----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:44:19]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.946447450000000 2.946447450000000 b 2.946447450000000 0.000000000000000 2.946447450000000 c 2.946447450000000 2.946447450000000 0.000000000000000 Atomic positions (fractional): *1 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 *2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.892894899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.892894899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.892894899999999 Atomic positions (fractional): *1 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 1 2 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 1 3 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 1 4 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 1 *5 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 2 6 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 3 7 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 2 8 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 3 9 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 2 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 3 11 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 2 12 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.785789799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785789799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785789799999998 Atomic positions (fractional): *1 Pb 0.25000000000000 0.00000000000000 0.00000000000000 207.200 > 1 2 Pb 0.75000000000000 0.00000000000000 0.00000000000000 207.200 > 1 3 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 1 4 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 1 5 Pb 0.25000000000000 0.00000000000000 0.50000000000000 207.200 > 1 6 Pb 0.75000000000000 0.00000000000000 0.50000000000000 207.200 > 1 7 Pb 0.25000000000000 0.50000000000000 0.50000000000000 207.200 > 1 8 Pb 0.75000000000000 0.50000000000000 0.50000000000000 207.200 > 1 9 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 1 10 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 1 11 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 1 12 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 1 13 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 1 14 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 1 15 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 1 16 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 1 17 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 1 18 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 1 19 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 1 20 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 1 21 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 1 22 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 1 23 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 1 24 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 1 25 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 1 26 Pb 0.50000000000000 0.25000000000000 0.00000000000000 207.200 > 1 27 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 1 28 Pb 0.50000000000000 0.75000000000000 0.00000000000000 207.200 > 1 29 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 1 30 Pb 0.50000000000000 0.25000000000000 0.50000000000000 207.200 > 1 31 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 1 32 Pb 0.50000000000000 0.75000000000000 0.50000000000000 207.200 > 1 *33 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 2 34 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 2 35 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 2 36 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 2 37 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 2 38 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 2 39 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 2 40 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 2 41 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 3 42 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 3 43 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 3 44 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 3 45 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 3 46 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 3 47 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 3 48 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 3 49 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 2 50 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 2 51 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 2 52 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 2 53 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 2 54 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 2 55 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 2 56 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 2 57 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 3 58 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 3 59 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 3 60 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 3 61 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 3 62 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 3 63 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 3 64 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 3 65 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 2 66 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 2 67 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 2 68 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 2 69 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 2 70 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 2 71 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 2 72 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 2 73 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 3 74 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 3 75 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 3 76 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 3 77 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 3 78 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 3 79 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 3 80 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 3 81 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 2 82 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 2 83 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 2 84 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 2 85 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 2 86 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 2 87 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 2 88 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 2 89 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 3 90 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 3 91 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 3 92 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 3 93 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 3 94 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 3 95 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 3 96 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3979693 0.0000000 0.0000000 0.0000000 3.3979693 0.0000000 0.0000000 0.0000000 3.3979693 -------------------------- Born effective charges -------------------------- 1 Pb 3.2127278 0.0000000 0.0000000 0.0000000 3.2127278 0.0000000 0.0000000 0.0000000 3.2127278 2 F -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 3 F -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 ---------------------------------------------------------------------------- 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: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.020 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:44:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:44:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.946447450000000 2.946447450000000 b 2.946447450000000 0.000000000000000 2.946447450000000 c 2.946447450000000 2.946447450000000 0.000000000000000 Atomic positions (fractional): 1 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.785789799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785789799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785789799999998 Atomic positions (fractional): 1 Pb 0.25000000000000 0.00000000000000 0.00000000000000 207.200 > 1 2 Pb 0.75000000000000 0.00000000000000 0.00000000000000 207.200 > 1 3 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 1 4 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 1 5 Pb 0.25000000000000 0.00000000000000 0.50000000000000 207.200 > 1 6 Pb 0.75000000000000 0.00000000000000 0.50000000000000 207.200 > 1 7 Pb 0.25000000000000 0.50000000000000 0.50000000000000 207.200 > 1 8 Pb 0.75000000000000 0.50000000000000 0.50000000000000 207.200 > 1 9 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 1 10 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 1 11 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 1 12 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 1 13 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 1 14 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 1 15 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 1 16 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 1 17 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 1 18 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 1 19 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 1 20 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 1 21 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 1 22 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 1 23 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 1 24 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 1 25 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 1 26 Pb 0.50000000000000 0.25000000000000 0.00000000000000 207.200 > 1 27 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 1 28 Pb 0.50000000000000 0.75000000000000 0.00000000000000 207.200 > 1 29 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 1 30 Pb 0.50000000000000 0.25000000000000 0.50000000000000 207.200 > 1 31 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 1 32 Pb 0.50000000000000 0.75000000000000 0.50000000000000 207.200 > 1 33 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 33 34 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 33 35 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 33 36 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 33 37 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 33 38 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 33 39 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 33 40 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 33 41 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 41 42 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 41 43 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 41 44 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 41 45 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 41 46 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 41 47 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 41 48 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 41 49 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 33 50 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 33 51 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 33 52 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 33 53 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 33 54 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 33 55 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 33 56 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 33 57 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 41 58 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 41 59 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 41 60 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 41 61 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 41 62 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 41 63 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 41 64 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 41 65 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 33 66 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 33 67 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 33 68 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 33 69 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 33 70 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 33 71 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 33 72 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 33 73 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 41 74 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 41 75 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 41 76 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 41 77 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 41 78 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 41 79 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 41 80 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 41 81 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 33 82 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 33 83 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 33 84 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 33 85 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 33 86 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 33 87 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 33 88 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 33 89 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 41 90 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 41 91 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 41 92 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 41 93 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 41 94 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 41 95 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 41 96 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3979693 0.0000000 0.0000000 0.0000000 3.3979693 0.0000000 0.0000000 0.0000000 3.3979693 -------------------------- Born effective charges -------------------------- 1 Pb 3.2127278 0.0000000 0.0000000 0.0000000 3.2127278 0.0000000 0.0000000 0.0000000 3.2127278 2 F -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 3 F -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xyz) -0.00000003 (xyz) -0.00000003 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:44:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:44:25]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.946447450000000 2.946447450000000 b 2.946447450000000 0.000000000000000 2.946447450000000 c 2.946447450000000 2.946447450000000 0.000000000000000 Atomic positions (fractional): 1 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.785789799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785789799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785789799999998 Atomic positions (fractional): 1 Pb 0.25000000000000 0.00000000000000 0.00000000000000 207.200 > 1 2 Pb 0.75000000000000 0.00000000000000 0.00000000000000 207.200 > 1 3 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 1 4 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 1 5 Pb 0.25000000000000 0.00000000000000 0.50000000000000 207.200 > 1 6 Pb 0.75000000000000 0.00000000000000 0.50000000000000 207.200 > 1 7 Pb 0.25000000000000 0.50000000000000 0.50000000000000 207.200 > 1 8 Pb 0.75000000000000 0.50000000000000 0.50000000000000 207.200 > 1 9 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 1 10 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 1 11 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 1 12 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 1 13 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 1 14 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 1 15 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 1 16 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 1 17 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 1 18 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 1 19 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 1 20 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 1 21 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 1 22 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 1 23 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 1 24 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 1 25 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 1 26 Pb 0.50000000000000 0.25000000000000 0.00000000000000 207.200 > 1 27 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 1 28 Pb 0.50000000000000 0.75000000000000 0.00000000000000 207.200 > 1 29 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 1 30 Pb 0.50000000000000 0.25000000000000 0.50000000000000 207.200 > 1 31 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 1 32 Pb 0.50000000000000 0.75000000000000 0.50000000000000 207.200 > 1 33 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 33 34 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 33 35 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 33 36 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 33 37 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 33 38 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 33 39 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 33 40 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 33 41 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 41 42 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 41 43 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 41 44 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 41 45 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 41 46 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 41 47 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 41 48 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 41 49 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 33 50 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 33 51 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 33 52 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 33 53 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 33 54 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 33 55 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 33 56 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 33 57 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 41 58 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 41 59 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 41 60 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 41 61 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 41 62 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 41 63 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 41 64 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 41 65 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 33 66 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 33 67 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 33 68 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 33 69 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 33 70 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 33 71 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 33 72 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 33 73 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 41 74 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 41 75 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 41 76 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 41 77 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 41 78 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 41 79 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 41 80 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 41 81 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 33 82 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 33 83 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 33 84 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 33 85 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 33 86 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 33 87 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 33 88 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 33 89 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 41 90 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 41 91 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 41 92 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 41 93 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 41 94 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 41 95 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 41 96 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3979693 0.0000000 0.0000000 0.0000000 3.3979693 0.0000000 0.0000000 0.0000000 3.3979693 -------------------------- Born effective charges -------------------------- 1 Pb 3.2127278 0.0000000 0.0000000 0.0000000 3.2127278 0.0000000 0.0000000 0.0000000 3.2127278 2 F -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 3 F -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 0.0000000 0.0000000 0.0000000 -1.6063639 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xyz) -0.00000003 (xyz) -0.00000003 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.12, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -10.089 10.089 10.089) 17.475 0.355 ( -10.089 10.089 10.089) 17.475 0.706 ( -20.564 20.564 20.564) 35.618 3.458 ( -2.296 2.296 2.296) 3.977 3.458 ( -2.296 2.296 2.296) 3.977 7.336 ( 9.363 -9.363 -9.363) 16.218 7.480 ( 1.650 -1.650 -1.650) 2.857 7.480 ( 1.650 -1.650 -1.650) 2.857 9.685 ( -0.506 0.506 0.506) 0.876 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -8.720 8.720 8.720) 15.104 0.676 ( -8.720 8.720 8.720) 15.104 1.388 ( -19.517 19.517 19.517) 33.804 3.554 ( -3.052 3.052 3.052) 5.286 3.554 ( -3.052 3.052 3.052) 5.286 6.947 ( 12.552 -12.552 -12.552) 21.741 7.401 ( 2.963 -2.963 -2.963) 5.132 7.401 ( 2.963 -2.963 -2.963) 5.132 9.654 ( 2.877 -2.877 -2.877) 4.984 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -7.114 7.114 7.114) 12.321 0.945 ( -7.114 7.114 7.114) 12.321 2.020 ( -17.557 17.557 17.557) 30.410 3.647 ( -2.252 2.252 2.252) 3.900 3.647 ( -2.252 2.252 2.252) 3.900 6.531 ( 11.658 -11.658 -11.658) 20.193 7.283 ( 3.899 -3.899 -3.899) 6.753 7.283 ( 3.899 -3.899 -3.899) 6.753 9.480 ( 7.130 -7.130 -7.130) 12.350 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -5.419 5.419 5.419) 9.386 1.158 ( -5.419 5.419 5.419) 9.386 2.564 ( -14.192 14.192 14.192) 24.582 3.705 ( -1.272 1.272 1.272) 2.202 3.705 ( -1.272 1.272 1.272) 2.202 6.151 ( 11.076 -11.076 -11.076) 19.184 7.138 ( 4.628 -4.628 -4.628) 8.015 7.138 ( 4.628 -4.628 -4.628) 8.015 9.206 ( 8.276 -8.276 -8.276) 14.335 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -3.573 3.573 3.573) 6.189 1.311 ( -3.573 3.573 3.573) 6.189 2.965 ( -9.209 9.209 9.209) 15.950 3.746 ( -1.307 1.307 1.307) 2.264 3.746 ( -1.307 1.307 1.307) 2.264 5.759 ( 12.043 -12.043 -12.043) 20.859 6.972 ( 5.051 -5.051 -5.051) 8.749 6.972 ( 5.051 -5.051 -5.051) 8.749 8.968 ( 5.280 -5.280 -5.280) 9.145 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -1.794 1.794 1.794) 3.107 1.401 ( -1.794 1.794 1.794) 3.107 3.179 ( -3.459 3.459 3.459) 5.991 3.799 ( -1.791 1.791 1.791) 3.102 3.799 ( -1.791 1.791 1.791) 3.102 5.366 ( 10.263 -10.263 -10.263) 17.776 6.807 ( 4.414 -4.414 -4.414) 7.645 6.807 ( 4.414 -4.414 -4.414) 7.645 8.855 ( 1.589 -1.589 -1.589) 2.753 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.493 0.493 0.493) 0.853 1.438 ( -0.493 0.493 0.493) 0.853 3.228 ( -0.152 0.152 0.152) 0.263 3.852 ( -0.969 0.969 0.969) 1.679 3.852 ( -0.969 0.969 0.969) 1.679 5.118 ( 3.814 -3.814 -3.814) 6.606 6.695 ( 1.853 -1.853 -1.853) 3.209 6.695 ( 1.853 -1.853 -1.853) 3.209 8.833 ( 0.117 -0.117 -0.117) 0.203 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 -0.000 16.724) 16.724 0.380 ( 0.000 -0.000 16.724) 16.724 0.848 ( 0.000 -0.000 36.784) 36.784 3.394 ( -0.000 0.000 -1.871) 1.871 3.394 ( -0.000 0.000 -1.871) 1.871 7.408 ( -0.000 0.000 -8.943) 8.943 7.454 ( -0.000 0.000 -4.834) 4.834 7.454 ( -0.000 0.000 -4.834) 4.834 9.674 ( 0.000 -0.000 0.606) 0.606 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -5.377 5.377 14.351) 16.241 0.652 ( -5.929 5.929 14.273) 16.554 1.353 ( -8.698 8.698 31.842) 34.136 3.409 ( -3.359 3.359 -2.804) 5.517 3.489 ( -8.035 8.035 -1.808) 11.507 7.141 ( 12.342 -12.342 -10.670) 20.458 7.362 ( 0.368 -0.368 -7.724) 7.742 7.376 ( 0.832 -0.832 -6.893) 6.993 9.675 ( 1.140 -1.140 -0.984) 1.889 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -5.605 5.605 12.044) 14.418 0.927 ( -4.746 4.746 12.604) 14.279 1.919 ( -12.055 12.055 25.514) 30.686 3.467 ( -4.820 4.820 -3.882) 7.845 3.652 ( -6.508 6.508 0.105) 9.205 6.706 ( 13.832 -13.832 -11.485) 22.683 7.256 ( 0.607 -0.607 -9.096) 9.137 7.266 ( 1.329 -1.329 -8.189) 8.402 9.565 ( 6.106 -6.106 -4.218) 9.610 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -3.106 3.106 11.298) 12.122 1.151 ( -4.248 4.248 10.163) 11.806 2.452 ( -11.949 11.949 19.529) 25.825 3.532 ( -4.819 4.819 -3.773) 7.790 3.768 ( -2.820 2.820 1.513) 4.266 6.276 ( 11.801 -11.801 -13.444) 21.431 7.127 ( 1.548 -1.548 -9.577) 9.825 7.133 ( 1.840 -1.840 -9.009) 9.378 9.326 ( 9.260 -9.260 -5.313) 14.132 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -1.429 1.429 10.410) 10.605 1.329 ( -2.292 2.292 7.944) 8.580 2.879 ( -9.059 9.059 13.048) 18.287 3.607 ( -4.514 4.514 -1.353) 6.526 3.820 ( -0.333 0.333 2.004) 2.058 5.856 ( 10.639 -10.639 -16.267) 22.158 6.966 ( 2.547 -2.547 -10.724) 11.312 6.978 ( 2.429 -2.429 -9.635) 10.229 9.077 ( 8.069 -8.069 -2.042) 11.592 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -0.344 0.344 5.275) 5.297 1.451 ( 0.562 -0.562 10.312) 10.343 3.140 ( -4.337 4.337 5.877) 8.495 3.712 ( -4.082 4.082 2.603) 6.332 3.843 ( -0.049 0.049 1.635) 1.636 5.437 ( 9.278 -9.278 -16.387) 20.993 6.781 ( 2.030 -2.030 -11.742) 12.088 6.811 ( 2.423 -2.423 -9.734) 10.320 8.938 ( 4.792 -4.792 3.040) 7.428 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.964 -0.964 2.850) 3.160 1.533 ( 2.791 -2.791 10.962) 11.651 3.220 ( -0.553 0.553 0.323) 0.846 3.836 ( -2.317 2.317 5.539) 6.435 3.856 ( -0.096 0.096 -0.262) 0.295 5.117 ( 3.913 -3.913 -11.630) 12.879 6.636 ( -0.706 0.706 -10.071) 10.120 6.668 ( 0.618 -0.618 -8.383) 8.428 8.906 ( 3.137 -3.137 5.828) 7.324 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 1.611 -1.611 1.013) 2.493 1.572 ( 4.929 -4.929 11.182) 13.177 3.220 ( -0.326 0.326 -0.740) 0.871 3.820 ( 0.987 -0.987 -4.952) 5.145 3.920 ( 1.021 -1.021 6.243) 6.408 5.028 ( -4.042 4.042 -3.776) 6.850 6.603 ( -4.503 4.503 -5.939) 8.708 6.615 ( -3.124 3.124 -5.314) 6.910 8.905 ( 3.118 -3.118 6.127) 7.549 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 2.270 -2.270 -0.612) 3.268 1.560 ( 6.694 -6.694 9.842) 13.656 3.205 ( 1.368 -1.368 -2.076) 2.837 3.709 ( 0.774 -0.774 -9.895) 9.955 3.935 ( 3.692 -3.692 6.490) 8.330 5.207 ( -10.961 10.961 4.233) 16.068 6.688 ( -6.616 6.616 -2.113) 9.592 6.700 ( -7.360 7.360 -1.447) 10.508 8.907 ( 2.356 -2.356 5.840) 6.724 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 3.452 -3.452 -2.195) 5.352 1.487 ( 8.363 -8.363 7.148) 13.819 3.068 ( 7.129 -7.129 -6.074) 11.771 3.587 ( -1.414 1.414 -12.218) 12.381 3.918 ( 4.473 -4.473 7.371) 9.713 5.576 ( -14.324 14.324 7.994) 21.777 6.846 ( -8.016 8.016 -0.170) 11.338 6.878 ( -7.451 7.451 1.867) 10.702 8.958 ( -1.340 1.340 6.468) 6.740 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 5.038 -5.038 -3.329) 7.865 1.341 ( 9.971 -9.971 3.761) 14.595 2.746 ( 13.216 -13.216 -9.453) 20.945 3.500 ( -3.317 3.317 -12.951) 13.774 3.898 ( 4.871 -4.871 7.377) 10.093 5.996 ( -13.874 13.874 9.181) 21.662 7.030 ( -7.648 7.648 0.848) 10.849 7.049 ( -5.548 5.548 1.534) 7.994 9.129 ( -6.540 6.540 7.676) 12.019 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 6.840 -6.840 -3.630) 10.332 1.124 ( 11.198 -11.198 0.304) 15.840 2.276 ( 18.071 -18.071 -10.155) 27.500 3.435 ( -3.690 3.690 -12.797) 13.820 3.850 ( 6.043 -6.043 5.447) 10.134 6.416 ( -12.720 12.720 12.404) 21.851 7.160 ( -5.115 5.115 -2.729) 7.731 7.203 ( -6.409 6.409 1.415) 9.174 9.390 ( -8.138 8.138 6.765) 13.350 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 8.933 -8.933 -2.846) 12.950 0.847 ( 12.067 -12.067 -2.256) 17.214 1.720 ( 21.745 -21.745 -7.468) 31.646 3.380 ( -2.883 2.883 -9.660) 10.485 3.744 ( 7.230 -7.230 2.466) 10.518 6.857 ( -12.046 12.046 15.563) 23.074 7.231 ( -6.631 6.631 -7.897) 12.261 7.346 ( -4.798 4.798 1.272) 6.904 9.603 ( -5.064 5.064 3.027) 7.776 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 12.441 -12.441 0.000) 17.594 0.576 ( 11.179 -11.179 0.000) 15.809 1.148 ( 24.313 -24.313 0.000) 34.384 3.371 ( -1.898 1.898 0.000) 2.685 3.593 ( 6.822 -6.822 0.000) 9.648 7.265 ( -10.499 10.499 0.000) 14.848 7.293 ( -6.997 6.997 0.000) 9.895 7.443 ( -3.031 3.031 0.000) 4.287 9.682 ( -0.960 0.960 0.000) 1.358 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 -0.000 16.236) 16.236 0.754 ( 0.000 -0.000 16.236) 16.236 1.650 ( 0.000 -0.000 33.852) 33.852 3.343 ( -0.000 0.000 -2.251) 2.251 3.343 ( -0.000 0.000 -2.251) 2.251 7.102 ( -0.000 0.000 -18.107) 18.107 7.290 ( -0.000 0.000 -9.606) 9.606 7.290 ( -0.000 0.000 -9.606) 9.606 9.693 ( 0.000 -0.000 1.076) 1.076 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -2.856 2.856 14.747) 15.290 0.985 ( -3.787 3.787 14.767) 15.709 2.061 ( -3.876 3.876 30.031) 30.527 3.351 ( -2.511 2.511 -1.796) 3.980 3.435 ( -8.779 8.779 -2.023) 12.579 6.782 ( 7.721 -7.721 -21.147) 23.800 7.156 ( 0.684 -0.684 -10.868) 10.911 7.167 ( 0.120 -0.120 -11.582) 11.583 9.659 ( 4.162 -4.162 -0.179) 5.888 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -3.193 3.193 12.395) 13.192 1.228 ( -3.247 3.247 13.529) 14.287 2.488 ( -6.399 6.399 24.043) 25.689 3.410 ( -3.788 3.788 -0.427) 5.374 3.628 ( -8.635 8.635 -0.843) 12.240 6.329 ( 9.744 -9.744 -22.316) 26.228 7.016 ( 0.185 -0.185 -12.708) 12.710 7.026 ( 0.040 -0.040 -13.007) 13.007 9.499 ( 8.804 -8.804 -1.034) 12.493 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -2.005 2.005 9.521) 9.934 1.435 ( -1.700 1.700 13.308) 13.523 2.871 ( -6.303 6.303 17.060) 19.249 3.515 ( -4.336 4.336 2.882) 6.775 3.778 ( -4.431 4.431 0.560) 6.292 5.857 ( 8.896 -8.896 -23.336) 26.511 6.848 ( 0.594 -0.594 -15.715) 15.737 6.871 ( 0.163 -0.163 -14.156) 14.158 9.280 ( 9.739 -9.739 1.433) 13.847 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.176 0.176 6.314) 6.319 1.609 ( -0.014 0.014 14.311) 14.311 3.133 ( -3.325 3.325 9.121) 10.262 3.673 ( -4.405 4.405 7.477) 9.732 3.844 ( -0.972 0.972 1.075) 1.745 5.409 ( 7.513 -7.513 -22.416) 24.807 6.638 ( 0.530 -0.530 -18.317) 18.332 6.700 ( 0.253 -0.253 -14.844) 14.849 9.127 ( 7.073 -7.073 5.925) 11.626 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 1.369 -1.369 3.638) 4.122 1.759 ( 2.231 -2.231 16.380) 16.681 3.223 ( 0.240 -0.240 1.537) 1.574 3.858 ( 0.516 -0.516 0.444) 0.854 3.868 ( -3.137 3.137 10.899) 11.767 5.038 ( 4.096 -4.096 -18.102) 19.007 6.444 ( -2.159 2.159 -17.561) 17.825 6.537 ( -0.788 0.788 -14.239) 14.282 9.084 ( 4.728 -4.728 8.861) 11.101 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 2.244 -2.244 1.926) 3.713 1.868 ( 5.573 -5.573 17.700) 19.376 3.204 ( 0.311 -0.311 -1.570) 1.630 3.809 ( 2.862 -2.862 -3.748) 5.516 4.034 ( 0.121 -0.121 11.322) 11.323 4.861 ( -3.456 3.456 -10.124) 11.242 6.363 ( -6.584 6.584 -13.625) 16.503 6.439 ( -3.943 3.943 -11.481) 12.764 9.087 ( 4.547 -4.547 9.265) 11.278 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 2.852 -2.852 0.765) 4.105 1.894 ( 9.024 -9.024 15.973) 20.445 3.192 ( -0.409 0.409 -1.854) 1.943 3.646 ( 4.082 -4.082 -9.561) 11.169 4.110 ( 3.555 -3.555 9.750) 10.970 4.971 ( -11.201 11.201 -1.142) 15.882 6.438 ( -10.812 10.812 -8.084) 17.296 6.467 ( -7.913 7.913 -7.354) 13.391 9.077 ( 5.032 -5.032 8.134) 10.808 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 3.754 -3.754 -0.271) 5.316 1.824 ( 11.107 -11.107 12.020) 19.778 3.136 ( 3.534 -3.534 -3.743) 6.245 3.448 ( 2.015 -2.015 -11.777) 12.116 4.112 ( 4.831 -4.831 8.214) 10.684 5.296 ( -15.558 15.558 3.066) 22.215 6.614 ( -10.179 10.179 -3.883) 14.910 6.655 ( -12.606 12.606 -1.804) 17.919 9.057 ( 3.461 -3.461 6.466) 8.110 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 4.998 -4.998 -1.041) 7.144 1.665 ( 12.476 -12.476 7.180) 19.049 2.928 ( 9.990 -9.990 -5.509) 15.165 3.309 ( -0.987 0.987 -10.583) 10.675 4.086 ( 4.791 -4.791 6.397) 9.318 5.711 ( -17.323 17.323 3.824) 24.795 6.819 ( -10.320 10.320 -1.595) 14.682 6.914 ( -9.006 9.006 1.413) 12.814 9.098 ( -1.994 1.994 5.045) 5.780 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 6.317 -6.317 -1.096) 9.001 1.426 ( 13.337 -13.337 2.550) 19.034 2.579 ( 15.457 -15.457 -4.290) 22.276 3.248 ( -2.374 2.374 -7.044) 7.803 4.031 ( 5.285 -5.285 3.427) 8.223 6.160 ( -18.113 18.113 4.442) 25.999 7.032 ( -9.112 9.112 -0.220) 12.889 7.056 ( -3.082 3.082 -0.383) 4.375 9.263 ( -7.673 7.673 3.359) 11.360 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 7.660 -7.660 0.000) 10.833 1.133 ( 13.432 -13.432 0.000) 18.996 2.153 ( 19.550 -19.550 0.000) 27.648 3.262 ( -2.636 2.636 0.000) 3.727 3.917 ( 6.508 -6.508 0.000) 9.203 6.607 ( -17.758 17.758 0.000) 25.113 7.087 ( -1.632 1.632 0.000) 2.308 7.217 ( -7.140 7.140 0.000) 10.097 9.472 ( -8.062 8.062 0.000) 11.401 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 -0.000 14.696) 14.696 1.107 ( 0.000 -0.000 14.696) 14.696 2.367 ( 0.000 -0.000 29.322) 29.322 3.314 ( 0.000 -0.000 0.221) 0.221 3.314 ( 0.000 -0.000 0.221) 0.221 6.589 ( -0.000 0.000 -27.145) 27.145 7.021 ( -0.000 0.000 -14.184) 14.184 7.021 ( -0.000 0.000 -14.184) 14.184 9.721 ( 0.000 -0.000 1.316) 1.316 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -1.578 1.578 12.716) 12.911 1.303 ( -2.994 2.994 13.014) 13.686 2.692 ( -1.098 1.098 25.370) 25.417 3.355 ( -2.167 2.167 2.823) 4.167 3.431 ( -7.911 7.911 2.267) 11.415 6.198 ( 5.022 -5.022 -30.048) 30.876 6.851 ( -0.211 0.211 -16.209) 16.212 6.854 ( -0.467 0.467 -16.105) 16.118 9.671 ( 5.553 -5.553 1.190) 7.943 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -1.526 1.526 9.630) 9.869 1.520 ( -3.532 3.532 11.953) 12.955 2.986 ( -2.103 2.103 19.651) 19.875 3.477 ( -3.794 3.794 6.819) 8.677 3.657 ( -7.682 7.682 3.881) 11.536 5.723 ( 6.048 -6.048 -30.332) 31.515 6.653 ( 0.095 -0.095 -19.392) 19.393 6.679 ( -0.928 0.928 -17.624) 17.673 9.521 ( 8.807 -8.807 2.597) 12.723 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -0.320 0.320 6.197) 6.214 1.734 ( -3.089 3.089 12.899) 13.619 3.208 ( -0.818 0.818 12.474) 12.527 3.679 ( -4.673 4.673 11.567) 13.322 3.827 ( -3.052 3.052 4.126) 5.971 5.266 ( 4.850 -4.850 -27.609) 28.448 6.408 ( 0.221 -0.221 -22.686) 22.688 6.497 ( -1.201 1.201 -18.667) 18.744 9.370 ( 8.005 -8.005 5.732) 12.689 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 1.111 -1.111 3.463) 3.803 1.955 ( -1.954 1.954 15.901) 16.139 3.283 ( 2.514 -2.514 4.031) 5.374 3.895 ( 0.581 -0.581 3.590) 3.683 3.934 ( -4.110 4.110 14.976) 16.065 4.893 ( 3.069 -3.069 -22.082) 22.504 6.161 ( -2.063 2.063 -22.935) 23.120 6.318 ( -1.922 1.922 -18.585) 18.783 9.300 ( 5.406 -5.406 8.303) 11.286 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 2.121 -2.121 1.863) 3.532 2.169 ( 1.281 -1.281 19.277) 19.362 3.217 ( 3.089 -3.089 -1.889) 4.759 3.875 ( 4.320 -4.320 0.840) 6.168 4.173 ( -1.243 1.243 15.150) 15.252 4.657 ( -1.929 1.929 -14.716) 14.967 6.018 ( -6.891 6.891 -19.240) 21.567 6.185 ( -4.394 4.394 -16.250) 17.397 9.294 ( 4.246 -4.246 8.863) 10.706 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 2.761 -2.761 1.010) 4.033 2.290 ( 7.751 -7.751 18.531) 21.531 3.153 ( -0.364 0.364 -2.954) 2.999 3.697 ( 8.151 -8.151 -5.625) 12.827 4.309 ( 2.997 -2.997 11.932) 12.662 4.690 ( -10.314 10.314 -4.839) 15.368 6.049 ( -12.226 12.226 -13.253) 21.785 6.173 ( -8.538 8.538 -11.261) 16.511 9.287 ( 4.986 -4.986 7.670) 10.419 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 3.475 -3.475 0.392) 4.929 2.234 ( 12.285 -12.285 12.583) 21.452 3.140 ( -0.010 0.010 -2.375) 2.375 3.438 ( 6.998 -6.998 -7.715) 12.548 4.319 ( 5.396 -5.396 7.672) 10.821 4.962 ( -15.042 15.042 -0.125) 21.273 6.273 ( -16.748 16.748 -5.693) 24.360 6.309 ( -11.576 11.576 -5.847) 17.383 9.237 ( 5.790 -5.790 5.355) 9.784 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 4.478 -4.478 -0.068) 6.333 2.040 ( 13.671 -13.671 5.713) 20.160 3.059 ( 5.266 -5.266 -2.281) 7.789 3.242 ( 3.274 -3.274 -5.190) 6.955 4.259 ( 5.369 -5.369 3.824) 8.501 5.335 ( -17.399 17.399 0.577) 24.613 6.540 ( -12.223 12.223 -2.042) 17.406 6.632 ( -16.409 16.409 -0.324) 23.209 9.165 ( 3.802 -3.802 2.636) 5.988 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 5.517 -5.517 0.000) 7.802 1.756 ( 13.994 -13.994 0.000) 19.791 2.858 ( 10.964 -10.964 0.000) 15.506 3.179 ( -0.176 0.176 0.000) 0.249 4.165 ( 4.938 -4.938 0.000) 6.983 5.753 ( -18.937 18.937 0.000) 26.781 6.797 ( -11.194 11.194 0.000) 15.830 6.932 ( -9.154 9.154 0.000) 12.946 9.159 ( -2.380 2.380 0.000) 3.366 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 -0.000 11.249) 11.249 1.404 ( 0.000 -0.000 11.249) 11.249 2.968 ( 0.000 -0.000 23.628) 23.628 3.381 ( 0.000 -0.000 6.257) 6.257 3.381 ( 0.000 -0.000 6.257) 6.257 5.884 ( -0.000 0.000 -34.712) 34.712 6.651 ( -0.000 0.000 -18.351) 18.351 6.651 ( -0.000 0.000 -18.351) 18.351 9.751 ( 0.000 -0.000 1.300) 1.300 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -0.716 0.716 8.521) 8.581 1.558 ( -3.225 3.225 9.237) 10.302 3.201 ( 0.884 -0.884 19.554) 19.594 3.502 ( -2.441 2.441 10.463) 11.018 3.560 ( -6.530 6.530 9.392) 13.171 5.446 ( 2.616 -2.616 -35.787) 35.978 6.429 ( 0.366 -0.366 -20.809) 20.816 6.443 ( -0.825 0.825 -20.057) 20.091 9.707 ( 4.981 -4.981 1.783) 7.266 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -0.314 0.314 5.402) 5.420 1.758 ( -5.423 5.423 9.031) 11.848 3.371 ( 1.464 -1.464 14.371) 14.519 3.725 ( -4.355 4.355 14.861) 16.087 3.811 ( -4.806 4.806 9.473) 11.660 5.001 ( 1.685 -1.685 -32.313) 32.401 6.158 ( 1.191 -1.191 -23.749) 23.808 6.236 ( -1.606 1.606 -21.240) 21.361 9.596 ( 6.818 -6.818 3.580) 10.285 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.686 -0.686 2.905) 3.063 2.010 ( -6.695 6.695 11.376) 14.801 3.430 ( 4.647 -4.647 7.076) 9.656 3.959 ( -0.269 0.269 6.813) 6.824 4.019 ( -4.781 4.781 17.855) 19.093 4.668 ( -0.216 0.216 -23.582) 23.584 5.861 ( -0.065 0.065 -24.647) 24.647 6.039 ( -2.488 2.488 -21.420) 21.707 9.504 ( 5.537 -5.537 5.555) 9.600 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 1.641 -1.641 1.439) 2.731 2.312 ( -6.338 6.338 15.090) 17.551 3.324 ( 7.443 -7.443 0.070) 10.527 4.001 ( 2.749 -2.749 5.369) 6.629 4.315 ( -2.751 2.751 17.818) 18.238 4.448 ( -0.404 0.404 -16.487) 16.497 5.649 ( -4.864 4.864 -20.977) 22.076 5.881 ( -4.514 4.514 -19.451) 20.471 9.470 ( 3.708 -3.708 6.232) 8.145 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 2.320 -2.320 0.727) 3.361 2.598 ( -0.928 0.928 17.691) 17.740 3.142 ( 4.996 -4.996 -4.821) 8.553 3.882 ( 10.800 -10.800 -0.420) 15.280 4.404 ( -8.839 8.839 -7.228) 14.439 4.507 ( 1.901 -1.901 13.088) 13.361 5.625 ( -10.623 10.623 -14.027) 20.554 5.836 ( -8.668 8.668 -13.456) 18.202 9.458 ( 3.544 -3.544 5.218) 7.235 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 2.909 -2.909 0.308) 4.125 2.644 ( 11.983 -11.983 10.745) 20.066 3.072 ( -3.370 3.370 -3.679) 6.021 3.590 ( 11.556 -11.556 -2.964) 16.609 4.522 ( 5.622 -5.622 5.605) 9.728 4.628 ( -13.657 13.657 -1.120) 19.346 5.818 ( -16.361 16.361 -5.874) 23.872 5.973 ( -12.239 12.239 -5.283) 18.096 9.410 ( 4.952 -4.952 2.901) 7.581 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 3.658 -3.658 0.000) 5.173 2.392 ( 14.096 -14.096 0.000) 19.934 3.107 ( -0.051 0.051 0.000) 0.072 3.342 ( 8.079 -8.079 0.000) 11.426 4.413 ( 6.165 -6.165 0.000) 8.719 4.959 ( -15.838 15.838 0.000) 22.399 6.206 ( -19.588 19.588 0.000) 27.702 6.237 ( -13.072 13.072 0.000) 18.487 9.300 ( 5.974 -5.974 0.000) 8.449 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.000 -0.000 6.535) 6.535 1.606 ( 0.000 -0.000 6.535) 6.535 3.431 ( 0.000 -0.000 17.209) 17.209 3.613 ( 0.000 -0.000 14.296) 14.296 3.613 ( 0.000 -0.000 14.296) 14.296 5.049 ( -0.000 0.000 -38.078) 38.078 6.195 ( -0.000 0.000 -21.819) 21.819 6.195 ( -0.000 0.000 -21.819) 21.819 9.778 ( 0.000 -0.000 1.066) 1.066 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.108 0.108 4.216) 4.219 1.720 ( -4.417 4.417 5.243) 8.155 3.577 ( 2.151 -2.151 13.667) 14.002 3.827 ( -2.729 2.729 17.956) 18.366 3.849 ( -3.782 3.782 15.642) 16.531 4.627 ( -0.456 0.456 -34.917) 34.923 5.923 ( 1.431 -1.431 -23.593) 23.680 5.953 ( -1.110 1.110 -23.016) 23.070 9.745 ( 3.710 -3.710 1.525) 5.464 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.392 -0.392 2.253) 2.320 1.930 ( -8.477 8.477 6.238) 13.514 3.630 ( 4.823 -4.823 8.237) 10.694 4.024 ( 0.129 -0.129 2.940) 2.945 4.129 ( -4.341 4.341 20.297) 21.205 4.374 ( -4.555 4.555 -15.023) 16.346 5.608 ( 1.863 -1.863 -24.340) 24.482 5.729 ( -2.384 2.384 -23.268) 23.511 9.668 ( 4.722 -4.722 2.634) 7.179 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 1.122 -1.122 1.006) 1.878 2.237 ( -11.078 11.078 8.103) 17.638 3.529 ( 8.662 -8.662 1.804) 12.382 4.007 ( -3.829 3.829 -6.475) 8.441 4.369 ( 3.267 -3.267 1.747) 4.939 4.455 ( -3.563 3.563 19.925) 20.552 5.340 ( -1.996 1.996 -20.147) 20.344 5.547 ( -4.390 4.390 -21.438) 22.319 9.605 ( 3.662 -3.662 3.148) 6.061 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 1.784 -1.784 0.367) 2.550 2.587 ( -11.265 11.265 7.509) 17.612 3.310 ( 10.930 -10.930 -0.731) 15.475 4.083 ( -4.733 4.733 -0.359) 6.703 4.203 ( 8.204 -8.204 -3.161) 12.026 4.686 ( 0.883 -0.883 12.497) 12.559 5.283 ( -7.605 7.605 -9.570) 14.397 5.486 ( -8.717 8.717 -13.019) 17.930 9.568 ( 2.657 -2.657 2.251) 4.380 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.343 -2.343 0.000) 3.314 2.879 ( -9.406 9.406 0.000) 13.303 3.022 ( 13.326 -13.326 0.000) 18.846 3.870 ( 13.882 -13.882 0.000) 19.632 4.327 ( -11.984 11.984 0.000) 16.948 4.680 ( 4.801 -4.801 0.000) 6.790 5.453 ( -12.149 12.149 0.000) 17.181 5.660 ( -11.980 11.980 0.000) 16.942 9.518 ( 3.223 -3.223 0.000) 4.559 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.000 -0.000 2.831) 2.831 1.708 ( 0.000 -0.000 2.831) 2.831 3.744 ( 0.000 -0.000 10.421) 10.421 4.015 ( 0.000 -0.000 20.821) 20.821 4.015 ( 0.000 -0.000 20.821) 20.821 4.227 ( -0.000 0.000 -32.687) 32.687 5.672 ( -0.000 0.000 -24.229) 24.229 5.672 ( -0.000 0.000 -24.229) 24.229 9.798 ( 0.000 -0.000 0.687) 0.687 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.214 -0.214 1.529) 1.559 1.805 ( -6.111 6.111 2.461) 8.986 3.808 ( 3.165 -3.165 5.906) 7.410 3.901 ( -0.587 0.587 -21.189) 21.205 4.292 ( -2.471 2.471 22.569) 22.838 4.309 ( -3.455 3.455 19.456) 20.060 5.374 ( 1.592 -1.592 -24.678) 24.781 5.412 ( -1.593 1.593 -24.519) 24.622 9.773 ( 2.700 -2.700 0.835) 3.908 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 0.682 -0.682 0.571) 1.121 2.035 ( -11.219 11.219 2.683) 16.091 3.689 ( 3.468 -3.468 -5.031) 7.026 3.830 ( -1.233 1.233 -2.932) 3.411 4.556 ( 2.186 -2.186 17.016) 17.294 4.613 ( -2.973 2.973 21.277) 21.689 5.082 ( -0.805 0.805 -21.027) 21.058 5.204 ( -3.982 3.982 -22.130) 22.836 9.709 ( 3.512 -3.512 0.938) 5.054 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 1.233 -1.233 0.000) 1.744 2.338 ( -13.247 13.247 0.000) 18.734 3.537 ( 8.493 -8.493 0.000) 12.011 3.891 ( -6.426 6.426 0.000) 9.088 4.476 ( 11.485 -11.485 0.000) 16.243 4.796 ( 0.333 -0.333 0.000) 0.472 5.062 ( -6.696 6.696 0.000) 9.470 5.189 ( -8.456 8.456 0.000) 11.959 9.641 ( 2.980 -2.980 0.000) 4.215 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 0.000 -0.000 0.740) 0.740 1.746 ( 0.000 -0.000 0.740) 0.740 3.675 ( -0.000 0.000 -13.703) 13.703 3.902 ( 0.000 -0.000 3.485) 3.485 4.528 ( 0.000 -0.000 23.733) 23.733 4.528 ( 0.000 -0.000 23.733) 23.733 5.113 ( -0.000 0.000 -24.641) 24.641 5.113 ( -0.000 0.000 -24.641) 24.641 9.809 ( 0.000 -0.000 0.236) 0.236 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.309 -0.309 0.000) 0.437 1.833 ( -7.059 7.059 0.000) 9.983 3.617 ( -1.721 1.721 0.000) 2.434 3.888 ( 2.783 -2.783 0.000) 3.936 4.761 ( -0.998 0.998 0.000) 1.411 4.797 ( -4.047 4.047 0.000) 5.724 4.840 ( 4.164 -4.164 0.000) 5.889 4.922 ( -3.095 3.095 0.000) 4.377 9.782 ( 2.333 -2.333 0.000) 3.300 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 6.080 12.745) 14.121 0.867 ( 0.000 9.267 15.022) 17.650 1.779 ( 0.000 11.933 29.229) 31.571 3.319 ( -0.000 -2.024 -2.346) 3.098 3.624 ( 0.000 18.051 -2.031) 18.165 6.945 ( -0.000 -11.844 -17.880) 21.447 7.178 ( -0.000 -6.787 -5.008) 8.435 7.304 ( -0.000 -0.783 -9.180) 9.213 9.636 ( -0.000 -5.274 -2.316) 5.760 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -2.180 3.901 11.068) 11.936 1.150 ( 0.111 10.460 14.051) 17.517 2.252 ( -4.815 12.471 23.952) 27.430 3.317 ( -8.164 -3.059 -2.091) 8.966 3.795 ( 1.864 15.872 -0.752) 15.999 6.522 ( 8.054 -14.002 -18.845) 24.820 7.095 ( -2.828 -2.201 -6.507) 7.429 7.164 ( 0.698 -2.574 -11.139) 11.454 9.487 ( 4.015 -10.215 -4.067) 11.705 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -2.869 1.728 9.490) 10.064 1.402 ( 3.569 10.367 12.908) 16.936 2.689 ( -6.827 10.509 17.741) 21.721 3.374 ( -11.569 -3.771 -0.848) 12.198 3.912 ( 5.017 11.437 0.948) 12.525 6.060 ( 7.064 -13.634 -19.589) 24.890 6.984 ( -0.051 -4.097 -12.616) 13.264 7.008 ( 0.186 -1.105 -9.708) 9.773 9.258 ( 6.671 -10.770 -2.425) 12.898 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -2.397 -0.018 7.802) 8.162 1.591 ( 7.551 9.278 11.931) 16.895 3.021 ( -5.639 6.314 10.644) 13.600 3.475 ( -12.756 -3.583 1.965) 13.395 3.970 ( 7.520 8.392 2.528) 11.549 5.614 ( 5.962 -12.454 -19.945) 24.258 6.786 ( -1.181 -5.093 -13.912) 14.862 6.842 ( 1.012 -3.757 -13.102) 13.667 9.082 ( 6.789 -5.938 2.590) 9.383 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.958 -0.970 5.766) 5.924 1.713 ( 10.810 6.960 11.989) 17.580 3.187 ( -2.450 1.183 3.238) 4.229 3.624 ( -11.966 -2.259 4.694) 13.051 4.000 ( 8.451 6.812 3.743) 11.482 5.210 ( 4.046 -9.789 -17.589) 20.533 6.592 ( -2.853 -3.762 -14.608) 15.352 6.640 ( -2.501 -5.720 -12.798) 14.239 9.025 ( 6.542 -1.144 6.570) 9.342 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 1.140 -0.572 3.456) 3.684 1.777 ( 12.696 2.754 12.903) 18.310 3.209 ( -0.780 -0.693 -0.738) 1.278 3.767 ( -6.737 -0.826 2.706) 7.307 4.013 ( 8.032 3.200 4.872) 9.924 4.948 ( -2.473 -3.900 -11.411) 12.310 6.465 ( -7.212 -1.135 -12.029) 14.071 6.507 ( -6.371 -2.927 -10.021) 12.230 9.029 ( 7.068 0.167 7.609) 10.387 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 2.244 12.935) 13.128 1.204 ( 0.000 8.149 14.352) 16.504 2.418 ( 0.000 5.319 26.621) 27.147 3.286 ( -0.000 -2.278 0.063) 2.279 3.579 ( 0.000 19.134 -0.753) 19.149 6.453 ( -0.000 -10.774 -25.570) 27.747 7.002 ( -0.000 -0.882 -11.260) 11.295 7.034 ( -0.000 0.050 -14.511) 14.511 9.605 ( -0.000 -9.665 -0.156) 9.666 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -2.022 0.620 10.883) 11.086 1.461 ( 1.057 10.081 13.037) 16.514 2.767 ( -2.396 5.526 21.106) 21.949 3.314 ( -7.479 -3.382 2.491) 8.578 3.790 ( 1.737 17.789 1.581) 17.943 6.002 ( 3.456 -11.564 -26.734) 29.332 6.848 ( -0.039 -1.520 -16.433) 16.503 6.868 ( -0.311 1.115 -14.442) 14.488 9.452 ( 4.353 -12.447 1.035) 13.227 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -2.464 -0.948 8.661) 9.054 1.691 ( 4.263 10.269 12.365) 16.629 3.055 ( -3.076 3.466 14.206) 14.943 3.427 ( -11.427 -4.256 5.941) 13.564 3.958 ( 5.830 13.437 3.999) 15.183 5.537 ( 3.639 -10.064 -25.885) 28.010 6.630 ( -0.801 -2.583 -18.785) 18.978 6.693 ( -0.345 -0.519 -17.714) 17.725 9.290 ( 6.057 -9.736 4.502) 12.318 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -1.186 -1.782 6.102) 6.467 1.880 ( 7.005 8.714 13.649) 17.643 3.213 ( -1.096 -0.652 6.104) 6.236 3.600 ( -12.204 -4.354 8.669) 15.590 4.060 ( 9.148 10.200 6.176) 15.029 5.121 ( 2.755 -7.802 -22.657) 24.120 6.391 ( -2.108 -1.785 -20.736) 20.919 6.485 ( -3.057 -3.070 -17.560) 18.086 9.212 ( 5.738 -4.658 7.660) 10.644 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 1.095 -1.585 3.640) 4.118 2.038 ( 9.072 4.564 16.463) 19.343 3.217 ( 0.601 -2.859 -0.416) 2.951 3.764 ( -7.001 -3.521 6.450) 10.150 4.135 ( 8.812 6.166 8.891) 13.954 4.811 ( -0.958 -3.776 -16.841) 17.286 6.208 ( -6.580 1.399 -18.439) 19.628 6.317 ( -6.479 -2.142 -15.498) 16.933 9.208 ( 5.561 -2.108 8.639) 10.488 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 3.204 -0.922 1.791) 3.785 2.127 ( 11.552 -2.869 17.115) 20.847 3.179 ( -0.626 0.051 -1.860) 1.963 3.763 ( 4.484 -3.314 -3.039) 6.350 4.203 ( 5.715 -0.266 11.123) 12.508 4.726 ( -9.620 3.729 -7.521) 12.768 6.171 ( -11.986 5.478 -13.330) 18.745 6.256 ( -10.572 2.232 -11.648) 15.888 9.213 ( 6.261 -2.346 7.963) 10.398 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 4.900 -0.671 0.439) 4.965 2.092 ( 12.679 -9.465 13.813) 21.004 3.181 ( 0.604 1.752 -1.645) 2.478 3.571 ( 8.419 -2.284 -9.179) 12.663 4.226 ( 5.930 -4.877 9.655) 12.336 4.922 ( -17.013 9.718 -0.299) 19.595 6.299 ( -16.881 7.684 -6.745) 19.736 6.347 ( -13.996 7.736 -7.180) 17.529 9.190 ( 7.066 -2.512 6.495) 9.921 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 6.492 -1.182 -0.496) 6.617 1.952 ( 12.680 -12.353 8.939) 19.831 3.120 ( 6.687 -1.962 -2.944) 7.566 3.363 ( 6.186 0.344 -9.536) 11.372 4.187 ( 5.225 -7.128 7.000) 11.274 5.278 ( -20.720 12.756 1.653) 24.388 6.521 ( -16.043 7.142 -2.981) 17.812 6.590 ( -18.203 9.622 -1.388) 20.636 9.162 ( 6.201 0.645 4.773) 7.852 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 8.093 -2.089 -0.759) 8.392 1.731 ( 13.223 -13.249 3.749) 19.091 2.916 ( 13.789 -6.987 -2.835) 15.716 3.241 ( 2.409 2.372 -6.236) 7.093 4.107 ( 3.166 -9.536 3.570) 10.663 5.700 ( -22.498 14.834 1.755) 27.006 6.756 ( -15.035 6.791 -0.948) 16.524 6.863 ( -14.754 3.686 0.627) 15.220 9.200 ( 2.131 7.507 2.930) 8.335 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 9.633 -3.007 -0.000) 10.091 1.448 ( 13.930 -12.764 -0.000) 18.894 2.607 ( 19.670 -10.565 -0.000) 22.328 3.222 ( -0.246 2.971 -0.000) 2.981 3.976 ( 0.836 -13.234 0.000) 13.260 6.147 ( -22.871 15.773 0.000) 27.782 6.982 ( -13.434 5.091 0.000) 14.367 7.005 ( -7.955 -0.507 0.000) 7.972 9.339 ( -2.553 12.001 -0.000) 12.269 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 0.222 10.421) 10.423 1.499 ( 0.000 8.042 11.393) 13.946 2.967 ( 0.000 0.984 21.639) 21.661 3.350 ( 0.000 -2.545 6.113) 6.621 3.627 ( 0.000 18.047 5.509) 18.869 5.794 ( -0.000 -7.443 -32.360) 33.205 6.656 ( -0.000 -0.137 -18.784) 18.784 6.664 ( -0.000 1.174 -18.286) 18.324 9.628 ( -0.000 -10.102 1.933) 10.285 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -1.590 -0.744 7.951) 8.143 1.725 ( 0.558 10.650 10.065) 14.664 3.192 ( -0.298 0.030 16.294) 16.296 3.452 ( -7.561 -3.666 10.010) 13.070 3.897 ( 2.907 17.318 7.980) 19.288 5.337 ( 1.450 -6.682 -31.311) 32.049 6.418 ( 0.703 -1.066 -21.506) 21.544 6.462 ( -1.441 0.567 -20.555) 20.613 9.514 ( 3.704 -10.626 3.843) 11.891 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -0.977 -1.351 5.426) 5.676 1.956 ( 1.351 11.302 11.089) 15.891 3.322 ( 0.977 -3.160 9.282) 9.854 3.643 ( -10.490 -4.659 12.672) 17.097 4.110 ( 7.766 13.634 9.397) 18.289 4.932 ( 0.328 -4.521 -26.435) 26.821 6.138 ( 0.249 -0.925 -23.886) 23.905 6.252 ( -3.412 -0.825 -20.751) 21.045 9.418 ( 4.331 -7.450 6.032) 10.519 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 1.004 -1.384 3.194) 3.623 2.204 ( 1.901 9.632 14.662) 17.646 3.298 ( 3.599 -6.593 1.609) 7.682 3.834 ( -6.577 -4.505 11.103) 13.668 4.263 ( 8.148 9.301 11.579) 16.940 4.632 ( -0.939 -3.010 -19.658) 19.909 5.893 ( -3.650 2.247 -22.079) 22.491 6.064 ( -5.924 -0.654 -19.363) 20.260 9.385 ( 3.452 -4.246 6.969) 8.861 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 2.869 -1.169 1.682) 3.525 2.435 ( 5.026 3.136 17.953) 18.905 3.175 ( 2.412 -4.534 -3.162) 6.031 3.878 ( 5.842 -5.878 3.298) 8.920 4.390 ( 4.993 1.711 11.886) 13.005 4.487 ( -6.887 3.303 -10.409) 12.911 5.800 ( -9.132 7.567 -16.515) 20.332 5.959 ( -10.026 2.316 -15.487) 18.594 9.384 ( 3.272 -3.451 6.419) 7.989 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 4.183 -1.131 0.731) 4.394 2.500 ( 11.096 -9.280 14.467) 20.458 3.126 ( -1.134 3.091 -2.797) 4.320 3.669 ( 12.852 -6.998 -4.214) 15.228 4.452 ( 6.327 -3.060 9.533) 11.844 4.613 ( -15.113 8.948 -2.849) 17.792 5.901 ( -14.924 12.310 -9.533) 21.567 6.012 ( -14.479 6.823 -9.008) 18.367 9.363 ( 4.510 -4.153 4.812) 7.794 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 5.318 -1.469 0.126) 5.519 2.338 ( 12.531 -14.464 6.472) 20.202 3.146 ( 2.355 2.702 -1.068) 3.740 3.408 ( 11.363 -4.405 -4.274) 12.915 4.398 ( 7.390 -5.704 4.465) 10.348 4.917 ( -19.331 11.691 -0.225) 22.592 6.191 ( -20.047 13.741 -2.338) 24.416 6.216 ( -16.754 9.995 -3.646) 19.847 9.297 ( 6.189 -3.651 2.542) 7.622 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 6.632 -1.941 -0.000) 6.911 2.063 ( 12.812 -14.692 0.000) 19.493 3.081 ( 8.416 -2.254 -0.000) 8.712 3.247 ( 6.852 -0.709 -0.000) 6.889 4.273 ( 5.838 -7.239 0.000) 9.300 5.293 ( -21.637 13.637 0.000) 25.576 6.483 ( -16.367 8.498 0.000) 18.442 6.577 ( -20.682 11.214 0.000) 23.527 9.218 ( 5.961 0.636 -0.000) 5.995 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 0.000 -0.447 6.431) 6.446 1.709 ( 0.000 8.782 7.161) 11.331 3.392 ( 0.000 -2.211 15.978) 16.130 3.579 ( 0.000 -2.725 14.089) 14.350 3.833 ( 0.000 16.168 12.524) 20.452 5.018 ( -0.000 -2.734 -35.268) 35.374 6.191 ( -0.000 -0.529 -22.092) 22.099 6.197 ( -0.000 0.174 -22.439) 22.439 9.679 ( -0.000 -8.074 2.328) 8.402 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -0.413 -0.660 4.431) 4.499 1.917 ( -1.758 12.274 7.052) 14.264 3.501 ( 1.604 -4.695 10.903) 11.979 3.758 ( -6.226 -3.824 16.209) 17.779 4.141 ( 4.653 15.305 12.984) 20.603 4.634 ( -1.857 -0.345 -28.940) 29.002 5.894 ( 2.658 -1.149 -24.127) 24.300 5.968 ( -3.459 0.039 -22.767) 23.028 9.601 ( 2.456 -8.023 3.507) 9.094 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.018 -0.654 2.577) 2.847 2.190 ( -3.946 13.783 9.372) 17.128 3.475 ( 5.244 -8.696 4.327) 11.038 3.949 ( -4.904 -3.038 11.245) 12.638 4.329 ( 1.483 7.388 1.260) 7.640 4.455 ( 1.414 3.431 -3.808) 5.317 5.599 ( 0.299 1.205 -22.744) 22.778 5.766 ( -5.243 0.672 -21.772) 22.404 9.538 ( 2.155 -6.003 4.249) 7.664 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 2.612 -0.675 1.272) 2.983 2.516 ( -4.773 12.698 11.867) 18.023 3.302 ( 7.789 -10.930 -0.736) 13.441 4.054 ( 0.665 -0.846 6.491) 6.580 4.268 ( -0.871 -2.326 -10.353) 10.646 4.564 ( 4.123 3.817 13.620) 14.733 5.451 ( -4.907 7.378 -15.432) 17.795 5.632 ( -8.795 2.924 -17.934) 20.187 9.510 ( 1.102 -4.400 3.850) 5.950 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 3.689 -0.865 0.482) 3.819 2.807 ( 0.302 4.207 13.655) 14.292 3.067 ( 5.225 -6.873 -6.655) 10.901 3.911 ( 16.155 -9.791 0.053) 18.890 4.314 ( -13.661 8.227 -3.403) 16.306 4.650 ( 5.370 -2.130 7.531) 9.491 5.520 ( -9.321 12.391 -6.941) 16.988 5.667 ( -14.494 7.084 -8.449) 18.211 9.485 ( 1.465 -4.327 2.319) 5.123 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 4.445 -1.208 -0.000) 4.606 2.692 ( 12.325 -15.615 0.000) 19.893 3.078 ( -2.432 7.929 -0.000) 8.294 3.614 ( 15.599 -8.346 -0.000) 17.691 4.572 ( 7.725 -4.640 -0.000) 9.011 4.582 ( -17.152 10.285 0.000) 19.999 5.785 ( -15.970 15.668 0.000) 22.372 5.899 ( -16.629 9.090 0.000) 18.952 9.418 ( 3.683 -4.799 0.000) 6.049 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.000 -0.152 3.102) 3.106 1.831 ( 0.000 10.391 3.901) 11.099 3.686 ( 0.000 -4.678 9.852) 10.906 3.952 ( 0.000 -4.009 14.597) 15.137 4.180 ( 0.000 12.691 17.832) 21.887 4.282 ( -0.000 3.361 -24.138) 24.371 5.663 ( -0.000 -0.780 -24.380) 24.392 5.670 ( -0.000 -0.076 -23.792) 23.792 9.725 ( -0.000 -6.012 1.638) 6.231 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.966 0.041 1.854) 2.091 2.049 ( -4.812 14.657 4.511) 16.072 3.679 ( 4.137 -7.993 4.484) 10.056 3.922 ( -2.797 1.430 -12.514) 12.902 4.307 ( -3.112 0.061 15.094) 15.412 4.504 ( 2.549 10.454 16.250) 19.490 5.351 ( 2.257 -0.216 -23.554) 23.662 5.446 ( -4.149 1.493 -22.918) 23.339 9.664 ( 1.366 -6.362 1.906) 6.781 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 2.292 -0.006 0.737) 2.408 2.356 ( -8.301 16.362 4.437) 18.876 3.525 ( 7.910 -10.461 0.485) 13.124 3.911 ( -7.468 5.122 -6.444) 11.115 4.437 ( 8.127 -6.712 10.952) 15.200 4.711 ( 2.751 3.402 12.509) 13.252 5.170 ( -4.114 6.626 -12.066) 14.367 5.296 ( -6.681 4.287 -18.347) 19.991 9.604 ( 0.708 -5.429 1.480) 5.671 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 3.170 -0.374 -0.000) 3.192 2.668 ( -8.738 15.314 -0.000) 17.632 3.288 ( 10.188 -13.315 0.000) 16.766 4.055 ( -11.087 7.565 0.000) 13.422 4.225 ( 16.568 -10.423 -0.000) 19.574 4.771 ( 2.814 -1.466 -0.000) 3.173 5.276 ( -3.576 11.211 -0.000) 11.767 5.361 ( -14.301 6.697 0.000) 15.791 9.554 ( 0.132 -4.525 0.000) 4.527 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 0.000 0.317 0.895) 0.949 1.893 ( -0.000 12.218 1.470) 12.306 3.709 ( -0.000 2.889 -12.287) 12.622 3.835 ( -0.000 -5.842 3.273) 6.696 4.527 ( 0.000 -0.191 23.536) 23.537 4.627 ( 0.000 7.638 21.301) 22.629 5.100 ( -0.000 -1.037 -24.988) 25.010 5.135 ( 0.000 2.237 -23.225) 23.332 9.751 ( 0.000 -4.884 0.572) 4.918 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 1.563 0.406 -0.000) 1.615 2.105 ( -6.308 16.032 -0.000) 17.228 3.668 ( 2.978 -0.071 -0.000) 2.979 3.785 ( -2.605 -3.779 0.000) 4.590 4.732 ( 10.781 -5.284 -0.000) 12.006 4.780 ( -1.072 0.959 0.000) 1.438 4.982 ( -9.644 2.189 0.000) 9.890 4.985 ( -0.950 11.292 -0.000) 11.332 9.685 ( 0.946 -5.826 0.000) 5.903 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.000 0.221 8.945) 8.947 1.744 ( 0.000 13.003 11.905) 17.630 3.017 ( 0.000 3.003 16.235) 16.510 3.281 ( 0.000 -2.958 6.082) 6.763 4.030 ( 0.000 15.028 4.910) 15.810 5.576 ( -0.000 -11.344 -27.363) 29.622 6.619 ( -0.000 -3.573 -18.421) 18.764 6.690 ( -0.000 -0.090 -19.214) 19.214 9.363 ( -0.000 -11.138 3.901) 11.802 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -0.586 -0.220 7.135) 7.163 2.011 ( 3.453 14.045 11.301) 18.355 3.186 ( -0.841 -0.860 9.886) 9.959 3.382 ( -5.605 -1.703 10.368) 11.908 4.224 ( 4.288 10.704 7.599) 13.810 5.154 ( 0.426 -9.324 -25.256) 26.926 6.358 ( -0.753 -4.520 -20.095) 20.611 6.429 ( -1.411 -4.910 -21.716) 22.309 9.310 ( 2.440 -5.551 6.229) 8.693 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.141 -0.509 5.384) 5.409 2.237 ( 7.403 12.827 12.560) 19.419 3.227 ( 0.327 -4.922 2.797) 5.671 3.586 ( -6.993 0.292 13.059) 14.816 4.345 ( 8.246 7.060 8.671) 13.893 4.798 ( -0.653 -7.199 -20.968) 22.179 6.091 ( -3.279 -3.959 -20.773) 21.399 6.170 ( -5.906 -6.623 -18.614) 20.621 9.316 ( 3.547 -0.970 6.452) 7.426 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 1.727 -0.275 3.576) 3.981 2.399 ( 11.705 6.291 14.353) 19.560 3.167 ( -0.308 -3.772 -1.718) 4.156 3.793 ( -1.569 1.081 10.115) 10.293 4.390 ( 10.061 2.087 8.189) 13.139 4.560 ( -5.115 -3.015 -13.948) 15.159 5.922 ( -9.434 -1.235 -15.633) 18.300 6.009 ( -10.687 -3.270 -15.503) 19.112 9.337 ( 4.388 0.198 5.447) 6.997 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.000 -0.669 6.403) 6.438 1.977 ( 0.000 14.265 8.712) 16.714 3.332 ( 0.000 -3.387 11.504) 11.992 3.513 ( 0.000 -2.442 14.241) 14.449 4.208 ( 0.000 14.603 10.563) 18.023 4.929 ( -0.000 -5.112 -29.068) 29.515 6.160 ( -0.000 -2.537 -21.930) 22.076 6.193 ( -0.000 -1.330 -23.432) 23.470 9.471 ( -0.000 -8.640 4.845) 9.906 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.130 -0.612 4.963) 5.003 2.243 ( 1.133 15.878 9.315) 18.444 3.361 ( 1.674 -7.553 5.682) 9.599 3.699 ( -3.719 -0.748 16.880) 17.301 4.436 ( 5.667 9.677 9.535) 14.720 4.595 ( -2.138 -3.196 -21.888) 22.223 5.863 ( 0.813 -2.022 -22.621) 22.726 5.940 ( -4.471 -3.161 -21.344) 22.035 9.440 ( 1.275 -5.014 4.758) 7.029 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 1.658 -0.420 3.359) 3.769 2.518 ( 2.341 14.174 11.964) 18.695 3.253 ( 3.907 -10.231 -0.175) 10.953 3.920 ( -1.025 0.671 15.175) 15.224 4.363 ( -3.790 -2.346 -15.944) 16.555 4.562 ( 8.315 4.181 9.548) 13.333 5.645 ( -4.779 2.126 -17.815) 18.567 5.747 ( -7.727 -2.725 -18.165) 19.927 9.433 ( 1.187 -2.670 3.787) 4.783 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 3.453 -0.137 1.757) 3.877 2.722 ( 7.983 0.954 13.441) 15.662 3.107 ( 0.116 -1.957 -3.648) 4.141 3.978 ( 13.193 -4.059 5.159) 14.736 4.292 ( -12.225 3.110 -7.831) 14.847 4.608 ( 6.858 0.051 9.154) 11.438 5.628 ( -9.478 6.786 -9.690) 15.159 5.673 ( -14.409 0.784 -13.094) 19.486 9.429 ( 1.491 -2.158 2.659) 3.735 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 4.833 -0.031 0.511) 4.860 2.605 ( 11.102 -15.370 5.307) 19.689 3.167 ( -0.297 9.167 0.212) 9.174 3.742 ( 17.574 -4.738 -1.754) 18.286 4.481 ( -18.415 6.207 -1.847) 19.521 4.587 ( 8.704 -3.785 5.511) 10.976 5.774 ( -16.061 7.645 -3.075) 18.052 5.811 ( -18.651 6.662 -5.738) 20.619 9.405 ( 3.104 -1.763 1.525) 3.882 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 5.916 -0.053 -0.000) 5.916 2.328 ( 10.606 -16.215 0.000) 19.376 3.231 ( 4.889 5.586 -0.000) 7.423 3.499 ( 15.209 -1.877 -0.000) 15.324 4.450 ( 9.525 -7.101 -0.000) 11.881 4.785 ( -22.703 7.626 0.000) 23.950 6.067 ( -20.130 5.735 0.000) 20.931 6.084 ( -21.347 9.263 0.000) 23.270 9.357 ( 5.354 0.676 -0.000) 5.396 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.000 -0.262 3.780) 3.789 2.145 ( -0.000 16.482 6.220) 17.617 3.538 ( -0.000 -8.391 6.804) 10.803 3.882 ( -0.000 -1.540 14.740) 14.820 4.336 ( 0.000 0.949 -18.734) 18.758 4.485 ( 0.000 12.130 13.409) 18.082 5.635 ( -0.000 -1.766 -24.249) 24.313 5.674 ( 0.000 0.360 -21.718) 21.721 9.563 ( 0.000 -7.256 3.129) 7.902 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 1.296 0.019 2.590) 2.896 2.429 ( -2.285 18.146 6.749) 19.495 3.451 ( 4.318 -12.105 2.365) 13.068 3.973 ( -3.729 3.194 -4.164) 6.438 4.287 ( 0.405 -1.934 9.168) 9.378 4.697 ( 5.336 5.566 10.225) 12.807 5.361 ( -3.468 0.599 -21.596) 21.881 5.489 ( -2.778 2.354 -17.182) 17.564 9.519 ( 0.025 -5.582 2.257) 6.021 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 3.051 0.127 1.144) 3.261 2.741 ( -3.666 16.821 6.302) 18.333 3.237 ( 7.492 -14.506 -0.806) 16.346 4.031 ( -10.393 4.750 -5.708) 12.773 4.283 ( 15.315 -6.097 7.999) 18.322 4.756 ( 4.338 1.005 6.501) 7.879 5.305 ( -14.492 3.849 -11.106) 18.659 5.419 ( -2.945 6.358 -8.524) 11.034 9.488 ( -0.662 -4.148 1.178) 4.362 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 4.219 0.016 -0.000) 4.219 2.945 ( 9.867 -16.803 0.000) 19.486 3.009 ( -3.291 14.426 -0.000) 14.797 4.018 ( 18.016 -7.479 -0.000) 19.507 4.214 ( -13.135 6.045 0.000) 14.459 4.739 ( 6.381 -1.515 -0.000) 6.559 5.492 ( -19.252 4.822 0.000) 19.847 5.520 ( -7.443 9.272 -0.000) 11.890 9.459 ( 0.175 -3.153 0.000) 3.158 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.000 0.407 1.277) 1.340 2.253 ( -0.000 18.587 2.882) 18.809 3.642 ( -0.000 -11.126 2.307) 11.362 3.797 ( 0.000 4.596 -9.303) 10.376 4.516 ( 0.000 -0.857 22.991) 23.007 4.795 ( 0.000 5.483 13.089) 14.191 5.072 ( -0.000 -1.212 -25.213) 25.242 5.236 ( 0.000 6.896 -16.033) 17.453 9.610 ( -0.000 -6.852 1.032) 6.930 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 1.897 0.429 -0.000) 1.945 2.514 ( -4.029 19.322 -0.000) 19.737 3.475 ( 5.691 -13.377 0.000) 14.537 3.841 ( -6.544 4.833 0.000) 8.135 4.608 ( 16.322 -5.355 -0.000) 17.178 4.807 ( 0.670 1.426 -0.000) 1.576 5.021 ( -15.225 1.224 0.000) 15.274 5.251 ( 0.206 10.973 -0.000) 10.975 9.544 ( -0.503 -5.963 0.000) 5.985 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 0.000 -0.208 4.342) 4.347 2.544 ( -0.000 18.191 8.443) 20.055 3.308 ( -0.000 -11.839 2.141) 12.031 3.897 ( 0.000 3.017 17.351) 17.611 4.316 ( 0.000 -2.771 -15.729) 15.971 4.677 ( 0.000 4.853 9.767) 10.907 5.581 ( -0.000 -3.112 -22.706) 22.918 5.658 ( 0.000 -2.776 -15.642) 15.887 9.445 ( -0.000 -2.426 2.458) 3.453 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 1.375 -0.063 3.105) 3.396 2.834 ( 1.937 16.273 8.625) 18.519 3.144 ( 2.255 -13.946 -1.435) 14.200 4.057 ( -5.351 3.171 -5.461) 8.278 4.230 ( 5.512 -2.051 11.867) 13.244 4.761 ( 5.747 0.813 6.029) 8.369 5.357 ( -9.822 -1.128 -19.605) 21.957 5.515 ( -2.474 -1.252 -7.908) 8.380 9.444 ( 0.140 -0.654 0.674) 0.950 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 0.000 0.213 1.681) 1.695 2.694 ( -0.000 19.697 4.050) 20.109 3.338 ( -0.000 -15.536 0.594) 15.547 3.896 ( 0.000 3.467 -7.495) 8.258 4.494 ( 0.000 -0.692 22.222) 22.233 4.855 ( 0.000 0.404 4.965) 4.981 5.051 ( 0.000 -0.646 -23.607) 23.615 5.398 ( -0.000 5.556 -6.646) 8.663 9.477 ( -0.000 -4.098 0.592) 4.141 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 1.913 0.142 -0.000) 1.918 2.949 ( -1.603 18.573 -0.000) 18.642 3.121 ( 4.848 -17.622 0.000) 18.276 3.922 ( -7.195 1.502 0.000) 7.351 4.511 ( 20.499 -2.683 -0.000) 20.673 4.840 ( 2.321 1.306 -0.000) 2.663 5.040 ( -19.961 0.525 0.000) 19.967 5.426 ( -1.593 3.550 -0.000) 3.891 9.449 ( -0.504 -1.783 0.000) 1.853 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30375 10.0 1911.695 1911.695 1911.695 -0.000 -0.000 0.000 3/30375 20.0 184.951 184.951 184.951 -0.000 -0.000 0.000 3/30375 30.0 49.375 49.375 49.375 -0.000 -0.000 0.000 3/30375 40.0 22.765 22.765 22.765 -0.000 -0.000 0.000 3/30375 50.0 13.921 13.921 13.921 -0.000 -0.000 0.000 3/30375 60.0 9.916 9.916 9.916 -0.000 -0.000 0.000 3/30375 70.0 7.714 7.714 7.714 -0.000 -0.000 0.000 3/30375 80.0 6.337 6.337 6.337 -0.000 -0.000 0.000 3/30375 90.0 5.398 5.398 5.398 -0.000 -0.000 0.000 3/30375 100.0 4.714 4.714 4.714 -0.000 -0.000 0.000 3/30375 110.0 4.193 4.193 4.193 -0.000 -0.000 0.000 3/30375 120.0 3.781 3.781 3.781 -0.000 -0.000 0.000 3/30375 130.0 3.447 3.447 3.447 -0.000 -0.000 0.000 3/30375 140.0 3.170 3.170 3.170 -0.000 -0.000 0.000 3/30375 150.0 2.935 2.935 2.935 -0.000 -0.000 0.000 3/30375 160.0 2.735 2.735 2.735 -0.000 -0.000 0.000 3/30375 170.0 2.561 2.561 2.561 -0.000 -0.000 0.000 3/30375 180.0 2.408 2.408 2.408 -0.000 -0.000 0.000 3/30375 190.0 2.273 2.273 2.273 -0.000 -0.000 0.000 3/30375 200.0 2.153 2.153 2.153 -0.000 -0.000 0.000 3/30375 210.0 2.045 2.045 2.045 -0.000 -0.000 0.000 3/30375 220.0 1.948 1.948 1.948 -0.000 -0.000 0.000 3/30375 230.0 1.860 1.860 1.860 -0.000 -0.000 0.000 3/30375 240.0 1.779 1.779 1.779 -0.000 -0.000 0.000 3/30375 250.0 1.706 1.706 1.706 -0.000 -0.000 0.000 3/30375 260.0 1.638 1.638 1.638 -0.000 -0.000 0.000 3/30375 270.0 1.575 1.575 1.575 -0.000 -0.000 0.000 3/30375 280.0 1.517 1.517 1.517 -0.000 -0.000 0.000 3/30375 290.0 1.464 1.464 1.464 -0.000 -0.000 0.000 3/30375 300.0 1.414 1.414 1.414 -0.000 -0.000 0.000 3/30375 310.0 1.367 1.367 1.367 -0.000 -0.000 0.000 3/30375 320.0 1.324 1.324 1.324 -0.000 -0.000 0.000 3/30375 330.0 1.283 1.283 1.283 -0.000 -0.000 0.000 3/30375 340.0 1.244 1.244 1.244 -0.000 -0.000 0.000 3/30375 350.0 1.208 1.208 1.208 -0.000 -0.000 0.000 3/30375 360.0 1.174 1.174 1.174 -0.000 -0.000 0.000 3/30375 370.0 1.142 1.142 1.142 -0.000 -0.000 0.000 3/30375 380.0 1.111 1.111 1.111 -0.000 -0.000 0.000 3/30375 390.0 1.082 1.082 1.082 -0.000 -0.000 0.000 3/30375 400.0 1.055 1.055 1.055 -0.000 -0.000 0.000 3/30375 410.0 1.029 1.029 1.029 -0.000 -0.000 0.000 3/30375 420.0 1.004 1.004 1.004 -0.000 -0.000 0.000 3/30375 430.0 0.981 0.981 0.981 -0.000 -0.000 0.000 3/30375 440.0 0.958 0.958 0.958 -0.000 -0.000 0.000 3/30375 450.0 0.937 0.937 0.937 -0.000 -0.000 0.000 3/30375 460.0 0.916 0.916 0.916 -0.000 -0.000 0.000 3/30375 470.0 0.896 0.896 0.896 -0.000 -0.000 0.000 3/30375 480.0 0.877 0.877 0.877 -0.000 -0.000 0.000 3/30375 490.0 0.859 0.859 0.859 -0.000 -0.000 0.000 3/30375 500.0 0.842 0.842 0.842 -0.000 -0.000 0.000 3/30375 510.0 0.825 0.825 0.825 -0.000 -0.000 0.000 3/30375 520.0 0.809 0.809 0.809 -0.000 -0.000 0.000 3/30375 530.0 0.794 0.794 0.794 -0.000 -0.000 0.000 3/30375 540.0 0.779 0.779 0.779 -0.000 -0.000 0.000 3/30375 550.0 0.765 0.765 0.765 -0.000 -0.000 0.000 3/30375 560.0 0.751 0.751 0.751 -0.000 -0.000 0.000 3/30375 570.0 0.738 0.738 0.738 -0.000 -0.000 0.000 3/30375 580.0 0.725 0.725 0.725 -0.000 -0.000 0.000 3/30375 590.0 0.713 0.713 0.713 -0.000 -0.000 0.000 3/30375 600.0 0.701 0.701 0.701 -0.000 -0.000 0.000 3/30375 610.0 0.689 0.689 0.689 -0.000 -0.000 0.000 3/30375 620.0 0.678 0.678 0.678 -0.000 -0.000 0.000 3/30375 630.0 0.667 0.667 0.667 -0.000 -0.000 0.000 3/30375 640.0 0.657 0.657 0.657 -0.000 -0.000 0.000 3/30375 650.0 0.647 0.647 0.647 -0.000 -0.000 0.000 3/30375 660.0 0.637 0.637 0.637 -0.000 -0.000 0.000 3/30375 670.0 0.627 0.627 0.627 -0.000 -0.000 0.000 3/30375 680.0 0.618 0.618 0.618 -0.000 -0.000 0.000 3/30375 690.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/30375 700.0 0.600 0.600 0.600 -0.000 -0.000 0.000 3/30375 710.0 0.592 0.592 0.592 -0.000 -0.000 0.000 3/30375 720.0 0.584 0.584 0.584 -0.000 -0.000 0.000 3/30375 730.0 0.576 0.576 0.576 -0.000 -0.000 0.000 3/30375 740.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/30375 750.0 0.560 0.560 0.560 -0.000 -0.000 0.000 3/30375 760.0 0.553 0.553 0.553 -0.000 -0.000 0.000 3/30375 770.0 0.546 0.546 0.546 -0.000 -0.000 0.000 3/30375 780.0 0.539 0.539 0.539 -0.000 -0.000 0.000 3/30375 790.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/30375 800.0 0.525 0.525 0.525 -0.000 -0.000 0.000 3/30375 810.0 0.519 0.519 0.519 -0.000 -0.000 0.000 3/30375 820.0 0.512 0.512 0.512 -0.000 -0.000 0.000 3/30375 830.0 0.506 0.506 0.506 -0.000 -0.000 0.000 3/30375 840.0 0.500 0.500 0.500 -0.000 -0.000 0.000 3/30375 850.0 0.494 0.494 0.494 -0.000 -0.000 0.000 3/30375 860.0 0.488 0.488 0.488 -0.000 -0.000 0.000 3/30375 870.0 0.483 0.483 0.483 -0.000 -0.000 0.000 3/30375 880.0 0.477 0.477 0.477 -0.000 -0.000 0.000 3/30375 890.0 0.472 0.472 0.472 -0.000 -0.000 0.000 3/30375 900.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/30375 910.0 0.461 0.461 0.461 -0.000 -0.000 0.000 3/30375 920.0 0.456 0.456 0.456 -0.000 -0.000 0.000 3/30375 930.0 0.451 0.451 0.451 -0.000 -0.000 0.000 3/30375 940.0 0.447 0.447 0.447 -0.000 -0.000 0.000 3/30375 950.0 0.442 0.442 0.442 -0.000 -0.000 0.000 3/30375 960.0 0.437 0.437 0.437 -0.000 -0.000 0.000 3/30375 970.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/30375 980.0 0.428 0.428 0.428 -0.000 -0.000 0.000 3/30375 990.0 0.424 0.424 0.424 -0.000 -0.000 0.000 3/30375 1000.0 0.420 0.420 0.420 -0.000 -0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:44:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|