----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:49]------------------------- 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 2.946449910000000 2.946449910000000 b 2.946449910000000 0.000000000000000 2.946449910000000 c 2.946449910000000 2.946449910000000 0.000000000000000 Atomic positions (fractional): *1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 *3 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.892899820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.892899820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.892899820000000 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 2 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 2 3 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 4 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 2 5 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 6 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 8 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 2 *9 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 3 10 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 3 11 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 3 12 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.785799640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785799640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785799640000000 Atomic positions (fractional): *1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 2 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 2 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 2 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 2 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 2 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 2 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 2 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 2 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 2 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 2 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 2 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 2 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 2 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 2 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 2 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 2 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 2 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 2 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 2 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 2 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 2 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 2 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 2 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 2 *65 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 3 66 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 3 67 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 3 68 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 3 69 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 3 70 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 3 71 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 3 72 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 3 73 Pb 0.00000000000000 0.25000000000000 0.25000000000000 207.200 > 3 74 Pb 0.50000000000000 0.25000000000000 0.25000000000000 207.200 > 3 75 Pb 0.00000000000000 0.75000000000000 0.25000000000000 207.200 > 3 76 Pb 0.50000000000000 0.75000000000000 0.25000000000000 207.200 > 3 77 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 3 78 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 3 79 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 3 80 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 3 81 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 3 82 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 3 83 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 3 84 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 3 85 Pb 0.25000000000000 0.00000000000000 0.75000000000000 207.200 > 3 86 Pb 0.75000000000000 0.00000000000000 0.75000000000000 207.200 > 3 87 Pb 0.25000000000000 0.50000000000000 0.75000000000000 207.200 > 3 88 Pb 0.75000000000000 0.50000000000000 0.75000000000000 207.200 > 3 89 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 3 90 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 3 91 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 3 92 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 3 93 Pb 0.25000000000000 0.25000000000000 0.50000000000000 207.200 > 3 94 Pb 0.75000000000000 0.25000000000000 0.50000000000000 207.200 > 3 95 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 > 3 96 Pb 0.75000000000000 0.75000000000000 0.50000000000000 207.200 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3979663 0.0000000 0.0000000 0.0000000 3.3979663 0.0000000 0.0000000 0.0000000 3.3979663 -------------------------- Born effective charges -------------------------- 1 F -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 2 F -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 3 Pb 3.2127269 0.0000000 0.0000000 0.0000000 3.2127269 0.0000000 0.0000000 0.0000000 3.2127269 ---------------------------------------------------------------------------- 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: 0.016 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:30:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 2.946449910000000 2.946449910000000 b 2.946449910000000 0.000000000000000 2.946449910000000 c 2.946449910000000 2.946449910000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.785799640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785799640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785799640000000 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 65 66 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 65 67 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 65 68 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 65 69 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 65 70 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 65 71 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 65 72 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 65 73 Pb 0.00000000000000 0.25000000000000 0.25000000000000 207.200 > 65 74 Pb 0.50000000000000 0.25000000000000 0.25000000000000 207.200 > 65 75 Pb 0.00000000000000 0.75000000000000 0.25000000000000 207.200 > 65 76 Pb 0.50000000000000 0.75000000000000 0.25000000000000 207.200 > 65 77 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 65 78 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 65 79 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 65 80 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 65 81 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 65 82 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 65 83 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 65 84 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 65 85 Pb 0.25000000000000 0.00000000000000 0.75000000000000 207.200 > 65 86 Pb 0.75000000000000 0.00000000000000 0.75000000000000 207.200 > 65 87 Pb 0.25000000000000 0.50000000000000 0.75000000000000 207.200 > 65 88 Pb 0.75000000000000 0.50000000000000 0.75000000000000 207.200 > 65 89 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 65 90 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 65 91 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 65 92 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 65 93 Pb 0.25000000000000 0.25000000000000 0.50000000000000 207.200 > 65 94 Pb 0.75000000000000 0.25000000000000 0.50000000000000 207.200 > 65 95 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 > 65 96 Pb 0.75000000000000 0.75000000000000 0.50000000000000 207.200 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3979663 0.0000000 0.0000000 0.0000000 3.3979663 0.0000000 0.0000000 0.0000000 3.3979663 -------------------------- Born effective charges -------------------------- 1 F -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 2 F -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 3 Pb 3.2127269 0.0000000 0.0000000 0.0000000 3.2127269 0.0000000 0.0000000 0.0000000 3.2127269 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xzy) 0.00000003 (xzy) 0.00000003 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:30:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:55]------------------------- 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 2.946449910000000 2.946449910000000 b 2.946449910000000 0.000000000000000 2.946449910000000 c 2.946449910000000 2.946449910000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.785799640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785799640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785799640000000 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 65 66 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 65 67 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 65 68 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 65 69 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 65 70 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 65 71 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 65 72 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 65 73 Pb 0.00000000000000 0.25000000000000 0.25000000000000 207.200 > 65 74 Pb 0.50000000000000 0.25000000000000 0.25000000000000 207.200 > 65 75 Pb 0.00000000000000 0.75000000000000 0.25000000000000 207.200 > 65 76 Pb 0.50000000000000 0.75000000000000 0.25000000000000 207.200 > 65 77 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 65 78 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 65 79 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 65 80 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 65 81 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 65 82 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 65 83 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 65 84 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 65 85 Pb 0.25000000000000 0.00000000000000 0.75000000000000 207.200 > 65 86 Pb 0.75000000000000 0.00000000000000 0.75000000000000 207.200 > 65 87 Pb 0.25000000000000 0.50000000000000 0.75000000000000 207.200 > 65 88 Pb 0.75000000000000 0.50000000000000 0.75000000000000 207.200 > 65 89 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 65 90 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 65 91 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 65 92 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 65 93 Pb 0.25000000000000 0.25000000000000 0.50000000000000 207.200 > 65 94 Pb 0.75000000000000 0.25000000000000 0.50000000000000 207.200 > 65 95 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 > 65 96 Pb 0.75000000000000 0.75000000000000 0.50000000000000 207.200 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3979663 0.0000000 0.0000000 0.0000000 3.3979663 0.0000000 0.0000000 0.0000000 3.3979663 -------------------------- Born effective charges -------------------------- 1 F -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 2 F -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 0.0000000 0.0000000 0.0000000 -1.6063635 3 Pb 3.2127269 0.0000000 0.0000000 0.0000000 3.2127269 0.0000000 0.0000000 0.0000000 3.2127269 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzy) 0.00000003 (xzy) 0.00000003 (xyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.417 ( 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -10.088 10.088 10.088) 17.473 0.355 ( -10.088 10.088 10.088) 17.473 0.706 ( -20.567 20.567 20.567) 35.623 3.458 ( -2.294 2.294 2.294) 3.974 3.458 ( -2.294 2.294 2.294) 3.974 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 9.686 ( -0.505 0.505 0.505) 0.875 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -8.719 8.719 8.719) 15.101 0.676 ( -8.719 8.719 8.719) 15.101 1.388 ( -19.518 19.518 19.518) 33.807 3.554 ( -3.050 3.050 3.050) 5.283 3.554 ( -3.050 3.050 3.050) 5.283 6.947 ( 12.553 -12.553 -12.553) 21.742 7.401 ( 2.962 -2.962 -2.962) 5.131 7.401 ( 2.962 -2.962 -2.962) 5.131 9.654 ( 2.878 -2.878 -2.878) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -7.112 7.112 7.112) 12.319 0.945 ( -7.112 7.112 7.112) 12.319 2.021 ( -17.558 17.558 17.558) 30.411 3.647 ( -2.250 2.250 2.250) 3.898 3.647 ( -2.250 2.250 2.250) 3.898 6.531 ( 11.660 -11.660 -11.660) 20.196 7.283 ( 3.897 -3.897 -3.897) 6.750 7.283 ( 3.897 -3.897 -3.897) 6.750 9.480 ( 7.131 -7.131 -7.131) 12.351 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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) 9.385 1.158 ( -5.419 5.419 5.419) 9.385 2.564 ( -14.193 14.193 14.193) 24.583 3.705 ( -1.271 1.271 1.271) 2.201 3.705 ( -1.271 1.271 1.271) 2.201 6.151 ( 11.080 -11.080 -11.080) 19.191 7.138 ( 4.626 -4.626 -4.626) 8.012 7.138 ( 4.626 -4.626 -4.626) 8.012 9.206 ( 8.277 -8.277 -8.277) 14.336 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -3.575 3.575 3.575) 6.192 1.311 ( -3.575 3.575 3.575) 6.192 2.965 ( -9.209 9.209 9.209) 15.951 3.746 ( -1.306 1.306 1.306) 2.263 3.746 ( -1.306 1.306 1.306) 2.263 5.758 ( 12.048 -12.048 -12.048) 20.867 6.972 ( 5.050 -5.050 -5.050) 8.746 6.972 ( 5.050 -5.050 -5.050) 8.746 8.968 ( 5.280 -5.280 -5.280) 9.146 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -1.796 1.796 1.796) 3.111 1.401 ( -1.796 1.796 1.796) 3.111 3.179 ( -3.458 3.458 3.458) 5.989 3.800 ( -1.791 1.791 1.791) 3.102 3.800 ( -1.791 1.791 1.791) 3.102 5.365 ( 10.266 -10.266 -10.266) 17.782 6.807 ( 4.413 -4.413 -4.413) 7.643 6.807 ( 4.413 -4.413 -4.413) 7.643 8.855 ( 1.591 -1.591 -1.591) 2.755 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.494 0.494 0.494) 0.855 1.438 ( -0.494 0.494 0.494) 0.855 3.228 ( -0.150 0.150 0.150) 0.260 3.852 ( -0.969 0.969 0.969) 1.678 3.852 ( -0.969 0.969 0.969) 1.678 5.118 ( 3.814 -3.814 -3.814) 6.607 6.695 ( 1.853 -1.853 -1.853) 3.209 6.695 ( 1.853 -1.853 -1.853) 3.209 8.833 ( 0.118 -0.118 -0.118) 0.204 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 36.786) 36.786 3.394 ( -0.000 0.000 -1.877) 1.877 3.394 ( -0.000 0.000 -1.877) 1.877 7.408 ( -0.000 0.000 -8.941) 8.941 7.454 ( -0.000 0.000 -4.836) 4.836 7.454 ( -0.000 0.000 -4.836) 4.836 9.674 ( 0.000 -0.000 0.609) 0.609 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -5.375 5.375 14.351) 16.240 0.652 ( -5.927 5.927 14.273) 16.552 1.353 ( -8.700 8.700 31.843) 34.137 3.409 ( -3.360 3.360 -2.812) 5.521 3.489 ( -8.038 8.038 -1.816) 11.511 7.141 ( 12.343 -12.343 -10.670) 20.459 7.362 ( 0.366 -0.366 -7.725) 7.742 7.376 ( 0.831 -0.831 -6.895) 6.995 9.675 ( 1.142 -1.142 -0.981) 1.890 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -5.602 5.602 12.044) 14.416 0.927 ( -4.743 4.743 12.605) 14.278 1.920 ( -12.057 12.057 25.513) 30.687 3.467 ( -4.822 4.822 -3.889) 7.850 3.652 ( -6.509 6.509 0.099) 9.206 6.706 ( 13.833 -13.833 -11.487) 22.685 7.256 ( 0.606 -0.606 -9.096) 9.137 7.266 ( 1.327 -1.327 -8.191) 8.403 9.565 ( 6.108 -6.108 -4.214) 9.611 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -3.104 3.104 11.300) 12.123 1.151 ( -4.246 4.246 10.162) 11.804 2.452 ( -11.951 11.951 19.527) 25.826 3.532 ( -4.821 4.821 -3.776) 7.794 3.768 ( -2.820 2.820 1.509) 4.265 6.276 ( 11.804 -11.804 -13.447) 21.436 7.127 ( 1.546 -1.546 -9.577) 9.824 7.133 ( 1.837 -1.837 -9.011) 9.378 9.326 ( 9.262 -9.262 -5.311) 14.134 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 10.414) 10.608 1.328 ( -2.293 2.293 7.944) 8.580 2.879 ( -9.061 9.061 13.047) 18.288 3.607 ( -4.516 4.516 -1.354) 6.528 3.820 ( -0.333 0.333 2.002) 2.057 5.856 ( 10.643 -10.643 -16.271) 22.166 6.966 ( 2.544 -2.544 -10.723) 11.311 6.979 ( 2.426 -2.426 -9.636) 10.229 9.077 ( 8.071 -8.071 -2.041) 11.595 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -0.346 0.346 5.276) 5.299 1.451 ( 0.562 -0.562 10.316) 10.346 3.140 ( -4.338 4.338 5.875) 8.495 3.712 ( -4.082 4.082 2.601) 6.332 3.843 ( -0.049 0.049 1.634) 1.635 5.437 ( 9.283 -9.283 -16.390) 20.999 6.781 ( 2.028 -2.028 -11.741) 12.086 6.811 ( 2.419 -2.419 -9.736) 10.320 8.938 ( 4.794 -4.794 3.039) 7.430 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.962 -0.962 2.852) 3.160 1.533 ( 2.791 -2.791 10.963) 11.652 3.221 ( -0.552 0.552 0.320) 0.843 3.836 ( -2.316 2.316 5.536) 6.432 3.856 ( -0.097 0.097 -0.261) 0.294 5.116 ( 3.915 -3.915 -11.628) 12.879 6.636 ( -0.707 0.707 -10.071) 10.120 6.668 ( 0.616 -0.616 -8.384) 8.430 8.906 ( 3.138 -3.138 5.826) 7.323 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 1.610 -1.610 1.013) 2.493 1.572 ( 4.930 -4.930 11.181) 13.177 3.221 ( -0.327 0.327 -0.740) 0.872 3.820 ( 0.986 -0.986 -4.949) 5.141 3.920 ( 1.021 -1.021 6.239) 6.404 5.028 ( -4.040 4.040 -3.772) 6.847 6.603 ( -4.503 4.503 -5.940) 8.708 6.616 ( -3.125 3.125 -5.315) 6.912 8.905 ( 3.117 -3.117 6.126) 7.548 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 2.272 -2.272 -0.613) 3.271 1.560 ( 6.696 -6.696 9.839) 13.656 3.205 ( 1.365 -1.365 -2.076) 2.835 3.709 ( 0.775 -0.775 -9.889) 9.949 3.935 ( 3.690 -3.690 6.486) 8.325 5.207 ( -10.961 10.961 4.238) 16.070 6.688 ( -6.616 6.616 -2.114) 9.592 6.700 ( -7.359 7.359 -1.450) 10.507 8.907 ( 2.354 -2.354 5.840) 6.723 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 3.454 -3.454 -2.195) 5.356 1.487 ( 8.364 -8.364 7.147) 13.820 3.068 ( 7.129 -7.129 -6.077) 11.771 3.587 ( -1.411 1.411 -12.212) 12.374 3.918 ( 4.470 -4.470 7.367) 9.707 5.575 ( -14.327 14.327 8.002) 21.784 6.846 ( -8.015 8.015 -0.171) 11.336 6.878 ( -7.450 7.450 1.862) 10.700 8.958 ( -1.341 1.341 6.469) 6.742 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 5.040 -5.040 -3.329) 7.866 1.341 ( 9.971 -9.971 3.764) 14.595 2.746 ( 13.216 -13.216 -9.456) 20.946 3.500 ( -3.314 3.314 -12.948) 13.770 3.898 ( 4.867 -4.867 7.374) 10.087 5.996 ( -13.877 13.877 9.186) 21.668 7.030 ( -7.646 7.646 0.848) 10.846 7.049 ( -5.548 5.548 1.528) 7.993 9.129 ( -6.540 6.540 7.678) 12.021 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 -3.629) 10.331 1.124 ( 11.198 -11.198 0.310) 15.839 2.276 ( 18.071 -18.071 -10.157) 27.501 3.435 ( -3.689 3.689 -12.797) 13.819 3.851 ( 6.039 -6.039 5.447) 10.130 6.415 ( -12.722 12.722 12.406) 21.854 7.160 ( -5.116 5.116 -2.734) 7.735 7.203 ( -6.407 6.407 1.415) 9.171 9.390 ( -8.137 8.137 6.767) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 8.932 -8.932 -2.846) 12.948 0.847 ( 12.067 -12.067 -2.252) 17.213 1.720 ( 21.746 -21.746 -7.470) 31.647 3.380 ( -2.886 2.886 -9.661) 10.488 3.744 ( 7.227 -7.227 2.467) 10.514 6.857 ( -12.047 12.047 15.563) 23.075 7.231 ( -6.633 6.633 -7.899) 12.263 7.346 ( -4.797 4.797 1.272) 6.902 9.603 ( -5.064 5.064 3.029) 7.775 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 ( 11.176 -11.176 0.000) 15.806 1.148 ( 24.315 -24.315 0.000) 34.387 3.371 ( -1.903 1.903 0.000) 2.691 3.594 ( 6.820 -6.820 0.000) 9.645 7.265 ( -10.500 10.500 0.000) 14.849 7.293 ( -6.998 6.998 0.000) 9.896 7.443 ( -3.030 3.030 0.000) 4.286 9.683 ( -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: 0.00e+00 0.00e+00 1.94e-05 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 -2.260) 2.260 3.343 ( -0.000 0.000 -2.260) 2.260 7.102 ( -0.000 0.000 -18.104) 18.104 7.290 ( -0.000 0.000 -9.609) 9.609 7.290 ( -0.000 0.000 -9.609) 9.609 9.694 ( 0.000 -0.000 1.079) 1.079 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -2.854 2.854 14.746) 15.288 0.984 ( -3.785 3.785 14.767) 15.708 2.062 ( -3.877 3.877 30.030) 30.527 3.351 ( -2.513 2.513 -1.804) 3.986 3.435 ( -8.783 8.783 -2.032) 12.586 6.782 ( 7.725 -7.725 -21.144) 23.800 7.156 ( 0.680 -0.680 -10.873) 10.915 7.167 ( 0.119 -0.119 -11.585) 11.587 9.659 ( 4.164 -4.164 -0.176) 5.891 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -3.191 3.191 12.394) 13.190 1.227 ( -3.245 3.245 13.530) 14.287 2.488 ( -6.401 6.401 24.041) 25.689 3.410 ( -3.792 3.792 -0.432) 5.380 3.628 ( -8.639 8.639 -0.848) 12.246 6.329 ( 9.748 -9.748 -22.315) 26.230 7.016 ( 0.181 -0.181 -12.712) 12.715 7.026 ( 0.036 -0.036 -13.010) 13.010 9.499 ( 8.807 -8.807 -1.032) 12.497 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -2.004 2.004 9.520) 9.933 1.435 ( -1.699 1.699 13.310) 13.525 2.871 ( -6.306 6.306 17.058) 19.249 3.515 ( -4.340 4.340 2.879) 6.779 3.778 ( -4.434 4.434 0.557) 6.295 5.857 ( 8.901 -8.901 -23.337) 26.515 6.848 ( 0.590 -0.590 -15.717) 15.739 6.871 ( 0.159 -0.159 -14.159) 14.161 9.280 ( 9.742 -9.742 1.433) 13.851 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.177 0.177 6.315) 6.320 1.609 ( -0.014 0.014 14.314) 14.314 3.134 ( -3.327 3.327 9.119) 10.262 3.673 ( -4.407 4.407 7.473) 9.731 3.844 ( -0.973 0.973 1.073) 1.745 5.408 ( 7.518 -7.518 -22.418) 24.811 6.638 ( 0.526 -0.526 -18.317) 18.333 6.700 ( 0.249 -0.249 -14.847) 14.851 9.128 ( 7.076 -7.076 5.923) 11.628 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 1.367 -1.367 3.641) 4.122 1.759 ( 2.231 -2.231 16.382) 16.683 3.223 ( 0.240 -0.240 1.533) 1.570 3.859 ( 0.515 -0.515 0.444) 0.852 3.868 ( -3.138 3.138 10.894) 11.763 5.038 ( 4.099 -4.099 -18.100) 19.006 6.444 ( -2.162 2.162 -17.562) 17.826 6.537 ( -0.792 0.792 -14.241) 14.285 9.084 ( 4.730 -4.730 8.858) 11.100 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 2.243 -2.243 1.928) 3.712 1.868 ( 5.574 -5.574 17.701) 19.377 3.204 ( 0.311 -0.311 -1.572) 1.632 3.809 ( 2.859 -2.859 -3.746) 5.512 4.034 ( 0.121 -0.121 11.315) 11.317 4.861 ( -3.454 3.454 -10.119) 11.236 6.364 ( -6.584 6.584 -13.626) 16.504 6.439 ( -3.946 3.946 -11.484) 12.768 9.087 ( 4.547 -4.547 9.263) 11.276 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 2.853 -2.853 0.766) 4.106 1.894 ( 9.027 -9.027 15.972) 20.447 3.192 ( -0.411 0.411 -1.855) 1.944 3.646 ( 4.080 -4.080 -9.555) 11.162 4.110 ( 3.553 -3.553 9.744) 10.963 4.971 ( -11.200 11.200 -1.135) 15.879 6.438 ( -10.811 10.811 -8.086) 17.296 6.467 ( -7.915 7.915 -7.356) 13.395 9.077 ( 5.031 -5.031 8.133) 10.806 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 3.757 -3.757 -0.271) 5.320 1.824 ( 11.108 -11.108 12.019) 19.780 3.136 ( 3.533 -3.533 -3.746) 6.245 3.448 ( 2.015 -2.015 -11.770) 12.110 4.112 ( 4.828 -4.828 8.209) 10.677 5.296 ( -15.559 15.559 3.075) 22.217 6.614 ( -10.180 10.180 -3.884) 14.911 6.655 ( -12.603 12.603 -1.809) 17.916 9.057 ( 3.458 -3.458 6.466) 8.108 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 5.000 -5.000 -1.041) 7.148 1.665 ( 12.476 -12.476 7.183) 19.050 2.928 ( 9.990 -9.990 -5.513) 15.165 3.310 ( -0.982 0.982 -10.578) 10.669 4.086 ( 4.786 -4.786 6.394) 9.311 5.711 ( -17.324 17.324 3.830) 24.797 6.819 ( -10.319 10.319 -1.596) 14.680 6.914 ( -9.004 9.004 1.407) 12.811 9.098 ( -1.997 1.997 5.047) 5.783 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 6.319 -6.319 -1.096) 9.003 1.426 ( 13.336 -13.336 2.553) 19.032 2.579 ( 15.456 -15.456 -4.293) 22.276 3.248 ( -2.368 2.368 -7.043) 7.799 4.031 ( 5.280 -5.280 3.426) 8.215 6.160 ( -18.114 18.114 4.444) 26.000 7.032 ( -9.111 9.111 -0.220) 12.886 7.056 ( -3.082 3.082 -0.387) 4.376 9.263 ( -7.674 7.674 3.360) 11.361 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 7.659 -7.659 0.000) 10.832 1.133 ( 13.431 -13.431 0.000) 18.995 2.153 ( 19.550 -19.550 0.000) 27.647 3.262 ( -2.633 2.633 0.000) 3.723 3.917 ( 6.503 -6.503 0.000) 9.196 6.607 ( -17.758 17.758 0.000) 25.114 7.087 ( -1.634 1.634 0.000) 2.311 7.217 ( -7.138 7.138 0.000) 10.095 9.472 ( -8.061 8.061 0.000) 11.400 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 14.694) 14.694 1.107 ( 0.000 -0.000 14.694) 14.694 2.367 ( 0.000 -0.000 29.321) 29.321 3.313 ( 0.000 -0.000 0.215) 0.215 3.313 ( 0.000 -0.000 0.215) 0.215 6.589 ( -0.000 0.000 -27.143) 27.143 7.020 ( -0.000 0.000 -14.188) 14.188 7.020 ( -0.000 0.000 -14.188) 14.188 9.721 ( 0.000 -0.000 1.317) 1.317 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -1.576 1.576 12.714) 12.908 1.303 ( -2.994 2.994 13.013) 13.684 2.692 ( -1.098 1.098 25.369) 25.416 3.355 ( -2.170 2.170 2.819) 4.167 3.431 ( -7.915 7.915 2.264) 11.419 6.198 ( 5.026 -5.026 -30.047) 30.876 6.851 ( -0.215 0.215 -16.215) 16.218 6.853 ( -0.470 0.470 -16.109) 16.123 9.671 ( 5.554 -5.554 1.189) 7.945 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -1.525 1.525 9.628) 9.867 1.520 ( -3.532 3.532 11.953) 12.955 2.986 ( -2.105 2.105 19.650) 19.874 3.477 ( -3.799 3.799 6.817) 8.679 3.657 ( -7.686 7.686 3.879) 11.541 5.723 ( 6.053 -6.053 -30.332) 31.517 6.653 ( 0.089 -0.089 -19.397) 19.398 6.678 ( -0.932 0.932 -17.628) 17.677 9.521 ( 8.810 -8.810 2.594) 12.726 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 6.198) 6.214 1.734 ( -3.090 3.090 12.901) 13.621 3.208 ( -0.820 0.820 12.473) 12.526 3.679 ( -4.676 4.676 11.564) 13.321 3.827 ( -3.054 3.054 4.125) 5.973 5.266 ( 4.856 -4.856 -27.610) 28.451 6.408 ( 0.214 -0.214 -22.689) 22.691 6.497 ( -1.205 1.205 -18.671) 18.748 9.370 ( 8.008 -8.008 5.728) 12.691 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 1.109 -1.109 3.466) 3.804 1.955 ( -1.955 1.955 15.904) 16.142 3.283 ( 2.513 -2.513 4.028) 5.372 3.895 ( 0.579 -0.579 3.588) 3.680 3.934 ( -4.112 4.112 14.971) 16.060 4.893 ( 3.073 -3.073 -22.080) 22.503 6.161 ( -2.068 2.068 -22.938) 23.123 6.318 ( -1.926 1.926 -18.589) 18.787 9.300 ( 5.408 -5.408 8.299) 11.285 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 2.119 -2.119 1.866) 3.531 2.169 ( 1.282 -1.282 19.279) 19.364 3.217 ( 3.089 -3.089 -1.892) 4.760 3.875 ( 4.317 -4.317 0.839) 6.163 4.173 ( -1.243 1.243 15.143) 15.245 4.657 ( -1.929 1.929 -14.710) 14.961 6.018 ( -6.894 6.894 -19.242) 21.571 6.185 ( -4.399 4.399 -16.252) 17.402 9.294 ( 4.247 -4.247 8.861) 10.705 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 1.012) 4.033 2.290 ( 7.754 -7.754 18.531) 21.533 3.153 ( -0.366 0.366 -2.955) 3.000 3.697 ( 8.145 -8.145 -5.623) 12.818 4.309 ( 2.997 -2.997 11.925) 12.655 4.690 ( -10.313 10.313 -4.832) 15.364 6.049 ( -12.226 12.226 -13.256) 21.787 6.173 ( -8.541 8.541 -11.263) 16.516 9.286 ( 4.985 -4.985 7.669) 10.417 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 3.476 -3.476 0.392) 4.932 2.233 ( 12.288 -12.288 12.584) 21.455 3.141 ( -0.011 0.011 -2.377) 2.377 3.438 ( 6.992 -6.992 -7.711) 12.540 4.319 ( 5.394 -5.394 7.667) 10.815 4.961 ( -15.041 15.041 -0.116) 21.272 6.273 ( -16.746 16.746 -5.697) 24.358 6.310 ( -11.578 11.578 -5.848) 17.386 9.237 ( 5.788 -5.788 5.355) 9.781 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 4.481 -4.481 -0.068) 6.337 2.040 ( 13.671 -13.671 5.714) 20.161 3.059 ( 5.266 -5.266 -2.283) 7.790 3.243 ( 3.274 -3.274 -5.187) 6.953 4.259 ( 5.365 -5.365 3.822) 8.495 5.335 ( -17.399 17.399 0.582) 24.612 6.540 ( -12.223 12.223 -2.042) 17.406 6.632 ( -16.406 16.406 -0.327) 23.203 9.165 ( 3.798 -3.798 2.636) 5.984 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 5.520 -5.520 0.000) 7.806 1.756 ( 13.993 -13.993 0.000) 19.789 2.858 ( 10.964 -10.964 0.000) 15.505 3.179 ( -0.170 0.170 0.000) 0.241 4.165 ( 4.933 -4.933 0.000) 6.976 5.753 ( -18.937 18.937 0.000) 26.781 6.797 ( -11.193 11.193 0.000) 15.829 6.932 ( -9.152 9.152 0.000) 12.943 9.159 ( -2.383 2.383 0.000) 3.371 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 11.246) 11.246 1.404 ( 0.000 -0.000 11.246) 11.246 2.968 ( 0.000 -0.000 23.627) 23.627 3.380 ( 0.000 -0.000 6.256) 6.256 3.380 ( 0.000 -0.000 6.256) 6.256 5.885 ( -0.000 0.000 -34.712) 34.712 6.651 ( -0.000 0.000 -18.355) 18.355 6.651 ( -0.000 0.000 -18.355) 18.355 9.751 ( 0.000 -0.000 1.297) 1.297 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -0.715 0.715 8.518) 8.578 1.557 ( -3.227 3.227 9.234) 10.300 3.201 ( 0.884 -0.884 19.554) 19.594 3.502 ( -2.443 2.443 10.463) 11.019 3.560 ( -6.533 6.533 9.393) 13.175 5.446 ( 2.620 -2.620 -35.789) 35.980 6.429 ( 0.362 -0.362 -20.814) 20.820 6.443 ( -0.827 0.827 -20.061) 20.095 9.707 ( 4.982 -4.982 1.777) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -0.315 0.315 5.402) 5.420 1.758 ( -5.426 5.426 9.030) 11.851 3.371 ( 1.463 -1.463 14.371) 14.519 3.724 ( -4.358 4.358 14.859) 16.086 3.810 ( -4.809 4.809 9.473) 11.662 5.001 ( 1.690 -1.690 -32.315) 32.403 6.158 ( 1.185 -1.185 -23.753) 23.812 6.236 ( -1.610 1.610 -21.243) 21.365 9.596 ( 6.820 -6.820 3.573) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.684 -0.684 2.907) 3.064 2.010 ( -6.698 6.698 11.378) 14.804 3.430 ( 4.646 -4.646 7.075) 9.656 3.959 ( -0.272 0.272 6.811) 6.822 4.019 ( -4.782 4.782 17.851) 19.089 4.668 ( -0.211 0.211 -23.582) 23.583 5.861 ( -0.073 0.073 -24.651) 24.651 6.039 ( -2.492 2.492 -21.423) 21.711 9.504 ( 5.538 -5.538 5.549) 9.598 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 1.639 -1.639 1.442) 2.730 2.312 ( -6.339 6.339 15.092) 17.554 3.324 ( 7.444 -7.444 0.068) 10.528 4.001 ( 2.746 -2.746 5.367) 6.625 4.315 ( -2.752 2.752 17.812) 18.232 4.448 ( -0.403 0.403 -16.482) 16.492 5.649 ( -4.871 4.871 -20.980) 22.082 5.881 ( -4.519 4.519 -19.452) 20.475 9.470 ( 3.709 -3.709 6.229) 8.143 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 2.319 -2.319 0.729) 3.360 2.598 ( -0.926 0.926 17.692) 17.741 3.142 ( 4.994 -4.994 -4.822) 8.552 3.882 ( 10.795 -10.795 -0.420) 15.272 4.404 ( -8.839 8.839 -7.222) 14.436 4.507 ( 1.901 -1.901 13.081) 13.355 5.625 ( -10.626 10.626 -14.030) 20.559 5.836 ( -8.672 8.672 -13.456) 18.206 9.458 ( 3.544 -3.544 5.217) 7.234 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 2.910 -2.910 0.309) 4.126 2.644 ( 11.987 -11.987 10.744) 20.070 3.072 ( -3.371 3.371 -3.679) 6.022 3.590 ( 11.548 -11.548 -2.963) 16.598 4.521 ( 5.621 -5.621 5.602) 9.725 4.628 ( -13.657 13.657 -1.115) 19.346 5.818 ( -16.361 16.361 -5.876) 23.872 5.973 ( -12.242 12.242 -5.282) 18.101 9.410 ( 4.951 -4.951 2.901) 7.579 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 3.660 -3.660 0.000) 5.176 2.391 ( 14.097 -14.097 0.000) 19.937 3.108 ( -0.051 0.051 0.000) 0.072 3.343 ( 8.073 -8.073 0.000) 11.417 4.413 ( 6.163 -6.163 0.000) 8.715 4.959 ( -15.838 15.838 0.000) 22.398 6.206 ( -19.586 19.586 0.000) 27.698 6.237 ( -13.074 13.074 0.000) 18.490 9.300 ( 5.972 -5.972 0.000) 8.445 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.000 -0.000 6.532) 6.532 1.605 ( 0.000 -0.000 6.532) 6.532 3.431 ( 0.000 -0.000 17.210) 17.210 3.612 ( 0.000 -0.000 14.297) 14.297 3.612 ( 0.000 -0.000 14.297) 14.297 5.050 ( -0.000 0.000 -38.081) 38.081 6.195 ( -0.000 0.000 -21.822) 21.822 6.195 ( -0.000 0.000 -21.822) 21.822 9.778 ( 0.000 -0.000 1.058) 1.058 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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) 4.218 1.719 ( -4.419 4.419 5.242) 8.157 3.577 ( 2.151 -2.151 13.669) 14.004 3.827 ( -2.730 2.730 17.954) 18.365 3.848 ( -3.785 3.785 15.641) 16.532 4.627 ( -0.453 0.453 -34.921) 34.927 5.923 ( 1.429 -1.429 -23.595) 23.682 5.953 ( -1.112 1.112 -23.018) 23.071 9.745 ( 3.710 -3.710 1.517) 5.462 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.390 -0.390 2.254) 2.321 1.930 ( -8.480 8.480 6.238) 13.519 3.630 ( 4.823 -4.823 8.238) 10.695 4.024 ( 0.128 -0.128 2.940) 2.946 4.129 ( -4.341 4.341 20.293) 21.201 4.374 ( -4.554 4.554 -15.027) 16.349 5.607 ( 1.859 -1.859 -24.342) 24.483 5.729 ( -2.388 2.388 -23.269) 23.512 9.668 ( 4.722 -4.722 2.628) 7.177 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 1.119 -1.119 1.008) 1.876 2.237 ( -11.081 11.081 8.104) 17.642 3.529 ( 8.663 -8.663 1.801) 12.383 4.007 ( -3.830 3.830 -6.473) 8.440 4.369 ( 3.267 -3.267 1.747) 4.940 4.455 ( -3.563 3.563 19.919) 20.546 5.340 ( -2.004 2.004 -20.150) 20.348 5.547 ( -4.394 4.394 -21.437) 22.319 9.605 ( 3.662 -3.662 3.145) 6.058 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 1.782 -1.782 0.368) 2.546 2.587 ( -11.267 11.267 7.509) 17.615 3.310 ( 10.930 -10.930 -0.732) 15.475 4.083 ( -4.734 4.734 -0.358) 6.705 4.202 ( 8.202 -8.202 -3.160) 12.022 4.685 ( 0.883 -0.883 12.489) 12.552 5.283 ( -7.612 7.612 -9.572) 14.405 5.486 ( -8.721 8.721 -13.015) 17.930 9.568 ( 2.656 -2.656 2.250) 4.378 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.342 -2.342 0.000) 3.312 2.879 ( -9.407 9.407 0.000) 13.304 3.022 ( 13.328 -13.328 0.000) 18.848 3.870 ( 13.875 -13.875 0.000) 19.622 4.327 ( -11.985 11.985 0.000) 16.950 4.680 ( 4.800 -4.800 0.000) 6.789 5.453 ( -12.152 12.152 0.000) 17.185 5.660 ( -11.983 11.983 0.000) 16.947 9.518 ( 3.223 -3.223 0.000) 4.558 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 10.422) 10.422 4.015 ( 0.000 -0.000 20.818) 20.818 4.015 ( 0.000 -0.000 20.818) 20.818 4.227 ( -0.000 0.000 -32.692) 32.692 5.672 ( -0.000 0.000 -24.228) 24.228 5.672 ( -0.000 0.000 -24.228) 24.228 9.798 ( 0.000 -0.000 0.679) 0.679 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.212 -0.212 1.530) 1.559 1.805 ( -6.114 6.114 2.462) 8.989 3.808 ( 3.166 -3.166 5.903) 7.409 3.901 ( -0.586 0.586 -21.186) 21.202 4.292 ( -2.472 2.472 22.564) 22.833 4.308 ( -3.459 3.459 19.450) 20.055 5.374 ( 1.592 -1.592 -24.676) 24.779 5.412 ( -1.594 1.594 -24.516) 24.620 9.772 ( 2.699 -2.699 0.829) 3.906 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.679 -0.679 0.572) 1.118 2.035 ( -11.223 11.223 2.684) 16.097 3.689 ( 3.459 -3.459 -5.048) 7.029 3.830 ( -1.222 1.222 -2.915) 3.389 4.556 ( 2.182 -2.182 17.016) 17.293 4.613 ( -2.972 2.972 21.267) 21.679 5.082 ( -0.807 0.807 -21.030) 21.061 5.203 ( -3.985 3.985 -22.122) 22.829 9.709 ( 3.511 -3.511 0.935) 5.052 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 1.230 -1.230 0.000) 1.740 2.338 ( -13.250 13.250 0.000) 18.738 3.537 ( 8.490 -8.490 0.000) 12.006 3.891 ( -6.423 6.423 0.000) 9.083 4.476 ( 11.485 -11.485 0.000) 16.242 4.796 ( 0.331 -0.331 0.000) 0.468 5.062 ( -6.704 6.704 0.000) 9.481 5.189 ( -8.457 8.457 0.000) 11.960 9.641 ( 2.979 -2.979 0.000) 4.213 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 0.741) 0.741 1.746 ( 0.000 -0.000 0.741) 0.741 3.675 ( -0.000 0.000 -13.706) 13.706 3.902 ( 0.000 -0.000 3.486) 3.486 4.528 ( 0.000 -0.000 23.724) 23.724 4.528 ( 0.000 -0.000 23.724) 23.724 5.112 ( -0.000 0.000 -24.633) 24.633 5.112 ( -0.000 0.000 -24.633) 24.633 9.808 ( 0.000 -0.000 0.232) 0.232 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.308 -0.308 0.000) 0.435 1.833 ( -7.062 7.062 0.000) 9.987 3.617 ( -1.720 1.720 0.000) 2.432 3.888 ( 2.783 -2.783 0.000) 3.935 4.761 ( -1.000 1.000 0.000) 1.414 4.797 ( -4.052 4.052 0.000) 5.730 4.840 ( 4.165 -4.165 0.000) 5.890 4.922 ( -3.095 3.095 0.000) 4.377 9.782 ( 2.333 -2.333 0.000) 3.299 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 0.000 6.075 12.746) 14.119 0.867 ( 0.000 9.267 15.021) 17.650 1.780 ( 0.000 11.934 29.228) 31.571 3.319 ( -0.000 -2.022 -2.352) 3.101 3.624 ( 0.000 18.055 -2.041) 18.170 6.945 ( -0.000 -11.847 -17.879) 21.448 7.178 ( -0.000 -6.787 -5.011) 8.437 7.304 ( -0.000 -0.779 -9.181) 9.214 9.636 ( -0.000 -5.277 -2.312) 5.761 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -2.180 3.898 11.068) 11.935 1.150 ( 0.115 10.459 14.050) 17.516 2.252 ( -4.817 12.472 23.951) 27.430 3.317 ( -8.164 -3.053 -2.093) 8.964 3.795 ( 1.862 15.873 -0.760) 16.000 6.522 ( 8.057 -14.004 -18.844) 24.822 7.095 ( -2.833 -2.202 -6.510) 7.434 7.164 ( 0.699 -2.569 -11.141) 11.454 9.487 ( 4.016 -10.218 -4.064) 11.707 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -2.868 1.729 9.492) 10.065 1.402 ( 3.573 10.366 12.908) 16.936 2.689 ( -6.830 10.510 17.740) 21.721 3.374 ( -11.566 -3.762 -0.848) 12.192 3.912 ( 5.013 11.434 0.942) 12.520 6.060 ( 7.069 -13.636 -19.590) 24.893 6.984 ( -0.053 -4.092 -12.617) 13.264 7.008 ( 0.180 -1.105 -9.710) 9.775 9.258 ( 6.673 -10.772 -2.424) 12.902 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -2.396 -0.015 7.804) 8.164 1.591 ( 7.551 9.277 11.933) 16.896 3.021 ( -5.642 6.315 10.643) 13.601 3.476 ( -12.751 -3.575 1.964) 13.387 3.970 ( 7.515 8.387 2.525) 11.541 5.613 ( 5.969 -12.456 -19.947) 24.263 6.786 ( -1.183 -5.090 -13.913) 14.862 6.842 ( 1.006 -3.754 -13.102) 13.666 9.082 ( 6.790 -5.941 2.588) 9.387 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.957 -0.965 5.767) 5.925 1.713 ( 10.808 6.960 11.993) 17.581 3.187 ( -2.452 1.182 3.235) 4.228 3.624 ( -11.959 -2.255 4.692) 13.043 4.000 ( 8.445 6.809 3.741) 11.475 5.210 ( 4.053 -9.790 -17.589) 20.534 6.592 ( -2.856 -3.761 -14.608) 15.352 6.640 ( -2.505 -5.716 -12.799) 14.239 9.025 ( 6.543 -1.147 6.568) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 1.141 -0.570 3.456) 3.684 1.777 ( 12.695 2.754 12.906) 18.311 3.209 ( -0.780 -0.694 -0.740) 1.280 3.767 ( -6.733 -0.825 2.704) 7.302 4.013 ( 8.027 3.198 4.871) 9.919 4.948 ( -2.468 -3.899 -11.407) 12.306 6.465 ( -7.214 -1.135 -12.029) 14.072 6.507 ( -6.374 -2.925 -10.024) 12.233 9.029 ( 7.067 0.166 7.608) 10.385 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 2.241 12.935) 13.128 1.204 ( 0.000 8.148 14.350) 16.502 2.418 ( 0.000 5.320 26.619) 27.146 3.286 ( -0.000 -2.270 0.059) 2.270 3.579 ( 0.000 19.137 -0.761) 19.152 6.453 ( -0.000 -10.779 -25.568) 27.747 7.002 ( -0.000 -0.881 -11.264) 11.299 7.034 ( -0.000 0.057 -14.515) 14.515 9.605 ( -0.000 -9.668 -0.154) 9.669 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -2.022 0.619 10.883) 11.086 1.461 ( 1.058 10.081 13.035) 16.512 2.767 ( -2.398 5.527 21.105) 21.948 3.314 ( -7.477 -3.370 2.490) 8.571 3.790 ( 1.733 17.789 1.575) 17.943 6.001 ( 3.459 -11.568 -26.733) 29.333 6.848 ( -0.040 -1.512 -16.437) 16.506 6.868 ( -0.315 1.116 -14.446) 14.492 9.452 ( 4.354 -12.450 1.034) 13.230 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -2.462 -0.945 8.661) 9.054 1.691 ( 4.263 10.268 12.366) 16.630 3.055 ( -3.079 3.467 14.205) 14.943 3.427 ( -11.423 -4.244 5.938) 13.556 3.957 ( 5.823 13.434 3.995) 15.177 5.537 ( 3.646 -10.067 -25.886) 28.013 6.630 ( -0.804 -2.576 -18.789) 18.981 6.693 ( -0.351 -0.515 -17.715) 17.726 9.290 ( 6.059 -9.740 4.499) 12.322 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -1.185 -1.777 6.103) 6.466 1.880 ( 7.002 8.713 13.653) 17.645 3.213 ( -1.098 -0.652 6.102) 6.234 3.600 ( -12.199 -4.347 8.664) 15.581 4.060 ( 9.141 10.197 6.174) 15.022 5.121 ( 2.763 -7.803 -22.657) 24.122 6.391 ( -2.113 -1.780 -20.738) 20.921 6.485 ( -3.061 -3.064 -17.563) 18.089 9.212 ( 5.739 -4.661 7.657) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 1.096 -1.581 3.642) 4.119 2.038 ( 9.070 4.563 16.466) 19.345 3.217 ( 0.601 -2.860 -0.419) 2.952 3.764 ( -6.999 -3.518 6.445) 10.144 4.135 ( 8.807 6.164 8.889) 13.948 4.811 ( -0.953 -3.775 -16.837) 17.281 6.208 ( -6.584 1.401 -18.441) 19.631 6.317 ( -6.483 -2.137 -15.501) 16.937 9.208 ( 5.562 -2.110 8.637) 10.487 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 1.793) 3.786 2.127 ( 11.554 -2.870 17.115) 20.849 3.179 ( -0.627 0.052 -1.861) 1.964 3.763 ( 4.478 -3.312 -3.038) 6.345 4.202 ( 5.714 -0.266 11.117) 12.502 4.726 ( -9.616 3.729 -7.515) 12.761 6.172 ( -11.988 5.478 -13.332) 18.747 6.256 ( -10.577 2.233 -11.651) 15.893 9.213 ( 6.261 -2.346 7.962) 10.396 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 4.900 -0.674 0.440) 4.966 2.092 ( 12.683 -9.467 13.812) 21.006 3.181 ( 0.602 1.753 -1.646) 2.479 3.572 ( 8.411 -2.284 -9.174) 12.654 4.226 ( 5.929 -4.875 9.649) 12.330 4.921 ( -17.011 9.717 -0.291) 19.593 6.300 ( -16.881 7.685 -6.749) 19.738 6.347 ( -13.999 7.732 -7.182) 17.531 9.190 ( 7.065 -2.509 6.495) 9.919 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 6.494 -1.185 -0.495) 6.620 1.952 ( 12.682 -12.353 8.940) 19.833 3.120 ( 6.686 -1.962 -2.947) 7.566 3.364 ( 6.182 0.339 -9.531) 11.365 4.187 ( 5.222 -7.125 6.995) 11.268 5.277 ( -20.721 12.756 1.661) 24.389 6.521 ( -16.046 7.139 -2.983) 17.814 6.590 ( -18.202 9.617 -1.392) 20.633 9.162 ( 6.199 0.650 4.774) 7.851 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 8.095 -2.091 -0.758) 8.395 1.731 ( 13.222 -13.248 3.751) 19.090 2.916 ( 13.788 -6.987 -2.838) 15.716 3.241 ( 2.409 2.362 -6.233) 7.088 4.106 ( 3.160 -9.534 3.567) 10.658 5.700 ( -22.499 14.835 1.759) 27.006 6.756 ( -15.037 6.787 -0.949) 16.525 6.863 ( -14.753 3.683 0.624) 15.218 9.200 ( 2.129 7.511 2.931) 8.339 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 9.635 -3.007 -0.000) 10.093 1.448 ( 13.928 -12.763 -0.000) 18.892 2.607 ( 19.669 -10.566 -0.000) 22.327 3.222 ( -0.244 2.960 -0.000) 2.970 3.975 ( 0.828 -13.233 0.000) 13.259 6.147 ( -22.870 15.775 0.000) 27.783 6.982 ( -13.436 5.086 0.000) 14.367 7.005 ( -7.957 -0.508 0.000) 7.973 9.339 ( -2.552 12.004 -0.000) 12.272 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 0.221 10.419) 10.421 1.499 ( 0.000 8.042 11.390) 13.943 2.967 ( 0.000 0.984 21.638) 21.660 3.350 ( 0.000 -2.535 6.111) 6.616 3.627 ( 0.000 18.048 5.507) 18.870 5.794 ( -0.000 -7.448 -32.360) 33.206 6.655 ( -0.000 -0.129 -18.789) 18.790 6.664 ( -0.000 1.176 -18.290) 18.327 9.628 ( -0.000 -10.104 1.930) 10.287 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -1.589 -0.742 7.951) 8.142 1.725 ( 0.556 10.650 10.065) 14.664 3.192 ( -0.299 0.031 16.293) 16.296 3.452 ( -7.560 -3.655 10.007) 13.063 3.897 ( 2.902 17.316 7.979) 19.286 5.337 ( 1.454 -6.687 -31.312) 32.051 6.418 ( 0.701 -1.058 -21.512) 21.549 6.461 ( -1.444 0.572 -20.557) 20.615 9.514 ( 3.705 -10.629 3.839) 11.893 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.975 -1.347 5.426) 5.675 1.956 ( 1.348 11.303 11.092) 15.893 3.322 ( 0.976 -3.159 9.282) 9.853 3.643 ( -10.488 -4.652 12.666) 17.090 4.110 ( 7.760 13.632 9.396) 18.285 4.932 ( 0.335 -4.524 -26.436) 26.822 6.138 ( 0.242 -0.917 -23.890) 23.909 6.251 ( -3.415 -0.819 -20.754) 21.049 9.418 ( 4.332 -7.453 6.028) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 1.004 -1.380 3.196) 3.623 2.204 ( 1.899 9.633 14.665) 17.648 3.298 ( 3.599 -6.593 1.607) 7.682 3.834 ( -6.577 -4.502 11.096) 13.662 4.263 ( 8.146 9.299 11.577) 16.937 4.632 ( -0.935 -3.010 -19.656) 19.907 5.893 ( -3.657 2.252 -22.082) 22.496 6.064 ( -5.928 -0.649 -19.366) 20.264 9.385 ( 3.452 -4.248 6.966) 8.859 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 2.868 -1.168 1.684) 3.525 2.435 ( 5.028 3.134 17.955) 18.907 3.175 ( 2.412 -4.533 -3.164) 6.031 3.878 ( 5.836 -5.876 3.296) 8.913 4.390 ( 4.991 1.709 11.876) 12.995 4.487 ( -6.883 3.306 -10.399) 12.901 5.800 ( -9.136 7.569 -16.518) 20.337 5.959 ( -10.031 2.319 -15.489) 18.599 9.384 ( 3.272 -3.451 6.418) 7.987 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 4.183 -1.132 0.732) 4.395 2.500 ( 11.100 -9.283 14.466) 20.461 3.126 ( -1.136 3.093 -2.797) 4.322 3.669 ( 12.841 -6.994 -4.213) 15.217 4.452 ( 6.327 -3.058 9.528) 11.839 4.613 ( -15.111 8.946 -2.843) 17.789 5.901 ( -14.926 12.309 -9.537) 21.569 6.012 ( -14.484 6.824 -9.009) 18.372 9.362 ( 4.509 -4.151 4.812) 7.792 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 5.320 -1.472 0.126) 5.521 2.338 ( 12.534 -14.466 6.473) 20.205 3.146 ( 2.355 2.702 -1.069) 3.740 3.408 ( 11.353 -4.404 -4.273) 12.905 4.398 ( 7.389 -5.702 4.461) 10.345 4.916 ( -19.331 11.690 -0.220) 22.592 6.191 ( -20.048 13.743 -2.342) 24.419 6.216 ( -16.756 9.987 -3.646) 19.845 9.297 ( 6.187 -3.648 2.541) 7.619 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 6.635 -1.944 -0.000) 6.914 2.063 ( 12.812 -14.692 0.000) 19.494 3.081 ( 8.416 -2.254 -0.000) 8.712 3.248 ( 6.847 -0.715 -0.000) 6.884 4.273 ( 5.834 -7.236 0.000) 9.295 5.293 ( -21.637 13.636 0.000) 25.575 6.483 ( -16.371 8.495 0.000) 18.444 6.577 ( -20.680 11.208 0.000) 23.522 9.218 ( 5.958 0.641 -0.000) 5.992 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 0.000 -0.446 6.430) 6.445 1.709 ( 0.000 8.783 7.160) 11.332 3.393 ( 0.000 -2.211 15.979) 16.131 3.578 ( 0.000 -2.718 14.087) 14.347 3.833 ( 0.000 16.167 12.525) 20.452 5.018 ( -0.000 -2.738 -35.271) 35.377 6.191 ( -0.000 -0.523 -22.097) 22.103 6.197 ( -0.000 0.178 -22.441) 22.442 9.679 ( -0.000 -8.075 2.321) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -0.412 -0.656 4.431) 4.498 1.917 ( -1.761 12.277 7.053) 14.267 3.501 ( 1.604 -4.694 10.904) 11.979 3.758 ( -6.226 -3.820 16.203) 17.774 4.141 ( 4.651 15.305 12.985) 20.602 4.634 ( -1.853 -0.349 -28.943) 29.004 5.893 ( 2.654 -1.143 -24.131) 24.303 5.968 ( -3.461 0.045 -22.769) 23.031 9.601 ( 2.456 -8.024 3.501) 9.093 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.018 -0.650 2.578) 2.847 2.190 ( -3.949 13.786 9.373) 17.132 3.475 ( 5.246 -8.696 4.326) 11.039 3.949 ( -4.907 -3.036 11.240) 12.635 4.328 ( 1.488 7.393 1.264) 7.646 4.455 ( 1.413 3.424 -3.814) 5.317 5.598 ( 0.292 1.213 -22.748) 22.782 5.766 ( -5.246 0.677 -21.773) 22.407 9.538 ( 2.156 -6.003 4.245) 7.662 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 2.610 -0.673 1.274) 2.982 2.516 ( -4.774 12.700 11.869) 18.026 3.302 ( 7.791 -10.930 -0.737) 13.443 4.054 ( 0.659 -0.846 6.490) 6.578 4.268 ( -0.871 -2.326 -10.351) 10.645 4.564 ( 4.125 3.819 13.614) 14.729 5.451 ( -4.914 7.383 -15.435) 17.802 5.632 ( -8.799 2.928 -17.934) 20.190 9.509 ( 1.102 -4.400 3.848) 5.948 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 3.687 -0.864 0.482) 3.818 2.807 ( 0.305 4.204 13.657) 14.292 3.067 ( 5.224 -6.870 -6.656) 10.899 3.911 ( 16.146 -9.788 0.053) 18.881 4.313 ( -13.664 8.226 -3.400) 16.307 4.650 ( 5.371 -2.128 7.526) 9.488 5.520 ( -9.324 12.393 -6.943) 16.992 5.667 ( -14.499 7.085 -8.449) 18.215 9.485 ( 1.465 -4.326 2.318) 5.122 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 4.445 -1.209 -0.000) 4.607 2.692 ( 12.328 -15.616 0.000) 19.896 3.078 ( -2.432 7.929 -0.000) 8.294 3.614 ( 15.587 -8.342 -0.000) 17.679 4.572 ( 7.725 -4.638 -0.000) 9.010 4.582 ( -17.154 10.284 0.000) 20.001 5.786 ( -15.971 15.666 0.000) 22.372 5.899 ( -16.635 9.090 0.000) 18.957 9.418 ( 3.682 -4.797 0.000) 6.047 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 0.000 -0.150 3.102) 3.106 1.831 ( 0.000 10.394 3.902) 11.103 3.686 ( 0.000 -4.677 9.854) 10.908 3.952 ( 0.000 -4.007 14.597) 15.137 4.180 ( 0.000 12.693 17.831) 21.887 4.282 ( -0.000 3.359 -24.147) 24.379 5.663 ( -0.000 -0.777 -24.381) 24.393 5.669 ( -0.000 -0.072 -23.792) 23.792 9.725 ( -0.000 -6.012 1.631) 6.229 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.965 0.044 1.855) 2.091 2.049 ( -4.814 14.662 4.512) 16.078 3.679 ( 4.140 -7.993 4.482) 10.055 3.922 ( -2.799 1.426 -12.509) 12.898 4.307 ( -3.113 0.064 15.085) 15.403 4.504 ( 2.549 10.456 16.248) 19.489 5.350 ( 2.253 -0.212 -23.556) 23.664 5.446 ( -4.151 1.497 -22.917) 23.338 9.664 ( 1.366 -6.361 1.902) 6.778 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 2.290 -0.003 0.738) 2.406 2.356 ( -8.303 16.367 4.438) 18.881 3.525 ( 7.913 -10.458 0.482) 13.123 3.911 ( -7.471 5.118 -6.441) 11.112 4.437 ( 8.122 -6.713 10.953) 15.198 4.710 ( 2.757 3.403 12.497) 13.242 5.169 ( -4.120 6.633 -12.065) 14.372 5.296 ( -6.685 4.290 -18.343) 19.989 9.603 ( 0.708 -5.427 1.478) 5.669 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 3.167 -0.372 -0.000) 3.189 2.668 ( -8.739 15.317 -0.000) 17.635 3.289 ( 10.191 -13.314 0.000) 16.766 4.055 ( -11.090 7.564 0.000) 13.424 4.225 ( 16.563 -10.422 -0.000) 19.569 4.770 ( 2.815 -1.462 -0.000) 3.172 5.275 ( -3.581 11.217 -0.000) 11.775 5.361 ( -14.305 6.697 0.000) 15.795 9.554 ( 0.132 -4.524 0.000) 4.526 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 0.000 0.319 0.895) 0.951 1.892 ( -0.000 12.223 1.471) 12.311 3.709 ( -0.000 2.886 -12.289) 12.623 3.835 ( -0.000 -5.841 3.274) 6.696 4.527 ( 0.000 -0.188 23.528) 23.529 4.626 ( 0.000 7.644 21.297) 22.627 5.100 ( -0.000 -1.038 -24.983) 25.005 5.134 ( 0.000 2.238 -23.222) 23.329 9.750 ( 0.000 -4.883 0.569) 4.916 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 1.561 0.409 -0.000) 1.614 2.105 ( -6.309 16.037 -0.000) 17.234 3.668 ( 2.969 -0.056 -0.000) 2.969 3.785 ( -2.595 -3.796 0.000) 4.598 4.732 ( 10.780 -5.287 -0.000) 12.007 4.779 ( -1.073 0.964 0.000) 1.442 4.982 ( -9.645 2.188 0.000) 9.890 4.984 ( -0.954 11.301 -0.000) 11.341 9.685 ( 0.946 -5.824 0.000) 5.900 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.000 0.222 8.946) 8.949 1.744 ( 0.000 13.003 11.904) 17.629 3.017 ( 0.000 3.004 16.234) 16.510 3.282 ( 0.000 -2.945 6.079) 6.755 4.030 ( 0.000 15.027 4.906) 15.808 5.576 ( -0.000 -11.347 -27.363) 29.622 6.619 ( -0.000 -3.566 -18.426) 18.768 6.689 ( -0.000 -0.085 -19.214) 19.214 9.363 ( -0.000 -11.143 3.898) 11.805 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -0.585 -0.217 7.137) 7.164 2.010 ( 3.453 14.046 11.303) 18.357 3.187 ( -0.843 -0.859 9.886) 9.959 3.382 ( -5.603 -1.695 10.360) 11.899 4.224 ( 4.284 10.702 7.598) 13.806 5.154 ( 0.431 -9.325 -25.257) 26.927 6.358 ( -0.755 -4.514 -20.101) 20.615 6.429 ( -1.413 -4.903 -21.716) 22.307 9.310 ( 2.441 -5.556 6.226) 8.694 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.142 -0.505 5.384) 5.410 2.237 ( 7.401 12.828 12.564) 19.422 3.227 ( 0.327 -4.922 2.796) 5.670 3.586 ( -6.992 0.295 13.048) 14.806 4.345 ( 8.241 7.057 8.672) 13.889 4.798 ( -0.646 -7.198 -20.968) 22.179 6.091 ( -3.284 -3.955 -20.775) 21.402 6.170 ( -5.908 -6.618 -18.618) 20.624 9.315 ( 3.547 -0.973 6.450) 7.425 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 1.728 -0.273 3.577) 3.981 2.399 ( 11.705 6.292 14.357) 19.563 3.167 ( -0.308 -3.773 -1.720) 4.158 3.793 ( -1.570 1.080 10.107) 10.285 4.390 ( 10.056 2.084 8.185) 13.132 4.560 ( -5.110 -3.012 -13.942) 15.151 5.922 ( -9.437 -1.234 -15.635) 18.304 6.009 ( -10.690 -3.269 -15.508) 19.117 9.337 ( 4.388 0.197 5.446) 6.996 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.000 -0.666 6.403) 6.438 1.977 ( 0.000 14.267 8.713) 16.717 3.332 ( 0.000 -3.386 11.505) 11.993 3.513 ( 0.000 -2.434 14.233) 14.440 4.208 ( 0.000 14.601 10.564) 18.022 4.929 ( -0.000 -5.115 -29.070) 29.516 6.160 ( -0.000 -2.530 -21.937) 22.082 6.192 ( -0.000 -1.323 -23.433) 23.470 9.471 ( -0.000 -8.643 4.840) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.131 -0.608 4.964) 5.002 2.243 ( 1.131 15.880 9.319) 18.447 3.362 ( 1.674 -7.553 5.682) 9.599 3.699 ( -3.719 -0.745 16.868) 17.290 4.436 ( 5.663 9.676 9.542) 14.723 4.595 ( -2.133 -3.199 -21.895) 22.230 5.862 ( 0.807 -2.016 -22.626) 22.730 5.940 ( -4.470 -3.154 -21.347) 22.037 9.440 ( 1.276 -5.016 4.755) 7.028 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 1.658 -0.418 3.359) 3.769 2.518 ( 2.340 14.176 11.968) 18.699 3.254 ( 3.910 -10.232 -0.176) 10.954 3.920 ( -1.028 0.672 15.166) 15.216 4.363 ( -3.787 -2.348 -15.945) 16.556 4.562 ( 8.312 4.182 9.550) 13.334 5.645 ( -4.787 2.129 -17.821) 18.575 5.747 ( -7.727 -2.721 -18.166) 19.928 9.433 ( 1.187 -2.671 3.785) 4.782 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 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 1.758) 3.877 2.722 ( 7.985 0.952 13.442) 15.664 3.107 ( 0.116 -1.956 -3.647) 4.140 3.978 ( 13.186 -4.058 5.156) 14.728 4.292 ( -12.225 3.110 -7.828) 14.846 4.608 ( 6.860 0.053 9.149) 11.435 5.628 ( -9.487 6.789 -9.694) 15.168 5.673 ( -14.410 0.782 -13.094) 19.486 9.429 ( 1.491 -2.157 2.658) 3.734 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 4.833 -0.033 0.512) 4.860 2.605 ( 11.106 -15.372 5.306) 19.692 3.167 ( -0.297 9.167 0.213) 9.175 3.742 ( 17.561 -4.737 -1.754) 18.273 4.481 ( -18.418 6.208 -1.844) 19.523 4.587 ( 8.707 -3.784 5.508) 10.976 5.774 ( -16.065 7.639 -3.078) 18.053 5.811 ( -18.655 6.662 -5.738) 20.623 9.405 ( 3.103 -1.761 1.525) 3.880 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 5.916 -0.056 -0.000) 5.917 2.328 ( 10.609 -16.217 0.000) 19.379 3.232 ( 4.890 5.585 -0.000) 7.424 3.500 ( 15.196 -1.879 -0.000) 15.312 4.449 ( 9.526 -7.099 -0.000) 11.880 4.785 ( -22.705 7.626 0.000) 23.951 6.067 ( -20.137 5.731 0.000) 20.936 6.083 ( -21.347 9.256 0.000) 23.267 9.357 ( 5.352 0.680 -0.000) 5.395 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.000 -0.258 3.781) 3.789 2.145 ( -0.000 16.486 6.223) 17.622 3.538 ( -0.000 -8.390 6.806) 10.803 3.882 ( -0.000 -1.539 14.731) 14.811 4.336 ( 0.000 0.948 -18.737) 18.761 4.485 ( 0.000 12.129 13.412) 18.083 5.635 ( -0.000 -1.761 -24.254) 24.318 5.674 ( 0.000 0.368 -21.719) 21.722 9.563 ( 0.000 -7.256 3.124) 7.900 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 1.295 0.023 2.591) 2.896 2.429 ( -2.286 18.149 6.752) 19.499 3.451 ( 4.321 -12.105 2.366) 13.069 3.973 ( -3.732 3.193 -4.163) 6.438 4.287 ( 0.404 -1.934 9.158) 9.369 4.696 ( 5.339 5.565 10.227) 12.808 5.361 ( -3.477 0.602 -21.601) 21.887 5.489 ( -2.777 2.362 -17.182) 17.564 9.519 ( 0.025 -5.581 2.255) 6.020 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 3.049 0.128 1.145) 3.259 2.741 ( -3.667 16.824 6.303) 18.336 3.237 ( 7.496 -14.506 -0.805) 16.348 4.031 ( -10.397 4.748 -5.707) 12.776 4.283 ( 15.310 -6.098 7.998) 18.317 4.756 ( 4.342 1.007 6.494) 7.877 5.305 ( -14.500 3.848 -11.106) 18.666 5.418 ( -2.947 6.364 -8.523) 11.038 9.488 ( -0.662 -4.147 1.178) 4.361 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 4.218 0.016 -0.000) 4.218 2.945 ( 9.871 -16.804 0.000) 19.489 3.009 ( -3.290 14.428 -0.000) 14.798 4.018 ( 18.005 -7.479 -0.000) 19.496 4.214 ( -13.138 6.045 0.000) 14.462 4.739 ( 6.384 -1.512 -0.000) 6.561 5.491 ( -19.258 4.820 0.000) 19.852 5.520 ( -7.446 9.273 -0.000) 11.893 9.458 ( 0.175 -3.152 0.000) 3.156 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.000 0.410 1.277) 1.342 2.253 ( -0.000 18.592 2.884) 18.814 3.642 ( -0.000 -11.125 2.308) 11.362 3.797 ( 0.000 4.593 -9.304) 10.376 4.516 ( 0.000 -0.855 22.986) 23.002 4.795 ( 0.000 5.486 13.092) 14.195 5.072 ( -0.000 -1.211 -25.213) 25.242 5.235 ( 0.000 6.902 -16.036) 17.458 9.610 ( -0.000 -6.850 1.030) 6.927 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 1.895 0.432 -0.000) 1.944 2.514 ( -4.029 19.326 -0.000) 19.742 3.476 ( 5.697 -13.374 0.000) 14.537 3.841 ( -6.549 4.829 0.000) 8.137 4.608 ( 16.319 -5.358 -0.000) 17.176 4.807 ( 0.671 1.432 -0.000) 1.582 5.021 ( -15.226 1.222 0.000) 15.275 5.251 ( 0.204 10.981 -0.000) 10.983 9.544 ( -0.503 -5.962 0.000) 5.983 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 0.000 -0.205 4.342) 4.347 2.544 ( -0.000 18.193 8.447) 20.058 3.309 ( -0.000 -11.839 2.142) 12.031 3.897 ( 0.000 3.018 17.338) 17.599 4.316 ( 0.000 -2.772 -15.731) 15.973 4.677 ( 0.000 4.851 9.771) 10.909 5.581 ( -0.000 -3.108 -22.712) 22.924 5.658 ( 0.000 -2.770 -15.644) 15.887 9.445 ( -0.000 -2.427 2.456) 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: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 1.375 -0.062 3.104) 3.396 2.834 ( 1.936 16.275 8.628) 18.523 3.144 ( 2.259 -13.948 -1.434) 14.202 4.057 ( -5.353 3.173 -5.461) 8.279 4.230 ( 5.511 -2.053 11.856) 13.235 4.761 ( 5.746 0.811 6.031) 8.370 5.356 ( -9.825 -1.127 -19.610) 21.962 5.515 ( -2.475 -1.250 -7.911) 8.383 9.444 ( 0.140 -0.654 0.674) 0.949 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 0.000 0.215 1.681) 1.695 2.694 ( -0.000 19.700 4.052) 20.113 3.338 ( -0.000 -15.536 0.595) 15.547 3.895 ( 0.000 3.466 -7.497) 8.259 4.493 ( 0.000 -0.692 22.217) 22.228 4.854 ( 0.000 0.402 4.968) 4.984 5.051 ( 0.000 -0.643 -23.609) 23.618 5.398 ( -0.000 5.561 -6.648) 8.667 9.477 ( -0.000 -4.097 0.591) 4.139 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 1.912 0.143 -0.000) 1.917 2.949 ( -1.603 18.576 -0.000) 18.645 3.121 ( 4.851 -17.623 0.000) 18.278 3.922 ( -7.199 1.501 0.000) 7.354 4.511 ( 20.494 -2.684 -0.000) 20.669 4.840 ( 2.322 1.311 -0.000) 2.667 5.039 ( -19.962 0.521 0.000) 19.969 5.426 ( -1.594 3.552 -0.000) 3.893 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 1907.794 1907.794 1907.794 -0.000 -0.000 0.000 3/30375 20.0 184.793 184.793 184.793 -0.000 -0.000 0.000 3/30375 30.0 49.341 49.341 49.341 -0.000 -0.000 0.000 3/30375 40.0 22.758 22.758 22.758 -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 9.917 9.917 9.917 -0.000 -0.000 0.000 3/30375 70.0 7.716 7.716 7.716 -0.000 -0.000 0.000 3/30375 80.0 6.340 6.340 6.340 -0.000 -0.000 0.000 3/30375 90.0 5.400 5.400 5.400 -0.000 -0.000 0.000 3/30375 100.0 4.717 4.717 4.717 -0.000 -0.000 0.000 3/30375 110.0 4.195 4.195 4.195 -0.000 -0.000 0.000 3/30375 120.0 3.783 3.783 3.783 -0.000 -0.000 0.000 3/30375 130.0 3.449 3.449 3.449 -0.000 -0.000 0.000 3/30375 140.0 3.172 3.172 3.172 -0.000 -0.000 0.000 3/30375 150.0 2.937 2.937 2.937 -0.000 -0.000 0.000 3/30375 160.0 2.737 2.737 2.737 -0.000 -0.000 0.000 3/30375 170.0 2.562 2.562 2.562 -0.000 -0.000 0.000 3/30375 180.0 2.410 2.410 2.410 -0.000 -0.000 0.000 3/30375 190.0 2.275 2.275 2.275 -0.000 -0.000 0.000 3/30375 200.0 2.155 2.155 2.155 -0.000 -0.000 0.000 3/30375 210.0 2.047 2.047 2.047 -0.000 -0.000 0.000 3/30375 220.0 1.949 1.949 1.949 -0.000 -0.000 0.000 3/30375 230.0 1.861 1.861 1.861 -0.000 -0.000 0.000 3/30375 240.0 1.781 1.781 1.781 -0.000 -0.000 0.000 3/30375 250.0 1.707 1.707 1.707 -0.000 -0.000 0.000 3/30375 260.0 1.639 1.639 1.639 -0.000 -0.000 0.000 3/30375 270.0 1.576 1.576 1.576 -0.000 -0.000 0.000 3/30375 280.0 1.519 1.519 1.519 -0.000 -0.000 0.000 3/30375 290.0 1.465 1.465 1.465 -0.000 -0.000 0.000 3/30375 300.0 1.415 1.415 1.415 -0.000 -0.000 0.000 3/30375 310.0 1.368 1.368 1.368 -0.000 -0.000 0.000 3/30375 320.0 1.325 1.325 1.325 -0.000 -0.000 0.000 3/30375 330.0 1.284 1.284 1.284 -0.000 -0.000 0.000 3/30375 340.0 1.245 1.245 1.245 -0.000 -0.000 0.000 3/30375 350.0 1.209 1.209 1.209 -0.000 -0.000 0.000 3/30375 360.0 1.175 1.175 1.175 -0.000 -0.000 0.000 3/30375 370.0 1.143 1.143 1.143 -0.000 -0.000 0.000 3/30375 380.0 1.112 1.112 1.112 -0.000 -0.000 0.000 3/30375 390.0 1.083 1.083 1.083 -0.000 -0.000 0.000 3/30375 400.0 1.056 1.056 1.056 -0.000 -0.000 0.000 3/30375 410.0 1.030 1.030 1.030 -0.000 -0.000 0.000 3/30375 420.0 1.005 1.005 1.005 -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 0.959 0.959 0.959 -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 0.917 0.917 0.917 -0.000 -0.000 0.000 3/30375 470.0 0.897 0.897 0.897 -0.000 -0.000 0.000 3/30375 480.0 0.878 0.878 0.878 -0.000 -0.000 0.000 3/30375 490.0 0.860 0.860 0.860 -0.000 -0.000 0.000 3/30375 500.0 0.843 0.843 0.843 -0.000 -0.000 0.000 3/30375 510.0 0.826 0.826 0.826 -0.000 -0.000 0.000 3/30375 520.0 0.810 0.810 0.810 -0.000 -0.000 0.000 3/30375 530.0 0.795 0.795 0.795 -0.000 -0.000 0.000 3/30375 540.0 0.780 0.780 0.780 -0.000 -0.000 0.000 3/30375 550.0 0.766 0.766 0.766 -0.000 -0.000 0.000 3/30375 560.0 0.752 0.752 0.752 -0.000 -0.000 0.000 3/30375 570.0 0.739 0.739 0.739 -0.000 -0.000 0.000 3/30375 580.0 0.726 0.726 0.726 -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 0.690 0.690 0.690 -0.000 -0.000 0.000 3/30375 620.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/30375 630.0 0.668 0.668 0.668 -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 0.628 0.628 0.628 -0.000 -0.000 0.000 3/30375 680.0 0.619 0.619 0.619 -0.000 -0.000 0.000 3/30375 690.0 0.610 0.610 0.610 -0.000 -0.000 0.000 3/30375 700.0 0.601 0.601 0.601 -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 0.561 0.561 0.561 -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 0.513 0.513 0.513 -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 0.489 0.489 0.489 -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 0.478 0.478 0.478 -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 0.462 0.462 0.462 -0.000 -0.000 0.000 3/30375 920.0 0.457 0.457 0.457 -0.000 -0.000 0.000 3/30375 930.0 0.452 0.452 0.452 -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 0.438 0.438 0.438 -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 0.429 0.429 0.429 -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 2026-01-07 18:31:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|