----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:29:33]------------------------- 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 3.032647135000000 3.032647135000000 b 3.032647135000000 0.000000000000000 3.032647135000000 c 3.032647135000000 3.032647135000000 0.000000000000000 Atomic positions (fractional): *1 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 *2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.065294270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.065294270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.065294270000000 Atomic positions (fractional): *1 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 1 3 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 1 4 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 1 *5 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 2 6 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 2 7 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 2 8 Si 0.50000000000000 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 12.130588540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.130588540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.130588540000000 Atomic positions (fractional): *1 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 1 3 Zr 0.25000000000000 0.50000000000000 0.00000000000000 91.224 > 1 4 Zr 0.75000000000000 0.50000000000000 0.00000000000000 91.224 > 1 5 Zr 0.25000000000000 0.00000000000000 0.50000000000000 91.224 > 1 6 Zr 0.75000000000000 0.00000000000000 0.50000000000000 91.224 > 1 7 Zr 0.25000000000000 0.50000000000000 0.50000000000000 91.224 > 1 8 Zr 0.75000000000000 0.50000000000000 0.50000000000000 91.224 > 1 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 1 10 Zr 0.75000000000000 0.25000000000000 0.25000000000000 91.224 > 1 11 Zr 0.25000000000000 0.75000000000000 0.25000000000000 91.224 > 1 12 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 1 13 Zr 0.25000000000000 0.25000000000000 0.75000000000000 91.224 > 1 14 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 1 15 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 1 16 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 > 1 17 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 > 1 18 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 1 19 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 1 20 Zr 0.50000000000000 0.50000000000000 0.25000000000000 91.224 > 1 21 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 > 1 22 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 1 23 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 1 24 Zr 0.50000000000000 0.50000000000000 0.75000000000000 91.224 > 1 25 Zr 0.00000000000000 0.25000000000000 0.00000000000000 91.224 > 1 26 Zr 0.50000000000000 0.25000000000000 0.00000000000000 91.224 > 1 27 Zr 0.00000000000000 0.75000000000000 0.00000000000000 91.224 > 1 28 Zr 0.50000000000000 0.75000000000000 0.00000000000000 91.224 > 1 29 Zr 0.00000000000000 0.25000000000000 0.50000000000000 91.224 > 1 30 Zr 0.50000000000000 0.25000000000000 0.50000000000000 91.224 > 1 31 Zr 0.00000000000000 0.75000000000000 0.50000000000000 91.224 > 1 32 Zr 0.50000000000000 0.75000000000000 0.50000000000000 91.224 > 1 *33 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 2 34 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 2 35 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 2 36 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 2 37 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 2 38 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 2 39 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 2 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 2 41 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 2 42 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 2 43 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 2 44 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 2 45 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 2 46 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 2 47 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 2 48 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 2 49 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 2 50 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 2 51 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 2 52 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 2 53 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 2 54 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 2 55 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 2 56 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 2 57 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 2 58 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 2 59 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 2 60 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 2 61 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 2 62 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 2 63 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 2 64 Si 0.75000000000000 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 ---------------------------- 16.1533046 0.0000000 0.0000000 0.0000000 16.1533046 0.0000000 0.0000000 0.0000000 16.1533046 -------------------------- Born effective charges -------------------------- 1 Zr 2.5246009 0.0000000 0.0000000 0.0000000 2.5246009 0.0000000 0.0000000 0.0000000 2.5246009 2 Si 1.3107037 0.0000000 0.0000000 0.0000000 1.3107037 0.0000000 0.0000000 0.0000000 1.3107037 3 Pt -3.8353046 0.0000000 0.0000000 0.0000000 -3.8353046 0.0000000 0.0000000 0.0000000 -3.8353046 ---------------------------------------------------------------------------- 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: 0.023 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:37]------------------------- 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 3.032647135000000 3.032647135000000 b 3.032647135000000 0.000000000000000 3.032647135000000 c 3.032647135000000 3.032647135000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.130588540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.130588540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.130588540000000 Atomic positions (fractional): 1 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 1 3 Zr 0.25000000000000 0.50000000000000 0.00000000000000 91.224 > 1 4 Zr 0.75000000000000 0.50000000000000 0.00000000000000 91.224 > 1 5 Zr 0.25000000000000 0.00000000000000 0.50000000000000 91.224 > 1 6 Zr 0.75000000000000 0.00000000000000 0.50000000000000 91.224 > 1 7 Zr 0.25000000000000 0.50000000000000 0.50000000000000 91.224 > 1 8 Zr 0.75000000000000 0.50000000000000 0.50000000000000 91.224 > 1 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 1 10 Zr 0.75000000000000 0.25000000000000 0.25000000000000 91.224 > 1 11 Zr 0.25000000000000 0.75000000000000 0.25000000000000 91.224 > 1 12 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 1 13 Zr 0.25000000000000 0.25000000000000 0.75000000000000 91.224 > 1 14 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 1 15 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 1 16 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 > 1 17 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 > 1 18 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 1 19 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 1 20 Zr 0.50000000000000 0.50000000000000 0.25000000000000 91.224 > 1 21 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 > 1 22 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 1 23 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 1 24 Zr 0.50000000000000 0.50000000000000 0.75000000000000 91.224 > 1 25 Zr 0.00000000000000 0.25000000000000 0.00000000000000 91.224 > 1 26 Zr 0.50000000000000 0.25000000000000 0.00000000000000 91.224 > 1 27 Zr 0.00000000000000 0.75000000000000 0.00000000000000 91.224 > 1 28 Zr 0.50000000000000 0.75000000000000 0.00000000000000 91.224 > 1 29 Zr 0.00000000000000 0.25000000000000 0.50000000000000 91.224 > 1 30 Zr 0.50000000000000 0.25000000000000 0.50000000000000 91.224 > 1 31 Zr 0.00000000000000 0.75000000000000 0.50000000000000 91.224 > 1 32 Zr 0.50000000000000 0.75000000000000 0.50000000000000 91.224 > 1 33 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 33 34 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 33 35 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 33 36 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 33 37 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 33 38 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 33 39 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 33 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 33 41 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 33 42 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 33 43 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 33 44 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 33 45 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 33 46 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 33 47 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 33 48 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 33 49 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 33 50 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 33 51 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 33 52 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 33 53 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 33 54 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 33 55 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 33 56 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 33 57 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 33 58 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 33 59 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 33 60 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 33 61 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 33 62 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 33 63 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 33 64 Si 0.75000000000000 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 ---------------------------- 16.1533046 0.0000000 0.0000000 0.0000000 16.1533046 0.0000000 0.0000000 0.0000000 16.1533046 -------------------------- Born effective charges -------------------------- 1 Zr 2.5246009 0.0000000 0.0000000 0.0000000 2.5246009 0.0000000 0.0000000 0.0000000 2.5246009 2 Si 1.3107037 0.0000000 0.0000000 0.0000000 1.3107037 0.0000000 0.0000000 0.0000000 1.3107037 3 Pt -3.8353046 0.0000000 0.0000000 0.0000000 -3.8353046 0.0000000 0.0000000 0.0000000 -3.8353046 ---------------------------------------------------------------------------- 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: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:29:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:39]------------------------- 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 3.032647135000000 3.032647135000000 b 3.032647135000000 0.000000000000000 3.032647135000000 c 3.032647135000000 3.032647135000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.130588540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.130588540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.130588540000000 Atomic positions (fractional): 1 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 1 3 Zr 0.25000000000000 0.50000000000000 0.00000000000000 91.224 > 1 4 Zr 0.75000000000000 0.50000000000000 0.00000000000000 91.224 > 1 5 Zr 0.25000000000000 0.00000000000000 0.50000000000000 91.224 > 1 6 Zr 0.75000000000000 0.00000000000000 0.50000000000000 91.224 > 1 7 Zr 0.25000000000000 0.50000000000000 0.50000000000000 91.224 > 1 8 Zr 0.75000000000000 0.50000000000000 0.50000000000000 91.224 > 1 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 1 10 Zr 0.75000000000000 0.25000000000000 0.25000000000000 91.224 > 1 11 Zr 0.25000000000000 0.75000000000000 0.25000000000000 91.224 > 1 12 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 1 13 Zr 0.25000000000000 0.25000000000000 0.75000000000000 91.224 > 1 14 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 1 15 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 1 16 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 > 1 17 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 > 1 18 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 1 19 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 1 20 Zr 0.50000000000000 0.50000000000000 0.25000000000000 91.224 > 1 21 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 > 1 22 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 1 23 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 1 24 Zr 0.50000000000000 0.50000000000000 0.75000000000000 91.224 > 1 25 Zr 0.00000000000000 0.25000000000000 0.00000000000000 91.224 > 1 26 Zr 0.50000000000000 0.25000000000000 0.00000000000000 91.224 > 1 27 Zr 0.00000000000000 0.75000000000000 0.00000000000000 91.224 > 1 28 Zr 0.50000000000000 0.75000000000000 0.00000000000000 91.224 > 1 29 Zr 0.00000000000000 0.25000000000000 0.50000000000000 91.224 > 1 30 Zr 0.50000000000000 0.25000000000000 0.50000000000000 91.224 > 1 31 Zr 0.00000000000000 0.75000000000000 0.50000000000000 91.224 > 1 32 Zr 0.50000000000000 0.75000000000000 0.50000000000000 91.224 > 1 33 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 33 34 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 33 35 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 33 36 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 33 37 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 33 38 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 33 39 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 33 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 33 41 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 33 42 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 33 43 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 33 44 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 33 45 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 33 46 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 33 47 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 33 48 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 33 49 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 33 50 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 33 51 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 33 52 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 33 53 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 33 54 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 33 55 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 33 56 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 33 57 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 33 58 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 33 59 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 33 60 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 33 61 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 33 62 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 33 63 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 33 64 Si 0.75000000000000 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 ---------------------------- 16.1533046 0.0000000 0.0000000 0.0000000 16.1533046 0.0000000 0.0000000 0.0000000 16.1533046 -------------------------- Born effective charges -------------------------- 1 Zr 2.5246009 0.0000000 0.0000000 0.0000000 2.5246009 0.0000000 0.0000000 0.0000000 2.5246009 2 Si 1.3107037 0.0000000 0.0000000 0.0000000 1.3107037 0.0000000 0.0000000 0.0000000 1.3107037 3 Pt -3.8353046 0.0000000 0.0000000 0.0000000 -3.8353046 0.0000000 0.0000000 0.0000000 -3.8353046 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] 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: 1.09, Number of G-points: 307, Lambda: 0.46 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 104 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 6.445 ( 0.000 0.000 0.000) 0.000 6.445 ( -0.000 0.000 0.000) 0.000 6.445 ( 0.000 0.000 -0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 -0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -14.570 14.570 14.570) 25.236 0.518 ( -14.570 14.570 14.570) 25.236 1.117 ( -30.718 30.718 30.718) 53.205 6.458 ( -0.750 0.750 0.750) 1.299 6.458 ( -0.750 0.750 0.750) 1.299 7.139 ( -0.425 0.425 0.425) 0.737 8.027 ( -0.866 0.866 0.866) 1.500 8.027 ( -0.866 0.866 0.866) 1.500 8.094 ( -1.784 1.784 1.784) 3.090 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-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| 1.025 ( -14.049 14.049 14.049) 24.333 1.025 ( -14.049 14.049 14.049) 24.333 2.139 ( -26.731 26.731 26.731) 46.299 6.497 ( -1.391 1.391 1.391) 2.409 6.497 ( -1.391 1.391 1.391) 2.409 7.157 ( -0.492 0.492 0.492) 0.853 8.069 ( -1.408 1.408 1.408) 2.440 8.069 ( -1.408 1.408 1.408) 2.440 8.192 ( -3.846 3.846 3.846) 6.661 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -12.800 12.800 12.800) 22.169 1.502 ( -12.800 12.800 12.800) 22.169 2.982 ( -20.689 20.689 20.689) 35.834 6.554 ( -1.780 1.780 1.780) 3.083 6.554 ( -1.780 1.780 1.780) 3.083 7.167 ( -0.015 0.015 0.015) 0.027 8.121 ( -1.501 1.501 1.501) 2.600 8.121 ( -1.501 1.501 1.501) 2.600 8.368 ( -6.087 6.087 6.087) 10.543 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-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| 1.918 ( -10.633 10.633 10.633) 18.417 1.918 ( -10.633 10.633 10.633) 18.417 3.593 ( -13.919 13.919 13.919) 24.108 6.618 ( -1.772 1.772 1.772) 3.069 6.618 ( -1.772 1.772 1.772) 3.069 7.154 ( 0.730 -0.730 -0.730) 1.265 8.171 ( -1.259 1.259 1.259) 2.180 8.171 ( -1.259 1.259 1.259) 2.180 8.613 ( -7.561 7.561 7.561) 13.095 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -7.615 7.615 7.615) 13.190 2.243 ( -7.615 7.615 7.615) 13.190 3.975 ( -7.967 7.967 7.967) 13.799 6.674 ( -1.349 1.349 1.349) 2.336 6.674 ( -1.349 1.349 1.349) 2.336 7.119 ( 1.151 -1.151 -1.151) 1.994 8.209 ( -0.878 0.878 0.878) 1.521 8.209 ( -0.878 0.878 0.878) 1.521 8.878 ( -7.027 7.027 7.027) 12.171 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-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| 2.449 ( -3.974 3.974 3.974) 6.883 2.449 ( -3.974 3.974 3.974) 6.883 4.173 ( -3.482 3.482 3.482) 6.031 6.710 ( -0.692 0.692 0.692) 1.199 6.710 ( -0.692 0.692 0.692) 1.199 7.082 ( 0.863 -0.863 -0.863) 1.495 8.232 ( -0.456 0.456 0.456) 0.789 8.232 ( -0.456 0.456 0.456) 0.789 9.082 ( -4.215 4.215 4.215) 7.300 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( -0.000 0.000 0.000) 0.000 2.520 ( -0.000 0.000 0.000) 0.000 4.233 ( -0.000 0.000 0.000) 0.000 6.722 ( -0.000 0.000 0.000) 0.000 6.722 ( -0.000 0.000 0.000) 0.000 7.065 ( -0.000 0.000 0.000) 0.000 8.241 ( -0.000 0.000 0.000) 0.000 8.241 ( -0.000 0.000 0.000) 0.000 9.159 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 0.000 27.997) 27.997 0.675 ( -0.000 0.000 27.997) 27.997 1.186 ( -0.000 0.000 48.266) 48.266 6.440 ( 0.000 -0.000 -0.459) 0.459 6.440 ( 0.000 -0.000 -0.459) 0.459 7.155 ( -0.000 0.000 1.159) 1.159 8.061 ( -0.000 0.000 0.750) 0.750 8.067 ( -0.000 0.000 4.636) 4.636 8.067 ( -0.000 0.000 4.636) 4.636 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -3.344 3.344 25.478) 25.913 1.070 ( -5.876 5.876 24.860) 26.212 1.973 ( -17.883 17.883 37.733) 45.424 6.448 ( -1.299 1.299 -0.715) 1.971 6.465 ( -2.296 2.296 -0.871) 3.362 7.158 ( -0.188 0.188 -0.706) 0.754 8.060 ( 0.941 -0.941 3.817) 4.042 8.132 ( 0.147 -0.147 6.391) 6.394 8.177 ( -2.626 2.626 6.167) 7.198 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -7.040 7.040 20.877) 23.130 1.504 ( -7.577 7.577 21.013) 23.587 2.794 ( -18.280 18.280 26.976) 37.363 6.483 ( -2.425 2.425 -0.926) 3.553 6.514 ( -2.926 2.926 -1.524) 4.410 7.148 ( -0.985 0.985 -3.516) 3.782 8.102 ( 0.387 -0.387 5.524) 5.551 8.204 ( 0.668 -0.668 7.220) 7.281 8.344 ( -3.964 3.964 9.184) 10.759 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -7.866 7.866 16.743) 20.102 1.905 ( -7.236 7.236 16.887) 19.746 3.441 ( -14.199 14.199 17.520) 26.649 6.537 ( -3.115 3.115 -1.124) 4.547 6.561 ( -3.316 3.316 -3.115) 5.630 7.120 ( -1.455 1.455 -6.018) 6.360 8.164 ( 0.624 -0.624 6.801) 6.858 8.265 ( 1.425 -1.425 7.057) 7.339 8.578 ( -5.296 5.296 11.599) 13.807 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -6.495 6.495 13.090) 15.992 2.230 ( -5.549 5.549 12.241) 14.540 3.875 ( -9.176 9.176 9.869) 16.303 6.593 ( -3.730 3.730 -5.663) 7.739 6.598 ( -3.203 3.203 -1.310) 4.715 7.078 ( -1.603 1.603 -7.077) 7.431 8.228 ( 1.212 -1.212 7.730) 7.918 8.300 ( 2.131 -2.131 6.047) 6.756 8.847 ( -5.256 5.256 11.933) 14.058 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( -3.599 3.599 9.732) 10.983 2.446 ( -2.955 2.955 7.173) 8.302 4.120 ( -4.828 4.828 4.359) 8.101 6.602 ( -4.179 4.179 -8.645) 10.472 6.653 ( -2.728 2.728 -1.367) 4.094 7.037 ( -1.762 1.762 -6.198) 6.680 8.287 ( 1.940 -1.940 8.353) 8.792 8.307 ( 2.539 -2.539 4.397) 5.677 9.079 ( -3.134 3.134 9.697) 10.662 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 0.183 -0.183 2.005) 2.021 2.564 ( 0.285 -0.285 6.647) 6.659 4.219 ( -1.371 1.371 0.442) 1.988 6.588 ( -4.614 4.614 -11.231) 12.989 6.693 ( -1.872 1.872 -1.167) 2.893 7.022 ( -2.073 2.073 -3.799) 4.799 8.286 ( 2.565 -2.565 2.353) 4.323 8.331 ( 2.768 -2.768 8.519) 9.376 9.203 ( 0.671 -0.671 5.751) 5.829 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 3.552 -3.552 -2.814) 5.757 2.568 ( 4.685 -4.685 3.956) 7.717 4.199 ( 1.884 -1.884 -2.877) 3.921 6.558 ( -4.849 4.849 -12.555) 14.306 6.713 ( -0.741 0.741 -0.775) 1.303 7.045 ( -2.267 2.267 -1.127) 3.399 8.244 ( 2.233 -2.233 0.258) 3.169 8.354 ( 3.609 -3.609 8.054) 9.535 9.178 ( 5.026 -5.026 1.530) 7.270 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 6.875 -6.875 -6.778) 11.852 2.438 ( 9.148 -9.148 1.870) 13.071 4.055 ( 5.939 -5.939 -6.439) 10.583 6.523 ( -4.589 4.589 -12.263) 13.874 6.708 ( 0.591 -0.591 -0.408) 0.930 7.095 ( -1.984 1.984 0.742) 2.903 8.190 ( 1.655 -1.655 -1.470) 2.764 8.349 ( 4.298 -4.298 6.839) 9.150 9.013 ( 8.543 -8.543 -1.591) 12.185 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 9.935 -9.935 -9.389) 16.899 2.187 ( 13.259 -13.259 0.660) 18.763 3.753 ( 11.621 -11.621 -10.388) 19.443 6.487 ( -3.752 3.752 -10.506) 11.770 6.675 ( 1.838 -1.838 -0.178) 2.605 7.147 ( -1.138 1.138 1.482) 2.188 8.134 ( 1.072 -1.072 -2.485) 2.911 8.312 ( 4.664 -4.664 4.887) 8.209 8.762 ( 10.050 -10.050 -2.714) 14.470 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 12.567 -12.567 -10.071) 20.428 1.839 ( 16.664 -16.664 0.590) 23.573 3.252 ( 18.978 -18.978 -13.555) 30.068 6.454 ( -2.612 2.612 -7.683) 8.525 6.621 ( 2.593 -2.593 -0.037) 3.667 7.178 ( -0.002 0.002 1.339) 1.339 8.083 ( 0.707 -0.707 -2.602) 2.787 8.247 ( 4.530 -4.530 2.624) 6.924 8.501 ( 9.274 -9.274 -1.993) 13.266 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 14.702 -14.702 -7.843) 22.222 1.428 ( 19.046 -19.046 1.379) 26.970 2.549 ( 27.005 -27.005 -12.777) 40.272 6.432 ( -1.521 1.521 -4.174) 4.696 6.557 ( 2.673 -2.673 0.042) 3.781 7.179 ( 0.865 -0.865 0.776) 1.449 8.042 ( 0.533 -0.533 -1.749) 1.904 8.169 ( 3.749 -3.749 1.147) 5.424 8.290 ( 7.169 -7.169 -1.001) 10.188 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 16.127 -16.127 0.000) 22.807 0.977 ( 20.200 -20.200 0.000) 28.567 1.733 ( 33.767 -33.767 0.000) 47.754 6.432 ( -0.686 0.686 0.000) 0.970 6.500 ( 2.163 -2.163 0.000) 3.059 7.160 ( 1.049 -1.049 0.000) 1.484 8.020 ( 0.366 -0.366 0.000) 0.518 8.104 ( 2.702 -2.702 0.000) 3.821 8.141 ( 4.586 -4.586 0.000) 6.486 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.000 0.000 25.223) 25.223 1.305 ( -0.000 0.000 25.223) 25.223 2.233 ( -0.000 0.000 39.917) 39.917 6.421 ( 0.000 -0.000 -1.163) 1.163 6.421 ( 0.000 -0.000 -1.163) 1.163 7.111 ( 0.000 -0.000 -6.382) 6.382 8.166 ( -0.000 0.000 9.432) 9.432 8.221 ( -0.000 0.000 8.165) 8.165 8.221 ( -0.000 0.000 8.165) 8.165 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -1.392 1.392 23.371) 23.454 1.633 ( -3.468 3.468 22.453) 22.982 2.797 ( -9.951 9.951 31.303) 34.321 6.422 ( -1.421 1.421 -1.570) 2.549 6.428 ( -1.844 1.844 -2.254) 3.446 7.025 ( -1.651 1.651 -10.995) 11.240 8.252 ( 2.635 -2.635 11.859) 12.431 8.317 ( 0.623 -0.623 9.006) 9.050 8.386 ( -3.099 3.099 11.805) 12.593 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -3.385 3.385 20.630) 21.178 1.975 ( -4.648 4.648 18.485) 19.619 3.364 ( -11.061 11.061 21.033) 26.212 6.438 ( -2.381 2.381 -4.903) 5.947 6.450 ( -2.652 2.652 -1.919) 4.213 6.940 ( -3.473 3.473 -13.244) 14.125 8.331 ( 2.761 -2.761 12.309) 12.913 8.397 ( 1.647 -1.647 8.830) 9.132 8.627 ( -3.832 3.832 14.950) 15.902 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -3.872 3.872 17.406) 18.247 2.271 ( -4.048 4.048 13.840) 14.977 3.792 ( -8.530 8.530 12.329) 17.249 6.417 ( -2.956 2.956 -9.385) 10.274 6.498 ( -3.418 3.418 -2.197) 5.310 6.883 ( -4.479 4.479 -12.313) 13.847 8.409 ( 2.948 -2.948 12.232) 12.923 8.443 ( 2.817 -2.817 7.785) 8.745 8.903 ( -3.876 3.876 15.553) 16.491 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -2.188 2.188 8.831) 9.358 2.500 ( -2.547 2.547 14.167) 14.618 4.059 ( -5.185 5.185 5.906) 9.415 6.362 ( -4.178 4.178 -13.858) 15.065 6.555 ( -3.610 3.610 -2.307) 5.603 6.862 ( -4.622 4.622 -9.372) 11.426 8.446 ( 3.818 -3.818 6.126) 8.166 8.478 ( 3.242 -3.242 11.766) 12.627 9.154 ( -2.392 2.392 13.518) 13.935 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 0.461 -0.461 3.880) 3.935 2.678 ( 0.207 -0.207 11.128) 11.132 4.186 ( -2.135 2.135 1.383) 3.321 6.297 ( -5.494 5.494 -16.152) 17.923 6.611 ( -3.296 3.296 -2.103) 5.114 6.880 ( -4.658 4.658 -6.107) 8.983 8.409 ( 4.420 -4.420 4.118) 7.486 8.530 ( 3.671 -3.671 10.809) 11.991 9.314 ( 0.727 -0.727 9.736) 9.790 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 3.513 -3.513 -0.475) 4.991 2.746 ( 3.878 -3.878 8.434) 10.061 4.198 ( 0.686 -0.686 -2.050) 2.268 6.247 ( -6.405 6.405 -15.905) 18.303 6.659 ( -2.546 2.546 -1.585) 3.934 6.937 ( -4.715 4.715 -3.096) 7.351 8.339 ( 4.499 -4.499 2.060) 6.687 8.556 ( 4.257 -4.257 9.229) 11.019 9.340 ( 4.781 -4.781 5.543) 8.743 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 6.666 -6.666 -3.638) 10.105 2.693 ( 7.944 -7.944 6.165) 12.815 4.104 ( 3.966 -3.966 -4.884) 7.437 6.228 ( -6.682 6.682 -13.560) 16.528 6.691 ( -1.339 1.339 -0.967) 2.127 7.023 ( -4.303 4.303 -0.759) 6.132 8.251 ( 4.006 -4.006 0.322) 5.675 8.544 ( 4.913 -4.913 6.977) 9.846 9.224 ( 8.616 -8.616 2.172) 12.376 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 9.689 -9.689 -5.033) 14.598 2.520 ( 11.854 -11.854 4.268) 17.299 3.890 ( 8.546 -8.546 -6.718) 13.828 6.242 ( -6.149 6.149 -9.742) 13.059 6.696 ( 0.199 -0.199 -0.470) 0.548 7.112 ( -3.161 3.161 0.541) 4.504 8.164 ( 3.060 -3.060 -0.728) 4.388 8.487 ( 5.444 -5.444 4.201) 8.771 9.003 ( 11.009 -11.009 0.378) 15.574 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 12.347 -12.347 -4.065) 17.928 2.241 ( 15.086 -15.086 2.439) 21.474 3.539 ( 14.835 -14.835 -5.994) 21.820 6.285 ( -4.862 4.862 -5.052) 8.532 6.670 ( 1.629 -1.629 -0.153) 2.308 7.176 ( -1.515 1.515 0.721) 2.261 8.094 ( 2.005 -2.005 -0.858) 2.962 8.390 ( 5.530 -5.530 1.542) 7.971 8.738 ( 11.243 -11.243 -0.005) 15.900 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 14.275 -14.275 0.000) 20.188 1.872 ( 17.414 -17.414 0.000) 24.627 3.064 ( 21.942 -21.942 0.000) 31.031 6.350 ( -3.170 3.170 0.000) 4.483 6.620 ( 2.497 -2.497 0.000) 3.532 7.197 ( 0.048 -0.048 0.000) 0.068 8.052 ( 1.151 -1.151 0.000) 1.627 8.274 ( 4.799 -4.799 0.000) 6.787 8.488 ( 9.741 -9.741 0.000) 13.775 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -0.000 0.000 21.281) 21.281 1.854 ( -0.000 0.000 21.281) 21.281 3.051 ( -0.000 0.000 29.558) 29.558 6.383 ( 0.000 -0.000 -2.158) 2.158 6.383 ( 0.000 -0.000 -2.158) 2.158 6.841 ( 0.000 -0.000 -15.928) 15.928 8.437 ( -0.000 0.000 9.876) 9.876 8.437 ( -0.000 0.000 9.876) 9.876 8.504 ( -0.000 0.000 18.163) 18.163 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -1.365 1.365 19.272) 19.369 2.116 ( -1.985 1.985 18.394) 18.607 3.432 ( -5.050 5.050 22.634) 23.734 6.352 ( -0.049 0.049 -4.622) 4.623 6.373 ( -1.543 1.543 -2.623) 3.412 6.676 ( -3.283 3.283 -17.214) 17.829 8.531 ( 1.833 -1.833 11.004) 11.306 8.541 ( 1.151 -1.151 9.715) 9.851 8.755 ( -2.029 2.029 18.756) 18.974 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -2.302 2.302 14.419) 14.782 2.370 ( -2.508 2.508 17.168) 17.531 3.783 ( -5.563 5.563 14.768) 16.733 6.252 ( -0.144 0.144 -12.166) 12.168 6.392 ( -2.866 2.866 -2.918) 4.995 6.611 ( -5.687 5.687 -12.346) 14.735 8.606 ( 2.617 -2.617 8.656) 9.414 8.613 ( 2.265 -2.265 11.055) 11.509 9.027 ( -2.438 2.438 17.938) 18.267 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( -1.215 1.215 9.872) 10.020 2.619 ( -2.333 2.333 14.792) 15.155 4.030 ( -3.952 3.952 8.162) 9.893 6.103 ( -2.196 2.196 -16.778) 17.063 6.436 ( -3.720 3.720 -2.962) 6.037 6.628 ( -5.840 5.840 -8.552) 11.889 8.619 ( 4.081 -4.081 6.969) 9.048 8.683 ( 2.645 -2.645 10.463) 11.112 9.276 ( -1.764 1.764 15.309) 15.511 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 0.818 -0.818 5.330) 5.454 2.816 ( -0.663 0.663 12.240) 12.276 4.163 ( -1.760 1.760 3.172) 4.031 5.978 ( -4.454 4.454 -17.350) 18.458 6.495 ( -4.034 4.034 -2.643) 6.287 6.679 ( -5.902 5.902 -6.142) 10.363 8.579 ( 5.238 -5.238 4.959) 8.914 8.732 ( 3.105 -3.105 9.305) 10.289 9.454 ( 0.356 -0.356 11.355) 11.366 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 3.349 -3.349 1.459) 4.956 2.929 ( 2.157 -2.157 9.602) 10.075 4.193 ( 0.433 -0.433 -0.558) 0.828 5.911 ( -6.209 6.209 -15.096) 17.464 6.561 ( -3.826 3.826 -1.963) 5.756 6.763 ( -6.246 6.246 -3.793) 9.614 8.493 ( 5.866 -5.866 2.927) 8.797 8.752 ( 3.741 -3.741 7.538) 9.210 9.517 ( 3.634 -3.634 7.068) 8.738 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 6.027 -6.027 -1.061) 8.589 2.935 ( 5.645 -5.645 6.779) 10.473 4.134 ( 2.731 -2.731 -2.921) 4.843 5.916 ( -7.171 7.171 -10.833) 14.839 6.625 ( -3.050 3.050 -1.133) 4.460 6.881 ( -6.286 6.286 -1.659) 9.043 8.378 ( 5.804 -5.804 1.206) 8.296 8.730 ( 4.563 -4.563 5.182) 8.276 9.449 ( 7.258 -7.258 3.432) 10.824 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 8.603 -8.603 -1.670) 12.281 2.820 ( 9.262 -9.262 3.520) 13.563 3.999 ( 5.705 -5.705 -3.010) 8.611 5.991 ( -7.229 7.229 -5.530) 11.624 6.673 ( -1.674 1.674 -0.431) 2.406 7.010 ( -5.437 5.437 -0.290) 7.695 8.257 ( 4.977 -4.977 0.144) 7.041 8.657 ( 5.411 -5.411 2.468) 8.040 9.266 ( 10.199 -10.199 1.066) 14.463 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 10.838 -10.838 0.000) 15.327 2.583 ( 12.479 -12.479 0.000) 17.648 3.797 ( 9.884 -9.884 0.000) 13.978 6.120 ( -6.405 6.405 0.000) 9.058 6.690 ( 0.062 -0.062 0.000) 0.088 7.118 ( -3.679 3.679 0.000) 5.203 8.156 ( 3.561 -3.561 0.000) 5.036 8.537 ( 5.901 -5.901 0.000) 8.345 9.011 ( 11.599 -11.599 0.000) 16.403 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -0.000 0.000 16.733) 16.733 2.303 ( -0.000 0.000 16.733) 16.733 3.635 ( -0.000 0.000 20.436) 20.436 6.320 ( 0.000 -0.000 -3.123) 3.123 6.320 ( 0.000 -0.000 -3.123) 3.123 6.400 ( 0.000 -0.000 -20.675) 20.675 8.670 ( -0.000 0.000 9.583) 9.583 8.670 ( -0.000 0.000 9.583) 9.583 8.964 ( -0.000 0.000 19.764) 19.764 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -0.791 0.791 13.758) 13.804 2.507 ( -1.728 1.728 14.540) 14.744 3.877 ( -1.928 1.928 15.589) 15.826 6.110 ( 2.152 -2.152 -17.720) 17.979 6.301 ( -1.646 1.646 -3.341) 4.072 6.357 ( -5.050 5.050 -7.123) 10.086 8.759 ( 1.619 -1.619 8.535) 8.837 8.768 ( 0.913 -0.913 9.014) 9.106 9.201 ( -0.996 0.996 18.005) 18.061 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( -0.324 0.324 9.922) 9.932 2.721 ( -2.733 2.733 12.456) 13.042 4.074 ( -1.608 1.608 10.268) 10.516 5.870 ( -0.060 0.060 -18.352) 18.353 6.318 ( -3.053 3.053 -3.211) 5.381 6.405 ( -5.449 5.449 -5.991) 9.761 8.791 ( 3.404 -3.404 6.832) 8.357 8.841 ( 1.484 -1.484 8.132) 8.399 9.422 ( -1.098 1.098 14.802) 14.883 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 1.097 -1.097 5.883) 6.084 2.917 ( -2.260 2.260 10.192) 10.682 4.189 ( -0.265 0.265 5.491) 5.504 5.693 ( -2.598 2.598 -16.425) 16.831 6.367 ( -3.997 3.997 -2.678) 6.256 6.473 ( -5.829 5.829 -4.868) 9.573 8.760 ( 5.016 -5.016 4.801) 8.566 8.888 ( 2.031 -2.031 6.797) 7.379 9.589 ( -0.051 0.051 10.660) 10.660 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 3.025 -3.025 2.424) 4.917 3.055 ( -0.351 0.351 7.527) 7.543 4.217 ( 1.284 -1.284 1.508) 2.361 5.615 ( -5.098 5.098 -12.083) 14.070 6.440 ( -4.387 4.387 -1.799) 6.460 6.569 ( -6.458 6.458 -3.177) 9.669 8.672 ( 6.171 -6.171 2.768) 9.155 8.902 ( 2.717 -2.717 4.959) 6.273 9.666 ( 2.159 -2.159 6.312) 7.011 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 5.073 -5.073 0.295) 7.180 3.099 ( 2.590 -2.590 4.140) 5.528 4.173 ( 2.547 -2.547 -0.721) 3.674 5.649 ( -6.800 6.800 -6.149) 11.414 6.527 ( -4.160 4.160 -0.805) 5.938 6.703 ( -7.026 7.026 -1.317) 10.024 8.541 ( 6.646 -6.646 1.059) 9.458 8.873 ( 3.618 -3.618 2.630) 5.753 9.632 ( 5.095 -5.095 2.559) 7.647 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 6.988 -6.988 0.000) 9.883 3.023 ( 6.020 -6.020 0.000) 8.514 4.093 ( 3.766 -3.766 0.000) 5.326 5.783 ( -7.464 7.464 0.000) 10.555 6.611 ( -3.240 3.240 0.000) 4.581 6.861 ( -6.812 6.812 0.000) 9.633 8.393 ( 6.263 -6.263 0.000) 8.857 8.792 ( 4.633 -4.633 0.000) 6.553 9.491 ( 8.032 -8.032 0.000) 11.359 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -0.000 0.000 11.760) 11.760 2.639 ( -0.000 0.000 11.760) 11.760 4.035 ( -0.000 0.000 13.955) 13.955 5.905 ( 0.000 -0.000 -20.553) 20.553 6.241 ( 0.000 -0.000 -3.376) 3.376 6.241 ( 0.000 -0.000 -3.376) 3.376 8.875 ( -0.000 0.000 7.505) 7.505 8.875 ( -0.000 0.000 7.505) 7.505 9.391 ( -0.000 0.000 15.825) 15.825 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 0.145 -0.145 8.672) 8.674 2.788 ( -2.122 2.122 9.236) 9.711 4.184 ( 0.029 -0.029 10.730) 10.730 5.664 ( 0.611 -0.611 -17.976) 17.997 6.224 ( -1.728 1.728 -2.982) 3.855 6.244 ( -3.250 3.250 -3.574) 5.823 8.931 ( 1.958 -1.958 5.802) 6.429 8.948 ( 0.573 -0.573 6.040) 6.094 9.565 ( -0.493 0.493 12.324) 12.343 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 1.084 -1.084 5.120) 5.345 2.949 ( -3.252 3.252 6.675) 8.106 4.275 ( 1.123 -1.123 6.721) 6.906 5.475 ( -0.839 0.839 -13.658) 13.709 6.252 ( -3.200 3.200 -2.178) 5.022 6.300 ( -4.748 4.748 -3.067) 7.382 8.918 ( 3.906 -3.906 3.755) 6.680 8.990 ( 1.084 -1.084 4.359) 4.620 9.696 ( -0.276 0.276 8.097) 8.107 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 2.447 -2.447 1.961) 3.977 3.084 ( -2.696 2.696 3.718) 5.325 4.287 ( 2.367 -2.367 2.462) 4.155 5.399 ( -3.354 3.354 -7.193) 8.616 6.320 ( -4.181 4.181 -1.095) 6.013 6.395 ( -5.758 5.758 -1.707) 8.321 8.838 ( 5.509 -5.509 1.710) 7.976 8.997 ( 1.714 -1.714 2.360) 3.383 9.761 ( 0.843 -0.843 3.759) 3.944 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 3.853 -3.853 0.000) 5.449 3.147 ( -0.539 0.539 0.000) 0.762 4.235 ( 2.811 -2.811 0.000) 3.976 5.464 ( -5.566 5.566 0.000) 7.872 6.418 ( -4.530 4.530 0.000) 6.406 6.531 ( -6.654 6.654 0.000) 9.410 8.705 ( 6.495 -6.495 0.000) 9.185 8.961 ( 2.572 -2.572 0.000) 3.638 9.741 ( 2.766 -2.766 0.000) 3.911 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( -0.000 0.000 6.181) 6.181 2.852 ( -0.000 0.000 6.181) 6.181 4.306 ( -0.000 0.000 8.974) 8.974 5.476 ( 0.000 -0.000 -14.683) 14.683 6.171 ( 0.000 -0.000 -2.285) 2.285 6.171 ( 0.000 -0.000 -2.285) 2.285 9.013 ( -0.000 0.000 4.104) 4.104 9.013 ( -0.000 0.000 4.104) 4.104 9.684 ( -0.000 0.000 8.628) 8.628 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 0.681 -0.681 2.997) 3.148 2.936 ( -2.371 2.371 3.207) 4.639 4.378 ( 1.167 -1.167 5.012) 5.277 5.335 ( 0.021 -0.021 -8.351) 8.351 6.172 ( -1.778 1.778 -1.221) 2.796 6.184 ( -2.737 2.737 -1.359) 4.102 9.025 ( 2.134 -2.134 2.052) 3.650 9.045 ( 0.442 -0.442 2.128) 2.218 9.764 ( -0.237 0.237 4.333) 4.346 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 1.605 -1.605 0.000) 2.270 3.028 ( -3.507 3.507 0.000) 4.959 4.364 ( 2.356 -2.356 0.000) 3.332 5.299 ( -1.370 1.370 0.000) 1.937 6.225 ( -3.260 3.260 0.000) 4.610 6.263 ( -4.543 4.543 0.000) 6.425 8.963 ( 4.078 -4.078 0.000) 5.767 9.042 ( 0.963 -0.963 0.000) 1.361 9.793 ( 0.006 -0.006 0.000) 0.009 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 4.425 ( -0.000 0.000 0.000) 0.000 5.285 ( -0.000 0.000 0.000) 0.000 6.143 ( -0.000 0.000 0.000) 0.000 6.143 ( -0.000 0.000 0.000) 0.000 9.063 ( -0.000 0.000 0.000) 0.000 9.063 ( -0.000 0.000 0.000) 0.000 9.787 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.000 2.500 23.912) 24.042 1.489 ( -0.000 13.843 22.049) 26.035 2.535 ( -0.000 21.115 32.375) 38.652 6.404 ( 0.000 -1.467 -1.749) 2.283 6.511 ( -0.000 5.929 -0.802) 5.983 7.140 ( 0.000 2.579 -4.903) 5.540 8.101 ( -0.000 -3.583 7.461) 8.277 8.219 ( -0.000 0.379 7.243) 7.253 8.305 ( -0.000 5.774 9.248) 10.903 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -5.385 4.722 20.120) 21.357 1.887 ( 1.817 14.243 19.153) 23.937 3.151 ( -8.185 17.378 23.117) 30.056 6.377 ( -4.651 -2.973 -3.248) 6.404 6.572 ( 0.371 6.398 -1.111) 6.504 7.105 ( -0.089 4.882 -8.447) 9.757 8.152 ( -0.567 -4.988 9.084) 10.378 8.314 ( 1.225 1.118 8.372) 8.534 8.514 ( -0.680 7.610 11.869) 14.115 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -7.251 4.898 16.032) 18.265 2.227 ( 2.599 12.649 15.745) 20.363 3.648 ( -9.046 11.814 14.331) 20.659 6.364 ( -8.799 -4.291 -5.247) 11.107 6.621 ( 0.469 6.002 -2.277) 6.437 7.060 ( -0.056 5.811 -9.891) 11.471 8.208 ( -1.171 -5.622 9.141) 10.795 8.404 ( 3.809 1.870 8.556) 9.550 8.772 ( -1.291 8.257 13.492) 15.871 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -6.508 3.577 11.852) 13.986 2.485 ( 3.719 9.618 11.910) 15.754 3.978 ( -6.849 6.766 7.531) 12.223 6.359 ( -11.899 -4.536 -7.559) 14.809 6.645 ( -0.197 4.781 -4.125) 6.317 7.015 ( -0.124 5.044 -8.689) 10.048 8.261 ( -1.153 -5.059 8.140) 9.653 8.466 ( 6.573 2.116 8.307) 10.802 9.035 ( -0.715 7.130 12.705) 14.587 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -3.605 1.602 7.169) 8.182 2.641 ( 5.278 5.423 8.495) 11.377 4.156 ( -3.854 2.954 2.751) 5.581 6.359 ( -13.220 -3.049 -10.016) 16.864 6.645 ( -1.892 2.752 -5.241) 6.215 6.982 ( -0.868 2.879 -5.719) 6.461 8.303 ( 0.055 -3.124 5.944) 6.715 8.496 ( 8.423 1.530 8.356) 11.963 9.232 ( 1.699 4.139 9.647) 10.634 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 1.458 0.000 1.458) 2.063 2.691 ( 6.608 0.000 6.608) 9.345 4.211 ( -0.764 0.000 -0.764) 1.080 6.360 ( -12.306 0.000 -12.306) 17.403 6.640 ( -4.156 0.000 -4.156) 5.877 6.970 ( -2.768 0.000 -2.768) 3.914 8.321 ( 2.754 0.000 2.754) 3.894 8.504 ( 8.787 0.000 8.787) 12.426 9.305 ( 5.518 0.000 5.518) 7.803 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( -0.000 -0.713 21.268) 21.280 1.984 ( -0.000 10.098 19.636) 22.080 3.213 ( -0.000 11.943 24.890) 27.607 6.345 ( 0.000 -2.993 -3.461) 4.576 6.473 ( -0.000 6.659 -2.332) 7.055 6.901 ( 0.000 5.093 -14.518) 15.385 8.348 ( -0.000 -5.997 11.512) 12.981 8.433 ( -0.000 -0.159 10.519) 10.521 8.586 ( -0.000 5.666 15.107) 16.134 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -4.043 0.409 17.974) 18.427 2.310 ( 2.123 10.815 16.542) 19.878 3.620 ( -4.721 9.565 16.773) 19.877 6.268 ( -4.524 -4.783 -6.508) 9.258 6.513 ( 0.934 6.828 -4.082) 8.010 6.818 ( -1.262 8.511 -13.916) 16.361 8.401 ( -0.542 -7.413 10.561) 12.914 8.547 ( 2.611 0.527 10.721) 11.046 8.851 ( -0.835 6.100 16.486) 17.598 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -5.314 0.393 13.829) 14.820 2.571 ( 3.873 9.360 13.480) 16.862 3.928 ( -5.253 6.069 9.651) 12.553 6.185 ( -7.929 -4.439 -10.714) 14.048 6.515 ( -0.583 5.095 -6.634) 8.385 6.804 ( -0.870 9.987 -9.539) 13.838 8.434 ( -0.905 -8.063 9.092) 12.186 8.633 ( 5.290 0.974 10.193) 11.525 9.120 ( -0.592 5.448 15.440) 16.384 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -3.583 -0.408 8.786) 9.497 2.754 ( 5.070 6.068 11.037) 13.577 4.115 ( -3.652 2.995 4.309) 6.393 6.105 ( -9.821 -1.778 -14.135) 17.304 6.505 ( -4.096 2.271 -6.649) 8.133 6.834 ( -0.010 9.149 -5.827) 10.847 8.444 ( -0.077 -7.372 6.795) 10.027 8.686 ( 7.107 0.797 9.583) 11.957 9.337 ( 1.102 3.295 12.352) 12.831 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 0.741 -1.378 3.312) 3.663 2.855 ( 5.722 1.364 9.428) 11.112 4.191 ( -1.215 0.580 0.383) 1.400 6.048 ( -10.448 1.518 -15.193) 18.502 6.515 ( -7.454 -0.348 -4.874) 8.913 6.877 ( -0.435 6.722 -3.232) 7.471 8.421 ( 2.056 -5.236 4.020) 6.915 8.711 ( 7.879 0.004 8.763) 11.785 9.448 ( 4.224 -0.126 8.265) 9.283 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 5.582 -2.779 -0.931) 6.305 2.868 ( 7.254 -3.516 7.686) 11.138 4.169 ( 1.672 -1.630 -2.590) 3.487 6.033 ( -10.152 4.155 -13.604) 17.475 6.556 ( -9.116 -1.982 -2.808) 9.742 6.925 ( -2.443 2.950 -1.259) 4.032 8.370 ( 4.682 -2.134 1.546) 5.373 8.705 ( 8.287 -0.965 7.279) 11.072 9.425 ( 8.098 -4.001 4.370) 10.034 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 9.849 -4.477 -3.075) 11.248 2.778 ( 10.050 -7.808 5.483) 13.858 4.052 ( 5.343 -4.352 -4.390) 8.170 6.066 ( -9.138 5.642 -9.958) 14.646 6.608 ( -8.041 -2.846 -1.177) 8.610 6.973 ( -5.804 -1.781 -0.103) 6.072 8.304 ( 6.969 1.319 -0.010) 7.093 8.661 ( 8.892 -1.697 5.003) 10.343 9.274 ( 11.626 -7.304 1.586) 13.821 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 13.709 -5.796 -2.849) 15.154 2.577 ( 13.266 -11.212 2.887) 17.608 3.836 ( 10.388 -8.225 -3.990) 13.838 6.143 ( -7.458 5.824 -5.181) 10.789 6.639 ( -4.799 -3.673 -0.209) 6.047 7.018 ( -9.452 -5.881 0.152) 11.134 8.242 ( 8.595 4.313 -0.439) 9.626 8.573 ( 9.587 -2.016 2.304) 10.063 9.034 ( 13.640 -9.158 0.257) 16.431 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 17.263 -6.053 0.000) 18.294 2.273 ( 16.292 -13.431 0.000) 21.115 3.524 ( 16.807 -13.112 0.000) 21.316 6.252 ( -5.360 4.799 -0.000) 7.195 6.626 ( -1.967 -5.077 -0.000) 5.445 7.062 ( -10.835 -7.082 -0.000) 12.944 8.193 ( 9.472 5.845 0.000) 11.130 8.448 ( 9.654 -1.853 0.000) 9.831 8.763 ( 13.550 -9.216 0.000) 16.387 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -0.000 -1.557 16.740) 16.812 2.403 ( -0.000 7.839 15.799) 17.637 3.708 ( -0.000 5.536 17.456) 18.313 6.215 ( 0.000 -5.567 -9.129) 10.693 6.394 ( -0.000 5.137 -4.904) 7.102 6.537 ( 0.000 8.977 -13.228) 15.986 8.597 ( -0.000 -5.890 9.723) 11.368 8.680 ( -0.000 0.681 9.940) 9.963 9.000 ( -0.000 3.156 18.674) 18.939 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( -2.945 -1.522 13.513) 13.914 2.659 ( 1.922 8.462 12.968) 15.603 3.951 ( -2.172 3.783 11.605) 12.398 6.026 ( -2.744 -4.391 -14.640) 15.529 6.370 ( -1.293 3.279 -7.056) 7.887 6.563 ( -0.806 11.877 -6.780) 13.700 8.627 ( -0.430 -7.869 8.564) 11.638 8.786 ( 2.865 1.004 9.149) 9.639 9.252 ( -0.441 3.372 16.514) 16.861 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -2.750 -1.881 9.203) 9.787 2.859 ( 3.109 6.768 10.758) 13.084 4.115 ( -2.063 1.661 6.462) 6.984 5.852 ( -5.323 -1.541 -16.383) 17.295 6.355 ( -4.959 1.013 -5.959) 7.818 6.643 ( 0.426 12.466 -4.804) 13.366 8.621 ( -0.006 -8.861 6.703) 11.111 8.853 ( 4.957 0.994 8.065) 9.519 9.463 ( 0.386 2.360 12.963) 13.182 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 0.255 -2.486 4.520) 5.165 2.996 ( 3.626 3.279 9.021) 10.260 4.190 ( -0.588 -0.112 2.281) 2.358 5.742 ( -7.754 1.436 -14.949) 16.901 6.373 ( -8.316 -0.874 -4.332) 9.417 6.731 ( 0.913 11.735 -3.256) 12.212 8.576 ( 1.458 -8.489 4.383) 9.664 8.883 ( 6.201 0.529 6.724) 9.162 9.590 ( 2.549 0.076 8.734) 9.099 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 4.079 -3.492 0.935) 5.450 3.056 ( 4.863 -0.884 6.855) 8.451 4.183 ( 1.470 -1.484 -0.777) 2.228 5.722 ( -9.354 3.937 -10.998) 14.966 6.428 ( -10.673 -2.022 -2.533) 11.155 6.821 ( 0.100 9.351 -1.652) 9.497 8.494 ( 3.481 -6.693 2.143) 7.842 8.876 ( 7.095 -0.240 4.922) 8.638 9.604 ( 5.739 -2.997 4.723) 8.013 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 7.613 -4.713 -0.667) 8.978 3.014 ( 7.278 -4.981 3.746) 9.582 4.110 ( 3.801 -2.847 -1.781) 5.072 5.793 ( -9.731 5.579 -5.635) 12.552 6.510 ( -11.073 -2.566 -0.983) 11.409 6.906 ( -2.136 4.907 -0.426) 5.369 8.395 ( 5.504 -3.534 0.551) 6.565 8.824 ( 8.098 -1.055 2.591) 8.567 9.499 ( 9.231 -6.067 1.681) 11.174 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 10.808 -5.644 0.000) 12.193 2.852 ( 10.291 -8.549 0.000) 13.378 3.991 ( 6.700 -4.974 0.000) 8.344 5.942 ( -9.004 6.221 -0.000) 10.944 6.593 ( -8.807 -2.819 -0.000) 9.248 6.972 ( -5.729 -1.104 -0.000) 5.834 8.303 ( 7.255 0.585 0.000) 7.279 8.721 ( 9.145 -1.699 0.000) 9.301 9.295 ( 12.114 -8.315 0.000) 14.693 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -0.000 -1.976 11.705) 11.871 2.722 ( -0.000 6.475 11.205) 12.941 4.052 ( -0.000 1.289 12.101) 12.169 5.864 ( 0.000 -3.023 -18.378) 18.625 6.259 ( 0.000 1.379 -4.963) 5.151 6.364 ( -0.000 9.777 -4.158) 10.625 8.802 ( -0.000 -5.938 7.485) 9.554 8.888 ( -0.000 1.037 7.526) 7.597 9.410 ( -0.000 1.604 15.303) 15.387 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( -1.428 -2.508 8.380) 8.863 2.914 ( 0.834 6.991 8.505) 11.041 4.181 ( -0.293 -0.275 8.130) 8.140 5.636 ( -1.672 -1.644 -16.484) 16.650 6.234 ( -3.542 0.262 -4.388) 5.645 6.450 ( 0.293 12.282 -3.565) 12.793 8.798 ( 0.031 -8.130 5.755) 9.961 8.966 ( 2.519 1.224 6.004) 6.625 9.588 ( -0.000 1.474 11.468) 11.563 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( -0.026 -3.051 4.485) 5.424 3.064 ( 1.079 5.334 6.269) 8.302 4.240 ( 0.604 -1.712 4.115) 4.498 5.493 ( -4.652 0.605 -12.468) 13.322 6.247 ( -6.965 -0.916 -3.113) 7.684 6.557 ( 1.093 13.406 -2.542) 13.688 8.745 ( 0.913 -9.280 3.633) 10.008 9.000 ( 4.267 1.046 4.325) 6.165 9.704 ( 1.117 0.358 7.160) 7.255 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( 2.607 -3.700 1.362) 4.726 3.151 ( 2.024 2.260 3.632) 4.732 4.227 ( 1.908 -2.457 0.818) 3.217 5.475 ( -7.620 2.970 -6.442) 10.411 6.303 ( -9.837 -1.808 -1.499) 10.113 6.678 ( 1.222 12.930 -1.171) 13.040 8.646 ( 2.373 -9.060 1.543) 9.492 8.992 ( 5.551 0.499 2.355) 6.050 9.732 ( 3.314 -1.613 3.111) 4.823 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 5.223 -4.363 0.000) 6.806 3.143 ( 4.288 -1.426 0.000) 4.519 4.171 ( 2.876 -2.503 0.000) 3.813 5.584 ( -9.345 4.682 -0.000) 10.452 6.398 ( -11.518 -2.339 -0.000) 11.753 6.801 ( 0.228 10.245 0.000) 10.248 8.520 ( 3.967 -7.212 -0.000) 8.231 8.935 ( 6.815 -0.266 0.000) 6.820 9.661 ( 6.225 -3.965 0.000) 7.381 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( -0.000 -2.223 6.146) 6.535 2.925 ( -0.000 5.686 5.890) 8.187 4.289 ( -0.000 -1.391 7.885) 8.006 5.463 ( 0.000 -1.068 -14.023) 14.064 6.169 ( 0.000 -0.165 -2.695) 2.700 6.287 ( -0.000 9.368 -2.410) 9.673 8.941 ( 0.000 -5.993 4.099) 7.261 9.027 ( -0.000 1.034 4.065) 4.194 9.693 ( -0.000 0.762 8.361) 8.396 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -0.194 -2.955 2.864) 4.119 3.051 ( -0.257 6.295 3.004) 6.979 4.328 ( 0.953 -2.839 3.784) 4.826 5.333 ( -1.761 -0.166 -7.640) 7.842 6.163 ( -4.057 -0.712 -1.549) 4.400 6.391 ( 0.596 12.351 -1.337) 12.437 8.891 ( 0.367 -8.241 2.037) 8.497 9.063 ( 2.246 1.220 2.094) 3.304 9.774 ( 0.247 0.528 4.040) 4.082 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 1.074 -3.469 -0.000) 3.631 3.140 ( 0.085 4.977 0.000) 4.978 4.293 ( 1.907 -3.295 -0.000) 3.807 5.334 ( -4.864 1.485 -0.000) 5.085 6.210 ( -7.414 -1.324 -0.000) 7.531 6.527 ( 1.233 13.686 0.000) 13.742 8.788 ( 1.271 -9.411 -0.000) 9.496 9.052 ( 3.984 1.037 0.000) 4.117 9.790 ( 1.374 -0.316 0.000) 1.410 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 0.000 -2.299 0.000) 2.299 2.995 ( -0.000 5.411 0.000) 5.411 4.393 ( 0.000 -2.552 0.000) 2.552 5.280 ( 0.000 -0.353 0.000) 0.353 6.137 ( 0.000 -0.508 0.000) 0.508 6.257 ( -0.000 9.291 0.000) 9.291 8.990 ( 0.000 -6.004 0.000) 6.004 9.075 ( -0.000 1.000 0.000) 1.000 9.793 ( -0.000 0.476 0.000) 0.476 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -0.000 1.547 14.838) 14.918 2.627 ( -0.000 10.219 13.526) 16.953 3.856 ( -0.000 6.346 11.654) 13.270 6.082 ( 0.000 -5.743 -9.641) 11.222 6.509 ( 0.000 4.254 -8.343) 9.365 6.797 ( -0.000 11.557 -9.108) 14.715 8.423 ( -0.000 -7.865 9.312) 12.189 8.696 ( -0.000 0.670 10.499) 10.521 9.115 ( -0.000 6.545 15.796) 17.099 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -1.839 1.611 11.085) 11.351 2.860 ( 2.926 7.946 10.655) 13.610 4.037 ( -2.214 3.390 6.958) 8.050 5.916 ( -4.718 -4.921 -12.131) 13.916 6.444 ( -1.205 2.982 -10.131) 10.629 6.842 ( 0.295 9.464 -5.108) 10.759 8.438 ( -0.186 -6.607 7.638) 10.101 8.806 ( 2.674 0.680 9.404) 9.800 9.359 ( 0.582 5.519 13.319) 14.429 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -0.969 0.930 6.809) 6.941 2.995 ( 5.311 4.356 8.361) 10.821 4.150 ( -1.953 1.383 3.145) 3.952 5.801 ( -8.969 -2.795 -13.088) 16.110 6.384 ( -3.512 1.562 -8.895) 9.690 6.880 ( 0.244 5.127 -2.692) 5.796 8.451 ( 0.705 -3.767 5.317) 6.554 8.870 ( 4.975 0.430 8.113) 9.527 9.530 ( 2.556 3.163 9.668) 10.489 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( 2.349 0.000 2.349) 3.321 3.038 ( 6.847 0.000 6.847) 9.684 4.188 ( 0.100 0.000 0.100) 0.141 5.759 ( -12.005 0.000 -12.005) 16.978 6.360 ( -6.318 0.000 -6.318) 8.935 6.892 ( -0.836 0.000 -0.836) 1.183 8.456 ( 2.740 0.000 2.740) 3.875 8.891 ( 6.724 0.000 6.724) 9.509 9.591 ( 5.779 -0.000 5.779) 8.173 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -0.000 -1.011 10.617) 10.665 2.903 ( -0.000 7.986 9.808) 12.648 4.086 ( -0.000 1.464 8.138) 8.268 5.780 ( 0.000 -3.837 -15.350) 15.822 6.298 ( 0.000 1.796 -7.733) 7.939 6.651 ( -0.000 13.059 -4.307) 13.751 8.619 ( 0.000 -8.744 7.167) 11.306 8.915 ( -0.000 0.988 7.778) 7.840 9.468 ( -0.000 3.339 13.384) 13.794 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -0.603 -1.041 7.003) 7.105 3.073 ( 2.105 5.792 7.230) 9.501 4.174 ( -0.560 -0.165 4.774) 4.810 5.591 ( -3.909 -2.105 -14.145) 14.825 6.243 ( -2.624 0.601 -6.291) 6.843 6.751 ( 0.517 11.300 -2.954) 11.692 8.591 ( 0.204 -8.037 5.204) 9.576 8.992 ( 2.524 0.822 6.181) 6.727 9.632 ( 0.941 2.198 9.425) 9.724 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( 1.333 -1.420 3.195) 3.742 3.160 ( 3.666 2.346 5.289) 6.849 4.206 ( 0.513 -0.894 1.672) 1.965 5.502 ( -8.095 0.188 -10.638) 13.369 6.230 ( -5.513 -0.439 -4.160) 6.920 6.831 ( 0.412 7.501 -1.496) 7.660 8.549 ( 1.402 -5.568 2.918) 6.440 9.021 ( 4.571 0.515 4.430) 6.387 9.711 ( 3.188 0.162 5.419) 6.289 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 4.623 -1.859 0.488) 5.007 3.163 ( 5.274 -1.621 3.079) 6.318 4.183 ( 2.467 -1.117 -0.296) 2.725 5.538 ( -11.235 2.425 -5.435) 12.714 6.265 ( -8.245 -1.309 -1.916) 8.566 6.879 ( -0.694 2.004 -0.320) 2.145 8.500 ( 3.430 -1.583 0.952) 3.896 9.001 ( 6.310 0.103 2.406) 6.754 9.686 ( 6.425 -2.232 2.098) 7.118 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 8.002 -2.039 0.000) 8.258 3.065 ( 7.675 -5.274 0.000) 9.312 4.122 ( 4.598 -1.679 0.000) 4.895 5.687 ( -12.492 4.099 -0.000) 13.148 6.344 ( -10.125 -2.129 -0.000) 10.346 6.883 ( -2.550 -4.296 -0.000) 4.996 8.459 ( 5.704 2.994 0.000) 6.442 8.930 ( 7.948 -0.327 0.000) 7.955 9.561 ( 10.055 -4.320 0.000) 10.943 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( -0.000 -2.458 5.633) 6.146 3.082 ( -0.000 6.743 5.208) 8.520 4.246 ( -0.000 -1.965 5.372) 5.720 5.431 ( 0.000 -1.466 -12.483) 12.569 6.165 ( 0.000 -0.121 -3.648) 3.650 6.572 ( 0.000 13.515 -2.404) 13.727 8.752 ( 0.000 -9.261 3.960) 10.072 9.055 ( -0.000 1.211 4.076) 4.252 9.718 ( 0.000 1.275 7.401) 7.510 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 0.459 -2.436 2.405) 3.454 3.191 ( 1.054 4.850 2.625) 5.615 4.259 ( 0.739 -2.592 2.155) 3.451 5.328 ( -3.803 -0.202 -6.603) 7.623 6.147 ( -3.258 -0.562 -1.983) 3.856 6.701 ( 0.572 12.225 -1.122) 12.290 8.676 ( 0.488 -8.770 1.865) 8.979 9.091 ( 2.334 0.996 2.121) 3.307 9.786 ( 1.154 0.418 3.351) 3.568 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 2.358 -2.312 0.000) 3.302 3.226 ( 2.646 1.774 0.000) 3.185 4.227 ( 1.799 -1.983 -0.000) 2.677 5.366 ( -8.081 1.306 -0.000) 8.186 6.182 ( -6.102 -0.974 -0.000) 6.179 6.812 ( 0.432 8.342 0.000) 8.353 8.584 ( 1.681 -6.212 -0.000) 6.436 9.074 ( 4.384 0.615 0.000) 4.427 9.776 ( 3.400 -0.886 0.000) 3.514 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 0.000 -2.935 0.000) 2.935 3.144 ( -0.000 6.356 0.000) 6.356 4.317 ( 0.000 -3.515 0.000) 3.515 5.270 ( 0.000 -0.462 0.000) 0.462 6.123 ( 0.000 -0.606 0.000) 0.606 6.543 ( -0.000 13.683 0.000) 13.683 8.799 ( 0.000 -9.424 0.000) 9.424 9.104 ( -0.000 1.250 0.000) 1.250 9.806 ( -0.000 0.581 0.000) 0.581 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -0.000 -0.402 4.218) 4.237 3.207 ( -0.000 3.366 4.265) 5.433 4.211 ( -0.000 -0.664 2.942) 3.016 5.398 ( 0.000 -1.371 -10.545) 10.633 6.167 ( 0.000 0.310 -4.795) 4.805 6.836 ( 0.000 6.617 -1.472) 6.779 8.565 ( 0.000 -4.835 3.186) 5.790 9.076 ( -0.000 0.434 4.256) 4.278 9.749 ( -0.000 1.318 5.623) 5.775 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 1.484 0.000 1.484) 2.098 3.252 ( 2.058 0.000 2.058) 2.911 4.225 ( 1.008 -0.000 1.008) 1.426 5.325 ( -5.395 0.000 -5.395) 7.630 6.140 ( -2.528 0.000 -2.528) 3.575 6.866 ( -0.302 0.000 -0.302) 0.427 8.555 ( 1.210 0.000 1.210) 1.711 9.103 ( 2.240 0.000 2.240) 3.168 9.791 ( 2.297 -0.000 2.297) 3.249 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 2.01e-04 3.39e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 0.000 -1.332 0.000) 1.332 3.259 ( -0.000 2.800 0.000) 2.800 4.249 ( 0.000 -1.755 0.000) 1.755 5.261 ( 0.000 -0.215 0.000) 0.215 6.112 ( 0.000 -0.259 0.000) 0.259 6.817 ( -0.000 7.448 0.000) 7.448 8.603 ( 0.000 -5.506 0.000) 5.506 9.126 ( -0.000 0.557 0.000) 0.557 9.817 ( -0.000 0.254 0.000) 0.254 =================== 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 3/24696 10.0 3328.237 3328.237 3328.237 0.000 0.000 -0.000 3/24696 20.0 1485.764 1485.764 1485.764 0.000 0.000 -0.000 3/24696 30.0 645.532 645.532 645.532 0.000 0.000 -0.000 3/24696 40.0 363.344 363.344 363.344 0.000 0.000 -0.000 3/24696 50.0 228.323 228.323 228.323 0.000 0.000 -0.000 3/24696 60.0 153.848 153.848 153.848 0.000 0.000 -0.000 3/24696 70.0 110.874 110.874 110.874 0.000 -0.000 -0.000 3/24696 80.0 84.654 84.654 84.654 0.000 -0.000 -0.000 3/24696 90.0 67.692 67.692 67.692 0.000 -0.000 -0.000 3/24696 100.0 56.117 56.117 56.117 0.000 -0.000 -0.000 3/24696 110.0 47.844 47.844 47.844 0.000 -0.000 -0.000 3/24696 120.0 41.695 41.695 41.695 0.000 -0.000 -0.000 3/24696 130.0 36.970 36.970 36.970 0.000 -0.000 -0.000 3/24696 140.0 33.238 33.238 33.238 0.000 -0.000 -0.000 3/24696 150.0 30.220 30.220 30.220 0.000 -0.000 -0.000 3/24696 160.0 27.730 27.730 27.730 0.000 -0.000 -0.000 3/24696 170.0 25.640 25.640 25.640 0.000 -0.000 -0.000 3/24696 180.0 23.861 23.861 23.861 0.000 -0.000 -0.000 3/24696 190.0 22.327 22.327 22.327 0.000 -0.000 -0.000 3/24696 200.0 20.991 20.991 20.991 0.000 -0.000 -0.000 3/24696 210.0 19.814 19.814 19.814 0.000 -0.000 -0.000 3/24696 220.0 18.771 18.771 18.771 0.000 -0.000 -0.000 3/24696 230.0 17.838 17.838 17.838 0.000 -0.000 -0.000 3/24696 240.0 16.998 16.998 16.998 0.000 -0.000 -0.000 3/24696 250.0 16.239 16.239 16.239 0.000 -0.000 -0.000 3/24696 260.0 15.547 15.547 15.547 0.000 -0.000 -0.000 3/24696 270.0 14.916 14.916 14.916 0.000 -0.000 -0.000 3/24696 280.0 14.336 14.336 14.336 0.000 -0.000 -0.000 3/24696 290.0 13.801 13.801 13.801 0.000 -0.000 -0.000 3/24696 300.0 13.307 13.307 13.307 0.000 -0.000 -0.000 3/24696 310.0 12.849 12.849 12.849 0.000 -0.000 -0.000 3/24696 320.0 12.422 12.422 12.422 0.000 -0.000 -0.000 3/24696 330.0 12.024 12.024 12.024 0.000 -0.000 -0.000 3/24696 340.0 11.651 11.651 11.651 0.000 -0.000 -0.000 3/24696 350.0 11.302 11.302 11.302 0.000 -0.000 -0.000 3/24696 360.0 10.974 10.974 10.974 0.000 -0.000 -0.000 3/24696 370.0 10.665 10.665 10.665 0.000 -0.000 -0.000 3/24696 380.0 10.373 10.373 10.373 0.000 -0.000 -0.000 3/24696 390.0 10.098 10.098 10.098 0.000 -0.000 -0.000 3/24696 400.0 9.837 9.837 9.837 0.000 -0.000 -0.000 3/24696 410.0 9.589 9.589 9.589 0.000 -0.000 -0.000 3/24696 420.0 9.354 9.354 9.354 0.000 -0.000 -0.000 3/24696 430.0 9.131 9.131 9.131 0.000 -0.000 -0.000 3/24696 440.0 8.918 8.918 8.918 0.000 -0.000 -0.000 3/24696 450.0 8.715 8.715 8.715 0.000 -0.000 -0.000 3/24696 460.0 8.522 8.522 8.522 0.000 -0.000 -0.000 3/24696 470.0 8.337 8.337 8.337 0.000 -0.000 -0.000 3/24696 480.0 8.160 8.160 8.160 0.000 -0.000 -0.000 3/24696 490.0 7.991 7.991 7.991 0.000 -0.000 -0.000 3/24696 500.0 7.828 7.828 7.828 0.000 -0.000 -0.000 3/24696 510.0 7.672 7.672 7.672 0.000 -0.000 -0.000 3/24696 520.0 7.523 7.523 7.523 0.000 -0.000 -0.000 3/24696 530.0 7.379 7.379 7.379 0.000 -0.000 -0.000 3/24696 540.0 7.241 7.241 7.241 0.000 -0.000 -0.000 3/24696 550.0 7.108 7.108 7.108 0.000 -0.000 -0.000 3/24696 560.0 6.979 6.979 6.979 0.000 -0.000 -0.000 3/24696 570.0 6.856 6.856 6.856 0.000 -0.000 -0.000 3/24696 580.0 6.736 6.736 6.736 0.000 -0.000 -0.000 3/24696 590.0 6.621 6.621 6.621 0.000 -0.000 -0.000 3/24696 600.0 6.510 6.510 6.510 0.000 -0.000 -0.000 3/24696 610.0 6.403 6.403 6.403 0.000 -0.000 -0.000 3/24696 620.0 6.299 6.299 6.299 0.000 -0.000 -0.000 3/24696 630.0 6.198 6.198 6.198 0.000 -0.000 -0.000 3/24696 640.0 6.101 6.101 6.101 0.000 -0.000 -0.000 3/24696 650.0 6.006 6.006 6.006 0.000 -0.000 -0.000 3/24696 660.0 5.915 5.915 5.915 0.000 -0.000 -0.000 3/24696 670.0 5.826 5.826 5.826 0.000 -0.000 -0.000 3/24696 680.0 5.740 5.740 5.740 0.000 -0.000 -0.000 3/24696 690.0 5.657 5.657 5.657 0.000 -0.000 -0.000 3/24696 700.0 5.576 5.576 5.576 0.000 -0.000 -0.000 3/24696 710.0 5.497 5.497 5.497 0.000 -0.000 -0.000 3/24696 720.0 5.421 5.421 5.421 0.000 -0.000 -0.000 3/24696 730.0 5.346 5.346 5.346 0.000 -0.000 -0.000 3/24696 740.0 5.274 5.274 5.274 0.000 -0.000 -0.000 3/24696 750.0 5.203 5.203 5.203 0.000 -0.000 -0.000 3/24696 760.0 5.135 5.135 5.135 0.000 -0.000 -0.000 3/24696 770.0 5.068 5.068 5.068 0.000 -0.000 -0.000 3/24696 780.0 5.003 5.003 5.003 0.000 -0.000 -0.000 3/24696 790.0 4.940 4.940 4.940 0.000 -0.000 -0.000 3/24696 800.0 4.878 4.878 4.878 0.000 -0.000 -0.000 3/24696 810.0 4.818 4.818 4.818 0.000 -0.000 -0.000 3/24696 820.0 4.759 4.759 4.759 0.000 -0.000 -0.000 3/24696 830.0 4.702 4.702 4.702 0.000 -0.000 -0.000 3/24696 840.0 4.646 4.646 4.646 0.000 -0.000 -0.000 3/24696 850.0 4.591 4.591 4.591 0.000 -0.000 -0.000 3/24696 860.0 4.538 4.538 4.538 0.000 -0.000 -0.000 3/24696 870.0 4.486 4.486 4.486 0.000 -0.000 -0.000 3/24696 880.0 4.435 4.435 4.435 0.000 -0.000 -0.000 3/24696 890.0 4.385 4.385 4.385 0.000 -0.000 -0.000 3/24696 900.0 4.336 4.336 4.336 0.000 -0.000 -0.000 3/24696 910.0 4.289 4.289 4.289 0.000 -0.000 -0.000 3/24696 920.0 4.242 4.242 4.242 0.000 -0.000 -0.000 3/24696 930.0 4.197 4.197 4.197 0.000 -0.000 -0.000 3/24696 940.0 4.152 4.152 4.152 0.000 -0.000 -0.000 3/24696 950.0 4.108 4.108 4.108 0.000 -0.000 -0.000 3/24696 960.0 4.066 4.066 4.066 0.000 -0.000 -0.000 3/24696 970.0 4.024 4.024 4.024 0.000 -0.000 -0.000 3/24696 980.0 3.983 3.983 3.983 0.000 -0.000 -0.000 3/24696 990.0 3.943 3.943 3.943 0.000 -0.000 -0.000 3/24696 1000.0 3.903 3.903 3.903 0.000 -0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:29:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|