -15.879 0.000) 22.456 2.022 ( 19.823 -19.823 0.000) 28.033 3.226 ( 24.702 -24.702 0.000) 34.933 7.688 ( -2.910 2.910 -0.000) 4.116 7.959 ( 3.568 -3.568 0.000) 5.046 8.830 ( 0.612 -0.612 0.000) 0.865 8.869 ( 0.011 -0.011 0.000) 0.015 9.158 ( 6.280 -6.280 0.000) 8.881 9.517 ( 12.330 -12.330 0.000) 17.437 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.000 0.000 25.931) 25.931 2.082 ( 0.000 0.000 25.931) 25.931 3.151 ( 0.000 0.000 34.055) 34.055 7.720 ( -0.000 -0.000 -2.128) 2.128 7.720 ( -0.000 -0.000 -2.128) 2.128 8.144 ( -0.000 -0.000 -17.564) 17.564 9.418 ( 0.000 0.000 13.132) 13.132 9.418 ( 0.000 0.000 13.132) 13.132 9.605 ( 0.000 0.000 19.428) 19.428 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 1.611 -1.611 24.634) 24.739 2.385 ( -1.612 1.612 23.150) 23.261 3.596 ( -6.768 6.768 26.391) 28.073 7.683 ( 0.274 -0.274 -5.206) 5.220 7.711 ( -1.647 1.647 -2.535) 3.443 8.007 ( -5.733 5.733 -16.902) 18.746 9.546 ( 1.988 -1.988 13.677) 13.963 9.553 ( 1.443 -1.443 13.087) 13.245 9.859 ( -1.955 1.955 20.581) 20.765 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -0.017 0.017 23.059) 23.059 2.669 ( -1.778 1.778 19.159) 19.323 4.005 ( -6.625 6.625 17.095) 19.494 7.586 ( -0.977 0.977 -12.077) 12.156 7.737 ( -3.193 3.193 -2.802) 5.314 8.014 ( -8.671 8.671 -11.944) 17.118 9.643 ( 3.344 -3.344 11.901) 12.806 9.645 ( 2.950 -2.950 13.561) 14.188 10.152 ( -2.818 2.818 20.623) 21.005 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( -1.364 1.364 20.827) 20.916 2.892 ( -0.703 0.703 14.369) 14.403 4.277 ( -4.225 4.225 8.891) 10.712 7.472 ( -3.297 3.297 -15.969) 16.635 7.790 ( -4.311 4.311 -3.024) 6.805 8.104 ( -9.268 9.268 -8.971) 15.883 9.668 ( 5.385 -5.385 9.872) 12.469 9.721 ( 3.617 -3.617 12.868) 13.847 10.443 ( -2.382 2.382 19.119) 19.413 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 1.285 -1.285 9.259) 9.436 3.119 ( -0.920 0.920 18.453) 18.498 4.410 ( -2.037 2.037 2.445) 3.779 7.378 ( -5.138 5.138 -17.187) 18.659 7.860 ( -4.848 4.848 -3.152) 7.545 8.223 ( -9.198 9.198 -7.271) 14.902 9.623 ( 7.156 -7.156 7.406) 12.540 9.773 ( 4.174 -4.174 11.841) 13.231 10.680 ( -0.415 0.415 16.123) 16.134 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 3.847 -3.847 4.375) 6.981 3.313 ( 1.554 -1.554 16.121) 16.270 4.440 ( -0.793 0.793 -2.314) 2.572 7.317 ( -6.403 6.403 -16.454) 18.781 7.936 ( -4.837 4.837 -3.013) 7.475 8.354 ( -8.698 8.698 -5.808) 13.603 9.515 ( 8.313 -8.313 4.884) 12.730 9.800 ( 4.688 -4.688 10.476) 12.398 10.817 ( 2.844 -2.844 12.257) 12.900 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 6.665 -6.665 0.346) 9.432 3.403 ( 5.617 -5.617 13.363) 15.546 4.405 ( -0.148 0.148 -5.240) 5.244 7.296 ( -7.091 7.091 -14.096) 17.299 8.010 ( -4.301 4.301 -2.506) 6.578 8.485 ( -7.754 7.754 -4.269) 11.768 9.362 ( 8.632 -8.632 2.609) 12.484 9.795 ( 5.297 -5.297 8.581) 11.390 10.825 ( 6.776 -6.776 8.268) 12.657 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 9.441 -9.441 -2.139) 13.522 3.354 ( 10.079 -10.079 9.373) 17.060 4.331 ( 1.183 -1.183 -5.697) 5.937 7.319 ( -7.136 7.136 -10.368) 14.469 8.072 ( -3.083 3.083 -1.710) 4.683 8.607 ( -6.340 6.340 -2.725) 9.371 9.190 ( 7.914 -7.914 0.845) 11.224 9.749 ( 6.124 -6.124 6.018) 10.546 10.699 ( 10.567 -10.567 4.744) 15.679 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 11.911 -11.911 -2.433) 17.019 3.160 ( 13.615 -13.615 4.489) 19.771 4.213 ( 4.672 -4.672 -3.779) 7.611 7.385 ( -6.574 6.574 -5.539) 10.822 8.106 ( -1.010 1.010 -0.800) 1.637 8.710 ( -4.579 4.579 -1.282) 6.602 9.032 ( 5.988 -5.988 -0.128) 8.470 9.650 ( 7.094 -7.094 2.955) 10.459 10.461 ( 13.356 -13.356 1.990) 18.993 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 13.777 -13.777 0.000) 19.484 2.844 ( 16.049 -16.049 0.000) 22.696 4.021 ( 10.379 -10.379 0.000) 14.678 7.492 ( -5.578 5.578 -0.000) 7.888 8.095 ( 1.508 -1.508 0.000) 2.133 8.786 ( -2.707 2.707 -0.000) 3.828 8.924 ( 3.228 -3.228 0.000) 4.565 9.495 ( 7.767 -7.767 0.000) 10.984 10.150 ( 14.515 -14.515 0.000) 20.528 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 0.000 0.000 21.446) 21.446 2.625 ( 0.000 0.000 21.446) 21.446 3.819 ( 0.000 0.000 24.513) 24.513 7.660 ( -0.000 -0.000 -3.049) 3.049 7.660 ( -0.000 -0.000 -3.049) 3.049 7.709 ( -0.000 -0.000 -20.051) 20.051 9.721 ( 0.000 0.000 13.036) 13.036 9.721 ( 0.000 0.000 13.036) 13.036 10.074 ( 0.000 0.000 20.939) 20.939 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 0.389 -0.389 19.657) 19.665 2.861 ( -0.445 0.445 18.386) 18.397 4.105 ( -2.563 2.563 18.344) 18.699 7.440 ( 1.807 -1.807 -16.578) 16.773 7.644 ( -1.779 1.779 -3.293) 4.144 7.719 ( -6.756 6.756 -7.079) 11.891 9.843 ( 2.018 -2.018 11.872) 12.210 9.846 ( 1.665 -1.665 12.272) 12.496 10.331 ( -1.799 1.799 20.053) 20.214 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 0.254 -0.254 14.334) 14.338 3.069 ( -0.746 0.746 18.169) 18.199 4.324 ( -1.613 1.613 11.089) 11.321 7.237 ( -0.840 0.840 -16.932) 16.974 7.665 ( -3.335 3.335 -3.347) 5.783 7.813 ( -8.124 8.124 -6.378) 13.140 9.895 ( 4.355 -4.355 9.845) 11.613 9.929 ( 2.652 -2.652 11.102) 11.719 10.600 ( -2.405 2.405 17.947) 18.266 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 1.848 -1.848 9.810) 10.152 3.296 ( -1.547 1.547 16.461) 16.605 4.428 ( 0.266 -0.266 4.567) 4.582 7.093 ( -3.053 3.053 -15.940) 16.515 7.717 ( -4.410 4.410 -3.210) 7.014 7.940 ( -8.907 8.907 -5.665) 13.812 9.867 ( 6.611 -6.611 7.357) 11.897 9.980 ( 3.253 -3.253 9.591) 10.637 10.835 ( -1.508 1.508 14.700) 14.854 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 4.002 -4.002 5.434) 7.846 3.504 ( -0.811 0.811 14.694) 14.738 4.425 ( 1.539 -1.539 -0.853) 2.337 7.014 ( -4.840 4.840 -13.644) 15.265 7.790 ( -4.943 4.943 -2.783) 7.524 8.088 ( -9.153 9.153 -4.577) 13.729 9.764 ( 8.388 -8.388 4.827) 12.806 10.000 ( 3.723 -3.723 7.807) 9.416 10.991 ( 0.794 -0.794 10.739) 10.798 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 6.377 -6.377 1.895) 9.215 3.649 ( 2.252 -2.252 12.495) 12.895 4.355 ( 1.391 -1.391 -4.698) 5.093 7.004 ( -6.168 6.168 -10.053) 13.309 7.876 ( -4.972 4.972 -2.014) 7.314 8.251 ( -8.865 8.865 -3.117) 12.919 9.601 ( 9.410 -9.410 2.595) 13.559 9.986 ( 4.281 -4.281 5.657) 8.285 11.036 ( 4.086 -4.086 6.658) 8.816 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 8.657 -8.657 -0.101) 12.243 3.657 ( 7.472 -7.472 7.351) 12.872 4.281 ( 0.045 -0.045 -4.301) 4.302 7.066 ( -6.936 6.936 -5.376) 11.185 7.968 ( -4.449 4.449 -1.016) 6.373 8.418 ( -7.958 7.958 -1.516) 11.356 9.403 ( 9.497 -9.497 0.910) 13.462 9.930 ( 5.094 -5.094 3.025) 7.814 10.955 ( 7.756 -7.756 2.964) 11.361 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 10.581 -10.581 0.000) 14.964 3.477 ( 11.447 -11.447 0.000) 16.189 4.251 ( 0.962 -0.962 0.000) 1.361 7.196 ( -7.058 7.058 -0.000) 9.982 8.051 ( -3.188 3.188 -0.000) 4.509 8.575 ( -6.461 6.461 -0.000) 9.138 9.200 ( 8.430 -8.430 0.000) 11.921 9.819 ( 6.146 -6.146 0.000) 8.691 10.755 ( 11.079 -11.079 0.000) 15.668 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.057 ( 0.000 0.000 16.236) 16.236 3.057 ( 0.000 0.000 16.236) 16.236 4.282 ( 0.000 0.000 16.277) 16.277 7.253 ( -0.000 -0.000 -19.181) 19.181 7.584 ( -0.000 -0.000 -3.430) 3.430 7.584 ( -0.000 -0.000 -3.430) 3.430 9.997 ( 0.000 0.000 10.800) 10.800 9.997 ( 0.000 0.000 10.800) 10.800 10.530 ( 0.000 0.000 18.379) 18.379 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( 0.517 -0.517 12.935) 12.956 3.235 ( -0.756 0.756 13.882) 13.923 4.444 ( 0.254 -0.254 11.601) 11.607 7.039 ( 0.208 -0.208 -16.717) 16.719 7.567 ( -1.824 1.824 -3.264) 4.160 7.603 ( -4.785 4.785 -3.954) 7.838 10.082 ( 2.503 -2.503 8.867) 9.548 10.093 ( 1.497 -1.497 9.145) 9.387 10.745 ( -1.589 1.589 15.639) 15.800 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( 1.825 -1.825 8.976) 9.340 3.414 ( -2.130 2.130 11.793) 12.171 4.521 ( 2.066 -2.066 6.329) 6.971 6.876 ( -1.224 1.224 -13.607) 13.717 7.592 ( -3.364 3.364 -2.833) 5.537 7.698 ( -7.246 7.246 -3.887) 10.959 10.083 ( 5.120 -5.120 6.425) 9.681 10.141 ( 2.435 -2.435 7.245) 8.021 10.947 ( -1.960 1.960 12.020) 12.336 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( 3.619 -3.619 5.018) 7.168 3.597 ( -3.055 3.055 9.481) 10.419 4.496 ( 3.970 -3.970 1.643) 5.849 6.790 ( -3.008 3.008 -9.811) 10.693 7.653 ( -4.433 4.433 -2.115) 6.617 7.840 ( -8.568 8.568 -3.034) 12.491 9.997 ( 7.415 -7.415 3.901) 11.188 10.150 ( 2.976 -2.976 5.114) 6.623 11.096 ( -0.884 0.884 7.896) 7.994 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( 5.557 -5.557 1.794) 8.060 3.757 ( -2.487 2.487 6.422) 7.322 4.390 ( 4.907 -4.907 -1.502) 7.101 6.792 ( -4.705 4.705 -5.205) 8.448 7.743 ( -4.992 4.992 -1.121) 7.148 8.017 ( -9.119 9.119 -1.622) 12.997 9.839 ( 9.039 -9.039 1.671) 12.892 10.122 ( 3.446 -3.446 2.725) 5.584 11.159 ( 1.410 -1.410 3.742) 4.240 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 7.315 -7.315 0.000) 10.345 3.816 ( 1.786 -1.786 0.000) 2.526 4.279 ( 2.798 -2.798 0.000) 3.956 6.886 ( -6.080 6.080 -0.000) 8.599 7.852 ( -5.024 5.024 -0.000) 7.105 8.215 ( -8.923 8.923 -0.000) 12.618 9.631 ( 9.788 -9.788 0.000) 13.842 10.052 ( 4.123 -4.123 0.000) 5.831 11.113 ( 4.480 -4.480 0.000) 6.336 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.361 ( 0.000 0.000 10.262) 10.262 3.361 ( 0.000 0.000 10.262) 10.262 4.574 ( 0.000 0.000 9.454) 9.454 6.863 ( -0.000 -0.000 -14.250) 14.250 7.511 ( -0.000 -0.000 -2.819) 2.819 7.511 ( -0.000 -0.000 -2.819) 2.819 10.203 ( 0.000 0.000 7.060) 7.060 10.203 ( 0.000 0.000 7.060) 7.060 10.887 ( 0.000 0.000 12.431) 12.431 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( 1.162 -1.162 6.752) 6.950 3.478 ( -1.551 1.551 7.258) 7.582 4.642 ( 1.868 -1.868 5.782) 6.357 6.724 ( -0.250 0.250 -10.093) 10.099 7.503 ( -1.817 1.817 -2.089) 3.312 7.531 ( -4.101 4.101 -2.297) 6.237 10.239 ( 2.827 -2.827 4.712) 6.180 10.255 ( 1.401 -1.401 4.860) 5.248 11.025 ( -1.386 1.386 8.497) 8.720 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.459 ( 2.692 -2.692 3.078) 4.896 3.598 ( -3.201 3.201 4.118) 6.119 4.618 ( 4.119 -4.119 2.120) 6.199 6.654 ( -1.385 1.385 -5.204) 5.560 7.545 ( -3.349 3.349 -1.126) 4.869 7.637 ( -6.842 6.842 -1.406) 9.777 10.182 ( 5.532 -5.532 2.226) 8.134 10.254 ( 2.313 -2.313 2.514) 4.126 11.135 ( -1.668 1.668 4.209) 4.825 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( 4.260 -4.260 0.000) 6.024 3.709 ( -4.078 4.078 -0.000) 5.767 4.513 ( 5.666 -5.666 0.000) 8.013 6.674 ( -3.002 3.002 -0.000) 4.246 7.628 ( -4.435 4.435 -0.000) 6.272 7.805 ( -8.457 8.457 -0.000) 11.960 10.042 ( 7.694 -7.694 0.000) 10.881 10.209 ( 2.873 -2.873 0.000) 4.063 11.188 ( -0.655 0.655 -0.000) 0.926 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( 0.000 0.000 3.535) 3.535 3.520 ( 0.000 0.000 3.535) 3.535 4.718 ( 0.000 0.000 3.176) 3.176 6.633 ( -0.000 -0.000 -5.364) 5.364 7.464 ( -0.000 -0.000 -1.107) 1.107 7.464 ( -0.000 -0.000 -1.107) 1.107 10.313 ( 0.000 0.000 2.448) 2.448 10.313 ( 0.000 0.000 2.448) 2.448 11.082 ( 0.000 0.000 4.377) 4.377 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.524 ( 1.390 -1.390 0.000) 1.966 3.561 ( -1.833 1.833 -0.000) 2.593 4.708 ( 2.392 -2.392 0.000) 3.383 6.605 ( -0.357 0.357 -0.000) 0.506 7.479 ( -1.807 1.807 -0.000) 2.555 7.504 ( -3.918 3.918 -0.000) 5.541 10.293 ( 2.941 -2.941 0.000) 4.160 10.311 ( 1.368 -1.368 0.000) 1.935 11.123 ( -1.301 1.301 -0.000) 1.841 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.000 -2.809 29.268) 29.402 1.621 ( 0.000 14.028 25.922) 29.475 2.636 ( 0.000 25.188 34.988) 43.112 7.738 ( -0.000 -1.529 -1.716) 2.299 7.840 ( 0.000 5.902 -0.502) 5.924 8.593 ( -0.000 8.492 -12.376) 15.009 9.067 ( 0.000 -6.476 11.570) 13.260 9.109 ( 0.000 -1.033 10.556) 10.606 9.298 ( 0.000 6.770 13.061) 14.711 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -6.039 1.877 25.144) 25.927 2.049 ( 2.709 15.032 23.034) 27.638 3.310 ( -8.751 20.240 25.857) 33.983 7.715 ( -4.872 -2.686 -3.056) 6.347 7.908 ( 0.157 7.420 -0.816) 7.467 8.569 ( -2.371 11.321 -14.141) 18.269 9.114 ( -0.178 -8.615 12.026) 14.795 9.233 ( 1.026 -0.181 12.469) 12.513 9.549 ( 0.503 8.805 15.642) 17.957 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -8.733 4.167 20.673) 22.826 2.426 ( 3.602 14.195 19.619) 24.482 3.853 ( -9.567 13.428 16.509) 23.331 7.717 ( -9.428 -3.543 -4.790) 11.153 7.981 ( -0.035 8.328 -2.335) 8.649 8.580 ( -3.397 12.656 -13.697) 18.955 9.149 ( -1.341 -10.724 11.880) 16.061 9.352 ( 4.167 0.846 12.532) 13.234 9.839 ( 0.708 9.715 17.260) 19.819 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -8.540 3.984 16.484) 18.988 2.730 ( 4.866 11.967 15.534) 20.204 4.212 ( -7.720 7.474 8.718) 13.837 7.736 ( -12.921 -3.871 -7.039) 15.215 8.039 ( -0.840 7.924 -4.913) 9.361 8.621 ( -3.204 12.635 -11.131) 17.140 9.169 ( -2.071 -11.875 10.742) 16.146 9.438 ( 7.683 1.383 11.968) 14.289 10.133 ( 1.488 8.935 16.966) 19.233 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( -6.006 2.220 12.141) 13.726 2.936 ( 6.768 8.524 11.423) 15.778 4.413 ( -5.461 3.388 3.098) 7.134 7.758 ( -14.717 -3.230 -9.777) 17.961 8.069 ( -2.457 5.804 -6.798) 9.271 8.680 ( -2.446 10.324 -7.714) 13.118 9.172 ( -1.802 -10.327 8.296) 13.368 9.484 ( 10.410 1.264 11.646) 15.672 10.376 ( 3.608 6.285 14.626) 16.324 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( -1.039 0.396 6.341) 6.438 3.031 ( 8.378 3.390 8.841) 12.643 4.499 ( -3.250 0.923 -0.648) 3.440 7.772 ( -14.496 -1.297 -12.557) 19.222 8.077 ( -4.643 2.154 -6.533) 8.299 8.724 ( -2.608 4.230 -4.613) 6.780 9.168 ( 0.355 -4.345 4.396) 6.191 9.500 ( 11.703 0.522 11.786) 16.617 10.513 ( 6.984 2.259 10.964) 13.194 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 0.000 -5.782 27.204) 27.812 2.197 ( 0.000 9.562 24.100) 25.927 3.363 ( 0.000 15.286 28.166) 32.046 7.681 ( -0.000 -2.908 -3.483) 4.537 7.806 ( 0.000 6.773 -2.454) 7.204 8.258 ( -0.000 9.475 -16.174) 18.745 9.340 ( 0.000 -6.554 12.612) 14.213 9.408 ( 0.000 -0.876 14.151) 14.178 9.665 ( 0.000 5.456 18.682) 19.462 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -3.801 -3.083 24.327) 24.814 2.555 ( 2.980 10.888 20.838) 23.699 3.826 ( -5.282 11.440 19.202) 22.967 7.613 ( -4.723 -3.918 -6.392) 8.861 7.847 ( 0.442 7.705 -4.710) 9.041 8.235 ( -2.670 13.553 -13.771) 19.505 9.394 ( -0.712 -9.706 12.449) 15.801 9.549 ( 2.817 -0.244 14.099) 14.380 9.959 ( -0.162 7.009 19.645) 20.859 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( -5.925 -1.396 20.430) 21.317 2.849 ( 5.256 10.562 17.280) 20.924 4.164 ( -5.797 6.429 10.816) 13.853 7.553 ( -8.404 -3.112 -10.213) 13.588 7.867 ( -1.479 6.806 -7.031) 9.897 8.303 ( -2.625 15.781 -9.606) 18.660 9.416 ( -1.441 -12.452 11.356) 16.914 9.656 ( 5.947 0.352 13.153) 14.440 10.263 ( 0.408 6.970 19.168) 20.400 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -5.349 -1.501 15.482) 16.449 3.067 ( 7.282 8.656 14.253) 18.197 4.359 ( -4.689 2.680 4.205) 6.844 7.501 ( -10.367 -0.961 -13.626) 17.148 7.882 ( -4.858 4.147 -7.340) 9.730 8.419 ( -1.195 16.421 -6.714) 17.780 9.399 ( -1.438 -14.105 9.316) 16.965 9.722 ( 8.493 0.566 12.113) 14.805 10.529 ( 2.066 5.107 16.940) 17.813 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( -0.893 -2.040 8.644) 8.926 3.211 ( 7.884 4.318 13.209) 15.978 4.442 ( -3.284 0.769 -0.536) 3.415 7.459 ( -10.958 1.491 -15.481) 19.026 7.907 ( -8.188 0.876 -6.406) 10.433 8.541 ( 0.204 15.042 -4.863) 15.810 9.341 ( -0.414 -13.583 6.498) 15.063 9.755 ( 9.934 0.306 11.221) 14.990 10.704 ( 4.931 1.689 13.451) 14.426 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( 5.659 -2.467 1.901) 6.460 3.283 ( 8.164 -1.917 12.534) 15.081 4.449 ( -1.624 0.058 -3.663) 4.007 7.434 ( -10.726 3.494 -15.416) 19.103 7.942 ( -10.478 -2.005 -4.988) 11.777 8.638 ( 0.512 10.253 -3.210) 10.756 9.254 ( 1.719 -9.534 3.263) 10.223 9.760 ( 10.572 -0.269 10.114) 14.633 10.754 ( 8.626 -2.564 9.531) 13.108 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 10.994 -3.769 -2.455) 11.879 3.255 ( 10.521 -7.447 10.283) 16.489 4.398 ( 0.899 -0.873 -5.317) 5.463 7.433 ( -9.892 4.711 -13.554) 17.428 7.983 ( -11.074 -4.186 -3.408) 12.319 8.679 ( -1.401 0.469 -1.605) 2.181 9.173 ( 5.098 -0.697 0.260) 5.152 9.735 ( 11.129 -0.902 8.307) 13.916 10.667 ( 12.452 -6.746 5.931) 15.354 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 15.313 -5.128 -4.359) 16.727 3.106 ( 13.921 -11.399 7.054) 19.327 4.279 ( 5.066 -3.564 -5.581) 8.338 7.459 ( -8.515 5.113 -10.125) 14.183 8.016 ( -9.479 -5.719 -1.864) 11.226 8.645 ( -5.415 -10.046 -0.897) 11.448 9.135 ( 8.703 8.598 -1.229) 12.296 9.671 ( 12.055 -1.395 5.678) 13.398 10.461 ( 15.539 -9.932 3.143) 18.708 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 19.232 -5.526 -3.625) 20.336 2.843 ( 17.241 -13.748 3.553) 22.336 4.062 ( 11.269 -8.635 -4.233) 14.814 7.514 ( -6.770 4.859 -5.420) 9.941 8.019 ( -5.781 -6.739 -0.591) 8.899 8.577 ( -10.136 -14.511 -0.876) 17.722 9.131 ( 10.855 11.957 -0.963) 16.178 9.557 ( 13.207 -1.526 2.635) 13.554 10.173 ( 17.104 -11.394 1.262) 20.591 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 22.792 -4.339 -0.000) 23.201 2.485 ( 20.145 -14.841 0.000) 25.022 3.727 ( 18.885 -15.121 0.000) 24.193 7.601 ( -4.906 4.068 -0.000) 6.373 7.979 ( -2.120 -7.359 0.000) 7.659 8.542 ( -13.775 -14.251 0.000) 19.820 9.131 ( 11.760 11.297 -0.000) 16.307 9.400 ( 13.799 -1.046 -0.000) 13.839 9.855 ( 16.945 -10.936 -0.000) 20.167 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 0.000 -5.252 22.581) 23.184 2.708 ( 0.000 6.952 20.359) 21.513 3.917 ( 0.000 7.255 20.374) 21.627 7.550 ( -0.000 -4.732 -9.497) 10.610 7.719 ( -0.000 4.654 -5.306) 7.058 7.914 ( 0.000 13.084 -11.676) 17.536 9.634 ( 0.000 -7.439 12.730) 14.744 9.724 ( 0.000 0.116 13.200) 13.201 10.123 ( 0.000 4.344 20.622) 21.074 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -2.915 -4.387 19.969) 20.652 2.991 ( 3.232 8.191 17.183) 19.308 4.191 ( -2.489 4.099 12.922) 13.783 7.386 ( -2.853 -2.748 -13.795) 14.353 7.705 ( -2.173 3.624 -6.568) 7.810 7.996 ( -1.521 16.415 -7.059) 17.933 9.671 ( -0.574 -10.902 11.490) 15.849 9.852 ( 3.399 0.266 12.108) 12.579 10.413 ( -0.461 5.365 19.358) 20.093 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( -3.624 -3.838 15.772) 16.632 3.215 ( 5.348 7.907 14.756) 17.574 4.355 ( -2.423 0.752 6.124) 6.629 7.248 ( -5.412 -0.180 -15.487) 16.406 7.709 ( -5.935 1.602 -6.184) 8.719 8.138 ( -0.505 18.374 -5.419) 19.163 9.658 ( -0.651 -13.786 9.499) 16.754 9.931 ( 6.120 0.464 10.638) 12.281 10.681 ( 0.353 4.606 16.777) 17.401 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( -0.212 -3.621 9.645) 10.304 3.393 ( 5.330 5.255 14.128) 15.988 4.411 ( -1.611 -1.088 0.587) 2.030 7.155 ( -7.326 2.003 -15.243) 17.031 7.736 ( -9.385 -0.619 -5.378) 10.834 8.296 ( 0.971 19.137 -4.355) 19.650 9.587 ( 0.069 -15.488 6.955) 16.978 9.969 ( 7.813 0.430 9.165) 12.051 10.879 ( 2.421 2.189 13.180) 13.578 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 5.124 -3.822 3.879) 7.477 3.526 ( 5.529 0.306 13.529) 14.618 4.393 ( -0.868 -0.996 -3.539) 3.777 7.115 ( -8.581 3.701 -13.326) 16.276 7.785 ( -11.934 -2.521 -4.190) 12.898 8.448 ( 2.182 18.076 -3.231) 18.492 9.465 ( 1.331 -15.361 4.268) 15.998 9.973 ( 8.749 0.077 7.572) 11.571 10.967 ( 5.535 -1.353 9.188) 10.811 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( 9.663 -4.814 0.170) 10.797 3.562 ( 8.126 -5.555 10.806) 14.617 4.342 ( -0.103 0.247 -5.212) 5.219 7.132 ( -9.173 4.845 -9.928) 14.359 7.853 ( -13.158 -3.944 -2.742) 14.007 8.578 ( 2.438 13.876 -1.929) 14.220 9.314 ( 2.925 -12.342 1.852) 12.819 9.942 ( 9.576 -0.488 5.536) 11.071 10.928 ( 9.223 -5.267 5.412) 11.920 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 13.380 -5.870 -1.185) 14.659 3.451 ( 11.636 -10.193 5.493) 16.415 4.285 ( 1.886 -0.035 -3.481) 3.960 7.208 ( -9.030 5.391 -5.346) 11.797 7.928 ( -12.710 -4.975 -1.266) 13.708 8.652 ( 0.490 3.886 -0.672) 3.974 9.179 ( 5.416 -3.912 0.168) 6.683 9.866 ( 10.728 -1.109 2.927) 11.175 10.764 ( 12.824 -8.726 2.276) 15.677 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 16.586 -6.242 -0.000) 17.722 3.199 ( 14.661 -12.551 0.000) 19.300 4.204 ( 5.911 -3.437 -0.000) 6.838 7.337 ( -8.176 5.388 0.000) 9.791 7.993 ( -10.217 -5.761 0.000) 11.729 8.635 ( -4.392 -9.269 0.000) 10.257 9.121 ( 8.794 7.586 -0.000) 11.613 9.736 ( 12.153 -1.557 -0.000) 12.253 10.499 ( 15.615 -10.950 -0.000) 19.072 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 0.000 -4.143 17.072) 17.568 3.120 ( 0.000 5.295 15.531) 16.409 4.302 ( 0.000 1.344 13.550) 13.616 7.224 ( -0.000 -1.915 -16.968) 17.076 7.598 ( -0.000 1.180 -4.730) 4.875 7.748 ( 0.000 13.223 -4.651) 14.017 9.905 ( 0.000 -7.950 10.660) 13.298 10.000 ( 0.000 0.167 10.653) 10.654 10.573 ( 0.000 3.615 18.096) 18.454 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -1.532 -4.200 13.978) 14.676 3.333 ( 2.081 6.356 12.658) 14.316 4.427 ( -0.170 -1.422 7.951) 8.079 7.033 ( -1.725 -0.351 -15.496) 15.596 7.576 ( -4.325 0.154 -4.790) 6.455 7.875 ( -0.170 17.020 -4.108) 17.509 9.905 ( -0.081 -11.558 8.698) 14.466 10.093 ( 3.342 0.172 8.805) 9.419 10.812 ( -0.473 4.081 15.030) 15.581 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 0.484 -4.085 9.174) 10.054 3.516 ( 1.692 5.899 11.221) 12.789 4.454 ( 0.845 -3.683 2.761) 4.680 6.907 ( -4.060 1.338 -13.112) 13.791 7.590 ( -8.239 -1.268 -4.167) 9.320 8.038 ( 0.883 19.520 -3.424) 19.838 9.840 ( 0.440 -14.428 6.248) 15.729 10.133 ( 5.590 0.275 6.883) 8.872 11.006 ( 0.462 2.909 11.200) 11.580 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( 4.475 -4.300 4.333) 7.569 3.682 ( 1.010 3.647 10.173) 10.854 4.396 ( 1.890 -4.309 -1.584) 4.964 6.859 ( -6.183 2.900 -9.654) 11.826 7.639 ( -11.366 -2.623 -3.003) 12.045 8.218 ( 2.145 20.489 -2.419) 20.742 9.710 ( 1.424 -16.077 3.696) 16.558 10.131 ( 6.906 0.220 4.907) 8.475 11.113 ( 2.648 0.418 7.100) 7.589 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 8.070 -5.055 1.100) 9.585 3.781 ( 3.321 -1.273 7.288) 8.110 4.300 ( 1.650 -2.090 -3.525) 4.418 6.895 ( -7.821 4.186 -5.173) 10.269 7.719 ( -13.339 -3.669 -1.510) 13.917 8.397 ( 3.062 19.408 -1.189) 19.684 9.532 ( 2.424 -16.048 1.485) 16.298 10.091 ( 7.932 -0.087 2.659) 8.366 11.111 ( 5.772 -2.815 3.234) 7.191 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( 10.980 -5.766 -0.000) 12.402 3.706 ( 8.243 -7.564 0.000) 11.188 4.264 ( 0.434 1.184 -0.000) 1.261 7.014 ( -8.802 5.050 0.000) 10.148 7.821 ( -13.866 -4.414 0.000) 14.551 8.555 ( 3.026 14.967 -0.000) 15.270 9.336 ( 3.408 -13.146 0.000) 13.581 10.006 ( 9.185 -0.588 -0.000) 9.204 10.991 ( 9.364 -6.108 -0.000) 11.180 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( 0.000 -3.137 10.796) 11.243 3.411 ( 0.000 4.212 9.820) 10.685 4.545 ( 0.000 -2.480 7.922) 8.302 6.860 ( -0.000 -0.210 -13.717) 13.719 7.505 ( -0.000 -0.492 -3.364) 3.400 7.662 ( 0.000 12.700 -3.037) 13.058 10.109 ( -0.000 -8.174 7.014) 10.771 10.202 ( 0.000 -0.105 6.889) 6.889 10.924 ( 0.000 2.998 12.187) 12.551 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 0.679 -3.570 7.119) 7.993 3.560 ( -0.382 5.258 6.939) 8.714 4.562 ( 1.539 -4.967 3.916) 6.510 6.734 ( -1.471 0.580 -9.713) 9.841 7.488 ( -5.012 -1.369 -2.745) 5.876 7.801 ( 0.460 17.179 -2.295) 17.338 10.059 ( 0.409 -11.833 4.655) 12.722 10.248 ( 3.098 -0.098 4.634) 5.575 11.080 ( -0.401 3.183 8.119) 8.730 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( 3.406 -3.999 2.974) 6.036 3.701 ( -1.945 5.453 4.369) 7.253 4.491 ( 3.413 -6.580 0.682) 7.443 6.692 ( -3.668 1.774 -5.082) 6.513 7.523 ( -9.058 -2.347 -1.535) 9.482 7.984 ( 1.492 19.986 -1.252) 20.081 9.937 ( 1.175 -14.654 2.170) 14.861 10.240 ( 5.116 0.070 2.385) 5.645 11.180 ( 0.561 2.003 3.908) 4.428 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( 6.026 -4.637 0.000) 7.604 3.809 ( -1.575 4.040 -0.000) 4.336 4.369 ( 4.251 -6.217 0.000) 7.531 6.745 ( -5.915 3.066 0.000) 6.662 7.604 ( -11.912 -3.143 0.000) 12.320 8.189 ( 2.500 20.902 -0.000) 21.051 9.753 ( 1.947 -16.232 0.000) 16.348 10.188 ( 6.523 0.118 -0.000) 6.524 11.195 ( 2.727 -0.176 -0.000) 2.732 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( 0.000 -2.534 3.723) 4.503 3.563 ( -0.000 3.635 3.376) 4.961 4.666 ( -0.000 -4.350 2.685) 5.112 6.636 ( 0.000 0.299 -5.240) 5.248 7.450 ( 0.000 -1.174 -1.279) 1.736 7.613 ( -0.000 12.580 -1.146) 12.632 10.218 ( 0.000 -8.245 2.440) 8.598 10.309 ( -0.000 -0.320 2.379) 2.400 11.114 ( 0.000 2.615 4.279) 5.015 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.468 ( 1.753 -3.293 0.000) 3.730 3.641 ( -1.641 4.939 -0.000) 5.204 4.607 ( 2.201 -6.227 0.000) 6.604 6.619 ( -1.423 0.809 0.000) 1.637 7.456 ( -5.185 -1.815 0.000) 5.494 7.774 ( 0.648 17.232 -0.000) 17.245 10.113 ( 0.613 -11.902 0.000) 11.917 10.301 ( 2.975 -0.222 -0.000) 2.983 11.174 ( -0.364 2.852 -0.000) 2.875 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 0.000 -1.007 21.558) 21.581 2.922 ( 0.000 11.259 17.754) 21.023 4.087 ( 0.000 6.747 12.792) 14.463 7.448 ( -0.000 -4.448 -8.989) 10.029 7.849 ( -0.000 6.340 -8.929) 10.951 8.277 ( 0.000 17.728 -8.510) 19.665 9.398 ( -0.000 -12.682 11.555) 17.157 9.724 ( 0.000 -0.041 13.626) 13.626 10.272 ( 0.000 8.555 18.931) 20.774 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -2.268 0.325 17.915) 18.061 3.210 ( 3.988 10.521 14.651) 18.473 4.264 ( -2.742 2.037 6.643) 7.470 7.312 ( -4.792 -3.814 -11.134) 12.707 7.807 ( -1.659 5.136 -10.900) 12.163 8.413 ( 0.081 18.318 -4.896) 18.962 9.370 ( -0.773 -14.318 10.000) 17.481 9.855 ( 2.956 0.116 12.187) 12.541 10.569 ( 1.105 8.021 16.939) 18.774 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -1.803 0.489 13.413) 13.542 3.402 ( 7.625 8.033 12.028) 16.350 4.355 ( -3.803 -0.579 1.772) 4.235 7.218 ( -8.671 -2.553 -12.380) 15.328 7.764 ( -4.100 3.342 -10.671) 11.909 8.561 ( 0.942 15.470 -2.747) 15.740 9.321 ( -0.861 -13.080 7.540) 15.123 9.938 ( 5.599 0.124 10.619) 12.005 10.801 ( 3.234 5.651 13.767) 15.229 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 1.848 0.144 7.741) 7.960 3.495 ( 9.815 3.135 10.625) 14.800 4.389 ( -3.480 -0.599 -1.618) 3.884 7.170 ( -11.254 -0.901 -12.467) 16.819 7.737 ( -6.742 1.149 -9.113) 11.394 8.662 ( 0.998 6.712 -0.683) 6.820 9.276 ( 0.605 -5.934 4.045) 7.207 9.975 ( 7.636 0.049 9.181) 11.941 10.928 ( 6.299 2.029 9.991) 11.984 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( 0.000 -3.059 17.273) 17.542 3.285 ( 0.000 8.768 13.784) 16.336 4.322 ( 0.000 0.122 8.010) 8.011 7.177 ( -0.000 -2.283 -14.186) 14.368 7.640 ( -0.000 2.581 -8.068) 8.470 8.138 ( 0.000 19.734 -4.514) 20.244 9.647 ( -0.000 -14.107 9.978) 17.279 10.002 ( 0.000 0.051 10.561) 10.561 10.687 ( 0.000 6.145 16.730) 17.823 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( -0.759 -2.172 13.551) 13.745 3.504 ( 3.145 8.174 10.956) 14.027 4.376 ( -1.073 -2.896 3.414) 4.604 7.019 ( -3.604 -1.087 -13.571) 14.084 7.589 ( -3.196 1.208 -7.702) 8.426 8.323 ( 0.809 20.678 -3.266) 20.950 9.578 ( -0.397 -16.205 7.885) 18.026 10.096 ( 2.904 0.063 8.688) 9.161 10.920 ( 0.996 5.009 13.209) 14.162 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( 1.761 -1.860 8.511) 8.888 3.653 ( 4.982 5.342 9.675) 12.123 4.367 ( -1.243 -3.369 -0.523) 3.629 6.928 ( -6.852 0.278 -11.812) 13.658 7.568 ( -6.427 -0.334 -6.368) 9.053 8.505 ( 2.075 18.944 -2.128) 19.175 9.471 ( -0.259 -16.022 5.303) 16.878 10.139 ( 5.192 0.162 6.815) 8.569 11.069 ( 3.174 2.410 9.284) 10.103 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 6.530 -1.826 3.359) 7.567 3.726 ( 6.225 -0.510 8.832) 10.818 4.331 ( -0.795 -0.715 -3.133) 3.311 6.913 ( -9.316 1.612 -8.834) 12.940 7.584 ( -9.267 -1.769 -4.374) 10.399 8.643 ( 2.565 11.904 -0.797) 12.203 9.353 ( 0.973 -10.700 2.476) 11.026 10.138 ( 7.003 0.222 4.891) 8.544 11.108 ( 6.288 -0.961 5.500) 8.409 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( 11.167 -1.902 0.251) 11.331 3.683 ( 8.502 -6.806 5.266) 12.097 4.309 ( 0.434 2.391 -2.616) 3.570 6.976 ( -10.849 2.738 -4.766) 12.162 7.637 ( -11.228 -3.047 -2.132) 11.828 8.676 ( 0.832 -3.007 0.232) 3.128 9.287 ( 4.211 2.361 0.274) 4.835 10.095 ( 8.683 0.175 2.662) 9.083 11.029 ( 9.975 -4.337 2.301) 11.118 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( 14.886 -1.550 -0.000) 14.966 3.501 ( 11.534 -9.740 0.000) 15.096 4.303 ( 2.964 1.659 -0.000) 3.397 7.112 ( -11.423 3.518 0.000) 11.953 7.717 ( -11.918 -4.172 0.000) 12.627 8.572 ( -1.973 -14.981 0.000) 15.110 9.311 ( 7.786 12.450 -0.000) 14.684 10.002 ( 10.469 0.041 -0.000) 10.470 10.840 ( 13.717 -6.936 -0.000) 15.371 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( -0.000 -3.520 11.351) 11.884 3.543 ( -0.000 7.106 8.727) 11.254 4.463 ( -0.000 -4.551 4.501) 6.400 6.855 ( 0.000 -0.253 -12.666) 12.668 7.493 ( 0.000 -0.392 -4.903) 4.919 8.053 ( 0.000 20.471 -2.969) 20.685 9.841 ( 0.000 -14.911 6.712) 16.352 10.200 ( -0.000 -0.046 6.637) 6.637 11.011 ( -0.000 4.311 11.226) 12.025 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( 1.296 -3.013 7.285) 7.989 3.702 ( 0.629 6.747 6.147) 9.149 4.429 ( 0.808 -6.226 1.322) 6.416 6.747 ( -2.927 0.440 -9.091) 9.561 7.457 ( -4.084 -1.166 -3.897) 5.764 8.262 ( 1.191 21.823 -1.937) 21.942 9.720 ( -0.025 -17.174 4.330) 17.711 10.247 ( 2.710 0.035 4.481) 5.237 11.155 ( 0.948 3.031 7.128) 7.803 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( 4.835 -2.751 2.806) 6.230 3.821 ( 0.658 4.152 4.327) 6.033 4.345 ( 1.844 -5.194 -0.939) 5.591 6.729 ( -6.033 1.358 -4.798) 7.827 7.471 ( -7.531 -1.932 -2.119) 8.058 8.469 ( 2.577 20.453 -0.857) 20.633 9.555 ( 0.197 -17.272 1.904) 17.378 10.244 ( 4.841 0.219 2.331) 5.377 11.214 ( 3.115 0.728 3.253) 4.562 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 8.383 -2.544 -0.000) 8.761 3.843 ( 3.702 -2.260 -0.000) 4.337 4.282 ( 1.219 -0.198 -0.000) 1.235 6.807 ( -8.752 2.222 0.000) 9.030 7.534 ( -10.038 -2.568 0.000) 10.362 8.633 ( 3.052 13.546 -0.000) 13.885 9.382 ( 1.165 -12.190 0.000) 12.245 10.195 ( 6.737 0.295 -0.000) 6.744 11.172 ( 6.249 -1.959 -0.000) 6.548 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.417 ( 0.000 -3.378 4.008) 5.241 3.678 ( -0.000 6.223 2.987) 6.903 4.532 ( -0.000 -7.070 1.505) 7.229 6.645 ( 0.000 0.453 -4.980) 5.001 7.416 ( 0.000 -1.615 -1.733) 2.369 8.005 ( -0.000 20.776 -1.111) 20.806 9.946 ( 0.000 -15.241 2.361) 15.422 10.302 ( -0.000 -0.189 2.263) 2.271 11.186 ( -0.000 3.309 3.926) 5.134 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( 2.424 -3.132 0.000) 3.960 3.774 ( -1.015 6.313 -0.000) 6.394 4.443 ( 1.806 -7.519 0.000) 7.733 6.639 ( -2.750 0.808 0.000) 2.866 7.412 ( -4.340 -1.826 0.000) 4.708 8.239 ( 1.310 22.173 -0.000) 22.211 9.770 ( 0.130 -17.458 0.000) 17.459 10.299 ( 2.611 0.002 -0.000) 2.611 11.237 ( 0.935 2.345 -0.000) 2.525 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( -0.000 -0.952 10.520) 10.563 3.717 ( -0.000 7.501 7.210) 10.404 4.350 ( -0.000 -4.879 1.315) 5.053 6.843 ( 0.000 -0.967 -11.102) 11.144 7.495 ( 0.000 0.810 -7.275) 7.320 8.530 ( 0.000 18.739 -1.722) 18.818 9.467 ( 0.000 -15.779 5.587) 16.739 10.199 ( -0.000 -0.092 6.602) 6.603 11.106 ( -0.000 3.717 9.222) 9.943 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 2.160 -0.257 6.405) 6.764 3.834 ( 2.740 3.569 4.595) 6.431 4.312 ( -0.631 -2.789 -0.116) 2.862 6.749 ( -4.114 -0.373 -7.942) 8.952 7.445 ( -2.981 0.276 -5.547) 6.303 8.682 ( 0.835 8.963 -0.068) 9.002 9.368 ( 0.332 -7.942 2.651) 8.379 10.247 ( 2.433 -0.054 4.550) 5.160 11.207 ( 2.232 1.358 5.412) 6.010 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.353 ( -0.000 -1.906 3.899) 4.341 3.827 ( -0.000 6.001 2.396) 6.462 4.368 ( -0.000 -6.345 0.378) 6.356 6.654 ( 0.000 0.218 -4.595) 4.600 7.385 ( 0.000 -0.889 -2.400) 2.559 8.500 ( 0.000 20.375 -0.732) 20.388 9.555 ( 0.000 -17.235 2.028) 17.354 10.300 ( -0.000 -0.026 2.231) 2.231 11.250 ( -0.000 1.994 3.227) 3.793 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.01e-04 3.39e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.341 ( 3.265 -0.913 -0.000) 3.391 3.888 ( 0.661 1.979 -0.000) 2.086 4.309 ( 0.823 -2.487 0.000) 2.620 6.653 ( -3.877 0.358 0.000) 3.893 7.382 ( -3.298 -0.637 0.000) 3.359 8.680 ( 1.034 10.973 -0.000) 11.021 9.399 ( 0.368 -9.838 0.000) 9.845 10.300 ( 2.341 0.050 -0.000) 2.341 11.270 ( 2.195 0.327 -0.000) 2.219 =================== 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 3/30375 10.0 5121.214 5121.214 5121.214 -0.000 0.000 0.000 3/30375 20.0 2896.406 2896.406 2896.406 -0.000 0.000 0.000 3/30375 30.0 1307.636 1307.636 1307.636 -0.000 0.000 0.000 3/30375 40.0 786.393 786.393 786.393 -0.000 0.000 0.000 3/30375 50.0 543.741 543.741 543.741 -0.000 0.000 0.000 3/30375 60.0 390.420 390.420 390.420 -0.000 0.000 0.000 3/30375 70.0 287.806 287.806 287.806 -0.000 0.000 0.000 3/30375 80.0 219.094 219.094 219.094 -0.000 0.000 0.000 3/30375 90.0 172.601 172.601 172.601 -0.000 0.000 0.000 3/30375 100.0 140.406 140.406 140.406 -0.000 0.000 0.000 3/30375 110.0 117.458 117.458 117.458 -0.000 0.000 0.000 3/30375 120.0 100.602 100.602 100.602 -0.000 0.000 0.000 3/30375 130.0 87.863 87.863 87.863 -0.000 0.000 0.000 3/30375 140.0 77.982 77.982 77.982 -0.000 0.000 0.000 3/30375 150.0 70.136 70.136 70.136 -0.000 0.000 0.000 3/30375 160.0 63.777 63.777 63.777 -0.000 0.000 0.000 3/30375 170.0 58.528 58.528 58.528 -0.000 0.000 0.000 3/30375 180.0 54.127 54.127 54.127 -0.000 0.000 0.000 3/30375 190.0 50.384 50.384 50.384 -0.000 0.000 0.000 3/30375 200.0 47.163 47.163 47.163 -0.000 0.000 0.000 3/30375 210.0 44.359 44.359 44.359 -0.000 0.000 0.000 3/30375 220.0 41.896 41.896 41.896 -0.000 0.000 0.000 3/30375 230.0 39.714 39.714 39.714 -0.000 0.000 0.000 3/30375 240.0 37.765 37.765 37.765 -0.000 0.000 0.000 3/30375 250.0 36.014 36.014 36.014 -0.000 0.000 0.000 3/30375 260.0 34.431 34.431 34.431 -0.000 0.000 0.000 3/30375 270.0 32.992 32.992 32.992 -0.000 0.000 0.000 3/30375 280.0 31.677 31.677 31.677 -0.000 0.000 0.000 3/30375 290.0 30.470 30.470 30.470 -0.000 0.000 0.000 3/30375 300.0 29.359 29.359 29.359 -0.000 0.000 0.000 3/30375 310.0 28.331 28.331 28.331 -0.000 0.000 0.000 3/30375 320.0 27.377 27.377 27.377 -0.000 0.000 0.000 3/30375 330.0 26.490 26.490 26.490 -0.000 0.000 0.000 3/30375 340.0 25.662 25.662 25.662 -0.000 0.000 0.000 3/30375 350.0 24.887 24.887 24.887 -0.000 0.000 0.000 3/30375 360.0 24.160 24.160 24.160 -0.000 0.000 0.000 3/30375 370.0 23.477 23.477 23.477 -0.000 0.000 0.000 3/30375 380.0 22.833 22.833 22.833 -0.000 0.000 0.000 3/30375 390.0 22.225 22.225 22.225 -0.000 0.000 0.000 3/30375 400.0 21.651 21.651 21.651 -0.000 0.000 0.000 3/30375 410.0 21.107 21.107 21.107 -0.000 0.000 0.000 3/30375 420.0 20.590 20.590 20.590 -0.000 0.000 0.000 3/30375 430.0 20.100 20.100 20.100 -0.000 0.000 0.000 3/30375 440.0 19.633 19.633 19.633 -0.000 0.000 0.000 3/30375 450.0 19.188 19.188 19.188 -0.000 0.000 0.000 3/30375 460.0 18.764 18.764 18.764 -0.000 0.000 0.000 3/30375 470.0 18.359 18.359 18.359 -0.000 0.000 0.000 3/30375 480.0 17.972 17.972 17.972 -0.000 0.000 0.000 3/30375 490.0 17.601 17.601 17.601 -0.000 0.000 0.000 3/30375 500.0 17.246 17.246 17.246 -0.000 0.000 0.000 3/30375 510.0 16.905 16.905 16.905 -0.000 0.000 0.000 3/30375 520.0 16.578 16.578 16.578 -0.000 0.000 0.000 3/30375 530.0 16.263 16.263 16.263 -0.000 0.000 0.000 3/30375 540.0 15.961 15.961 15.961 -0.000 0.000 0.000 3/30375 550.0 15.670 15.670 15.670 -0.000 0.000 0.000 3/30375 560.0 15.390 15.390 15.390 -0.000 0.000 0.000 3/30375 570.0 15.120 15.120 15.120 -0.000 0.000 0.000 3/30375 580.0 14.859 14.859 14.859 -0.000 0.000 0.000 3/30375 590.0 14.607 14.607 14.607 -0.000 0.000 0.000 3/30375 600.0 14.364 14.364 14.364 -0.000 0.000 0.000 3/30375 610.0 14.130 14.130 14.130 -0.000 0.000 0.000 3/30375 620.0 13.903 13.903 13.903 -0.000 0.000 0.000 3/30375 630.0 13.683 13.683 13.683 -0.000 0.000 0.000 3/30375 640.0 13.470 13.470 13.470 -0.000 0.000 0.000 3/30375 650.0 13.264 13.264 13.264 -0.000 0.000 0.000 3/30375 660.0 13.064 13.064 13.064 -0.000 0.000 0.000 3/30375 670.0 12.870 12.870 12.870 -0.000 0.000 0.000 3/30375 680.0 12.682 12.682 12.682 -0.000 0.000 0.000 3/30375 690.0 12.500 12.500 12.500 -0.000 0.000 0.000 3/30375 700.0 12.323 12.323 12.323 -0.000 0.000 0.000 3/30375 710.0 12.151 12.151 12.151 -0.000 0.000 0.000 3/30375 720.0 11.983 11.983 11.983 -0.000 0.000 0.000 3/30375 730.0 11.821 11.821 11.821 -0.000 0.000 0.000 3/30375 740.0 11.663 11.663 11.663 -0.000 0.000 0.000 3/30375 750.0 11.509 11.509 11.509 -0.000 0.000 0.000 3/30375 760.0 11.359 11.359 11.359 -0.000 0.000 0.000 3/30375 770.0 11.213 11.213 11.213 -0.000 0.000 0.000 3/30375 780.0 11.070 11.070 11.070 -0.000 0.000 0.000 3/30375 790.0 10.932 10.932 10.932 -0.000 0.000 0.000 3/30375 800.0 10.797 10.797 10.797 -0.000 0.000 0.000 3/30375 810.0 10.665 10.665 10.665 -0.000 0.000 0.000 3/30375 820.0 10.536 10.536 10.536 -0.000 0.000 0.000 3/30375 830.0 10.411 10.411 10.411 -0.000 0.000 0.000 3/30375 840.0 10.288 10.288 10.288 -0.000 0.000 0.000 3/30375 850.0 10.169 10.169 10.169 -0.000 0.000 0.000 3/30375 860.0 10.052 10.052 10.052 -0.000 0.000 0.000 3/30375 870.0 9.938 9.938 9.938 -0.000 0.000 0.000 3/30375 880.0 9.826 9.826 9.826 -0.000 0.000 0.000 3/30375 890.0 9.717 9.717 9.717 -0.000 0.000 0.000 3/30375 900.0 9.610 9.610 9.610 -0.000 0.000 0.000 3/30375 910.0 9.506 9.506 9.506 -0.000 0.000 0.000 3/30375 920.0 9.404 9.404 9.404 -0.000 0.000 0.000 3/30375 930.0 9.304 9.304 9.304 -0.000 0.000 0.000 3/30375 940.0 9.207 9.207 9.207 -0.000 0.000 0.000 3/30375 950.0 9.111 9.111 9.111 -0.000 0.000 0.000 3/30375 960.0 9.017 9.017 9.017 -0.000 0.000 0.000 3/30375 970.0 8.926 8.926 8.926 -0.000 0.000 0.000 3/30375 980.0 8.836 8.836 8.836 -0.000 0.000 0.000 3/30375 990.0 8.748 8.748 8.748 -0.000 0.000 0.000 3/30375 1000.0 8.661 8.661 8.661 -0.000 0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:29:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|