----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:52:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.157813890000000 2.157813890000000 b 2.157813890000000 0.000000000000000 2.157813890000000 c 2.157813890000000 2.157813890000000 0.000000000000000 Atomic positions (fractional): *1 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 2 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 *3 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.315627780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.315627780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.315627780000000 Atomic positions (fractional): *1 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 1 2 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 2 3 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 1 4 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 2 5 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 1 6 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 2 7 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 1 8 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 2 *9 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 3 10 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 3 11 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 3 12 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.631255560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.631255560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.631255560000000 Atomic positions (fractional): *1 Be 0.12500000000000 0.12500000000000 0.37500000000000 9.012 > 1 2 Be 0.62500000000000 0.12500000000000 0.37500000000000 9.012 > 1 3 Be 0.12500000000000 0.62500000000000 0.37500000000000 9.012 > 1 4 Be 0.62500000000000 0.62500000000000 0.37500000000000 9.012 > 1 5 Be 0.12500000000000 0.12500000000000 0.87500000000000 9.012 > 1 6 Be 0.62500000000000 0.12500000000000 0.87500000000000 9.012 > 1 7 Be 0.12500000000000 0.62500000000000 0.87500000000000 9.012 > 1 8 Be 0.62500000000000 0.62500000000000 0.87500000000000 9.012 > 1 9 Be 0.12500000000000 0.37500000000000 0.37500000000000 9.012 > 2 10 Be 0.62500000000000 0.37500000000000 0.37500000000000 9.012 > 2 11 Be 0.12500000000000 0.87500000000000 0.37500000000000 9.012 > 2 12 Be 0.62500000000000 0.87500000000000 0.37500000000000 9.012 > 2 13 Be 0.12500000000000 0.37500000000000 0.87500000000000 9.012 > 2 14 Be 0.62500000000000 0.37500000000000 0.87500000000000 9.012 > 2 15 Be 0.12500000000000 0.87500000000000 0.87500000000000 9.012 > 2 16 Be 0.62500000000000 0.87500000000000 0.87500000000000 9.012 > 2 17 Be 0.12500000000000 0.37500000000000 0.12500000000000 9.012 > 1 18 Be 0.62500000000000 0.37500000000000 0.12500000000000 9.012 > 1 19 Be 0.12500000000000 0.87500000000000 0.12500000000000 9.012 > 1 20 Be 0.62500000000000 0.87500000000000 0.12500000000000 9.012 > 1 21 Be 0.12500000000000 0.37500000000000 0.62500000000000 9.012 > 1 22 Be 0.62500000000000 0.37500000000000 0.62500000000000 9.012 > 1 23 Be 0.12500000000000 0.87500000000000 0.62500000000000 9.012 > 1 24 Be 0.62500000000000 0.87500000000000 0.62500000000000 9.012 > 1 25 Be 0.12500000000000 0.12500000000000 0.12500000000000 9.012 > 2 26 Be 0.62500000000000 0.12500000000000 0.12500000000000 9.012 > 2 27 Be 0.12500000000000 0.62500000000000 0.12500000000000 9.012 > 2 28 Be 0.62500000000000 0.62500000000000 0.12500000000000 9.012 > 2 29 Be 0.12500000000000 0.12500000000000 0.62500000000000 9.012 > 2 30 Be 0.62500000000000 0.12500000000000 0.62500000000000 9.012 > 2 31 Be 0.12500000000000 0.62500000000000 0.62500000000000 9.012 > 2 32 Be 0.62500000000000 0.62500000000000 0.62500000000000 9.012 > 2 33 Be 0.37500000000000 0.12500000000000 0.12500000000000 9.012 > 1 34 Be 0.87500000000000 0.12500000000000 0.12500000000000 9.012 > 1 35 Be 0.37500000000000 0.62500000000000 0.12500000000000 9.012 > 1 36 Be 0.87500000000000 0.62500000000000 0.12500000000000 9.012 > 1 37 Be 0.37500000000000 0.12500000000000 0.62500000000000 9.012 > 1 38 Be 0.87500000000000 0.12500000000000 0.62500000000000 9.012 > 1 39 Be 0.37500000000000 0.62500000000000 0.62500000000000 9.012 > 1 40 Be 0.87500000000000 0.62500000000000 0.62500000000000 9.012 > 1 41 Be 0.37500000000000 0.37500000000000 0.12500000000000 9.012 > 2 42 Be 0.87500000000000 0.37500000000000 0.12500000000000 9.012 > 2 43 Be 0.37500000000000 0.87500000000000 0.12500000000000 9.012 > 2 44 Be 0.87500000000000 0.87500000000000 0.12500000000000 9.012 > 2 45 Be 0.37500000000000 0.37500000000000 0.62500000000000 9.012 > 2 46 Be 0.87500000000000 0.37500000000000 0.62500000000000 9.012 > 2 47 Be 0.37500000000000 0.87500000000000 0.62500000000000 9.012 > 2 48 Be 0.87500000000000 0.87500000000000 0.62500000000000 9.012 > 2 49 Be 0.37500000000000 0.37500000000000 0.37500000000000 9.012 > 1 50 Be 0.87500000000000 0.37500000000000 0.37500000000000 9.012 > 1 51 Be 0.37500000000000 0.87500000000000 0.37500000000000 9.012 > 1 52 Be 0.87500000000000 0.87500000000000 0.37500000000000 9.012 > 1 53 Be 0.37500000000000 0.37500000000000 0.87500000000000 9.012 > 1 54 Be 0.87500000000000 0.37500000000000 0.87500000000000 9.012 > 1 55 Be 0.37500000000000 0.87500000000000 0.87500000000000 9.012 > 1 56 Be 0.87500000000000 0.87500000000000 0.87500000000000 9.012 > 1 57 Be 0.37500000000000 0.12500000000000 0.37500000000000 9.012 > 2 58 Be 0.87500000000000 0.12500000000000 0.37500000000000 9.012 > 2 59 Be 0.37500000000000 0.62500000000000 0.37500000000000 9.012 > 2 60 Be 0.87500000000000 0.62500000000000 0.37500000000000 9.012 > 2 61 Be 0.37500000000000 0.12500000000000 0.87500000000000 9.012 > 2 62 Be 0.87500000000000 0.12500000000000 0.87500000000000 9.012 > 2 63 Be 0.37500000000000 0.62500000000000 0.87500000000000 9.012 > 2 64 Be 0.87500000000000 0.62500000000000 0.87500000000000 9.012 > 2 *65 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 3 66 C 0.50000000000000 0.00000000000000 0.00000000000000 12.011 > 3 67 C 0.00000000000000 0.50000000000000 0.00000000000000 12.011 > 3 68 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 3 69 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 3 70 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 3 71 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 3 72 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 3 73 C 0.00000000000000 0.25000000000000 0.25000000000000 12.011 > 3 74 C 0.50000000000000 0.25000000000000 0.25000000000000 12.011 > 3 75 C 0.00000000000000 0.75000000000000 0.25000000000000 12.011 > 3 76 C 0.50000000000000 0.75000000000000 0.25000000000000 12.011 > 3 77 C 0.00000000000000 0.25000000000000 0.75000000000000 12.011 > 3 78 C 0.50000000000000 0.25000000000000 0.75000000000000 12.011 > 3 79 C 0.00000000000000 0.75000000000000 0.75000000000000 12.011 > 3 80 C 0.50000000000000 0.75000000000000 0.75000000000000 12.011 > 3 81 C 0.25000000000000 0.00000000000000 0.25000000000000 12.011 > 3 82 C 0.75000000000000 0.00000000000000 0.25000000000000 12.011 > 3 83 C 0.25000000000000 0.50000000000000 0.25000000000000 12.011 > 3 84 C 0.75000000000000 0.50000000000000 0.25000000000000 12.011 > 3 85 C 0.25000000000000 0.00000000000000 0.75000000000000 12.011 > 3 86 C 0.75000000000000 0.00000000000000 0.75000000000000 12.011 > 3 87 C 0.25000000000000 0.50000000000000 0.75000000000000 12.011 > 3 88 C 0.75000000000000 0.50000000000000 0.75000000000000 12.011 > 3 89 C 0.25000000000000 0.25000000000000 0.00000000000000 12.011 > 3 90 C 0.75000000000000 0.25000000000000 0.00000000000000 12.011 > 3 91 C 0.25000000000000 0.75000000000000 0.00000000000000 12.011 > 3 92 C 0.75000000000000 0.75000000000000 0.00000000000000 12.011 > 3 93 C 0.25000000000000 0.25000000000000 0.50000000000000 12.011 > 3 94 C 0.75000000000000 0.25000000000000 0.50000000000000 12.011 > 3 95 C 0.25000000000000 0.75000000000000 0.50000000000000 12.011 > 3 96 C 0.75000000000000 0.75000000000000 0.50000000000000 12.011 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9781542 0.0000000 0.0000000 0.0000000 6.9781542 0.0000000 0.0000000 0.0000000 6.9781542 -------------------------- Born effective charges -------------------------- 1 Be 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 2 Be 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 3 C -3.0416554 0.0000000 0.0000000 0.0000000 -3.0416554 0.0000000 0.0000000 0.0000000 -3.0416554 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:52:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.157813890000000 2.157813890000000 b 2.157813890000000 0.000000000000000 2.157813890000000 c 2.157813890000000 2.157813890000000 0.000000000000000 Atomic positions (fractional): 1 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 2 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 3 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.631255560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.631255560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.631255560000000 Atomic positions (fractional): 1 Be 0.12500000000000 0.12500000000000 0.37500000000000 9.012 > 1 2 Be 0.62500000000000 0.12500000000000 0.37500000000000 9.012 > 1 3 Be 0.12500000000000 0.62500000000000 0.37500000000000 9.012 > 1 4 Be 0.62500000000000 0.62500000000000 0.37500000000000 9.012 > 1 5 Be 0.12500000000000 0.12500000000000 0.87500000000000 9.012 > 1 6 Be 0.62500000000000 0.12500000000000 0.87500000000000 9.012 > 1 7 Be 0.12500000000000 0.62500000000000 0.87500000000000 9.012 > 1 8 Be 0.62500000000000 0.62500000000000 0.87500000000000 9.012 > 1 9 Be 0.12500000000000 0.37500000000000 0.37500000000000 9.012 > 9 10 Be 0.62500000000000 0.37500000000000 0.37500000000000 9.012 > 9 11 Be 0.12500000000000 0.87500000000000 0.37500000000000 9.012 > 9 12 Be 0.62500000000000 0.87500000000000 0.37500000000000 9.012 > 9 13 Be 0.12500000000000 0.37500000000000 0.87500000000000 9.012 > 9 14 Be 0.62500000000000 0.37500000000000 0.87500000000000 9.012 > 9 15 Be 0.12500000000000 0.87500000000000 0.87500000000000 9.012 > 9 16 Be 0.62500000000000 0.87500000000000 0.87500000000000 9.012 > 9 17 Be 0.12500000000000 0.37500000000000 0.12500000000000 9.012 > 1 18 Be 0.62500000000000 0.37500000000000 0.12500000000000 9.012 > 1 19 Be 0.12500000000000 0.87500000000000 0.12500000000000 9.012 > 1 20 Be 0.62500000000000 0.87500000000000 0.12500000000000 9.012 > 1 21 Be 0.12500000000000 0.37500000000000 0.62500000000000 9.012 > 1 22 Be 0.62500000000000 0.37500000000000 0.62500000000000 9.012 > 1 23 Be 0.12500000000000 0.87500000000000 0.62500000000000 9.012 > 1 24 Be 0.62500000000000 0.87500000000000 0.62500000000000 9.012 > 1 25 Be 0.12500000000000 0.12500000000000 0.12500000000000 9.012 > 9 26 Be 0.62500000000000 0.12500000000000 0.12500000000000 9.012 > 9 27 Be 0.12500000000000 0.62500000000000 0.12500000000000 9.012 > 9 28 Be 0.62500000000000 0.62500000000000 0.12500000000000 9.012 > 9 29 Be 0.12500000000000 0.12500000000000 0.62500000000000 9.012 > 9 30 Be 0.62500000000000 0.12500000000000 0.62500000000000 9.012 > 9 31 Be 0.12500000000000 0.62500000000000 0.62500000000000 9.012 > 9 32 Be 0.62500000000000 0.62500000000000 0.62500000000000 9.012 > 9 33 Be 0.37500000000000 0.12500000000000 0.12500000000000 9.012 > 1 34 Be 0.87500000000000 0.12500000000000 0.12500000000000 9.012 > 1 35 Be 0.37500000000000 0.62500000000000 0.12500000000000 9.012 > 1 36 Be 0.87500000000000 0.62500000000000 0.12500000000000 9.012 > 1 37 Be 0.37500000000000 0.12500000000000 0.62500000000000 9.012 > 1 38 Be 0.87500000000000 0.12500000000000 0.62500000000000 9.012 > 1 39 Be 0.37500000000000 0.62500000000000 0.62500000000000 9.012 > 1 40 Be 0.87500000000000 0.62500000000000 0.62500000000000 9.012 > 1 41 Be 0.37500000000000 0.37500000000000 0.12500000000000 9.012 > 9 42 Be 0.87500000000000 0.37500000000000 0.12500000000000 9.012 > 9 43 Be 0.37500000000000 0.87500000000000 0.12500000000000 9.012 > 9 44 Be 0.87500000000000 0.87500000000000 0.12500000000000 9.012 > 9 45 Be 0.37500000000000 0.37500000000000 0.62500000000000 9.012 > 9 46 Be 0.87500000000000 0.37500000000000 0.62500000000000 9.012 > 9 47 Be 0.37500000000000 0.87500000000000 0.62500000000000 9.012 > 9 48 Be 0.87500000000000 0.87500000000000 0.62500000000000 9.012 > 9 49 Be 0.37500000000000 0.37500000000000 0.37500000000000 9.012 > 1 50 Be 0.87500000000000 0.37500000000000 0.37500000000000 9.012 > 1 51 Be 0.37500000000000 0.87500000000000 0.37500000000000 9.012 > 1 52 Be 0.87500000000000 0.87500000000000 0.37500000000000 9.012 > 1 53 Be 0.37500000000000 0.37500000000000 0.87500000000000 9.012 > 1 54 Be 0.87500000000000 0.37500000000000 0.87500000000000 9.012 > 1 55 Be 0.37500000000000 0.87500000000000 0.87500000000000 9.012 > 1 56 Be 0.87500000000000 0.87500000000000 0.87500000000000 9.012 > 1 57 Be 0.37500000000000 0.12500000000000 0.37500000000000 9.012 > 9 58 Be 0.87500000000000 0.12500000000000 0.37500000000000 9.012 > 9 59 Be 0.37500000000000 0.62500000000000 0.37500000000000 9.012 > 9 60 Be 0.87500000000000 0.62500000000000 0.37500000000000 9.012 > 9 61 Be 0.37500000000000 0.12500000000000 0.87500000000000 9.012 > 9 62 Be 0.87500000000000 0.12500000000000 0.87500000000000 9.012 > 9 63 Be 0.37500000000000 0.62500000000000 0.87500000000000 9.012 > 9 64 Be 0.87500000000000 0.62500000000000 0.87500000000000 9.012 > 9 65 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 65 66 C 0.50000000000000 0.00000000000000 0.00000000000000 12.011 > 65 67 C 0.00000000000000 0.50000000000000 0.00000000000000 12.011 > 65 68 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 65 69 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 65 70 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 65 71 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 65 72 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 65 73 C 0.00000000000000 0.25000000000000 0.25000000000000 12.011 > 65 74 C 0.50000000000000 0.25000000000000 0.25000000000000 12.011 > 65 75 C 0.00000000000000 0.75000000000000 0.25000000000000 12.011 > 65 76 C 0.50000000000000 0.75000000000000 0.25000000000000 12.011 > 65 77 C 0.00000000000000 0.25000000000000 0.75000000000000 12.011 > 65 78 C 0.50000000000000 0.25000000000000 0.75000000000000 12.011 > 65 79 C 0.00000000000000 0.75000000000000 0.75000000000000 12.011 > 65 80 C 0.50000000000000 0.75000000000000 0.75000000000000 12.011 > 65 81 C 0.25000000000000 0.00000000000000 0.25000000000000 12.011 > 65 82 C 0.75000000000000 0.00000000000000 0.25000000000000 12.011 > 65 83 C 0.25000000000000 0.50000000000000 0.25000000000000 12.011 > 65 84 C 0.75000000000000 0.50000000000000 0.25000000000000 12.011 > 65 85 C 0.25000000000000 0.00000000000000 0.75000000000000 12.011 > 65 86 C 0.75000000000000 0.00000000000000 0.75000000000000 12.011 > 65 87 C 0.25000000000000 0.50000000000000 0.75000000000000 12.011 > 65 88 C 0.75000000000000 0.50000000000000 0.75000000000000 12.011 > 65 89 C 0.25000000000000 0.25000000000000 0.00000000000000 12.011 > 65 90 C 0.75000000000000 0.25000000000000 0.00000000000000 12.011 > 65 91 C 0.25000000000000 0.75000000000000 0.00000000000000 12.011 > 65 92 C 0.75000000000000 0.75000000000000 0.00000000000000 12.011 > 65 93 C 0.25000000000000 0.25000000000000 0.50000000000000 12.011 > 65 94 C 0.75000000000000 0.25000000000000 0.50000000000000 12.011 > 65 95 C 0.25000000000000 0.75000000000000 0.50000000000000 12.011 > 65 96 C 0.75000000000000 0.75000000000000 0.50000000000000 12.011 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9781542 0.0000000 0.0000000 0.0000000 6.9781542 0.0000000 0.0000000 0.0000000 6.9781542 -------------------------- Born effective charges -------------------------- 1 Be 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 2 Be 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 3 C -3.0416554 0.0000000 0.0000000 0.0000000 -3.0416554 0.0000000 0.0000000 0.0000000 -3.0416554 ---------------------------------------------------------------------------- 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 (xyz) -0.00000003 (xyz) -0.00000003 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:52:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:24]------------------------- 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 2.157813890000000 2.157813890000000 b 2.157813890000000 0.000000000000000 2.157813890000000 c 2.157813890000000 2.157813890000000 0.000000000000000 Atomic positions (fractional): 1 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 2 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 3 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.631255560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.631255560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.631255560000000 Atomic positions (fractional): 1 Be 0.12500000000000 0.12500000000000 0.37500000000000 9.012 > 1 2 Be 0.62500000000000 0.12500000000000 0.37500000000000 9.012 > 1 3 Be 0.12500000000000 0.62500000000000 0.37500000000000 9.012 > 1 4 Be 0.62500000000000 0.62500000000000 0.37500000000000 9.012 > 1 5 Be 0.12500000000000 0.12500000000000 0.87500000000000 9.012 > 1 6 Be 0.62500000000000 0.12500000000000 0.87500000000000 9.012 > 1 7 Be 0.12500000000000 0.62500000000000 0.87500000000000 9.012 > 1 8 Be 0.62500000000000 0.62500000000000 0.87500000000000 9.012 > 1 9 Be 0.12500000000000 0.37500000000000 0.37500000000000 9.012 > 9 10 Be 0.62500000000000 0.37500000000000 0.37500000000000 9.012 > 9 11 Be 0.12500000000000 0.87500000000000 0.37500000000000 9.012 > 9 12 Be 0.62500000000000 0.87500000000000 0.37500000000000 9.012 > 9 13 Be 0.12500000000000 0.37500000000000 0.87500000000000 9.012 > 9 14 Be 0.62500000000000 0.37500000000000 0.87500000000000 9.012 > 9 15 Be 0.12500000000000 0.87500000000000 0.87500000000000 9.012 > 9 16 Be 0.62500000000000 0.87500000000000 0.87500000000000 9.012 > 9 17 Be 0.12500000000000 0.37500000000000 0.12500000000000 9.012 > 1 18 Be 0.62500000000000 0.37500000000000 0.12500000000000 9.012 > 1 19 Be 0.12500000000000 0.87500000000000 0.12500000000000 9.012 > 1 20 Be 0.62500000000000 0.87500000000000 0.12500000000000 9.012 > 1 21 Be 0.12500000000000 0.37500000000000 0.62500000000000 9.012 > 1 22 Be 0.62500000000000 0.37500000000000 0.62500000000000 9.012 > 1 23 Be 0.12500000000000 0.87500000000000 0.62500000000000 9.012 > 1 24 Be 0.62500000000000 0.87500000000000 0.62500000000000 9.012 > 1 25 Be 0.12500000000000 0.12500000000000 0.12500000000000 9.012 > 9 26 Be 0.62500000000000 0.12500000000000 0.12500000000000 9.012 > 9 27 Be 0.12500000000000 0.62500000000000 0.12500000000000 9.012 > 9 28 Be 0.62500000000000 0.62500000000000 0.12500000000000 9.012 > 9 29 Be 0.12500000000000 0.12500000000000 0.62500000000000 9.012 > 9 30 Be 0.62500000000000 0.12500000000000 0.62500000000000 9.012 > 9 31 Be 0.12500000000000 0.62500000000000 0.62500000000000 9.012 > 9 32 Be 0.62500000000000 0.62500000000000 0.62500000000000 9.012 > 9 33 Be 0.37500000000000 0.12500000000000 0.12500000000000 9.012 > 1 34 Be 0.87500000000000 0.12500000000000 0.12500000000000 9.012 > 1 35 Be 0.37500000000000 0.62500000000000 0.12500000000000 9.012 > 1 36 Be 0.87500000000000 0.62500000000000 0.12500000000000 9.012 > 1 37 Be 0.37500000000000 0.12500000000000 0.62500000000000 9.012 > 1 38 Be 0.87500000000000 0.12500000000000 0.62500000000000 9.012 > 1 39 Be 0.37500000000000 0.62500000000000 0.62500000000000 9.012 > 1 40 Be 0.87500000000000 0.62500000000000 0.62500000000000 9.012 > 1 41 Be 0.37500000000000 0.37500000000000 0.12500000000000 9.012 > 9 42 Be 0.87500000000000 0.37500000000000 0.12500000000000 9.012 > 9 43 Be 0.37500000000000 0.87500000000000 0.12500000000000 9.012 > 9 44 Be 0.87500000000000 0.87500000000000 0.12500000000000 9.012 > 9 45 Be 0.37500000000000 0.37500000000000 0.62500000000000 9.012 > 9 46 Be 0.87500000000000 0.37500000000000 0.62500000000000 9.012 > 9 47 Be 0.37500000000000 0.87500000000000 0.62500000000000 9.012 > 9 48 Be 0.87500000000000 0.87500000000000 0.62500000000000 9.012 > 9 49 Be 0.37500000000000 0.37500000000000 0.37500000000000 9.012 > 1 50 Be 0.87500000000000 0.37500000000000 0.37500000000000 9.012 > 1 51 Be 0.37500000000000 0.87500000000000 0.37500000000000 9.012 > 1 52 Be 0.87500000000000 0.87500000000000 0.37500000000000 9.012 > 1 53 Be 0.37500000000000 0.37500000000000 0.87500000000000 9.012 > 1 54 Be 0.87500000000000 0.37500000000000 0.87500000000000 9.012 > 1 55 Be 0.37500000000000 0.87500000000000 0.87500000000000 9.012 > 1 56 Be 0.87500000000000 0.87500000000000 0.87500000000000 9.012 > 1 57 Be 0.37500000000000 0.12500000000000 0.37500000000000 9.012 > 9 58 Be 0.87500000000000 0.12500000000000 0.37500000000000 9.012 > 9 59 Be 0.37500000000000 0.62500000000000 0.37500000000000 9.012 > 9 60 Be 0.87500000000000 0.62500000000000 0.37500000000000 9.012 > 9 61 Be 0.37500000000000 0.12500000000000 0.87500000000000 9.012 > 9 62 Be 0.87500000000000 0.12500000000000 0.87500000000000 9.012 > 9 63 Be 0.37500000000000 0.62500000000000 0.87500000000000 9.012 > 9 64 Be 0.87500000000000 0.62500000000000 0.87500000000000 9.012 > 9 65 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 65 66 C 0.50000000000000 0.00000000000000 0.00000000000000 12.011 > 65 67 C 0.00000000000000 0.50000000000000 0.00000000000000 12.011 > 65 68 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 65 69 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 65 70 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 65 71 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 65 72 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 65 73 C 0.00000000000000 0.25000000000000 0.25000000000000 12.011 > 65 74 C 0.50000000000000 0.25000000000000 0.25000000000000 12.011 > 65 75 C 0.00000000000000 0.75000000000000 0.25000000000000 12.011 > 65 76 C 0.50000000000000 0.75000000000000 0.25000000000000 12.011 > 65 77 C 0.00000000000000 0.25000000000000 0.75000000000000 12.011 > 65 78 C 0.50000000000000 0.25000000000000 0.75000000000000 12.011 > 65 79 C 0.00000000000000 0.75000000000000 0.75000000000000 12.011 > 65 80 C 0.50000000000000 0.75000000000000 0.75000000000000 12.011 > 65 81 C 0.25000000000000 0.00000000000000 0.25000000000000 12.011 > 65 82 C 0.75000000000000 0.00000000000000 0.25000000000000 12.011 > 65 83 C 0.25000000000000 0.50000000000000 0.25000000000000 12.011 > 65 84 C 0.75000000000000 0.50000000000000 0.25000000000000 12.011 > 65 85 C 0.25000000000000 0.00000000000000 0.75000000000000 12.011 > 65 86 C 0.75000000000000 0.00000000000000 0.75000000000000 12.011 > 65 87 C 0.25000000000000 0.50000000000000 0.75000000000000 12.011 > 65 88 C 0.75000000000000 0.50000000000000 0.75000000000000 12.011 > 65 89 C 0.25000000000000 0.25000000000000 0.00000000000000 12.011 > 65 90 C 0.75000000000000 0.25000000000000 0.00000000000000 12.011 > 65 91 C 0.25000000000000 0.75000000000000 0.00000000000000 12.011 > 65 92 C 0.75000000000000 0.75000000000000 0.00000000000000 12.011 > 65 93 C 0.25000000000000 0.25000000000000 0.50000000000000 12.011 > 65 94 C 0.75000000000000 0.25000000000000 0.50000000000000 12.011 > 65 95 C 0.25000000000000 0.75000000000000 0.50000000000000 12.011 > 65 96 C 0.75000000000000 0.75000000000000 0.50000000000000 12.011 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9781542 0.0000000 0.0000000 0.0000000 6.9781542 0.0000000 0.0000000 0.0000000 6.9781542 -------------------------- Born effective charges -------------------------- 1 Be 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 2 Be 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 0.0000000 0.0000000 0.0000000 1.5208277 3 C -3.0416554 0.0000000 0.0000000 0.0000000 -3.0416554 0.0000000 0.0000000 0.0000000 -3.0416554 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xyz) -0.00000003 (xyz) -0.00000003 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 20 20 20 ] 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: 1.53, Number of G-points: 307, Lambda: 0.42 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/256) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 256 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 19.721 ( 0.000 0.000 0.000) 0.000 19.721 ( 0.000 0.000 0.000) 0.000 19.721 ( 0.000 0.000 0.000) 0.000 21.310 ( 0.000 0.000 0.000) 0.000 21.310 ( 0.000 0.000 0.000) 0.000 21.310 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/256) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -58.501 58.501 58.501) 101.327 2.058 ( -58.501 58.501 58.501) 101.327 2.712 ( -77.629 77.629 77.629) 134.457 19.766 ( -2.501 2.501 2.501) 4.333 19.766 ( -2.501 2.501 2.501) 4.333 21.249 ( 3.443 -3.443 -3.443) 5.963 21.249 ( 3.443 -3.443 -3.443) 5.963 21.308 ( 0.049 -0.049 -0.049) 0.085 28.158 ( 0.926 -0.926 -0.926) 1.604 ======================= Grid point 2 (3/256) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.044 ( -55.476 55.476 55.476) 96.087 4.044 ( -55.476 55.476 55.476) 96.087 5.384 ( -75.939 75.939 75.939) 131.530 19.882 ( -3.879 3.879 3.879) 6.718 19.882 ( -3.879 3.879 3.879) 6.718 21.078 ( 6.252 -6.252 -6.252) 10.829 21.078 ( 6.252 -6.252 -6.252) 10.829 21.311 ( -0.283 0.283 0.283) 0.491 28.103 ( 2.384 -2.384 -2.384) 4.130 ======================= Grid point 3 (4/256) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.896 ( -50.859 50.859 50.859) 88.091 5.896 ( -50.859 50.859 50.859) 88.091 7.980 ( -73.357 73.357 73.357) 127.059 20.009 ( -2.857 2.857 2.857) 4.948 20.009 ( -2.857 2.857 2.857) 4.948 20.834 ( 7.303 -7.303 -7.303) 12.650 20.834 ( 7.303 -7.303 -7.303) 12.650 21.332 ( -0.957 0.957 0.957) 1.658 27.984 ( 4.555 -4.555 -4.555) 7.889 ======================= Grid point 4 (5/256) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.567 ( -45.147 45.147 45.147) 78.196 7.567 ( -45.147 45.147 45.147) 78.196 10.474 ( -69.995 69.995 69.995) 121.235 20.022 ( 3.109 -3.109 -3.109) 5.385 20.022 ( 3.109 -3.109 -3.109) 5.385 20.625 ( 3.754 -3.754 -3.754) 6.503 20.625 ( 3.754 -3.754 -3.754) 6.503 21.377 ( -1.560 1.560 1.560) 2.702 27.780 ( 7.239 -7.239 -7.239) 12.538 ======================= Grid point 5 (6/256) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.027 ( -38.802 38.802 38.802) 67.208 9.027 ( -38.802 38.802 38.802) 67.208 12.834 ( -65.580 65.580 65.580) 113.589 19.788 ( 9.410 -9.410 -9.410) 16.298 19.788 ( 9.410 -9.410 -9.410) 16.298 20.581 ( -0.381 0.381 0.381) 0.660 20.581 ( -0.381 0.381 0.381) 0.660 21.437 ( -1.888 1.888 1.888) 3.270 27.478 ( 10.162 -10.162 -10.162) 17.602 ======================= Grid point 6 (7/256) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.260 ( -32.125 32.125 32.125) 55.642 10.260 ( -32.125 32.125 32.125) 55.642 15.009 ( -59.088 59.088 59.088) 102.344 19.427 ( 10.823 -10.823 -10.823) 18.747 19.427 ( 10.823 -10.823 -10.823) 18.747 20.603 ( -0.516 0.516 0.516) 0.894 20.603 ( -0.516 0.516 0.516) 0.894 21.514 ( -2.817 2.817 2.817) 4.880 27.071 ( 13.341 -13.341 -13.341) 23.107 ======================= Grid point 7 (8/256) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.257 ( -25.143 25.143 25.143) 43.549 11.257 ( -25.143 25.143 25.143) 43.549 16.891 ( -48.142 48.142 48.142) 83.384 19.059 ( 10.055 -10.055 -10.055) 17.416 19.059 ( 10.055 -10.055 -10.055) 17.416 20.609 ( 0.143 -0.143 -0.143) 0.248 20.609 ( 0.143 -0.143 -0.143) 0.248 21.671 ( -7.119 7.119 7.119) 12.331 26.544 ( 17.147 -17.147 -17.147) 29.700 ======================= Grid point 8 (9/256) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.002 ( -17.605 17.605 17.605) 30.492 12.002 ( -17.605 17.605 17.605) 30.492 18.270 ( -30.089 30.089 30.089) 52.115 18.744 ( 7.881 -7.881 -7.881) 13.650 18.744 ( 7.881 -7.881 -7.881) 13.650 20.596 ( 0.501 -0.501 -0.501) 0.867 20.596 ( 0.501 -0.501 -0.501) 0.867 22.090 ( -18.010 18.010 18.010) 31.193 25.868 ( 21.872 -21.872 -21.872) 37.883 ======================= Grid point 9 (10/256) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.470 ( -9.189 9.189 9.189) 15.916 12.470 ( -9.189 9.189 9.189) 15.916 18.527 ( 4.408 -4.408 -4.408) 7.635 18.527 ( 4.408 -4.408 -4.408) 7.635 18.974 ( -11.476 11.476 11.476) 19.878 20.580 ( 0.399 -0.399 -0.399) 0.691 20.580 ( 0.399 -0.399 -0.399) 0.691 22.925 ( -28.852 28.852 28.852) 49.973 25.018 ( 26.974 -26.974 -26.974) 46.720 ======================= Grid point 10 (11/256) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.631 ( -0.000 0.000 0.000) 0.000 12.631 ( -0.000 0.000 0.000) 0.000 18.449 ( -0.000 0.000 0.000) 0.000 18.449 ( -0.000 0.000 0.000) 0.000 19.158 ( -0.000 0.000 0.000) 0.000 20.572 ( -0.000 0.000 0.000) 0.000 20.572 ( -0.000 0.000 0.000) 0.000 23.891 ( 0.000 -0.000 -0.000) 0.000 24.101 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 22 (12/256) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -0.000 0.000 88.175) 88.175 2.072 ( -0.000 0.000 88.175) 88.175 3.533 ( -0.000 0.000 151.335) 151.335 19.735 ( -0.000 0.000 1.143) 1.143 19.735 ( -0.000 0.000 1.143) 1.143 21.145 ( 0.000 -0.000 -14.149) 14.149 21.312 ( -0.000 0.000 0.189) 0.189 21.312 ( -0.000 0.000 0.189) 0.189 28.217 ( -0.000 0.000 3.656) 3.656 ======================= Grid point 23 (13/256) ======================= q-point: ( 0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( -35.809 35.809 73.224) 89.030 3.682 ( -45.271 45.271 73.174) 97.228 5.549 ( -24.517 24.517 139.072) 143.329 19.785 ( -2.949 2.949 0.997) 4.288 19.839 ( -6.086 6.086 2.089) 8.857 20.923 ( 1.529 -1.529 -20.984) 21.095 21.259 ( 4.800 -4.800 0.790) 6.834 21.314 ( 0.009 -0.009 0.590) 0.590 28.203 ( 4.707 -4.707 4.338) 7.945 ======================= Grid point 24 (14/256) ======================= q-point: ( 0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.234 ( -43.949 43.949 58.326) 85.234 5.600 ( -48.591 48.591 65.699) 95.071 7.792 ( -38.127 38.127 120.519) 132.031 19.875 ( -4.162 4.162 -0.747) 5.933 20.022 ( -5.790 5.790 4.111) 9.163 20.600 ( 1.631 -1.631 -27.256) 27.353 21.121 ( 8.497 -8.497 2.675) 12.310 21.330 ( -0.513 0.513 1.317) 1.504 28.106 ( 7.201 -7.201 2.609) 10.512 ======================= Grid point 25 (15/256) ======================= q-point: ( 0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.869 ( -44.147 44.147 46.495) 77.844 7.404 ( -41.890 41.890 63.572) 86.896 10.074 ( -46.931 46.931 102.159) 121.826 19.930 ( -2.371 2.371 -4.372) 5.510 20.068 ( 3.816 -3.816 -13.971) 14.977 20.341 ( -6.266 6.266 -12.966) 15.705 20.952 ( 9.904 -9.904 6.217) 15.324 21.369 ( -1.141 1.141 1.963) 2.541 27.926 ( 9.601 -9.601 -0.337) 13.583 ======================= Grid point 26 (16/256) ======================= q-point: ( 0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.341 ( -41.250 41.250 36.533) 68.832 8.997 ( -32.818 32.818 61.619) 77.143 12.311 ( -51.806 51.806 85.499) 112.595 19.670 ( 3.873 -3.873 -31.218) 31.695 19.855 ( 2.915 -2.915 -7.979) 8.982 20.447 ( -4.632 4.632 1.481) 6.715 20.832 ( 8.125 -8.125 9.655) 15.008 21.425 ( -1.587 1.587 2.069) 3.053 27.651 ( 12.170 -12.170 -3.707) 17.605 ======================= Grid point 27 (17/256) ======================= q-point: ( 0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.622 ( -36.830 36.830 28.297) 59.276 10.345 ( -23.570 23.570 57.957) 66.859 14.427 ( -52.671 52.671 69.235) 101.695 19.223 ( 1.608 -1.608 -33.631) 33.708 19.622 ( 8.161 -8.161 -8.944) 14.601 20.549 ( -1.337 1.337 3.967) 4.394 20.790 ( 5.987 -5.987 10.334) 13.360 21.492 ( -2.356 2.356 2.068) 3.922 27.274 ( 14.940 -14.940 -7.264) 22.342 ======================= Grid point 28 (18/256) ======================= q-point: ( 0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.703 ( -31.344 31.344 21.979) 49.477 11.426 ( -14.696 14.696 51.826) 55.838 16.297 ( -48.212 48.212 47.729) 83.228 18.850 ( -1.491 1.491 -28.214) 28.292 19.297 ( 10.555 -10.555 -8.824) 17.340 20.600 ( 1.706 -1.706 5.708) 6.197 20.775 ( 5.471 -5.471 9.541) 12.284 21.609 ( -5.500 5.500 4.498) 8.985 26.784 ( 18.221 -18.221 -11.243) 28.114 ======================= Grid point 29 (19/256) ======================= q-point: ( 0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.582 ( -24.591 24.591 17.630) 38.990 12.217 ( -6.245 6.245 42.406) 43.316 17.589 ( -33.209 33.209 0.607) 46.968 18.758 ( -7.843 7.843 2.562) 11.384 18.947 ( 10.198 -10.198 -9.238) 17.128 20.604 ( 3.836 -3.836 6.113) 8.173 20.751 ( 5.629 -5.629 8.540) 11.675 21.923 ( -14.122 14.122 14.042) 24.414 26.159 ( 22.412 -22.412 -15.928) 35.472 ======================= Grid point 30 (20/256) ======================= q-point: ( 0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.243 ( -15.964 15.964 14.918) 27.061 12.686 ( 1.641 -1.641 28.943) 29.036 17.895 ( -18.602 18.602 -32.585) 41.879 18.627 ( 7.223 -7.223 -10.493) 14.644 19.194 ( -7.772 7.772 23.986) 26.385 20.571 ( 3.685 -3.685 3.867) 6.489 20.714 ( 5.547 -5.547 7.519) 10.866 22.631 ( -25.578 25.578 27.319) 45.330 25.369 ( 27.376 -27.376 -20.786) 43.943 ======================= Grid point 31 (21/256) ======================= q-point: ( 0.50 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.652 ( -4.940 4.940 13.013) 14.770 12.808 ( 8.456 -8.456 12.375) 17.209 17.943 ( -17.308 17.308 -27.998) 37.189 18.389 ( 1.595 -1.595 -12.145) 12.352 19.505 ( 3.616 -3.616 21.557) 22.156 20.534 ( 1.035 -1.035 -0.585) 1.577 20.673 ( 4.883 -4.883 6.481) 9.470 23.628 ( -28.111 28.111 27.732) 48.472 24.434 ( 29.933 -29.933 -20.275) 46.937 ======================= Grid point 32 (22/256) ======================= q-point: (-0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.593 ( 13.895 -13.895 -3.973) 20.047 12.757 ( 7.992 -7.992 10.651) 15.530 18.050 ( -16.276 16.276 -22.592) 32.252 18.289 ( -5.944 5.944 -13.166) 15.621 19.540 ( 15.348 -15.348 22.188) 31.040 20.516 ( -2.759 2.759 -5.600) 6.825 20.642 ( 3.767 -3.767 5.471) 7.637 23.311 ( 30.928 -30.928 -25.675) 50.718 24.741 ( -25.888 25.888 31.258) 48.140 ======================= Grid point 33 (23/256) ======================= q-point: (-0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.091 ( 18.498 -18.498 -17.271) 31.348 12.522 ( 20.906 -20.906 6.791) 30.335 18.053 ( -4.331 4.331 -28.847) 29.490 18.364 ( -13.329 13.329 -12.580) 22.662 19.327 ( 21.866 -21.866 21.311) 37.555 20.536 ( -5.280 5.280 -7.144) 10.334 20.626 ( 2.652 -2.652 4.495) 5.854 22.397 ( 24.868 -24.868 -15.077) 38.264 25.638 ( -22.217 22.217 25.970) 40.763 ======================= Grid point 34 (24/256) ======================= q-point: (-0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.349 ( 23.165 -23.165 -27.139) 42.541 11.954 ( 32.011 -32.011 1.436) 45.293 17.308 ( 32.742 -32.742 -43.312) 63.403 18.605 ( -18.580 18.580 -10.313) 28.228 19.249 ( 4.244 -4.244 19.615) 20.512 20.585 ( -4.837 4.837 -5.256) 8.626 20.618 ( 2.058 -2.058 3.432) 4.501 21.858 ( 14.038 -14.038 -1.709) 19.926 26.367 ( -17.493 17.493 20.735) 32.279 ======================= Grid point 35 (25/256) ======================= q-point: (-0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.392 ( 28.493 -28.493 -34.553) 53.081 11.085 ( 41.109 -41.109 -4.610) 58.319 15.713 ( 54.985 -54.985 -49.611) 92.238 18.969 ( -21.151 21.151 -6.987) 30.718 19.479 ( -4.501 4.501 15.369) 16.635 20.602 ( 2.282 -2.282 2.056) 3.826 20.627 ( -3.021 3.021 -3.284) 5.389 21.633 ( 7.965 -7.965 3.741) 11.869 26.939 ( -13.519 13.519 16.430) 25.209 ======================= Grid point 36 (26/256) ======================= q-point: (-0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.227 ( 34.623 -34.623 -40.471) 63.525 9.953 ( 48.922 -48.922 -10.390) 69.961 13.713 ( 66.490 -66.490 -50.046) 106.520 19.406 ( -21.238 21.238 -3.203) 30.205 19.753 ( -5.669 5.669 9.635) 12.534 20.553 ( 3.097 -3.097 0.126) 4.382 20.658 ( -2.055 2.055 -0.710) 2.991 21.526 ( 5.735 -5.735 4.089) 9.083 27.383 ( -10.297 10.297 12.928) 19.473 ======================= Grid point 37 (27/256) ======================= q-point: (-0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.851 ( 41.347 -41.347 -44.991) 73.780 8.587 ( 56.113 -56.113 -14.910) 80.744 11.512 ( 74.805 -74.805 -46.023) 115.367 19.858 ( -18.109 18.109 1.108) 25.634 19.921 ( -3.057 3.057 0.739) 4.386 20.464 ( 2.864 -2.864 -2.873) 4.965 20.735 ( -3.451 3.451 4.123) 6.389 21.448 ( 4.682 -4.682 3.114) 7.317 27.719 ( -7.410 7.410 9.829) 14.368 ======================= Grid point 38 (28/256) ======================= q-point: (-0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.277 ( 48.396 -48.396 -46.361) 82.666 7.019 ( 62.970 -62.970 -16.874) 90.638 9.201 ( 82.343 -82.343 -37.752) 122.417 19.918 ( 0.166 -0.166 -5.646) 5.651 20.157 ( 0.839 -0.839 5.266) 5.398 20.457 ( -12.113 12.113 -6.271) 18.242 20.906 ( -5.221 5.221 6.605) 9.907 21.383 ( 3.483 -3.483 2.179) 5.386 27.956 ( -4.694 4.694 6.865) 9.550 ======================= Grid point 39 (29/256) ======================= q-point: (-0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.566 ( 55.756 -55.756 -38.283) 87.653 5.299 ( 69.400 -69.400 -13.939) 99.131 6.843 ( 89.670 -89.670 -24.106) 129.083 19.824 ( 1.451 -1.451 -5.712) 6.069 20.046 ( 7.705 -7.705 0.801) 10.926 20.774 ( -14.995 14.995 -1.320) 21.247 21.097 ( -5.105 5.105 4.492) 8.503 21.340 ( 2.013 -2.013 1.259) 3.113 28.099 ( -2.413 2.413 3.801) 5.108 ======================= Grid point 40 (30/256) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 61.888 -61.888 -0.000) 87.523 3.531 ( 74.323 -74.323 -0.000) 105.108 4.535 ( 95.543 -95.543 -0.000) 135.118 19.751 ( 1.298 -1.298 -0.000) 1.835 19.881 ( 6.411 -6.411 -0.000) 9.067 21.065 ( -10.459 10.459 0.000) 14.792 21.227 ( -3.616 3.616 0.000) 5.113 21.317 ( 0.694 -0.694 -0.000) 0.981 28.159 ( -0.938 0.938 0.000) 1.326 ======================= Grid point 43 (31/256) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.059 ( -0.000 0.000 82.788) 82.788 4.059 ( -0.000 0.000 82.788) 82.788 6.988 ( -0.000 0.000 146.332) 146.332 19.766 ( -0.000 0.000 1.288) 1.288 19.766 ( -0.000 0.000 1.288) 1.288 20.660 ( 0.000 -0.000 -27.577) 27.577 21.323 ( -0.000 0.000 0.949) 0.949 21.323 ( -0.000 0.000 0.949) 0.949 28.336 ( -0.000 0.000 6.470) 6.470 ======================= Grid point 44 (32/256) ======================= q-point: ( 0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.249 ( -21.111 21.111 73.535) 79.364 5.403 ( -32.787 32.787 73.616) 87.002 8.787 ( -11.234 11.234 138.357) 139.267 19.802 ( -1.948 1.948 0.127) 2.758 19.873 ( -7.363 7.363 0.733) 10.439 20.286 ( 1.492 -1.492 -33.754) 33.820 21.292 ( 3.966 -3.966 2.182) 6.018 21.340 ( -0.189 0.189 1.795) 1.815 28.338 ( 6.435 -6.435 6.907) 11.424 ======================= Grid point 45 (33/256) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.633 ( -29.635 29.635 60.778) 73.827 7.115 ( -43.532 43.532 64.430) 89.113 10.666 ( -18.836 18.836 124.518) 127.336 19.815 ( 2.482 -2.482 -38.513) 38.673 19.837 ( -1.915 1.915 -2.780) 3.881 20.090 ( -10.061 10.061 0.016) 14.229 21.206 ( 6.505 -6.505 4.790) 10.372 21.375 ( -0.547 0.547 2.738) 2.845 28.206 ( 11.023 -11.023 5.618) 16.571 ======================= Grid point 46 (34/256) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.987 ( -31.797 31.797 48.997) 66.505 8.834 ( -41.688 41.688 59.532) 83.784 12.526 ( -25.799 25.799 106.770) 112.832 19.288 ( 1.752 -1.752 -43.025) 43.096 19.803 ( 0.543 -0.543 -6.694) 6.738 20.324 ( -9.079 9.079 1.599) 12.939 21.119 ( 7.185 -7.185 8.149) 13.025 21.424 ( -0.625 0.625 3.105) 3.228 27.960 ( 14.471 -14.471 2.941) 20.675 ======================= Grid point 47 (35/256) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.226 ( -30.860 30.860 39.224) 58.679 10.384 ( -32.984 32.984 57.331) 73.910 14.314 ( -31.836 31.836 85.080) 96.258 18.762 ( -0.899 0.899 -44.664) 44.682 19.649 ( 4.388 -4.388 -9.869) 11.658 20.544 ( -6.433 6.433 5.386) 10.572 21.067 ( 6.716 -6.716 10.533) 14.183 21.471 ( -0.633 0.633 2.360) 2.524 27.605 ( 17.396 -17.396 -0.563) 24.608 ======================= Grid point 48 (36/256) ======================= q-point: ( 0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.323 ( -28.249 28.249 31.856) 51.096 11.666 ( -21.052 21.052 54.976) 62.520 15.906 ( -33.264 33.264 54.230) 71.790 18.351 ( -6.970 6.970 -37.659) 38.927 19.381 ( 7.656 -7.656 -11.748) 15.976 20.753 ( -2.059 2.059 13.583) 13.891 21.043 ( 6.505 -6.505 11.186) 14.482 21.521 ( -3.004 3.004 0.729) 4.311 27.138 ( 20.325 -20.325 -4.730) 29.130 ======================= Grid point 49 (37/256) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.273 ( -24.318 24.318 26.981) 43.712 12.613 ( -8.094 8.094 49.145) 50.460 16.894 ( -23.063 23.063 -4.689) 32.952 18.395 ( -20.057 20.057 -2.231) 28.452 19.036 ( 9.295 -9.295 -13.319) 18.713 20.922 ( 6.578 -6.578 21.968) 23.857 21.016 ( 6.857 -6.857 10.747) 14.475 21.713 ( -13.468 13.468 4.950) 19.680 26.546 ( 23.814 -23.814 -9.511) 34.995 ======================= Grid point 50 (38/256) ======================= q-point: ( 0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.070 ( -18.680 18.680 24.332) 35.915 13.157 ( 4.299 -4.299 36.310) 36.815 17.075 ( -18.884 18.884 -32.462) 42.036 18.655 ( 8.850 -8.850 -15.469) 19.899 19.002 ( -21.333 21.333 9.935) 31.763 20.931 ( 12.772 -12.772 19.472) 26.559 20.972 ( 7.264 -7.264 9.843) 14.228 22.327 ( -25.582 25.582 21.106) 41.884 25.809 ( 28.005 -28.005 -14.099) 42.040 ======================= Grid point 51 (39/256) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.688 ( -10.415 10.415 23.225) 27.502 13.254 ( 13.536 -13.536 17.108) 25.674 17.188 ( -20.398 20.398 -24.930) 38.127 18.285 ( 5.648 -5.648 -18.370) 20.031 19.499 ( -14.574 14.574 4.790) 21.160 20.811 ( 14.233 -14.233 14.469) 24.789 20.911 ( 7.223 -7.223 8.819) 13.495 23.273 ( -29.204 29.204 25.095) 48.328 24.945 ( 30.880 -30.880 -13.914) 45.834 ======================= Grid point 52 (40/256) ======================= q-point: (-0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.964 ( 18.726 -18.726 -0.773) 26.494 13.064 ( 1.395 -1.395 22.239) 22.327 17.425 ( -18.480 18.480 -14.223) 29.754 17.996 ( -1.073 1.073 -21.075) 21.130 19.825 ( -8.861 8.861 5.668) 13.754 20.598 ( 14.958 -14.958 5.990) 21.986 20.847 ( 6.547 -6.547 7.858) 12.144 23.659 ( 17.763 -17.763 -19.670) 31.906 24.605 ( -13.004 13.004 29.350) 34.636 ======================= Grid point 53 (41/256) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.405 ( 22.135 -22.135 -12.814) 33.825 13.108 ( 15.998 -15.998 19.123) 29.624 17.640 ( -10.242 10.242 -10.947) 18.156 17.878 ( -10.510 10.510 -21.407) 26.061 20.020 ( 8.868 -8.868 18.431) 22.293 20.262 ( 3.819 -3.819 -16.602) 17.458 20.793 ( 5.447 -5.447 6.975) 10.392 22.836 ( 26.385 -26.385 -14.739) 40.120 25.436 ( -22.074 22.074 28.061) 41.976 ======================= Grid point 54 (42/256) ======================= q-point: (-0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.658 ( 25.799 -25.799 -19.967) 41.591 12.759 ( 29.903 -29.903 12.845) 44.197 17.459 ( 14.821 -14.821 -21.311) 29.891 17.994 ( -19.096 19.096 -18.128) 32.526 19.684 ( 16.977 -16.977 4.828) 24.490 20.308 ( -9.388 9.388 -6.189) 14.649 20.755 ( 4.429 -4.429 6.016) 8.685 22.230 ( 17.879 -17.879 -1.102) 25.309 26.198 ( -18.555 18.555 21.894) 34.175 ======================= Grid point 55 (43/256) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.749 ( 30.612 -30.612 -24.152) 49.573 12.040 ( 40.615 -40.615 5.312) 57.683 16.395 ( 45.988 -45.988 -33.965) 73.372 18.322 ( -24.109 24.109 -12.831) 36.430 19.586 ( -0.240 0.240 8.349) 8.356 20.429 ( -6.411 6.411 -4.864) 10.289 20.721 ( 4.034 -4.034 4.769) 7.436 21.931 ( 11.579 -11.579 5.539) 17.286 26.805 ( -14.791 14.791 16.553) 26.675 ======================= Grid point 56 (44/256) ======================= q-point: (-0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.676 ( 36.752 -36.752 -26.375) 58.284 11.024 ( 48.742 -48.742 -1.106) 68.941 14.716 ( 62.045 -62.045 -34.532) 94.295 18.788 ( -25.802 25.802 -7.559) 37.265 19.762 ( -4.164 4.164 8.893) 10.666 20.500 ( -5.566 5.566 -5.782) 9.767 20.670 ( 4.542 -4.542 3.139) 7.149 21.772 ( 8.860 -8.860 6.379) 14.060 27.277 ( -11.745 11.745 12.101) 20.550 ======================= Grid point 57 (45/256) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.437 ( 43.863 -43.863 -25.910) 67.225 9.775 ( 55.596 -55.596 -5.003) 78.784 12.795 ( 71.729 -71.729 -27.624) 105.134 19.321 ( -25.179 25.179 -3.281) 35.759 19.911 ( -1.012 1.012 4.379) 4.607 20.577 ( 5.783 -5.783 1.291) 8.279 20.590 ( -7.619 7.619 -3.629) 11.369 21.649 ( 7.583 -7.583 4.879) 11.781 27.636 ( -9.183 9.183 8.140) 15.327 ======================= Grid point 58 (46/256) ======================= q-point: (-0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.065 ( 51.090 -51.090 -19.357) 74.800 8.351 ( 61.792 -61.792 -5.225) 87.543 10.784 ( 79.513 -79.513 -15.995) 113.580 19.861 ( -22.836 22.836 -0.263) 32.296 19.909 ( 2.114 -2.114 -0.761) 3.085 20.432 ( 7.137 -7.137 -0.411) 10.101 20.769 ( -8.913 8.913 -0.024) 12.606 21.531 ( 6.219 -6.219 2.556) 9.158 27.892 ( -6.746 6.746 4.209) 10.428 ======================= Grid point 59 (47/256) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.683 ( 56.612 -56.612 -0.000) 80.061 6.819 ( 67.017 -67.017 -0.000) 94.777 8.764 ( 86.158 -86.158 -0.000) 121.846 19.841 ( 2.535 -2.535 -0.000) 3.585 20.243 ( 8.332 -8.332 -0.000) 11.784 20.360 ( -19.668 19.668 0.000) 27.815 20.968 ( -7.653 7.653 0.000) 10.824 21.423 ( 4.282 -4.282 -0.000) 6.056 28.045 ( -4.392 4.392 0.000) 6.212 ======================= Grid point 64 (48/256) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.889 ( -0.000 0.000 74.766) 74.766 5.889 ( -0.000 0.000 74.766) 74.766 10.289 ( -0.000 0.000 138.057) 138.057 19.781 ( 0.000 -0.000 -0.417) 0.417 19.781 ( 0.000 -0.000 -0.417) 0.417 19.879 ( 0.000 -0.000 -39.517) 39.517 21.364 ( -0.000 0.000 2.728) 2.728 21.364 ( -0.000 0.000 2.728) 2.728 28.505 ( -0.000 0.000 7.848) 7.848 ======================= Grid point 65 (49/256) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.886 ( -13.373 13.373 67.128) 69.741 7.044 ( -26.092 26.092 67.347) 76.793 11.907 ( -4.520 4.520 130.096) 130.253 19.373 ( 1.399 -1.399 -44.612) 44.656 19.776 ( -0.770 0.770 -2.630) 2.847 19.861 ( -7.643 7.643 -2.065) 11.005 21.368 ( 2.950 -2.950 4.495) 6.132 21.406 ( -0.275 0.275 4.047) 4.065 28.509 ( 7.344 -7.344 7.640) 12.893 ======================= Grid point 66 (50/256) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.002 ( -20.101 20.101 56.825) 63.539 8.551 ( -38.956 38.956 58.887) 80.640 13.479 ( -7.093 7.093 117.148) 117.577 18.792 ( 1.686 -1.686 -48.732) 48.791 19.737 ( 0.178 -0.178 -6.020) 6.025 20.061 ( -11.790 11.790 -3.046) 16.949 21.344 ( 4.631 -4.631 7.082) 9.646 21.468 ( -0.200 0.200 5.488) 5.495 28.349 ( 13.351 -13.351 6.281) 19.898 ======================= Grid point 67 (51/256) ======================= q-point: ( 0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.105 ( -22.767 22.767 47.022) 56.989 10.139 ( -41.070 41.070 52.599) 78.359 14.927 ( -9.235 9.235 98.546) 99.408 18.191 ( -0.268 0.268 -50.412) 50.413 19.617 ( 2.628 -2.628 -9.407) 10.115 20.327 ( -13.446 13.446 -1.569) 19.081 21.324 ( 5.310 -5.310 9.397) 12.029 21.534 ( 0.874 -0.874 6.839) 6.950 28.042 ( 17.974 -17.974 3.715) 25.689 ======================= Grid point 68 (52/256) ======================= q-point: ( 0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.137 ( -23.182 23.182 39.086) 51.015 11.619 ( -35.002 35.002 48.501) 69.301 16.105 ( -8.018 8.018 61.512) 62.548 17.728 ( -7.933 7.933 -36.937) 38.604 19.396 ( 5.659 -5.659 -11.949) 14.381 20.664 ( -14.786 14.786 4.484) 21.385 21.313 ( 5.731 -5.731 10.506) 13.269 21.576 ( 3.024 -3.024 7.854) 8.942 27.604 ( 21.707 -21.707 0.056) 30.698 ======================= Grid point 69 (53/256) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.084 ( -22.183 22.183 33.505) 45.900 12.834 ( -22.186 22.186 44.461) 54.417 16.454 ( -4.227 4.227 -18.930) 19.851 17.974 ( -19.446 19.446 18.207) 32.982 19.083 ( 8.372 -8.372 -13.898) 18.258 21.150 ( -16.482 16.482 17.951) 29.420 21.295 ( 6.376 -6.376 10.382) 13.751 21.573 ( 4.106 -4.106 6.599) 8.790 27.037 ( 25.161 -25.161 -4.407) 35.855 ======================= Grid point 70 (54/256) ======================= q-point: ( 0.45 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.940 ( -19.792 19.792 30.262) 41.222 13.603 ( -3.551 3.551 33.019) 33.399 16.293 ( -14.572 14.572 -34.651) 40.315 18.667 ( -17.902 17.902 18.818) 31.545 18.693 ( 10.143 -10.143 -16.088) 21.554 21.254 ( 7.132 -7.132 9.509) 13.863 21.472 ( 12.464 -12.464 18.374) 25.462 21.927 ( -27.573 27.573 17.931) 42.920 26.336 ( 28.668 -28.668 -8.608) 41.447 ======================= Grid point 71 (55/256) ======================= q-point: ( 0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.694 ( -15.326 15.326 29.076) 36.266 13.729 ( 12.155 -12.155 8.553) 19.200 16.438 ( -23.221 23.221 -17.216) 37.078 18.249 ( 10.163 -10.163 -19.257) 24.029 19.198 ( -14.208 14.208 9.506) 22.228 21.186 ( 7.602 -7.602 8.384) 13.633 21.343 ( 14.575 -14.575 14.367) 25.125 22.855 ( -29.766 29.766 21.641) 47.332 25.531 ( 30.882 -30.882 -8.777) 44.547 ======================= Grid point 72 (56/256) ======================= q-point: (-0.45 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.302 ( -7.248 7.248 29.343) 31.082 13.350 ( 17.809 -17.809 -9.649) 26.971 16.874 ( -21.632 21.632 -1.454) 30.627 17.797 ( 6.822 -6.822 -23.478) 25.382 19.569 ( -11.563 11.563 3.480) 16.718 21.101 ( 7.466 -7.466 7.340) 12.859 21.123 ( 17.657 -17.657 11.288) 27.403 23.570 ( -11.952 11.952 -3.037) 17.173 24.899 ( 15.009 -15.009 12.484) 24.626 ======================= Grid point 74 (57/256) ======================= q-point: (-0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.743 ( 20.499 -20.499 -17.056) 33.636 13.662 ( 6.616 -6.616 28.907) 30.383 17.332 ( -14.464 14.464 5.439) 21.166 17.437 ( -2.214 2.214 -26.749) 26.931 19.802 ( -9.090 9.090 -7.019) 14.647 20.773 ( 22.110 -22.110 8.929) 32.518 21.016 ( 6.708 -6.708 6.467) 11.481 23.202 ( 19.822 -19.822 -17.906) 33.263 25.293 ( -16.957 16.957 27.677) 36.621 ======================= Grid point 75 (58/256) ======================= q-point: (-0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.020 ( 23.792 -23.792 -18.909) 38.597 13.610 ( 24.651 -24.651 23.245) 41.901 17.338 ( -15.462 15.462 -24.275) 32.672 17.566 ( 2.890 -2.890 4.113) 5.798 19.706 ( 0.370 -0.370 -28.075) 28.080 20.460 ( 14.192 -14.192 17.721) 26.774 20.943 ( 5.659 -5.659 5.610) 9.773 22.605 ( 17.344 -17.344 -6.539) 25.384 26.013 ( -18.830 18.830 21.191) 34.032 ======================= Grid point 76 (59/256) ======================= q-point: (-0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.201 ( 28.537 -28.537 -18.120) 44.239 13.072 ( 38.860 -38.860 13.061) 56.487 17.082 ( 36.435 -36.435 -11.359) 52.764 17.581 ( -24.858 24.858 -16.307) 38.752 19.466 ( -7.494 7.494 -16.178) 19.341 20.443 ( 5.407 -5.407 12.261) 14.450 20.881 ( 4.847 -4.847 4.509) 8.205 22.247 ( 11.753 -11.753 1.111) 16.658 26.628 ( -16.230 16.230 14.694) 27.253 ======================= Grid point 77 (60/256) ======================= q-point: (-0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.273 ( 34.757 -34.757 -15.643) 51.583 12.163 ( 47.420 -47.420 4.484) 67.211 15.784 ( 56.522 -56.522 -18.078) 81.953 18.063 ( -28.274 28.274 -8.550) 40.890 19.628 ( -12.703 12.703 -2.592) 18.151 20.437 ( 3.269 -3.269 3.988) 6.105 20.816 ( 4.720 -4.720 3.024) 7.329 22.041 ( 9.040 -9.040 3.283) 13.199 27.109 ( -13.500 13.500 9.219) 21.201 ======================= Grid point 78 (61/256) ======================= q-point: (-0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.231 ( 41.758 -41.758 -10.557) 59.991 11.015 ( 53.300 -53.300 -0.024) 75.378 14.169 ( 66.359 -66.359 -12.058) 94.617 18.658 ( -28.311 28.311 -3.101) 40.158 19.885 ( -7.636 7.636 2.113) 11.004 20.415 ( -1.625 1.625 -1.439) 2.712 20.725 ( 5.391 -5.391 1.331) 7.739 21.878 ( 8.196 -8.196 2.418) 11.840 27.473 ( -11.200 11.200 4.464) 16.456 ======================= Grid point 79 (62/256) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.120 ( 48.004 -48.004 -0.000) 67.888 9.718 ( 58.095 -58.095 -0.000) 82.159 12.471 ( 73.559 -73.559 -0.000) 104.028 19.280 ( -26.449 26.449 0.000) 37.404 19.961 ( 1.343 -1.343 -0.000) 1.900 20.542 ( -9.320 9.320 0.000) 13.181 20.594 ( 6.538 -6.538 -0.000) 9.246 21.709 ( 7.613 -7.613 -0.000) 10.766 27.734 ( -9.033 9.033 0.000) 12.775 ======================= Grid point 86 (63/256) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.513 ( -0.000 0.000 65.261) 65.261 7.513 ( -0.000 0.000 65.261) 65.261 13.361 ( -0.000 0.000 126.619) 126.619 18.847 ( 0.000 -0.000 -49.111) 49.111 19.731 ( 0.000 -0.000 -4.121) 4.121 19.731 ( 0.000 -0.000 -4.121) 4.121 21.457 ( -0.000 0.000 5.380) 5.380 21.457 ( -0.000 0.000 5.380) 5.380 28.687 ( -0.000 0.000 7.595) 7.595 ======================= Grid point 87 (64/256) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.344 ( -8.884 8.884 58.568) 59.900 8.505 ( -22.190 22.190 58.592) 66.467 14.785 ( 0.157 -0.157 117.650) 117.650 18.240 ( 1.252 -1.252 -52.619) 52.649 19.669 ( 0.196 -0.196 -6.822) 6.828 19.766 ( -7.980 7.980 -6.214) 12.883 21.503 ( 2.085 -2.085 7.079) 7.669 21.533 ( -0.448 0.448 6.942) 6.970 28.679 ( 7.885 -7.885 6.718) 13.018 ======================= Grid point 88 (65/256) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.248 ( -14.086 14.086 50.413) 54.206 9.823 ( -35.397 35.397 50.640) 71.206 16.043 ( 2.508 -2.508 102.406) 102.468 17.592 ( 0.516 -0.516 -53.503) 53.508 19.554 ( 1.525 -1.525 -9.783) 10.018 19.947 ( -13.924 13.924 -6.579) 20.762 21.530 ( 3.415 -3.415 8.784) 10.024 21.637 ( -0.394 0.394 9.137) 9.154 28.482 ( 14.792 -14.792 4.980) 21.504 ======================= Grid point 89 (66/256) ======================= q-point: ( 0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.150 ( -16.943 16.943 42.891) 49.130 11.252 ( -39.721 39.721 43.117) 70.814 16.665 ( 9.509 -9.509 -7.829) 15.562 17.355 ( -6.954 6.954 37.030) 38.314 19.366 ( 3.763 -3.763 -12.161) 13.274 20.263 ( -18.521 18.521 -3.189) 26.387 21.547 ( 4.387 -4.387 9.692) 11.508 21.756 ( 1.058 -1.058 12.429) 12.519 28.114 ( 20.442 -20.442 2.196) 28.992 ======================= Grid point 90 (67/256) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.022 ( -18.396 18.396 36.988) 45.221 12.602 ( -35.927 35.927 35.817) 62.164 16.104 ( 3.495 -3.495 -45.139) 45.409 18.106 ( -4.449 4.449 53.304) 53.674 19.097 ( 6.540 -6.540 -13.827) 16.635 20.746 ( -23.305 23.305 3.073) 33.102 21.547 ( 5.362 -5.362 9.527) 12.176 21.869 ( 4.130 -4.130 17.295) 18.254 27.590 ( 25.042 -25.042 -1.468) 35.445 ======================= Grid point 91 (68/256) ======================= q-point: ( 0.45 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.858 ( -18.783 18.783 32.964) 42.334 13.649 ( -21.121 21.121 23.410) 37.950 15.609 ( -7.177 7.177 -40.192) 41.454 18.731 ( -4.242 4.242 37.565) 38.041 18.742 ( 9.508 -9.508 -15.334) 20.395 21.373 ( -24.557 24.557 3.044) 34.863 21.516 ( 6.385 -6.385 8.541) 12.430 21.994 ( 4.264 -4.264 26.034) 26.724 26.927 ( 28.775 -28.775 -5.009) 41.001 ======================= Grid point 92 (69/256) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.654 ( -17.897 17.897 30.781) 39.850 13.923 ( 4.025 -4.025 -9.093) 10.728 15.708 ( -26.177 26.177 -10.311) 38.429 18.300 ( 12.179 -12.179 -17.528) 24.574 19.192 ( -3.599 3.599 27.050) 27.524 21.449 ( 7.211 -7.211 7.209) 12.489 21.687 ( 0.913 -0.913 4.381) 4.567 22.484 ( -20.002 20.002 22.896) 36.393 26.164 ( 30.770 -30.770 -5.552) 43.868 ======================= Grid point 93 (70/256) ======================= q-point: ( 0.55 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.392 ( -14.882 14.882 30.527) 37.078 13.504 ( 11.755 -11.755 -23.491) 28.778 16.342 ( -27.277 27.277 5.072) 38.908 17.776 ( 13.440 -13.440 -21.250) 28.510 19.529 ( -1.908 1.908 19.796) 19.979 21.353 ( 7.525 -7.525 5.945) 12.191 21.594 ( 11.976 -11.976 7.953) 18.711 23.164 ( -20.563 20.563 2.425) 29.181 25.470 ( 24.563 -24.563 4.336) 35.006 ======================= Grid point 94 (71/256) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.918 ( 14.699 -14.699 -23.504) 31.378 14.024 ( -7.112 7.112 32.309) 33.838 17.013 ( -22.605 22.605 9.852) 33.452 17.210 ( 10.271 -10.271 -26.841) 30.519 19.704 ( 2.150 -2.150 7.868) 8.435 21.244 ( 7.185 -7.185 4.926) 11.292 21.337 ( 17.673 -17.673 7.992) 26.241 23.268 ( 3.379 -3.379 -18.449) 19.058 25.349 ( -1.978 1.978 21.317) 21.500 ======================= Grid point 95 (72/256) ======================= q-point: (-0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.288 ( 18.225 -18.225 -19.378) 32.246 14.378 ( 11.820 -11.820 32.267) 36.339 16.773 ( -4.156 4.156 -30.153) 30.720 17.589 ( -13.651 13.651 14.569) 24.185 19.521 ( 10.710 -10.710 -16.100) 22.105 21.024 ( 17.598 -17.598 12.483) 27.842 21.139 ( 6.344 -6.344 4.042) 9.840 22.844 ( 12.341 -12.341 -13.192) 21.878 25.836 ( -15.575 15.575 18.530) 28.784 ======================= Grid point 96 (73/256) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.619 ( 23.138 -23.138 -13.774) 35.503 14.123 ( 35.216 -35.216 19.135) 53.352 16.811 ( -23.355 23.355 -19.370) 38.290 17.791 ( 19.914 -19.914 14.131) 31.509 19.031 ( -2.294 2.294 -28.193) 28.379 20.833 ( 12.935 -12.935 13.239) 22.581 21.044 ( 5.410 -5.410 3.013) 8.222 22.484 ( 9.988 -9.988 -4.261) 14.754 26.395 ( -16.771 16.771 11.398) 26.315 ======================= Grid point 97 (74/256) ======================= q-point: (-0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.888 ( 29.420 -29.420 -7.499) 42.277 13.305 ( 45.501 -45.501 5.754) 64.605 16.916 ( 51.689 -51.689 -3.359) 73.176 17.299 ( -29.609 29.609 -6.810) 42.424 19.169 ( -20.046 20.046 -7.350) 29.286 20.680 ( 10.436 -10.436 6.183) 16.001 20.954 ( 4.836 -4.836 1.630) 7.030 22.257 ( 8.089 -8.089 -0.057) 11.440 26.861 ( -15.129 15.129 5.175) 22.013 ======================= Grid point 98 (75/256) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.082 ( 36.222 -36.222 -0.000) 51.226 12.219 ( 50.103 -50.103 -0.000) 70.856 15.573 ( 60.355 -60.355 -0.000) 85.355 17.960 ( -29.949 29.949 0.000) 42.355 19.582 ( -17.343 17.343 0.000) 24.527 20.501 ( 7.357 -7.357 -0.000) 10.405 20.852 ( 4.870 -4.870 -0.000) 6.887 22.078 ( 7.889 -7.889 -0.000) 11.156 27.218 ( -13.142 13.142 0.000) 18.585 ======================= Grid point 107 (76/256) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.910 ( -0.000 0.000 55.369) 55.369 8.910 ( -0.000 0.000 55.369) 55.369 16.134 ( -0.000 0.000 112.189) 112.189 17.629 ( 0.000 -0.000 -55.349) 55.349 19.582 ( 0.000 -0.000 -8.827) 8.827 19.582 ( 0.000 -0.000 -8.827) 8.827 21.612 ( -0.000 0.000 7.884) 7.884 21.612 ( -0.000 0.000 7.884) 7.884 28.846 ( -0.000 0.000 5.923) 5.923 ======================= Grid point 108 (77/256) ======================= q-point: ( 0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.597 ( -6.289 6.289 49.554) 50.346 9.754 ( -19.427 19.427 49.168) 56.323 16.960 ( 1.787 -1.787 -55.148) 55.205 17.334 ( 3.763 -3.763 99.668) 99.810 19.459 ( 0.689 -0.689 -11.206) 11.249 19.576 ( -9.150 9.150 -9.824) 16.247 21.690 ( 1.614 -1.614 8.854) 9.144 21.724 ( -1.202 1.202 9.372) 9.525 28.811 ( 8.294 -8.294 4.521) 12.571 ======================= Grid point 109 (78/256) ======================= q-point: ( 0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.333 ( -10.627 10.627 43.176) 45.717 10.889 ( -31.954 31.954 41.218) 61.164 16.266 ( 2.289 -2.289 -55.607) 55.701 18.246 ( 8.185 -8.185 80.300) 81.130 19.287 ( 2.017 -2.017 -13.121) 13.427 19.796 ( -16.966 16.966 -3.899) 24.309 21.742 ( 2.963 -2.963 9.315) 10.214 21.889 ( -2.100 2.100 12.509) 12.857 28.570 ( 15.905 -15.905 2.424) 22.623 ======================= Grid point 110 (79/256) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.083 ( -13.744 13.744 37.465) 42.207 12.125 ( -36.697 36.697 31.969) 60.953 15.584 ( 1.844 -1.844 -52.625) 52.689 18.834 ( 7.285 -7.285 54.867) 55.826 19.059 ( 4.105 -4.105 -14.212) 15.352 20.258 ( -20.577 20.577 6.690) 29.860 21.765 ( 4.261 -4.261 8.916) 10.761 22.103 ( -1.268 1.268 17.121) 17.215 28.136 ( 22.372 -22.372 -0.349) 31.641 ======================= Grid point 111 (80/256) ======================= q-point: ( 0.45 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.836 ( -16.062 16.062 32.873) 39.958 13.246 ( -31.804 31.804 18.398) 48.595 15.011 ( -2.928 2.928 -43.632) 43.828 18.763 ( 7.066 -7.066 -14.731) 17.800 19.244 ( 4.372 -4.372 41.195) 41.656 20.852 ( -22.511 22.511 7.511) 32.709 21.748 ( 5.548 -5.548 7.746) 11.026 22.329 ( 0.899 -0.899 20.738) 20.777 27.536 ( 27.402 -27.402 -3.074) 38.875 ======================= Grid point 112 (81/256) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.588 ( -17.672 17.672 29.419) 38.601 13.729 ( -5.453 5.453 -18.684) 20.213 14.991 ( -25.926 25.926 -8.543) 37.647 18.383 ( 10.872 -10.872 -15.333) 21.714 19.606 ( 3.774 -3.774 37.531) 37.909 21.422 ( -20.354 20.354 2.137) 28.864 21.687 ( 6.660 -6.660 6.188) 11.269 22.546 ( -0.412 0.412 18.698) 18.707 26.819 ( 30.198 -30.198 -3.782) 42.873 ======================= Grid point 113 (82/256) ======================= q-point: ( 0.55 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.335 ( -18.445 18.445 27.153) 37.653 13.379 ( 5.251 -5.251 -29.733) 30.646 15.705 ( -31.987 31.987 4.283) 45.438 17.897 ( 15.160 -15.160 -16.800) 27.238 19.920 ( 6.069 -6.069 34.841) 35.882 21.587 ( 7.334 -7.334 4.669) 11.375 21.761 ( -5.442 5.442 2.554) 8.109 22.801 ( -10.026 10.026 3.040) 14.502 26.109 ( 27.694 -27.694 1.018) 39.179 ======================= Grid point 114 (83/256) ======================= q-point: (-0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.899 ( 8.473 -8.473 -24.578) 27.343 14.069 ( -17.851 17.851 26.668) 36.722 16.482 ( -30.060 30.060 5.052) 42.810 17.288 ( 18.881 -18.881 -20.007) 33.365 20.081 ( 11.804 -11.804 25.700) 30.646 21.461 ( 7.390 -7.390 3.429) 10.999 21.751 ( 9.644 -9.644 6.574) 15.141 22.971 ( -9.074 9.074 -16.872) 21.197 25.679 ( 13.211 -13.211 11.145) 21.755 ======================= Grid point 115 (84/256) ======================= q-point: (-0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.424 ( 11.973 -11.973 -16.583) 23.700 14.762 ( -12.543 12.543 30.119) 34.954 16.576 ( 17.997 -17.997 -26.827) 36.979 17.214 ( -27.503 27.503 6.352) 39.410 19.882 ( 22.929 -22.929 6.198) 33.013 21.329 ( 6.865 -6.865 2.415) 10.004 21.536 ( 15.408 -15.408 9.421) 23.740 22.834 ( 1.450 -1.450 -17.315) 17.436 25.759 ( -5.912 5.912 12.780) 15.272 ======================= Grid point 116 (85/256) ======================= q-point: (-0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.952 ( 16.722 -16.722 -8.058) 24.983 15.110 ( 24.225 -24.225 28.220) 44.385 16.077 ( -14.789 14.789 -27.353) 34.433 17.905 ( -23.923 23.923 9.866) 35.242 19.163 ( 34.886 -34.886 -11.262) 50.605 21.202 ( 6.032 -6.032 1.358) 8.638 21.286 ( 15.003 -15.003 7.703) 22.573 22.603 ( 5.580 -5.580 -6.487) 10.215 26.130 ( -14.511 14.511 6.485) 21.522 ======================= Grid point 117 (86/256) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.450 ( 22.802 -22.802 -0.000) 32.247 14.374 ( 42.808 -42.808 -0.000) 60.540 16.558 ( -29.988 29.988 0.000) 42.409 18.071 ( 47.421 -47.421 -0.000) 67.063 18.582 ( -25.090 25.090 0.000) 35.482 21.002 ( 13.446 -13.446 -0.000) 19.015 21.079 ( 5.268 -5.268 -0.000) 7.450 22.426 ( 6.934 -6.934 -0.000) 9.806 26.528 ( -16.073 16.073 0.000) 22.730 ======================= Grid point 128 (87/256) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.081 ( -0.000 0.000 45.765) 45.765 10.081 ( -0.000 0.000 45.765) 45.765 16.317 ( 0.000 -0.000 -57.024) 57.024 18.539 ( -0.000 0.000 94.975) 94.975 19.326 ( 0.000 -0.000 -13.037) 13.037 19.326 ( 0.000 -0.000 -13.037) 13.037 21.812 ( -0.000 0.000 9.169) 9.169 21.812 ( -0.000 0.000 9.169) 9.169 28.955 ( -0.000 0.000 3.361) 3.361 ======================= Grid point 129 (88/256) ======================= q-point: ( 0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.642 ( -4.939 4.939 40.642) 41.238 10.784 ( -16.909 16.909 39.745) 46.385 15.652 ( 0.849 -0.849 -55.492) 55.505 19.145 ( 2.794 -2.794 10.538) 11.254 19.158 ( 0.729 -0.729 -14.444) 14.481 19.628 ( -4.982 4.982 58.875) 59.295 21.901 ( 1.528 -1.528 9.168) 9.419 21.958 ( -3.106 3.106 10.709) 11.574 28.884 ( 8.730 -8.730 1.750) 12.469 ======================= Grid point 130 (89/256) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.244 ( -8.968 8.968 35.357) 37.563 11.729 ( -27.789 27.789 31.111) 50.123 15.008 ( 0.835 -0.835 -51.463) 51.476 18.958 ( 1.879 -1.879 -14.904) 15.139 19.239 ( -7.122 7.122 0.560) 10.087 20.331 ( 2.241 -2.241 54.303) 54.395 21.951 ( 3.078 -3.078 8.495) 9.546 22.211 ( -5.359 5.359 15.151) 16.941 28.594 ( 16.925 -16.925 -0.263) 23.937 ======================= Grid point 131 (90/256) ======================= q-point: ( 0.45 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.874 ( -12.429 12.429 30.426) 35.139 12.716 ( -30.385 30.385 18.183) 46.660 14.457 ( -1.828 1.828 -42.362) 42.440 18.722 ( 3.972 -3.972 -14.418) 15.473 19.505 ( -12.104 12.104 6.755) 18.403 20.806 ( 1.291 -1.291 36.854) 36.899 21.953 ( 4.635 -4.635 7.145) 9.697 22.517 ( -3.610 3.610 17.630) 18.354 28.104 ( 23.788 -23.788 -2.196) 33.713 ======================= Grid point 132 (91/256) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.523 ( -15.470 15.470 25.865) 33.877 13.312 ( -12.096 12.096 -15.109) 22.824 14.331 ( -21.005 21.005 -10.728) 31.583 18.431 ( 7.450 -7.450 -13.410) 17.054 19.938 ( -11.925 11.925 18.499) 25.032 21.166 ( -4.484 4.484 20.052) 21.031 21.902 ( 6.035 -6.035 5.411) 10.105 22.741 ( 0.372 -0.372 13.145) 13.155 27.463 ( 28.331 -28.331 -2.844) 40.166 ======================= Grid point 133 (92/256) ======================= q-point: ( 0.55 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.112 ( 0.909 -0.909 -26.795) 26.826 13.188 ( -18.179 18.179 21.506) 33.518 14.992 ( -32.462 32.462 3.105) 46.013 18.054 ( 12.446 -12.446 -12.385) 21.522 20.425 ( -3.348 3.348 31.356) 31.711 21.496 ( -11.806 11.806 4.885) 17.396 21.802 ( 7.039 -7.039 3.691) 10.617 22.786 ( 3.293 -3.293 1.717) 4.964 26.768 ( 28.743 -28.743 -0.653) 40.653 ======================= Grid point 134 (93/256) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.779 ( 3.977 -3.977 -19.431) 20.228 13.863 ( -20.743 20.743 17.183) 33.997 15.785 ( -32.781 32.781 2.125) 46.408 17.557 ( 18.708 -18.708 -11.496) 28.847 20.721 ( 11.277 -11.277 31.515) 35.321 21.667 ( 7.468 -7.468 2.256) 10.799 21.819 ( -11.155 11.155 2.854) 16.032 22.644 ( 1.482 -1.482 -14.465) 14.616 26.181 ( 22.051 -22.051 3.861) 31.423 ======================= Grid point 136 (94/256) ======================= q-point: (-0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.485 ( 6.969 -6.969 -9.637) 13.785 14.548 ( -23.561 23.561 12.273) 35.509 16.555 ( -31.894 31.894 1.395) 45.126 16.917 ( 25.805 -25.805 -9.852) 37.801 20.574 ( 24.041 -24.041 13.109) 36.439 21.514 ( 7.307 -7.307 1.108) 10.393 21.950 ( 9.848 -9.848 10.866) 17.664 22.512 ( -10.002 10.002 -19.037) 23.717 25.883 ( 7.829 -7.829 5.053) 12.171 ======================= Grid point 137 (95/256) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.223 ( 11.133 -11.133 -0.000) 15.745 15.225 ( -27.143 27.143 0.000) 38.385 16.153 ( 33.383 -33.383 -0.000) 47.210 17.289 ( -30.410 30.410 0.000) 43.006 19.956 ( 33.699 -33.699 -0.000) 47.658 21.357 ( 6.734 -6.734 -0.000) 9.524 21.687 ( 15.423 -15.423 -0.000) 21.811 22.591 ( -3.206 3.206 0.000) 4.534 25.910 ( -6.558 6.558 0.000) 9.274 ======================= Grid point 150 (96/256) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.033 ( -0.000 0.000 36.398) 36.398 11.033 ( -0.000 0.000 36.398) 36.398 15.032 ( 0.000 -0.000 -52.784) 52.784 18.992 ( 0.000 -0.000 -15.347) 15.347 18.992 ( 0.000 -0.000 -15.347) 15.347 20.515 ( -0.000 0.000 75.141) 75.141 22.024 ( -0.000 0.000 8.814) 8.814 22.024 ( -0.000 0.000 8.814) 8.814 29.001 ( -0.000 0.000 0.660) 0.660 ======================= Grid point 151 (97/256) ======================= q-point: ( 0.40 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.478 ( -4.390 4.390 31.407) 32.015 11.594 ( -14.116 14.116 29.988) 36.025 14.443 ( 0.200 -0.200 -47.617) 47.618 18.809 ( 0.490 -0.490 -15.188) 15.204 18.913 ( -8.349 8.349 -13.796) 18.159 21.196 ( 9.456 -9.456 58.821) 60.322 22.102 ( 1.684 -1.684 7.923) 8.274 22.221 ( -7.156 7.156 12.579) 16.145 28.895 ( 9.177 -9.177 -0.663) 12.995 ======================= Grid point 152 (98/256) ======================= q-point: ( 0.45 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.961 ( -8.435 8.435 26.160) 28.751 12.317 ( -21.876 21.876 19.129) 36.374 13.949 ( -1.611 1.611 -38.183) 38.251 18.619 ( 1.454 -1.454 -13.781) 13.933 19.078 ( -17.562 17.562 -9.040) 26.430 21.485 ( 12.419 -12.419 39.615) 43.333 22.126 ( 3.468 -3.468 6.444) 8.098 22.590 ( -7.038 7.038 17.548) 20.175 28.566 ( 17.698 -17.698 -1.861) 25.098 ======================= Grid point 153 (99/256) ======================= q-point: ( 0.50 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.472 ( -12.220 12.220 20.687) 26.955 12.878 ( -13.767 13.767 -6.114) 20.407 13.777 ( -14.906 14.906 -13.104) 24.821 18.415 ( 3.721 -3.721 -11.396) 12.552 19.516 ( -25.497 25.497 -2.081) 36.119 21.613 ( 10.414 -10.414 29.404) 32.886 22.090 ( 5.158 -5.158 4.605) 8.626 22.867 ( -1.340 1.340 11.505) 11.660 28.049 ( 24.370 -24.370 -2.235) 34.536 ======================= Grid point 154 (100/256) ======================= q-point: ( 0.55 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.836 ( -1.467 1.467 -18.503) 18.619 13.003 ( -15.774 15.774 14.788) 26.765 14.303 ( -29.323 29.323 2.307) 41.533 18.170 ( 7.838 -7.838 -8.451) 13.939 20.183 ( -29.680 29.680 4.965) 42.266 21.685 ( 9.055 -9.055 21.263) 24.822 21.997 ( 6.500 -6.500 2.769) 9.600 22.900 ( 4.687 -4.687 0.901) 6.689 27.415 ( 27.797 -27.797 -1.209) 39.329 ======================= Grid point 155 (101/256) ======================= q-point: ( 0.60 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.661 ( 1.233 -1.233 -10.449) 10.594 13.542 ( -19.161 19.161 8.156) 28.298 15.045 ( -32.206 32.206 1.170) 45.562 17.844 ( 13.759 -13.759 -4.996) 20.089 20.938 ( -24.735 24.735 10.877) 36.632 21.669 ( 6.473 -6.473 8.292) 12.352 21.858 ( 7.301 -7.301 1.220) 10.396 22.691 ( 9.699 -9.699 -6.429) 15.148 26.772 ( 26.491 -26.491 0.478) 37.467 ======================= Grid point 156 (102/256) ======================= q-point: (-0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.547 ( 3.540 -3.540 -0.000) 5.006 14.073 ( -22.307 22.307 0.000) 31.547 15.808 ( -32.837 32.837 0.000) 46.438 17.414 ( 20.649 -20.649 -0.000) 29.202 21.158 ( 15.599 -15.599 -0.000) 22.061 21.693 ( 7.525 -7.525 -0.000) 10.642 21.890 ( -23.202 23.202 0.000) 32.813 22.365 ( 13.217 -13.217 -0.000) 18.692 26.234 ( 19.625 -19.625 -0.000) 27.755 ======================= Grid point 171 (103/256) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.763 ( -0.000 0.000 26.356) 26.356 11.763 ( -0.000 0.000 26.356) 26.356 13.925 ( 0.000 -0.000 -41.479) 41.479 18.640 ( 0.000 -0.000 -14.353) 14.353 18.640 ( 0.000 -0.000 -14.353) 14.353 22.001 ( -0.000 0.000 52.673) 52.673 22.209 ( -0.000 0.000 6.899) 6.899 22.209 ( -0.000 0.000 6.899) 6.899 28.992 ( 0.000 -0.000 -1.259) 1.259 ======================= Grid point 172 (104/256) ======================= q-point: ( 0.45 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.085 ( -4.276 4.276 20.641) 21.509 12.161 ( -10.516 10.516 18.513) 23.747 13.506 ( -1.339 1.339 -31.916) 31.972 18.484 ( 0.182 -0.182 -12.089) 12.092 18.614 ( -10.935 10.935 -11.178) 19.082 22.125 ( 10.183 -10.183 18.958) 23.807 22.258 ( 1.913 -1.913 5.351) 5.996 22.657 ( -6.805 6.805 26.630) 28.316 28.864 ( 9.486 -9.486 -1.724) 13.525 ======================= Grid point 173 (105/256) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.436 ( -8.428 8.428 14.368) 18.668 12.566 ( -10.490 10.490 1.619) 14.923 13.336 ( -9.980 9.980 -13.087) 19.247 18.351 ( 1.066 -1.066 -8.614) 8.745 18.897 ( -21.942 21.942 -5.863) 31.579 22.115 ( 8.097 -8.097 15.906) 19.599 22.243 ( 3.844 -3.844 3.469) 6.449 22.984 ( -0.676 0.676 14.435) 14.466 28.522 ( 18.006 -18.006 -1.645) 25.518 ======================= Grid point 174 (106/256) ======================= q-point: ( 0.55 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.635 ( -2.383 2.383 -8.120) 8.791 12.805 ( -12.381 12.381 7.495) 19.046 13.702 ( -23.855 23.855 0.780) 33.746 18.225 ( 3.583 -3.583 -4.458) 6.748 19.473 ( -30.478 30.478 -1.112) 43.117 22.099 ( 7.709 -7.709 11.406) 15.778 22.163 ( 5.513 -5.513 1.588) 7.956 23.031 ( 4.833 -4.833 2.971) 7.452 28.011 ( 24.275 -24.275 -0.867) 34.341 ======================= Grid point 175 (107/256) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.609 ( -0.367 0.367 0.000) 0.519 13.179 ( -16.041 16.041 0.000) 22.686 14.335 ( -29.430 29.430 0.000) 41.621 18.068 ( 8.042 -8.042 -0.000) 11.374 20.234 ( -34.317 34.317 0.000) 48.531 21.974 ( 9.854 -9.854 -0.000) 13.936 22.029 ( 6.687 -6.687 -0.000) 9.457 22.875 ( 8.635 -8.635 -0.000) 12.211 27.403 ( 27.251 -27.251 -0.000) 38.539 ======================= Grid point 194 (108/256) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.239 ( -0.000 0.000 14.292) 14.292 12.239 ( -0.000 0.000 14.292) 14.292 13.165 ( 0.000 -0.000 -23.096) 23.096 18.361 ( 0.000 -0.000 -8.984) 8.984 18.361 ( 0.000 -0.000 -8.984) 8.984 22.334 ( -0.000 0.000 3.778) 3.778 22.334 ( -0.000 0.000 3.778) 3.778 22.934 ( -0.000 0.000 27.431) 27.431 28.956 ( 0.000 -0.000 -1.483) 1.483 ======================= Grid point 195 (109/256) ======================= q-point: ( 0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.414 ( -4.305 4.305 7.349) 9.543 12.428 ( -4.962 4.962 4.617) 8.401 13.020 ( -5.513 5.513 -9.562) 12.338 18.282 ( -0.020 0.020 -4.715) 4.716 18.427 ( -12.480 12.480 -4.340) 18.176 22.338 ( 2.583 -2.583 3.493) 5.054 22.343 ( 2.069 -2.069 1.888) 3.482 23.161 ( 1.161 -1.161 12.244) 12.353 28.830 ( 9.588 -9.588 -0.901) 13.589 ======================= Grid point 196 (110/256) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.533 ( -3.016 3.016 0.000) 4.266 12.606 ( -8.487 8.487 0.000) 12.003 13.233 ( -16.218 16.218 0.000) 22.936 18.247 ( 0.917 -0.917 -0.000) 1.297 18.827 ( -23.527 23.527 0.000) 33.272 22.283 ( 3.996 -3.996 -0.000) 5.651 22.290 ( 4.038 -4.038 -0.000) 5.710 23.165 ( 3.966 -3.966 -0.000) 5.609 28.501 ( 18.027 -18.027 -0.000) 25.494 ======================= Grid point 218 (111/256) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.407 ( -0.000 0.000 0.000) 0.000 12.407 ( -0.000 0.000 0.000) 0.000 12.892 ( -0.000 0.000 0.000) 0.000 18.253 ( -0.000 0.000 0.000) 0.000 18.253 ( -0.000 0.000 0.000) 0.000 22.379 ( -0.000 0.000 0.000) 0.000 22.379 ( -0.000 0.000 0.000) 0.000 23.255 ( -0.000 0.000 0.000) 0.000 28.937 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 458 (112/256) ======================= q-point: ( 0.15 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.539 ( -0.000 38.681 73.245) 82.831 5.084 ( -0.000 74.194 66.234) 99.457 7.368 ( -0.000 35.063 133.347) 137.879 19.788 ( -0.000 1.768 1.597) 2.383 19.967 ( -0.000 13.691 1.539) 13.777 20.614 ( 0.000 -4.664 -27.112) 27.510 21.201 ( 0.000 -9.720 0.297) 9.724 21.349 ( -0.000 2.180 2.148) 3.060 28.209 ( 0.000 -8.590 4.563) 9.726 ======================= Grid point 459 (113/256) ======================= q-point: ( 0.20 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.972 ( -25.093 41.196 63.042) 79.379 6.762 ( -13.710 71.889 60.283) 94.816 9.371 ( -14.462 41.417 119.472) 127.271 19.851 ( -2.891 2.510 0.543) 3.867 20.133 ( 2.301 6.477 -6.901) 9.740 20.222 ( -3.642 0.478 -23.995) 24.274 21.063 ( 0.884 -13.719 0.905) 13.777 21.408 ( 2.538 4.457 3.931) 6.462 28.109 ( 4.830 -11.196 2.883) 12.529 ======================= Grid point 460 (114/256) ======================= q-point: ( 0.25 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.449 ( -31.869 40.144 51.496) 72.657 8.410 ( -17.829 61.303 57.818) 86.132 11.403 ( -25.709 46.172 102.803) 115.591 19.695 ( -0.316 -8.864 -35.564) 36.654 19.888 ( 0.343 2.144 -2.898) 3.621 20.361 ( -2.600 11.691 1.072) 12.024 20.906 ( -0.812 -16.295 3.137) 16.614 21.483 ( 4.856 6.656 5.234) 9.761 27.905 ( 8.722 -13.457 0.139) 16.037 ======================= Grid point 461 (115/256) ======================= q-point: ( 0.30 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.805 ( -31.454 37.605 40.999) 63.909 9.904 ( -15.276 48.064 56.582) 75.796 13.397 ( -34.356 49.028 84.876) 103.865 19.179 ( -3.428 -9.066 -38.459) 39.662 19.803 ( 6.849 -0.041 -6.997) 9.791 20.521 ( -1.302 7.207 3.592) 8.157 20.795 ( -4.439 -16.332 5.199) 17.706 21.567 ( 6.979 8.656 5.699) 12.495 27.598 ( 12.212 -15.598 -3.120) 20.054 ======================= Grid point 462 (116/256) ======================= q-point: ( 0.35 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.993 ( -28.516 34.039 32.485) 55.019 11.170 ( -8.765 34.935 54.106) 64.998 15.261 ( -38.571 47.939 64.172) 88.904 18.700 ( -8.345 -8.056 -37.211) 38.977 19.585 ( 12.161 -0.983 -9.034) 15.182 20.633 ( 0.142 -1.053 7.146) 7.224 20.748 ( -6.227 -12.986 5.894) 15.561 21.660 ( 7.959 11.505 5.776) 15.135 27.186 ( 15.762 -17.854 -6.786) 24.764 ======================= Grid point 463 (117/256) ======================= q-point: ( 0.40 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.009 ( -24.168 29.836 26.301) 46.540 12.154 ( -0.475 22.372 48.537) 53.447 16.769 ( -33.923 37.767 29.097) 58.513 18.383 ( -16.765 -7.601 -22.757) 29.269 19.338 ( 15.419 6.884 -8.579) 18.940 20.623 ( -4.835 -15.332 4.495) 16.692 20.800 ( 0.774 -5.217 14.140) 15.092 21.819 ( 4.320 17.175 7.865) 19.378 26.655 ( 19.862 -20.714 -11.060) 30.756 ======================= Grid point 464 (118/256) ======================= q-point: ( 0.45 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.854 ( -17.891 25.146 22.300) 38.075 12.805 ( 7.877 9.806 38.169) 40.188 17.405 ( -20.935 18.683 -24.222) 37.068 18.391 ( -19.632 -19.199 1.375) 27.494 19.332 ( 11.634 32.413 0.618) 34.443 20.528 ( -7.621 -18.913 1.511) 20.446 20.895 ( 7.998 -6.195 21.456) 23.721 22.220 ( -8.629 25.903 17.101) 32.216 25.980 ( 24.828 -24.461 -15.809) 38.271 ======================= Grid point 465 (119/256) ======================= q-point: ( 0.50 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.513 ( -8.368 19.530 19.799) 29.043 13.072 ( 14.330 -2.269 22.690) 26.932 17.461 ( -20.658 11.909 -30.840) 38.983 18.284 ( -9.667 -18.819 -5.123) 21.768 19.660 ( 8.781 28.472 5.054) 30.220 20.413 ( -10.201 -16.622 -2.624) 19.678 20.955 ( 15.143 -4.175 22.377) 27.340 23.014 ( -22.660 31.553 26.984) 47.299 25.149 ( 30.167 -28.063 -19.128) 45.425 ======================= Grid point 466 (120/256) ======================= q-point: (-0.45 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.895 ( 10.639 -0.000 10.639) 15.046 13.001 ( 12.760 0.000 12.760) 18.046 17.477 ( -24.617 -0.000 -24.617) 34.814 18.183 ( -7.930 0.000 -7.930) 11.215 19.811 ( 8.746 -0.000 8.746) 12.369 20.352 ( -9.267 0.000 -9.267) 13.106 20.972 ( 19.792 0.000 19.792) 27.991 23.794 ( -4.217 -0.000 -4.218) 5.964 24.406 ( 11.518 0.000 11.518) 16.289 ======================= Grid point 480 (121/256) ======================= q-point: ( 0.20 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.213 ( -0.000 26.818 69.996) 74.958 6.621 ( -0.000 57.415 65.475) 87.083 10.459 ( -0.000 15.897 131.517) 132.475 19.806 ( 0.000 1.507 -5.554) 5.755 19.844 ( 0.000 -2.590 -33.751) 33.851 19.965 ( -0.000 14.194 -1.720) 14.298 21.231 ( 0.000 -11.135 2.378) 11.386 21.420 ( -0.000 4.543 4.084) 6.109 28.346 ( 0.000 -12.492 6.877) 14.260 ======================= Grid point 481 (122/256) ======================= q-point: ( 0.25 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.412 ( -14.976 31.188 60.250) 69.477 8.136 ( -15.897 61.872 58.010) 86.290 12.161 ( -7.048 19.085 119.106) 120.831 19.302 ( 0.017 -5.012 -44.003) 44.288 19.833 ( 1.605 3.713 -2.492) 4.751 20.142 ( -5.348 15.181 -2.862) 16.348 21.118 ( -2.154 -16.080 3.807) 16.665 21.526 ( 4.231 7.399 6.348) 10.628 28.211 ( 6.032 -16.916 5.434) 18.763 ======================= Grid point 482 (123/256) ======================= q-point: ( 0.30 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.623 ( -19.815 32.262 49.268) 62.135 9.707 ( -22.858 56.339 53.807) 81.190 13.806 ( -12.861 22.751 102.238) 105.525 18.720 ( -1.868 -4.947 -47.217) 47.512 19.777 ( 6.235 3.074 -6.735) 9.679 20.364 ( -8.255 13.431 -1.248) 15.814 21.010 ( -5.658 -19.593 5.735) 21.185 21.635 ( 8.612 9.608 8.052) 15.209 27.945 ( 10.953 -20.067 2.828) 23.036 ======================= Grid point 483 (124/256) ======================= q-point: ( 0.35 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.744 ( -20.884 31.159 39.813) 54.700 11.169 ( -20.690 44.916 51.726) 71.562 15.323 ( -16.735 26.049 78.459) 84.347 18.174 ( -7.081 -2.447 -45.948) 46.554 19.602 ( 10.639 0.936 -10.195) 14.765 20.618 ( -9.045 11.018 3.857) 14.767 20.927 ( -8.834 -21.980 6.741) 24.630 21.730 ( 12.933 11.423 8.789) 19.364 27.559 ( 15.156 -22.488 -0.727) 27.129 ======================= Grid point 484 (125/256) ======================= q-point: ( 0.40 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.750 ( -20.367 28.680 32.806) 48.100 12.385 ( -11.650 29.901 49.372) 58.885 16.459 ( -12.662 21.901 27.363) 37.266 17.905 ( -19.698 6.093 -19.312) 28.250 19.334 ( 13.793 1.038 -12.535) 18.667 20.849 ( -11.785 -24.589 5.611) 27.839 20.939 ( -7.962 7.904 16.049) 19.582 21.812 ( 15.116 15.181 7.945) 22.849 27.053 ( 19.225 -24.831 -5.121) 31.818 ======================= Grid point 485 (126/256) ======================= q-point: ( 0.45 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.641 ( -18.376 25.315 28.349) 42.216 13.231 ( 1.440 12.341 41.999) 43.798 16.692 ( -12.218 14.718 -30.318) 35.848 18.320 ( -22.488 2.948 14.336) 26.831 19.083 ( 13.019 15.262 -12.467) 23.618 20.748 ( -12.302 -28.018 5.304) 31.056 21.330 ( 1.989 0.865 30.479) 30.556 21.999 ( 2.562 26.717 7.845) 27.963 26.415 ( 23.645 -27.624 -9.901) 37.686 ======================= Grid point 486 (127/256) ======================= q-point: ( 0.50 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.415 ( -13.931 21.018 26.135) 36.316 13.572 ( 13.595 -4.789 24.051) 28.039 16.697 ( -19.830 17.984 -28.997) 39.465 18.367 ( 1.177 -15.541 -5.534) 16.539 19.288 ( -3.706 32.413 -1.755) 32.671 20.606 ( -13.199 -31.512 4.230) 34.425 21.505 ( 23.321 0.281 26.762) 35.499 22.656 ( -21.838 33.357 20.250) 44.718 25.641 ( 28.133 -30.359 -13.058) 43.401 ======================= Grid point 487 (128/256) ======================= q-point: ( 0.55 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.039 ( -4.955 14.611 25.549) 29.846 13.405 ( 18.994 -14.836 2.915) 24.277 16.880 ( -23.435 11.742 -16.452) 30.947 18.079 ( 5.847 -4.211 -11.704) 13.745 19.659 ( -4.707 25.521 -1.907) 26.021 20.419 ( -13.974 -34.854 2.242) 37.618 21.492 ( 30.899 4.988 21.298) 37.858 23.517 ( -21.899 23.217 11.623) 33.967 24.848 ( 25.681 -23.698 -2.800) 35.057 ======================= Grid point 488 (129/256) ======================= q-point: (-0.40 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.902 ( 21.548 -20.602 -9.659) 31.337 13.442 ( 9.293 5.701 23.793) 26.172 17.029 ( -27.244 -8.108 -14.297) 31.818 17.959 ( 6.045 17.894 -9.331) 21.067 19.950 ( -3.754 19.627 -0.956) 20.006 20.159 ( -12.780 -37.637 -2.170) 39.807 21.405 ( 35.065 8.813 15.616) 39.384 23.378 ( 17.812 -25.634 -20.865) 37.546 25.003 ( -13.124 21.589 29.236) 38.640 ======================= Grid point 489 (130/256) ======================= q-point: (-0.35 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.224 ( 23.719 -24.243 -16.428) 37.686 13.465 ( 28.068 -9.159 19.235) 35.237 17.052 ( -32.999 -15.201 -14.974) 39.297 18.039 ( 10.831 23.070 -9.189) 27.092 19.784 ( -7.295 -36.880 -5.915) 38.057 20.184 ( -2.918 16.433 -1.498) 16.757 21.236 ( 34.547 8.626 7.401) 36.369 22.637 ( 17.071 -27.195 -9.337) 33.439 25.795 ( -16.251 25.091 24.950) 38.938 ======================= Grid point 490 (131/256) ======================= q-point: (-0.30 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.418 ( 27.561 -28.036 -19.048) 43.686 13.018 ( 42.065 -25.826 9.716) 50.307 17.016 ( -8.857 -23.299 -11.459) 27.434 17.901 ( 5.143 9.384 -21.604) 24.108 19.503 ( -7.587 -13.608 0.232) 15.582 20.361 ( -1.390 13.271 -2.016) 13.495 21.007 ( 22.586 2.043 1.322) 22.716 22.196 ( 11.388 -17.509 4.113) 21.287 26.495 ( -12.379 22.754 19.005) 32.127 ======================= Grid point 491 (132/256) ======================= q-point: (-0.25 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.492 ( 33.613 -32.264 -19.539) 50.523 12.157 ( 48.383 -40.476 0.252) 63.082 16.121 ( 54.714 -41.035 -20.938) 71.525 18.028 ( -35.871 11.643 -13.173) 39.948 19.610 ( -8.726 2.301 7.219) 11.556 20.477 ( 1.099 12.602 -3.804) 13.210 20.808 ( 9.182 -4.957 -1.025) 10.485 21.990 ( 10.423 -10.872 7.940) 17.026 27.052 ( -8.062 20.476 13.811) 25.981 ======================= Grid point 492 (133/256) ======================= q-point: (-0.20 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.437 ( 41.795 -36.668 -18.194) 58.502 11.001 ( 50.596 -53.391 -5.556) 73.766 14.584 ( 79.551 -44.298 -19.293) 93.074 18.529 ( -41.633 12.760 -5.681) 43.914 19.823 ( -6.280 1.498 7.789) 10.117 20.556 ( 3.406 15.120 -4.872) 16.247 20.648 ( 0.628 -9.688 -2.175) 9.949 21.849 ( 10.083 -8.439 6.613) 14.718 27.483 ( -4.359 18.679 9.228) 21.286 ======================= Grid point 493 (134/256) ======================= q-point: (-0.15 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.263 ( 51.102 -40.679 -13.147) 66.626 9.650 ( 52.036 -64.393 -5.970) 83.005 12.872 ( 96.260 -43.543 -11.061) 106.227 19.113 ( -40.309 12.341 -1.655) 42.189 19.923 ( -1.400 -3.099 3.068) 4.580 20.492 ( -1.275 -13.483 -0.904) 13.574 20.688 ( 0.860 18.648 -3.136) 18.929 21.705 ( 8.966 -7.520 3.522) 12.221 27.802 ( -1.299 16.856 4.761) 17.563 ======================= Grid point 494 (135/256) ======================= q-point: (-0.10 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.046 ( 59.365 -43.045 -0.000) 73.328 8.198 ( 55.041 -71.581 -0.000) 90.296 11.111 ( 109.810 -42.440 -0.000) 117.726 19.688 ( -36.927 10.332 0.000) 38.345 19.889 ( 1.150 -3.791 -0.000) 3.962 20.330 ( -0.553 -15.180 -0.000) 15.190 20.884 ( -0.266 17.336 0.000) 17.338 21.552 ( 6.863 -6.354 -0.000) 9.353 28.012 ( 1.200 14.462 0.000) 14.512 ======================= Grid point 501 (136/256) ======================= q-point: ( 0.25 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.750 ( -0.000 19.828 62.292) 65.371 8.081 ( -0.000 45.932 59.949) 75.523 13.408 ( -0.000 5.008 122.111) 122.214 18.810 ( 0.000 -3.145 -48.928) 49.029 19.773 ( 0.000 3.480 -3.607) 5.012 19.883 ( -0.000 12.241 -5.419) 13.387 21.318 ( 0.000 -11.761 5.205) 12.861 21.543 ( -0.000 6.996 6.622) 9.633 28.511 ( 0.000 -14.485 7.041) 16.106 ======================= Grid point 502 (137/256) ======================= q-point: ( 0.30 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.735 ( -8.395 23.891 53.649) 59.326 9.426 ( -17.284 53.521 52.772) 77.124 14.821 ( -1.434 4.896 109.278) 109.397 18.181 ( -0.336 -3.850 -52.023) 52.167 19.726 ( 6.031 4.551 -6.859) 10.204 20.035 ( -10.344 14.436 -6.286) 18.839 21.241 ( -3.767 -16.934 6.803) 18.634 21.705 ( 5.441 10.368 9.114) 14.838 28.341 ( 6.896 -20.212 5.398) 22.028 ======================= Grid point 503 (138/256) ======================= q-point: ( 0.35 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.714 ( -12.696 25.113 44.677) 52.801 10.882 ( -25.447 52.603 47.071) 75.035 16.042 ( 0.794 4.379 86.914) 87.028 17.570 ( -5.257 -1.478 -48.764) 49.068 19.579 ( 9.802 3.076 -10.220) 14.491 20.300 ( -15.650 15.655 -4.035) 22.501 21.176 ( -7.394 -20.775 8.589) 23.665 21.861 ( 11.307 12.387 11.474) 20.321 28.013 ( 12.711 -24.528 2.620) 27.750 ======================= Grid point 504 (139/256) ======================= q-point: ( 0.40 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.640 ( -15.529 24.434 37.335) 47.245 12.266 ( -24.185 44.822 42.351) 66.238 16.508 ( 7.840 -2.833 -11.975) 14.591 17.554 ( -16.467 10.541 28.116) 34.245 19.336 ( 12.859 0.641 -12.652) 18.051 20.671 ( -21.387 13.755 1.000) 25.449 21.139 ( -8.982 -20.407 11.528) 25.100 21.987 ( 17.629 12.986 13.479) 25.712 27.541 ( 17.625 -27.893 -1.240) 33.018 ======================= Grid point 505 (140/256) ======================= q-point: ( 0.45 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.506 ( -17.384 22.619 32.129) 42.966 13.390 ( -13.480 29.126 35.757) 48.048 16.091 ( -3.038 3.924 -40.789) 41.090 18.295 ( -11.821 10.491 37.078) 40.306 19.013 ( 15.021 0.301 -14.899) 21.159 20.933 ( -20.510 -22.365 2.636) 30.460 21.401 ( -17.525 15.326 20.806) 31.223 22.061 ( 23.976 13.454 14.386) 31.029 26.931 ( 22.001 -30.821 -5.614) 38.282 ======================= Grid point 506 (141/256) ======================= q-point: ( 0.50 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.311 ( -17.846 19.961 28.968) 39.447 13.941 ( 6.046 3.388 14.244) 15.841 15.933 ( -18.525 19.896 -26.155) 37.724 18.544 ( 14.745 -9.091 -6.655) 18.556 18.972 ( -5.723 17.813 13.672) 23.173 20.857 ( -17.843 -32.738 4.064) 37.506 22.052 ( 24.021 5.241 24.253) 34.535 22.212 ( -20.772 34.276 14.687) 42.685 26.196 ( 25.684 -33.173 -8.602) 42.827 ======================= Grid point 507 (142/256) ======================= q-point: ( 0.55 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.045 ( -15.898 16.027 27.167) 35.322 13.736 ( 16.100 -11.417 -10.427) 22.322 16.299 ( -24.120 21.262 -3.833) 32.381 18.122 ( 18.818 -3.282 -15.136) 24.372 19.382 ( -5.335 14.002 11.564) 18.927 20.701 ( -17.949 -37.576 3.878) 41.823 22.011 ( 35.155 11.308 16.394) 40.404 23.073 ( -26.148 27.797 12.464) 40.147 25.425 ( 25.191 -30.920 -3.948) 40.078 ======================= Grid point 508 (143/256) ======================= q-point: (-0.40 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.175 ( 16.022 -15.844 -20.193) 30.256 13.682 ( -5.823 9.916 29.465) 31.629 16.699 ( -23.705 -1.672 -2.561) 23.901 17.783 ( 18.225 16.369 -12.734) 27.609 19.671 ( -2.659 11.037 3.798) 11.972 20.500 ( -17.875 -41.076 5.146) 45.092 21.882 ( 39.981 12.773 11.680) 43.566 23.441 ( -1.462 -2.420 -14.318) 14.595 25.097 ( 1.591 -1.491 19.861) 19.981 ======================= Grid point 509 (144/256) ======================= q-point: (-0.35 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.524 ( 19.702 -19.177 -20.282) 34.166 14.060 ( 10.826 -3.224 29.017) 31.139 16.700 ( -25.709 -18.360 -17.007) 35.878 17.855 ( 13.681 31.266 1.743) 34.173 19.691 ( 0.193 -2.870 -15.984) 16.241 20.357 ( -13.883 -30.393 14.308) 36.348 21.632 ( 40.708 9.873 3.096) 42.002 22.975 ( 13.927 -19.921 -12.796) 27.469 25.620 ( -14.995 20.265 22.919) 34.070 ======================= Grid point 510 (145/256) ======================= q-point: (-0.30 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.809 ( 23.970 -22.998 -17.409) 37.504 13.929 ( 33.237 -25.380 19.616) 46.191 16.717 ( -37.630 -6.581 -14.497) 40.859 17.943 ( 28.061 7.743 1.755) 29.162 19.350 ( -2.417 -2.132 -24.253) 24.466 20.419 ( -7.238 -14.370 15.613) 22.420 21.276 ( 28.058 0.711 -3.412) 28.274 22.547 ( 14.269 -12.459 -0.094) 18.942 26.280 ( -14.302 22.744 16.457) 31.506 ======================= Grid point 511 (146/256) ======================= q-point: (-0.25 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.027 ( 30.074 -27.718 -13.236) 42.987 13.217 ( 43.447 -42.986 6.671) 61.481 16.896 ( 6.388 -23.034 1.056) 23.927 17.423 ( 5.476 1.039 -18.940) 19.743 19.365 ( -9.578 19.870 -8.245) 23.548 20.497 ( -1.394 -8.351 10.948) 13.840 20.963 ( 10.811 -7.180 -4.918) 13.879 22.308 ( 14.468 -6.407 4.166) 16.363 26.839 ( -10.505 21.948 10.312) 26.427 ======================= Grid point 512 (147/256) ======================= q-point: (-0.20 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.159 ( 37.764 -32.970 -7.926) 50.754 12.159 ( 46.279 -54.121 -0.049) 71.210 15.808 ( 71.926 -40.940 -6.427) 83.010 17.808 ( -43.435 14.982 -5.162) 46.236 19.675 ( -8.773 18.955 0.025) 20.887 20.502 ( 5.206 -1.335 3.854) 6.613 20.747 ( -1.606 -12.505 -3.412) 13.061 22.125 ( 13.540 -5.404 3.121) 14.909 27.273 ( -6.707 20.727 4.950) 22.340 ======================= Grid point 513 (148/256) ======================= q-point: (-0.15 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.214 ( 45.611 -37.829 -0.000) 59.257 10.933 ( 48.293 -61.366 -0.000) 78.090 14.363 ( 86.042 -41.872 -0.000) 95.690 18.460 ( -43.053 14.479 0.000) 45.423 19.918 ( -4.644 5.686 0.000) 7.341 20.501 ( 4.440 11.776 0.000) 12.585 20.614 ( -4.402 -14.431 -0.000) 15.087 21.928 ( 11.638 -6.580 -0.000) 13.369 27.592 ( -3.627 19.195 0.000) 19.535 ======================= Grid point 522 (149/256) ======================= q-point: ( 0.30 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.089 ( -0.000 14.965 53.163) 55.229 9.383 ( -0.000 38.874 52.252) 65.127 16.083 ( -0.000 -3.232 108.047) 108.096 17.597 ( 0.000 -2.692 -55.113) 55.179 19.637 ( 0.000 4.567 -8.179) 9.368 19.714 ( -0.000 10.778 -9.016) 14.052 21.471 ( 0.000 -11.957 7.844) 14.300 21.727 ( -0.000 9.338 9.178) 13.093 28.659 ( 0.000 -15.667 5.506) 16.606 ======================= Grid point 523 (150/256) ======================= q-point: ( 0.35 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.889 ( -5.371 18.035 45.788) 49.504 10.565 ( -16.755 48.065 45.346) 68.171 16.874 ( 6.535 -5.509 -39.332) 40.250 17.225 ( -3.926 -3.754 76.146) 76.339 19.520 ( 9.055 5.276 -10.671) 14.957 19.865 ( -14.709 15.006 -7.631) 22.355 21.427 ( -4.727 -17.020 8.994) 19.823 21.947 ( 5.873 13.393 11.748) 18.759 28.446 ( 7.495 -22.411 3.440) 23.880 ======================= Grid point 524 (151/256) ======================= q-point: ( 0.40 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.684 ( -10.289 18.809 38.779) 44.311 11.871 ( -24.305 50.162 38.084) 67.508 16.188 ( 2.918 -4.198 -52.321) 52.571 18.076 ( 0.790 -4.468 69.130) 69.279 19.314 ( 12.231 3.436 -12.165) 17.590 20.215 ( -21.533 18.138 -1.691) 28.205 21.399 ( -8.637 -20.115 10.378) 24.226 22.165 ( 11.942 15.168 14.646) 24.232 28.051 ( 13.979 -27.937 0.430) 31.242 ======================= Grid point 525 (152/256) ======================= q-point: ( 0.45 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.460 ( -14.990 18.139 33.046) 40.568 13.104 ( -22.313 44.714 29.322) 57.939 15.543 ( -0.305 -0.991 -48.568) 48.579 18.701 ( 0.481 -1.689 46.241) 46.274 19.037 ( 15.981 0.351 -10.313) 19.023 20.705 ( -26.365 12.305 3.077) 29.258 21.432 ( -10.927 -13.228 13.029) 21.544 22.350 ( 17.731 13.968 17.384) 28.490 27.491 ( 19.291 -32.333 -3.106) 37.779 ======================= Grid point 526 (153/256) ======================= q-point: ( 0.50 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.216 ( -19.337 16.439 28.506) 38.167 13.917 ( -3.832 20.750 4.669) 21.611 15.214 ( -15.295 17.579 -26.158) 35.031 18.654 ( 16.878 -2.066 -15.752) 23.179 19.185 ( 2.916 -0.219 38.239) 38.351 20.988 ( -23.537 -20.883 2.317) 31.551 21.796 ( -14.758 23.395 12.747) 30.457 22.478 ( 20.024 9.648 19.533) 29.591 26.797 ( 23.101 -35.403 -5.634) 42.647 ======================= Grid point 527 (154/256) ======================= q-point: ( 0.55 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.939 ( -23.209 12.600 22.892) 34.949 13.775 ( 11.600 -1.135 -21.836) 24.752 15.709 ( -24.861 32.587 3.627) 41.147 18.204 ( 21.018 -3.824 -17.570) 27.660 19.556 ( 3.726 0.251 32.061) 32.278 20.937 ( -21.376 -34.522 2.934) 40.710 22.304 ( 20.922 32.368 6.404) 39.070 22.684 ( -12.702 10.647 14.634) 22.110 26.048 ( 23.404 -35.076 -3.437) 42.307 ======================= Grid point 528 (155/256) ======================= q-point: (-0.40 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.162 ( 2.725 -9.818 -24.682) 26.702 13.752 ( -12.206 13.769 24.193) 30.395 16.382 ( -22.363 19.269 7.139) 30.370 17.705 ( 23.359 3.587 -20.000) 30.960 19.820 ( 7.820 -2.182 24.480) 25.791 20.795 ( -21.535 -38.953 4.898) 44.779 22.278 ( 39.131 17.787 6.776) 43.515 23.119 ( -14.804 14.622 -8.243) 22.381 25.496 ( 12.267 -21.897 8.940) 26.643 ======================= Grid point 530 (156/256) ======================= q-point: (-0.35 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.645 ( 12.051 -12.986 -22.072) 28.302 14.374 ( -13.030 8.120 29.272) 33.054 16.571 ( -7.592 -21.428 -10.784) 25.161 17.552 ( 8.189 38.409 -6.230) 39.764 19.802 ( 13.572 -13.685 5.694) 20.097 20.704 ( -18.331 -33.108 13.615) 40.218 21.999 ( 39.260 8.233 -2.555) 40.196 23.073 ( 6.760 -1.483 -14.044) 15.656 25.558 ( -8.398 5.256 17.394) 20.017 ======================= Grid point 531 (157/256) ======================= q-point: (-0.30 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.090 ( 17.254 -16.710 -14.892) 28.261 14.758 ( 13.657 -13.694 30.427) 36.054 16.202 ( -20.281 -11.529 -25.118) 34.280 18.002 ( 1.419 34.575 8.767) 35.697 19.310 ( 20.572 -23.891 -15.204) 35.002 20.746 ( -10.337 -22.922 18.203) 31.042 21.545 ( 27.711 -3.681 -9.744) 29.604 22.793 ( 16.743 -1.872 -3.703) 17.250 26.034 ( -14.923 18.162 12.384) 26.569 ======================= Grid point 532 (158/256) ======================= q-point: (-0.25 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.505 ( 23.515 -21.640 -7.361) 32.794 14.295 ( 40.031 -42.331 9.723) 59.067 16.428 ( -42.825 11.769 -8.147) 45.154 18.088 ( 44.374 -25.289 8.026) 51.701 18.839 ( -7.011 24.333 -16.279) 30.104 20.792 ( -3.202 -17.272 15.461) 23.402 21.107 ( 11.896 -10.826 -10.685) 19.311 22.565 ( 18.594 -0.043 0.759) 18.609 26.540 ( -13.366 21.468 5.745) 25.933 ======================= Grid point 533 (159/256) ======================= q-point: (-0.20 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.864 ( 30.849 -27.406 -0.000) 41.265 13.298 ( 43.794 -50.980 -0.000) 67.208 17.032 ( 62.857 -39.574 -0.000) 74.277 17.077 ( -44.871 15.788 0.000) 47.567 19.255 ( -10.788 30.277 0.000) 32.141 20.716 ( 10.241 -9.996 -0.000) 14.311 20.826 ( -5.866 -15.101 -0.000) 16.200 22.358 ( 16.686 -1.838 -0.000) 16.787 26.960 ( -9.922 21.721 0.000) 23.880 ======================= Grid point 544 (160/256) ======================= q-point: ( 0.35 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.213 ( -0.000 11.008 43.844) 45.205 10.497 ( -0.000 34.549 43.840) 55.818 16.292 ( 0.000 -2.100 -56.670) 56.709 18.358 ( -0.000 -12.423 84.527) 85.435 19.399 ( 0.000 5.994 -12.176) 13.571 19.501 ( -0.000 12.795 -5.961) 14.116 21.671 ( 0.000 -11.948 9.177) 15.066 21.963 ( -0.000 12.086 11.053) 16.378 28.758 ( 0.000 -16.666 2.906) 16.918 ======================= Grid point 545 (161/256) ======================= q-point: ( 0.40 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.853 ( -5.454 12.796 37.355) 39.860 11.519 ( -13.862 44.479 36.866) 59.411 15.614 ( 0.649 -2.350 -54.498) 54.552 18.925 ( 1.201 -11.208 38.980) 40.577 19.269 ( 10.554 6.970 -7.279) 14.593 19.846 ( -13.278 13.151 20.012) 27.381 21.645 ( -5.673 -16.795 9.558) 20.140 22.244 ( 5.357 16.625 13.721) 22.211 28.494 ( 7.972 -24.338 0.662) 25.619 ======================= Grid point 546 (162/256) ======================= q-point: ( 0.45 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.500 ( -11.909 12.725 31.292) 35.818 12.635 ( -18.634 47.934 27.577) 58.356 14.983 ( -0.340 -1.118 -49.069) 49.083 18.950 ( 8.414 0.649 -9.766) 12.907 19.337 ( 1.759 1.346 22.667) 22.775 20.416 ( -12.262 9.585 25.686) 30.033 21.641 ( -9.554 -18.288 10.249) 23.038 22.525 ( 10.089 16.787 15.859) 25.201 28.032 ( 14.846 -30.827 -1.935) 34.270 ======================= Grid point 547 (163/256) ======================= q-point: ( 0.50 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.146 ( -18.957 11.150 25.313) 33.533 13.556 ( -7.877 36.195 5.796) 37.493 14.575 ( -10.695 11.654 -28.744) 32.808 18.678 ( 14.187 -0.256 -13.731) 19.746 19.659 ( -2.022 1.545 28.183) 28.298 20.881 ( -14.994 1.024 13.630) 20.289 21.718 ( -9.122 -5.857 11.531) 15.827 22.742 ( 13.721 12.706 14.822) 23.862 27.407 ( 19.895 -35.564 -3.816) 40.929 ======================= Grid point 548 (164/256) ======================= q-point: ( 0.55 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.760 ( -26.289 5.999 15.012) 30.862 13.584 ( 9.485 9.420 -21.157) 25.027 15.053 ( -23.680 39.729 4.975) 46.518 18.299 ( 18.798 -4.263 -14.411) 24.067 20.043 ( 1.341 -0.543 34.817) 34.847 21.051 ( -20.259 -22.458 3.523) 30.450 22.028 ( -3.508 24.546 8.164) 26.105 22.827 ( 14.198 6.236 8.238) 17.560 26.693 ( 21.691 -37.143 -2.860) 43.108 ======================= Grid point 549 (165/256) ======================= q-point: ( 0.60 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.951 ( -8.146 -7.164 -21.010) 23.645 13.657 ( -11.979 15.996 14.648) 24.777 15.860 ( -21.295 39.612 6.934) 45.505 17.805 ( 23.459 -8.381 -15.916) 29.561 20.364 ( 11.524 -5.581 35.552) 37.787 20.998 ( -24.959 -33.834 2.711) 42.131 22.424 ( 19.297 37.699 3.942) 42.534 22.760 ( -0.537 -0.073 -7.679) 7.698 26.049 ( 16.773 -31.607 2.930) 35.902 ======================= Grid point 550 (166/256) ======================= q-point: (-0.35 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.623 ( 4.210 -8.567 -18.062) 20.430 14.270 ( -26.342 13.545 17.762) 34.538 16.560 ( -13.993 20.128 8.421) 25.921 17.237 ( 23.015 2.446 -19.402) 30.201 20.349 ( 17.155 -21.860 16.179) 32.154 21.011 ( -18.802 -26.555 16.287) 36.386 22.278 ( 31.316 2.920 -9.073) 32.734 22.843 ( 0.631 21.712 -10.299) 24.039 25.729 ( 2.459 -14.165 8.885) 16.901 ======================= Grid point 551 (167/256) ======================= q-point: (-0.30 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.268 ( 10.157 -11.410 -8.898) 17.679 14.958 ( -31.315 11.710 17.599) 37.782 16.252 ( 26.038 -30.679 -12.410) 42.109 17.478 ( -12.309 44.311 -1.091) 46.001 19.884 ( 24.004 -33.209 1.452) 41.002 21.107 ( -6.188 -18.990 17.829) 26.773 21.767 ( 19.883 -11.534 -14.334) 27.089 22.872 ( 17.320 15.818 -3.584) 23.728 25.841 ( -10.836 6.038 6.405) 13.961 ======================= Grid point 552 (168/256) ======================= q-point: (-0.25 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.908 ( 16.423 -15.875 -0.000) 22.841 15.316 ( 38.904 -39.848 -0.000) 55.690 15.703 ( -42.031 14.794 0.000) 44.558 18.136 ( -13.952 40.692 0.000) 43.018 19.101 ( 38.704 -36.894 -0.000) 53.471 21.080 ( -2.572 -15.526 -0.000) 15.738 21.308 ( 12.572 -16.800 -0.000) 20.983 22.757 ( 21.123 7.446 -0.000) 22.397 26.179 ( -14.797 17.337 0.000) 22.793 ======================= Grid point 565 (169/256) ======================= q-point: ( 0.40 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.120 ( -0.000 7.273 34.445) 35.205 11.412 ( -0.000 31.690 35.051) 47.253 15.018 ( 0.000 -1.183 -52.182) 52.195 19.034 ( 0.000 2.970 -10.566) 10.975 19.087 ( 0.000 7.848 -14.290) 16.303 20.391 ( -0.000 -7.859 66.768) 67.229 21.883 ( 0.000 -11.908 8.824) 14.821 22.233 ( -0.000 15.790 12.261) 19.992 28.793 ( 0.000 -17.708 0.181) 17.709 ======================= Grid point 566 (170/256) ======================= q-point: ( 0.45 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.611 ( -7.761 7.358 27.727) 29.718 12.267 ( -8.663 41.759 27.531) 50.762 14.436 ( -0.350 -0.386 -45.806) 45.809 18.876 ( 9.395 5.702 -13.100) 17.099 19.172 ( -14.395 13.041 -8.446) 21.181 20.933 ( 6.086 -10.040 51.374) 52.699 21.858 ( -6.724 -16.314 8.653) 19.653 22.573 ( 3.640 18.215 14.336) 23.464 28.481 ( 8.346 -26.052 -1.557) 27.400 ======================= Grid point 567 (171/256) ======================= q-point: ( 0.50 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.107 ( -16.726 5.299 20.185) 26.744 13.115 ( -4.777 42.130 11.885) 44.034 14.028 ( -7.055 6.854 -29.474) 31.072 18.660 ( 12.577 4.179 -12.400) 18.149 19.511 ( -21.938 18.003 -0.816) 28.391 21.228 ( 9.024 -9.723 34.881) 37.318 21.874 ( -8.197 -13.917 10.428) 19.226 22.858 ( 7.069 13.739 11.681) 19.369 27.973 ( 15.206 -32.812 -2.765) 36.270 ======================= Grid point 568 (172/256) ======================= q-point: ( 0.55 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.554 ( -25.102 -0.700 6.747) 26.002 13.335 ( 9.595 17.386 -12.733) 23.590 14.384 ( -20.773 39.388 4.367) 44.744 18.384 ( 16.365 0.034 -10.925) 19.677 20.056 ( -26.420 18.256 8.529) 33.227 21.306 ( 3.194 -18.472 19.334) 26.929 21.989 ( 0.089 2.434 12.913) 13.140 22.964 ( 10.914 6.650 3.270) 13.192 27.332 ( 19.270 -36.712 -2.350) 41.528 ======================= Grid point 569 (173/256) ======================= q-point: ( 0.60 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.693 ( -14.150 -6.850 -13.935) 21.008 13.472 ( -8.089 16.635 7.154) 19.832 15.186 ( -19.219 46.064 4.790) 50.142 18.016 ( 21.049 -6.580 -9.297) 23.933 20.690 ( -24.838 10.918 17.524) 32.299 21.195 ( -2.058 -28.184 10.077) 30.002 22.209 ( 8.834 22.266 8.309) 25.355 22.822 ( 14.629 -0.944 -7.856) 16.632 26.667 ( 18.699 -35.777 0.148) 40.370 ======================= Grid point 570 (174/256) ======================= q-point: (-0.35 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.553 ( -2.573 -6.485 -9.749) 11.988 13.945 ( -24.755 13.867 7.176) 29.268 15.986 ( -17.504 47.147 3.245) 50.396 17.521 ( 26.261 -15.145 -7.183) 31.155 20.939 ( 1.456 -32.906 5.841) 33.452 21.211 ( -16.618 -2.971 19.085) 25.480 22.436 ( 5.844 -10.920 -14.950) 19.414 22.486 ( 23.062 38.298 1.128) 44.720 26.125 ( 11.749 -27.667 2.360) 30.151 ======================= Grid point 571 (175/256) ======================= q-point: (-0.30 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.405 ( 3.851 -7.949 -0.000) 8.833 14.490 ( -33.510 13.388 0.000) 36.086 16.756 ( -16.382 47.241 0.000) 50.001 16.898 ( 31.386 -25.216 -0.000) 40.261 20.511 ( 10.989 -35.231 -0.000) 36.905 21.370 ( -2.592 -10.204 -0.000) 10.528 22.007 ( 11.974 -17.500 -0.000) 21.204 22.744 ( 15.969 34.886 0.000) 38.367 25.840 ( -0.243 -12.009 -0.000) 12.011 ======================= Grid point 586 (176/256) ======================= q-point: ( 0.45 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.801 ( -0.000 3.104 23.927) 24.128 12.114 ( -0.000 29.524 25.307) 38.886 13.932 ( 0.000 0.555 -40.191) 40.195 18.741 ( 0.000 8.313 -12.651) 15.137 18.761 ( 0.000 9.940 -13.274) 16.584 21.695 ( -0.000 -14.742 42.611) 45.089 22.068 ( 0.000 -11.888 6.900) 13.745 22.547 ( -0.000 17.840 15.851) 23.865 28.773 ( 0.000 -18.594 -1.593) 18.662 ======================= Grid point 587 (177/256) ======================= q-point: ( 0.50 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.113 ( -10.798 0.480 14.790) 18.318 12.778 ( -0.200 38.555 15.851) 41.687 13.571 ( -4.103 4.567 -26.703) 27.399 18.590 ( 11.738 8.584 -10.744) 18.081 18.968 ( -20.563 18.679 -7.953) 28.896 21.858 ( 10.620 -12.969 23.731) 29.054 22.070 ( -6.465 -11.541 13.025) 18.564 22.890 ( 1.735 11.590 12.433) 17.085 28.434 ( 8.521 -27.110 -2.129) 28.497 ======================= Grid point 588 (178/256) ======================= q-point: ( 0.55 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.373 ( -19.614 -4.906 2.177) 20.335 13.124 ( 10.579 21.970 -4.487) 24.794 13.778 ( -17.678 33.164 2.418) 37.659 18.419 ( 14.234 5.816 -7.756) 17.221 19.465 ( -30.052 25.326 -2.025) 39.352 21.778 ( 2.673 -19.714 11.182) 22.822 22.201 ( 5.947 0.473 17.737) 18.713 23.024 ( 5.255 3.104 2.376) 6.550 27.918 ( 15.042 -33.445 -1.754) 36.713 ======================= Grid point 589 (179/256) ======================= q-point: ( 0.60 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.480 ( -16.566 -7.555 -5.911) 19.143 13.268 ( -1.966 17.087 2.057) 17.322 14.489 ( -17.034 44.797 2.852) 48.011 18.201 ( 17.799 0.205 -4.289) 18.309 20.161 ( -36.658 25.623 1.767) 44.760 21.614 ( -0.401 -23.790 6.242) 24.599 22.330 ( 16.557 11.962 13.757) 24.626 22.899 ( 8.426 -5.455 -6.769) 12.107 27.300 ( 18.249 -36.288 -0.564) 40.623 ======================= Grid point 590 (180/256) ======================= q-point: (-0.35 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.503 ( -8.994 -6.450 -0.000) 11.067 13.579 ( -15.993 14.592 0.000) 21.650 15.244 ( -16.959 48.255 0.000) 51.148 17.902 ( 22.163 -7.748 -0.000) 23.479 20.858 ( -39.316 10.508 0.000) 40.695 21.376 ( 3.393 -20.733 -0.000) 21.009 22.390 ( 25.859 26.310 0.000) 36.890 22.616 ( 8.490 -13.796 -0.000) 16.199 26.673 ( 17.196 -34.601 -0.000) 38.638 ======================= Grid point 609 (181/256) ======================= q-point: ( 0.50 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.206 ( -0.000 -2.628 10.497) 10.821 12.570 ( -0.000 27.906 13.628) 31.055 13.220 ( 0.000 4.446 -20.024) 20.512 18.494 ( -0.000 11.057 -7.950) 13.618 18.503 ( -0.000 11.743 -8.247) 14.349 22.193 ( 0.000 -11.885 3.777) 12.471 22.305 ( -0.000 -2.084 12.586) 12.757 22.980 ( -0.000 3.610 18.145) 18.500 28.733 ( 0.000 -19.035 -1.591) 19.101 ======================= Grid point 610 (182/256) ======================= q-point: ( 0.55 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.282 ( -10.900 -6.810 1.307) 12.919 12.960 ( 11.528 26.243 1.107) 28.685 13.275 ( -14.724 20.990 -1.326) 25.674 18.410 ( 12.980 10.223 -4.180) 17.043 18.835 ( -23.507 21.701 -3.079) 32.140 22.066 ( -1.085 -16.856 2.571) 17.085 22.417 ( 6.197 5.251 9.041) 12.154 23.109 ( 1.773 -3.190 5.429) 6.542 28.396 ( 8.515 -27.396 -0.953) 28.704 ======================= Grid point 611 (183/256) ======================= q-point: (-0.40 -0.55 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.351 ( -15.947 -8.226 0.000) 17.944 13.093 ( 5.564 18.307 0.000) 19.134 13.831 ( -15.669 38.582 0.000) 41.642 18.325 ( 14.900 6.459 -0.000) 16.240 19.440 ( -32.442 27.611 0.000) 42.601 21.885 ( -2.436 -21.017 -0.000) 21.158 22.464 ( 13.825 11.599 0.000) 18.046 23.021 ( 4.057 -8.579 -0.000) 9.490 27.898 ( 14.849 -33.406 -0.000) 36.558 ======================= Grid point 632 (184/256) ======================= q-point: (-0.45 -0.50 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.308 ( 0.000 -6.902 0.000) 6.902 12.730 ( -0.000 27.257 0.000) 27.257 13.004 ( -0.000 7.997 0.000) 7.997 18.398 ( -0.000 12.120 0.000) 12.120 18.404 ( -0.000 12.486 0.000) 12.486 22.238 ( 0.000 -11.886 0.000) 11.886 22.434 ( -0.000 4.935 0.000) 4.935 23.210 ( 0.000 -3.920 0.000) 3.920 28.712 ( 0.000 -19.117 0.000) 19.117 ======================= Grid point 918 (185/256) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.379 ( -0.000 33.013 54.865) 64.031 9.429 ( -0.000 65.575 51.329) 83.276 13.666 ( -0.000 19.089 108.456) 110.123 18.696 ( 0.000 -6.958 -47.833) 48.336 19.878 ( -0.000 4.922 -2.474) 5.509 20.238 ( -0.000 16.984 -6.883) 18.325 20.936 ( 0.000 -20.218 4.531) 20.720 21.742 ( -0.000 9.165 9.598) 13.271 28.077 ( 0.000 -21.363 3.793) 21.697 ======================= Grid point 919 (186/256) ======================= q-point: ( 0.35 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.396 ( -8.146 31.893 46.199) 56.726 10.801 ( -9.006 61.623 47.493) 78.320 15.095 ( -4.157 20.408 93.309) 95.605 18.055 ( -2.787 -7.412 -49.909) 50.533 19.835 ( 7.748 2.926 -6.161) 10.322 20.395 ( -7.854 15.664 -6.566) 18.713 20.780 ( -3.399 -20.342 6.713) 21.689 21.951 ( 5.122 9.729 12.249) 16.460 27.807 ( 5.626 -24.366 1.035) 25.029 ======================= Grid point 920 (187/256) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.358 ( -12.644 29.282 37.476) 49.211 12.118 ( -9.796 51.685 45.424) 69.503 16.317 ( -0.868 19.997 61.620) 64.789 17.515 ( -13.221 -3.460 -37.983) 40.367 19.634 ( 11.168 -1.283 -9.877) 14.965 20.555 ( -9.979 -4.059 -3.457) 11.313 20.772 ( -7.099 -0.413 10.194) 12.429 22.128 ( 10.212 9.795 14.098) 19.974 27.407 ( 10.767 -26.435 -2.802) 28.681 ======================= Grid point 921 (188/256) ======================= q-point: ( 0.45 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.236 ( -15.798 25.994 30.511) 43.083 13.220 ( -1.901 36.118 42.093) 55.497 16.553 ( -0.130 5.971 -31.096) 31.665 17.835 ( -18.847 12.300 33.748) 40.564 19.361 ( 9.581 0.312 -12.681) 15.897 20.487 ( -7.326 -17.369 -0.015) 18.851 21.138 ( -12.820 11.055 18.494) 25.072 22.274 ( 13.768 11.654 14.377) 23.066 26.878 ( 15.802 -28.187 -7.471) 33.167 ======================= Grid point 922 (189/256) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.037 ( -17.874 22.531 25.735) 38.593 13.879 ( 12.801 13.314 28.773) 34.191 16.312 ( -13.517 14.349 -35.300) 40.431 18.363 ( -0.737 -9.790 22.226) 24.298 19.264 ( -0.928 23.027 -10.959) 25.518 20.344 ( -6.450 -21.152 0.042) 22.113 21.699 ( -9.869 5.197 33.631) 35.433 22.464 ( 7.648 21.553 11.857) 25.760 26.216 ( 20.967 -29.671 -11.835) 38.211 ======================= Grid point 923 (190/256) ======================= q-point: ( 0.55 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.767 ( -17.900 19.031 22.771) 34.657 13.878 ( 22.136 -6.755 3.754) 23.446 16.412 ( -17.473 18.919 -17.356) 31.056 18.247 ( 8.259 -17.750 5.963) 20.466 19.569 ( -5.037 32.141 -6.892) 33.256 20.147 ( -6.083 -24.872 -0.414) 25.608 22.070 ( 15.344 -3.458 33.301) 36.828 23.001 ( -18.009 30.644 13.336) 37.963 25.460 ( 24.850 -27.937 -11.736) 39.189 ======================= Grid point 924 (191/256) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2012 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.354 ( -1.622 -0.000 -1.622) 2.293 13.475 ( 12.018 0.000 12.018) 16.996 16.561 ( -12.640 -0.000 -12.640) 17.875 18.100 ( 5.566 0.000 5.566) 7.872 19.858 ( -8.396 -0.000 -8.396) 11.874 19.925 ( -0.602 0.000 -0.602) 0.851 22.139 ( 26.330 0.000 26.330) 37.237 23.502 ( -8.083 0.000 -8.083) 11.431 24.966 ( 10.697 -0.000 10.697) 15.128 ======================= Grid point 940 (192/256) ======================= q-point: ( 0.35 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.566 ( -0.000 25.152 47.300) 53.572 10.567 ( -0.000 59.709 46.613) 75.749 16.064 ( -0.000 3.518 97.206) 97.270 17.505 ( 0.000 -5.249 -54.212) 54.465 19.770 ( 0.000 5.852 -6.766) 8.946 20.039 ( -0.000 16.357 -9.597) 18.964 21.083 ( 0.000 -20.306 7.936) 21.801 21.996 ( -0.000 12.572 12.286) 17.578 28.164 ( 0.000 -25.735 3.319) 25.949 ======================= Grid point 941 (193/256) ======================= q-point: ( 0.40 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.388 ( -5.737 24.104 39.205) 46.378 11.841 ( -10.300 59.008 41.947) 73.128 16.741 ( 9.803 -5.232 -33.548) 35.340 17.220 ( -11.302 4.332 59.420) 60.640 19.649 ( 12.433 3.654 -9.485) 16.059 20.230 ( -15.030 15.215 -6.531) 22.361 20.975 ( -4.167 -18.912 9.623) 21.625 22.270 ( 6.326 13.134 15.221) 21.076 27.824 ( 6.334 -29.882 0.044) 30.546 ======================= Grid point 942 (194/256) ======================= q-point: ( 0.45 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.163 ( -11.281 21.736 31.795) 40.133 13.083 ( -10.894 51.588 37.287) 64.578 16.092 ( 1.557 -3.466 -48.945) 49.092 18.101 ( -5.284 7.217 56.169) 56.876 19.379 ( 15.568 -0.460 -11.612) 19.427 20.488 ( -16.341 -1.387 -1.192) 16.443 21.050 ( -12.404 -0.477 13.270) 18.170 22.498 ( 13.083 12.501 17.475) 25.156 27.329 ( 11.912 -32.960 -4.216) 35.299 ======================= Grid point 943 (195/256) ======================= q-point: ( 0.50 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.894 ( -16.922 18.676 25.797) 36.065 14.028 ( 2.068 30.871 24.445) 39.431 15.610 ( -9.616 9.110 -38.713) 40.917 18.770 ( 0.689 3.198 40.060) 40.194 19.034 ( 13.254 1.604 -15.048) 20.117 20.501 ( -10.683 -19.960 1.583) 22.694 21.594 ( -24.668 19.433 19.217) 36.816 22.658 ( 19.687 12.234 18.244) 29.497 26.693 ( 16.722 -35.101 -8.433) 39.785 ======================= Grid point 944 (196/256) ======================= q-point: ( 0.55 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.585 ( -22.066 15.092 20.375) 33.613 14.119 ( 17.163 -0.666 -10.823) 20.301 15.808 ( -18.665 29.102 -3.105) 34.712 18.584 ( 18.640 -8.468 -8.738) 22.260 19.300 ( -2.017 12.879 20.954) 24.679 20.362 ( -8.777 -25.673 1.431) 27.169 22.385 ( -25.607 17.245 21.677) 37.723 22.765 ( 22.162 18.896 14.793) 32.666 25.958 ( 19.802 -34.955 -9.684) 41.325 ======================= Grid point 945 (197/256) ======================= q-point: ( 0.60 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 13.162 ( -20.740 5.846 2.755) 21.723 13.716 ( 14.273 -2.579 -5.435) 15.489 16.304 ( -11.075 14.883 5.114) 19.243 18.210 ( 16.411 2.766 -10.487) 19.671 19.663 ( 1.364 10.519 17.043) 20.074 20.153 ( -8.983 -29.522 0.806) 30.869 22.671 ( 23.767 3.862 16.838) 29.382 23.186 ( -14.349 22.154 1.834) 26.459 25.315 ( 14.224 -22.817 0.386) 26.890 ======================= Grid point 946 (198/256) ======================= q-point: (-0.35 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.905 ( 11.366 -12.441 -24.486) 29.724 14.003 ( -13.649 8.194 23.831) 28.659 16.372 ( -2.005 -16.577 -5.732) 17.654 18.143 ( 9.464 26.653 -3.172) 28.460 19.752 ( 6.153 -14.283 -0.995) 15.584 20.057 ( -9.797 -10.142 13.624) 19.608 22.508 ( 31.161 2.894 0.341) 31.297 23.220 ( 7.375 -10.991 -7.940) 15.435 25.342 ( -8.029 12.715 17.901) 23.379 ======================= Grid point 947 (199/256) ======================= q-point: (-0.30 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.304 ( 18.216 -16.391 -19.526) 31.334 14.426 ( 2.970 -4.959 24.835) 25.499 16.015 ( -14.639 -23.751 -17.931) 33.165 18.421 ( 11.493 31.214 5.868) 33.777 19.369 ( 5.721 -22.211 -10.548) 25.245 20.253 ( -4.807 -3.129 14.450) 15.546 21.977 ( 28.382 -10.246 -20.247) 36.338 22.918 ( 18.122 -10.132 7.823) 22.187 25.949 ( -14.296 26.869 16.672) 34.703 ======================= Grid point 948 (200/256) ======================= q-point: (-0.25 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.657 ( 24.129 -20.370 -13.082) 34.180 14.145 ( 35.014 -37.919 9.304) 52.444 16.060 ( -44.327 -1.505 -8.098) 45.085 18.360 ( 42.779 -9.471 0.639) 43.820 19.161 ( -8.405 14.882 -7.029) 18.480 20.408 ( -3.758 -4.729 11.297) 12.811 21.311 ( 17.534 -14.503 -19.385) 29.893 22.714 ( 20.262 -5.956 9.385) 23.111 26.592 ( -11.251 29.193 11.166) 33.219 ======================= Grid point 949 (201/256) ======================= q-point: (-0.20 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.963 ( 31.325 -24.705 -6.565) 40.432 13.175 ( 41.377 -54.073 -1.284) 68.100 16.622 ( -45.896 5.843 3.808) 46.423 17.487 ( 59.499 -19.809 -9.442) 63.417 19.485 ( -7.952 21.370 1.626) 22.859 20.487 ( -5.142 -8.616 6.178) 11.783 20.833 ( 9.091 -8.903 -11.988) 17.482 22.504 ( 18.834 -6.320 5.282) 20.556 27.128 ( -6.445 28.759 5.550) 29.990 ======================= Grid point 950 (202/256) ======================= q-point: (-0.15 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.204 ( 39.371 -28.894 -0.000) 48.836 11.995 ( 43.651 -60.775 -0.000) 74.827 16.327 ( 81.324 -20.491 -0.000) 83.866 17.348 ( -51.724 8.633 0.000) 52.440 19.782 ( -6.722 10.003 0.000) 12.052 20.439 ( -9.370 -17.576 -0.000) 19.917 20.669 ( 8.968 9.857 0.000) 13.326 22.249 ( 15.870 -8.211 -0.000) 17.868 27.534 ( -2.109 27.170 0.000) 27.252 ======================= Grid point 961 (203/256) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.562 ( -0.000 18.369 38.597) 42.745 11.576 ( -0.000 55.740 40.200) 68.724 16.222 ( 0.000 -3.827 -55.576) 55.708 18.093 ( -0.000 -8.427 74.645) 75.119 19.572 ( 0.000 7.601 -10.074) 12.620 19.850 ( -0.000 16.712 -3.741) 17.126 21.288 ( 0.000 -19.835 9.367) 21.936 22.308 ( -0.000 16.206 14.491) 21.740 28.216 ( 0.000 -29.095 0.927) 29.110 ======================= Grid point 962 (204/256) ======================= q-point: ( 0.45 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.204 ( -6.170 16.737 30.939) 35.713 12.731 ( -8.589 57.431 34.501) 67.545 15.547 ( 0.221 -3.354 -52.469) 52.577 18.719 ( 0.627 -4.993 47.668) 47.933 19.430 ( 14.923 4.765 -7.524) 17.379 20.189 ( -16.580 14.742 7.666) 23.473 21.208 ( -6.171 -17.663 10.249) 21.333 22.643 ( 6.657 16.609 16.438) 24.298 27.797 ( 6.779 -34.609 -2.403) 35.349 ======================= Grid point 963 (205/256) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.813 ( -13.818 13.884 23.761) 30.794 13.809 ( -4.201 49.078 23.434) 54.548 14.984 ( -5.497 3.129 -42.024) 42.498 18.985 ( 9.907 2.812 -1.448) 10.400 19.324 ( 7.771 -3.576 25.506) 26.902 20.563 ( -11.084 -3.813 9.535) 15.110 21.372 ( -18.236 3.042 14.472) 23.479 22.904 ( 13.624 15.275 16.468) 26.270 27.211 ( 12.276 -38.756 -5.742) 41.057 ======================= Grid point 964 (206/256) ======================= q-point: ( 0.55 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.391 ( -21.896 9.938 15.717) 28.726 14.052 ( 12.326 6.684 -21.660) 25.802 15.214 ( -18.244 40.801 6.679) 45.190 18.677 ( 18.900 -1.443 -15.161) 24.272 19.634 ( -0.367 -2.831 33.544) 33.665 20.578 ( -5.340 -20.424 5.780) 21.887 21.981 ( -25.541 22.333 14.012) 36.707 23.052 ( 20.730 14.132 13.645) 28.559 26.506 ( 15.544 -40.698 -7.042) 44.131 ======================= Grid point 965 (207/256) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.849 ( -24.122 2.180 -2.446) 24.344 13.735 ( 7.539 3.943 -10.131) 13.229 15.998 ( -11.596 36.990 13.615) 41.087 18.223 ( 20.442 -2.409 -18.279) 27.528 19.993 ( 0.167 -3.714 33.973) 34.176 20.408 ( -3.863 -25.994 3.092) 26.461 22.655 ( -23.895 18.347 3.056) 30.280 23.074 ( 28.715 19.841 8.863) 36.011 25.811 ( 13.260 -36.438 -2.364) 38.848 ======================= Grid point 966 (208/256) ======================= q-point: (-0.35 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.785 ( -2.358 -7.315 -22.608) 23.878 13.934 ( -18.262 8.510 14.452) 24.795 16.516 ( 1.462 6.758 11.970) 13.823 17.830 ( 13.640 16.904 -20.138) 29.619 20.130 ( 8.367 -23.332 4.870) 25.261 20.326 ( -6.733 -11.793 29.225) 32.226 22.683 ( 11.228 -5.088 -16.832) 20.863 23.242 ( 14.788 24.920 5.971) 29.586 25.449 ( -1.185 -14.433 8.847) 16.970 ======================= Grid point 967 (209/256) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.398 ( 8.581 -10.760 -16.896) 21.792 14.498 ( -28.583 6.419 17.408) 34.077 16.247 ( 19.091 -31.243 -5.007) 36.955 17.993 ( -1.312 43.821 -7.439) 44.468 19.743 ( 13.348 -26.642 -0.245) 29.800 20.570 ( -1.203 -12.496 28.320) 30.977 22.114 ( 18.894 -13.561 -27.248) 35.824 23.261 ( 23.344 7.996 5.615) 25.306 25.691 ( -14.562 13.714 11.028) 22.842 ======================= Grid point 968 (210/256) ======================= q-point: (-0.25 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.965 ( 15.858 -14.596 -8.102) 23.025 15.007 ( 1.227 -16.648 24.754) 29.857 15.555 ( -10.556 -20.300 -21.854) 31.641 18.505 ( -3.309 41.360 1.601) 41.523 19.177 ( 28.284 -24.797 -4.762) 37.915 20.710 ( 0.083 -15.022 21.712) 26.402 21.425 ( 14.130 -16.824 -23.569) 32.221 23.085 ( 25.120 1.608 4.296) 25.535 26.213 ( -15.202 25.714 5.835) 30.436 ======================= Grid point 969 (211/256) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.497 ( 23.455 -19.386 -0.000) 30.430 14.262 ( 39.285 -51.613 -0.000) 64.863 15.960 ( -49.826 8.286 0.000) 50.510 18.375 ( 50.666 -23.763 -0.000) 55.962 19.055 ( -7.039 35.657 0.000) 36.345 20.684 ( -3.576 -18.086 -0.000) 18.436 20.953 ( 10.006 -12.042 -0.000) 15.657 22.827 ( 22.847 -2.344 -0.000) 22.967 26.723 ( -11.097 29.021 0.000) 31.070 ======================= Grid point 982 (212/256) ======================= q-point: ( 0.45 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.349 ( -0.000 11.854 29.093) 31.416 12.419 ( -0.000 52.971 32.365) 62.075 14.980 ( 0.000 -2.024 -50.443) 50.484 19.087 ( -0.000 0.922 6.449) 6.515 19.317 ( 0.000 10.375 -11.600) 15.563 20.294 ( -0.000 1.580 46.721) 46.747 21.503 ( 0.000 -19.542 8.924) 21.483 22.652 ( -0.000 18.868 14.660) 23.894 28.206 ( 0.000 -32.116 -1.634) 32.158 ======================= Grid point 983 (213/256) ======================= q-point: ( 0.50 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.806 ( -8.417 9.100 20.552) 24.001 13.423 ( -3.022 55.287 24.522) 60.557 14.432 ( -2.644 0.549 -41.569) 41.657 19.030 ( 15.722 6.377 -7.722) 18.641 19.440 ( -14.788 7.701 1.371) 16.729 20.802 ( 4.112 -1.580 39.142) 39.389 21.445 ( -10.337 -15.582 10.666) 21.527 22.993 ( 6.113 17.682 12.670) 22.596 27.721 ( 6.924 -38.593 -3.849) 39.397 ======================= Grid point 984 (214/256) ======================= q-point: ( 0.55 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.224 ( -17.872 4.794 10.396) 21.224 13.815 ( 10.097 10.770 -21.921) 26.428 14.598 ( -15.880 47.352 9.983) 50.932 18.757 ( 20.745 2.369 -10.870) 23.540 19.799 ( -20.800 4.379 10.901) 23.888 20.951 ( 10.048 -14.519 20.543) 27.088 21.740 ( -17.172 5.999 18.282) 25.789 23.192 ( 12.879 15.396 6.875) 21.217 27.084 ( 11.648 -42.829 -4.655) 44.628 ======================= Grid point 985 (215/256) ======================= q-point: ( 0.60 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.525 ( -22.142 -1.268 -5.112) 22.759 13.610 ( 3.689 7.626 -9.391) 12.647 15.489 ( -11.456 51.749 12.053) 54.355 18.353 ( 23.813 -4.504 -12.194) 27.131 20.222 ( -25.195 -6.628 14.677) 29.902 20.847 ( 13.780 -14.767 18.623) 27.473 22.256 ( -16.347 16.089 10.218) 25.109 23.206 ( 21.258 16.295 -1.047) 26.805 26.395 ( 12.226 -42.769 -2.325) 44.543 ======================= Grid point 986 (216/256) ======================= q-point: (-0.35 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.550 ( -11.461 -5.519 -15.167) 19.795 13.755 ( -14.297 8.460 5.562) 17.519 16.312 ( -7.493 46.445 12.140) 48.586 17.819 ( 25.711 -10.147 -15.180) 31.535 20.400 ( -18.474 -28.843 2.151) 34.319 20.868 ( 13.188 -2.037 33.284) 35.859 22.529 ( -7.207 -1.924 -13.668) 15.571 23.178 ( 24.904 33.910 1.862) 42.114 25.831 ( 5.434 -33.718 2.732) 34.262 ======================= Grid point 988 (217/256) ======================= q-point: (-0.30 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.390 ( -0.592 -7.346 -9.397) 11.942 14.185 ( -30.036 7.321 5.895) 31.473 16.840 ( 18.474 -7.460 15.132) 25.018 17.355 ( 4.722 31.053 -18.887) 36.652 20.158 ( -0.783 -30.427 0.298) 30.438 21.103 ( 7.666 -7.122 31.129) 32.841 22.117 ( 9.529 -15.301 -26.647) 32.172 23.361 ( 23.211 30.514 2.909) 38.449 25.621 ( -8.083 -11.128 4.426) 14.448 ======================= Grid point 989 (218/256) ======================= q-point: (-0.25 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.194 ( 7.681 -10.171 -0.000) 12.746 14.720 ( -40.264 7.163 0.000) 40.896 16.177 ( 35.063 -38.358 -0.000) 51.969 17.893 ( -7.808 48.756 0.000) 49.377 19.740 ( 14.736 -28.525 -0.000) 32.107 21.126 ( 9.127 -11.926 -0.000) 15.017 21.572 ( 10.078 -19.338 -0.000) 21.806 23.335 ( 27.014 13.313 -0.000) 30.116 25.822 ( -16.096 13.336 0.000) 20.903 ======================= Grid point 1004 (219/256) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.894 ( -0.000 4.686 17.435) 18.053 13.065 ( -0.000 50.642 23.076) 55.652 13.951 ( 0.000 1.118 -36.682) 36.699 18.996 ( -0.000 12.780 -7.493) 14.814 19.054 ( -0.000 13.624 -10.549) 17.231 21.421 ( -0.000 -8.166 44.195) 44.943 21.689 ( 0.000 -19.451 6.926) 20.647 22.953 ( -0.000 17.044 10.363) 19.947 28.151 ( 0.000 -34.406 -2.733) 34.515 ======================= Grid point 1005 (220/256) ======================= q-point: ( 0.55 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.122 ( -10.272 0.364 6.054) 11.929 13.564 ( 9.035 11.283 -17.575) 22.756 13.998 ( -12.100 48.246 10.877) 50.915 18.826 ( 21.965 9.972 -8.072) 25.438 19.403 ( -27.526 16.370 -2.709) 32.140 21.481 ( 8.169 -18.047 12.278) 23.306 21.877 ( -6.681 -3.769 30.757) 31.699 23.174 ( 5.354 13.374 1.899) 14.530 27.637 ( 6.747 -40.845 -3.003) 41.507 ======================= Grid point 1006 (221/256) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.269 ( -16.847 -3.877 -4.580) 17.884 13.452 ( 2.554 9.055 -6.807) 11.613 14.860 ( -9.375 55.402 8.967) 56.901 18.545 ( 24.891 2.742 -6.778) 25.942 19.936 ( -33.766 11.131 2.799) 35.663 21.324 ( 6.751 -15.066 10.166) 19.388 22.251 ( -1.747 2.812 24.922) 25.141 23.176 ( 12.404 12.006 -8.523) 19.252 27.010 ( 10.403 -43.919 -1.761) 45.169 ======================= Grid point 1007 (222/256) ======================= q-point: ( 0.65 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.328 ( -15.129 -5.549 -6.746) 17.470 13.559 ( -7.993 8.832 0.858) 11.942 15.693 ( -8.678 56.471 4.818) 57.336 18.146 ( 27.783 -7.560 -4.971) 29.219 20.389 ( -31.813 -10.870 2.523) 33.713 21.267 ( 6.519 -0.384 12.156) 13.799 22.472 ( 0.973 -6.456 7.754) 10.137 23.056 ( 20.331 26.155 -8.495) 34.200 26.379 ( 9.353 -41.796 0.183) 42.830 ======================= Grid point 1008 (223/256) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.357 ( -8.662 -5.946 -0.000) 10.507 13.831 ( -20.439 7.676 0.000) 21.833 16.477 ( -8.570 55.994 0.000) 56.646 17.616 ( 30.506 -19.324 -0.000) 36.111 20.420 ( -15.553 -29.344 -0.000) 33.211 21.388 ( 3.486 6.430 0.000) 7.314 22.238 ( 7.914 -18.706 -0.000) 20.311 23.199 ( 20.308 39.890 0.000) 44.762 25.872 ( 2.558 -32.029 -0.000) 32.131 ======================= Grid point 1025 (224/256) ======================= q-point: ( 0.55 0.45 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.132 ( -0.000 -3.430 3.292) 4.754 13.350 ( 0.000 6.310 -14.643) 15.945 13.476 ( -0.000 48.733 12.167) 50.229 18.841 ( 0.000 17.902 -5.086) 18.611 18.852 ( -0.000 16.365 -6.429) 17.582 21.815 ( -0.000 -19.453 3.775) 19.816 22.261 ( 0.000 -1.495 27.660) 27.700 23.094 ( -0.000 6.513 1.361) 6.653 28.095 ( 0.000 -35.381 -1.891) 35.431 ======================= Grid point 1026 (225/256) ======================= q-point: ( 0.60 0.45 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.132 ( -9.254 -5.782 -2.129) 11.118 13.312 ( 2.545 9.250 -3.890) 10.353 14.219 ( -6.242 53.296 5.299) 53.921 18.691 ( 24.702 11.857 -3.144) 27.580 19.354 ( -32.036 20.551 -1.183) 38.080 21.621 ( 0.397 -19.019 2.466) 19.183 22.562 ( 4.356 4.901 24.595) 25.454 23.058 ( 4.184 1.783 -11.494) 12.361 27.591 ( 6.465 -41.254 -0.983) 41.769 ======================= Grid point 1027 (226/256) ======================= q-point: (-0.35 -0.55 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.184 ( -14.267 -6.053 0.000) 15.498 13.398 ( -1.876 9.420 0.000) 9.605 14.967 ( -7.668 56.367 0.000) 56.886 18.464 ( 26.546 2.902 -0.000) 26.704 19.966 ( -36.793 13.184 0.000) 39.083 21.436 ( 1.685 -12.809 -0.000) 12.919 22.761 ( 4.073 -13.972 -0.000) 14.554 22.865 ( 14.305 23.957 0.000) 27.902 26.992 ( 9.756 -43.670 -0.000) 44.746 ======================= Grid point 1048 (227/256) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.141 ( 0.000 -6.951 0.000) 6.951 13.205 ( -0.000 8.723 0.000) 8.723 13.618 ( -0.000 47.940 0.000) 47.940 18.775 ( -0.000 17.463 0.000) 17.463 18.780 ( -0.000 19.753 0.000) 19.753 21.859 ( 0.000 -19.463 0.000) 19.463 22.626 ( -0.000 12.249 0.000) 12.249 23.068 ( 0.000 -8.533 0.000) 8.533 28.072 ( 0.000 -35.495 0.000) 35.495 ======================= Grid point 1377 (228/256) ======================= q-point: ( 0.45 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.025 ( -0.000 20.805 31.297) 37.581 12.949 ( -0.000 60.167 38.373) 71.362 16.115 ( 0.000 -5.486 -53.547) 53.828 18.041 ( -0.000 5.234 64.153) 64.366 19.612 ( 0.000 -9.093 -7.806) 11.984 20.259 ( -0.000 18.293 -3.670) 18.657 20.890 ( -0.000 -9.477 9.765) 13.607 22.651 ( -0.000 12.178 18.352) 22.025 27.469 ( 0.000 -33.830 -3.838) 34.047 ======================= Grid point 1378 (229/256) ======================= q-point: ( 0.50 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.599 ( -7.144 16.817 23.220) 29.547 14.057 ( 0.606 54.211 33.871) 63.926 15.468 ( -2.940 -2.970 -48.767) 48.946 18.751 ( -0.742 8.500 43.434) 44.264 19.300 ( 6.257 -20.042 -7.559) 22.316 20.439 ( 4.532 8.248 4.176) 10.296 21.079 ( -17.127 9.009 11.563) 22.544 22.969 ( 6.845 10.570 20.320) 23.906 26.956 ( 5.790 -36.231 -8.468) 37.655 ======================= Grid point 1379 (230/256) ======================= q-point: ( 0.55 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.125 ( -15.512 12.765 15.550) 25.404 14.528 ( 17.713 7.915 -15.830) 25.039 15.404 ( -16.655 36.008 3.341) 39.814 18.870 ( 5.388 -25.807 -7.953) 27.537 19.271 ( -0.925 11.014 26.223) 28.457 20.419 ( 14.395 -0.765 6.365) 15.758 21.713 ( -29.633 19.529 16.297) 39.052 23.206 ( 13.411 9.799 20.748) 26.578 26.315 ( 10.607 -36.204 -12.279) 39.674 ======================= Grid point 1380 (231/256) ======================= q-point: ( 0.60 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.604 ( -23.031 8.428 5.840) 25.210 14.069 ( 13.882 -3.145 -23.219) 27.234 16.132 ( -4.666 33.229 17.236) 37.723 18.428 ( 1.815 -23.490 -9.149) 25.274 19.655 ( -2.280 10.220 15.917) 19.053 20.271 ( 19.725 -4.314 8.239) 21.807 22.455 ( -28.328 15.517 11.687) 34.349 23.376 ( 17.579 10.637 19.696) 28.462 25.641 ( 12.329 -29.212 -11.283) 33.655 ======================= Grid point 1381 (232/256) ======================= q-point: (-0.35 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.873 ( -15.822 0.000 -15.822) 22.376 13.779 ( 0.259 0.000 0.259) 0.366 16.492 ( 9.735 -0.000 9.735) 13.767 18.191 ( -6.019 0.000 -6.019) 8.512 19.875 ( -1.238 -0.000 -1.238) 1.751 20.122 ( 21.483 0.000 21.483) 30.382 22.810 ( -7.830 0.000 -7.830) 11.073 23.476 ( 16.785 0.000 16.785) 23.738 25.278 ( 2.164 -0.000 2.164) 3.060 ======================= Grid point 1399 (233/256) ======================= q-point: ( 0.50 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.643 ( -0.000 13.048 21.698) 25.319 13.757 ( -0.000 60.121 30.962) 67.625 14.925 ( 0.000 -2.767 -47.777) 47.857 19.101 ( -0.000 1.947 22.946) 23.028 19.425 ( 0.000 -5.869 -8.188) 10.074 20.474 ( -0.000 12.653 26.839) 29.672 21.109 ( 0.000 -9.901 8.876) 13.297 23.065 ( -0.000 16.150 16.336) 22.972 27.354 ( 0.000 -39.990 -5.810) 40.410 ======================= Grid point 1400 (234/256) ======================= q-point: ( 0.55 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.017 ( -8.870 8.878 12.213) 17.512 14.326 ( 9.743 4.166 -31.461) 33.198 14.859 ( -11.252 52.478 18.664) 56.824 19.068 ( 14.726 -9.549 -7.563) 19.111 19.453 ( -12.559 -2.652 13.480) 18.614 20.775 ( 18.641 0.518 22.564) 29.273 21.377 ( -25.185 10.328 15.300) 31.226 23.385 ( 7.396 15.821 13.978) 22.369 26.751 ( 5.394 -43.396 -8.611) 44.570 ======================= Grid point 1401 (235/256) ======================= q-point: ( 0.60 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.330 ( -17.556 4.433 0.980) 18.133 13.913 ( 6.317 0.887 -23.421) 24.274 15.809 ( -5.166 51.325 20.089) 55.359 18.621 ( 13.469 -18.407 -11.289) 25.449 19.732 ( -14.003 -4.176 12.448) 19.196 20.741 ( 24.185 -1.646 20.331) 31.638 22.044 ( -28.193 16.023 12.121) 34.619 23.588 ( 15.184 18.257 10.381) 25.915 26.061 ( 7.741 -42.895 -8.543) 44.417 ======================= Grid point 1402 (236/256) ======================= q-point: ( 0.65 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.504 ( -18.043 -0.497 -12.767) 22.109 13.723 ( -1.362 2.341 -5.205) 5.867 16.577 ( 2.979 35.201 19.385) 40.296 18.113 ( 9.791 -14.366 -16.278) 23.816 19.912 ( -11.555 -11.068 5.755) 17.004 20.709 ( 24.536 -1.092 27.571) 36.924 22.517 ( -18.360 5.128 -6.127) 20.023 23.732 ( 20.421 23.184 9.970) 32.465 25.474 ( 2.487 -30.717 -2.711) 30.937 ======================= Grid point 1403 (237/256) ======================= q-point: (-0.30 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.433 ( -6.405 -4.629 -16.588) 18.375 13.887 ( -19.068 3.216 5.308) 20.052 16.751 ( 21.431 -21.425 11.340) 32.356 17.941 ( -3.513 30.327 -12.801) 33.106 19.856 ( -1.210 -15.512 -0.231) 15.561 20.793 ( 18.551 -4.005 33.328) 38.353 22.364 ( 2.563 -10.772 -26.954) 29.140 23.816 ( 22.613 8.992 10.418) 26.471 25.381 ( -11.542 5.115 4.970) 13.568 ======================= Grid point 1404 (238/256) ======================= q-point: (-0.25 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.213 ( 4.697 -8.015 -9.196) 13.072 14.304 ( -33.803 3.266 5.572) 34.414 16.065 ( 28.301 -46.417 -1.336) 54.380 18.390 ( -5.491 43.024 -2.371) 43.437 19.615 ( 9.330 -15.818 -0.854) 18.385 20.904 ( 16.065 -8.922 30.976) 36.017 21.734 ( 12.211 -17.342 -31.899) 38.307 23.661 ( 22.896 -4.356 6.369) 24.162 25.843 ( -16.007 29.966 4.618) 34.286 ======================= Grid point 1405 (239/256) ======================= q-point: (-0.20 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.936 ( 14.023 -12.009 -0.000) 18.462 14.847 ( -44.446 4.150 0.000) 44.639 15.101 ( 32.599 -53.805 -0.000) 62.910 18.912 ( -5.493 36.431 0.000) 36.843 19.257 ( 23.460 -12.973 -0.000) 26.808 20.809 ( 16.892 -14.968 -0.000) 22.570 21.170 ( 8.489 -13.174 -0.000) 15.672 23.363 ( 21.967 -8.182 -0.000) 23.441 26.439 ( -13.082 36.474 0.000) 38.749 ======================= Grid point 1420 (240/256) ======================= q-point: ( 0.55 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.007 ( -0.000 4.847 8.999) 10.222 13.979 ( 0.000 1.076 -32.035) 32.053 14.369 ( -0.000 59.952 21.620) 63.731 19.244 ( 0.000 -2.085 -7.144) 7.442 19.288 ( -0.000 11.746 0.275) 11.749 21.291 ( -0.000 -10.554 6.727) 12.515 21.335 ( 0.000 0.567 40.784) 40.788 23.347 ( -0.000 17.377 6.597) 18.588 27.221 ( 0.000 -44.775 -5.183) 45.074 ======================= Grid point 1421 (241/256) ======================= q-point: ( 0.60 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.133 ( -9.461 0.741 -2.040) 9.707 13.695 ( 2.361 3.392 -17.687) 18.163 15.312 ( -3.838 59.527 15.927) 61.741 18.897 ( 21.738 -9.371 -6.380) 24.516 19.620 ( -23.497 3.239 3.490) 23.975 21.212 ( 14.049 -1.741 12.010) 18.564 21.876 ( -14.080 2.805 27.387) 30.922 23.548 ( 7.597 19.757 -0.770) 21.181 26.591 ( 4.382 -48.079 -4.678) 48.505 ======================= Grid point 1422 (242/256) ======================= q-point: ( 0.65 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.199 ( -14.515 -2.062 -9.003) 17.204 13.602 ( -1.597 4.221 -5.143) 6.843 16.191 ( -3.266 56.902 11.981) 58.241 18.390 ( 22.506 -19.533 -7.863) 30.820 19.912 ( -20.655 -7.808 4.342) 22.505 21.227 ( 15.108 4.027 18.348) 24.106 22.274 ( -12.421 -1.062 7.653) 14.628 23.659 ( 14.840 29.264 -2.940) 32.943 25.946 ( 3.905 -45.898 -1.764) 46.098 ======================= Grid point 1423 (243/256) ======================= q-point: (-0.30 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.223 ( -12.336 -3.515 -7.734) 14.979 13.701 ( -11.450 3.698 0.667) 12.050 16.978 ( -0.784 48.501 13.107) 50.247 17.749 ( 22.207 -24.371 -12.504) 35.262 19.985 ( -10.872 -16.169 1.331) 19.530 21.372 ( 12.970 3.429 25.045) 28.412 22.214 ( -0.465 -12.479 -16.850) 20.973 23.859 ( 18.141 35.358 2.089) 39.796 25.474 ( -4.497 -31.162 1.033) 31.501 ======================= Grid point 1424 (244/256) ======================= q-point: (-0.25 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.229 ( -5.049 -5.084 -0.000) 7.165 13.954 ( -23.860 3.181 0.000) 24.071 16.918 ( 28.173 -41.470 -0.000) 50.135 17.751 ( -4.713 52.191 0.000) 52.403 19.855 ( -1.292 -18.235 -0.000) 18.280 21.462 ( 16.826 0.037 -0.000) 16.827 21.769 ( 6.885 -20.896 -0.000) 22.002 23.937 ( 23.549 13.265 -0.000) 27.028 25.446 ( -15.744 5.364 0.000) 16.633 ======================= Grid point 1441 (245/256) ======================= q-point: ( 0.60 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.059 ( -0.000 -2.664 -2.902) 3.939 13.492 ( -0.000 5.545 -10.651) 12.008 14.749 ( -0.000 59.461 11.064) 60.482 19.108 ( 0.000 0.923 -4.254) 4.353 19.266 ( -0.000 17.460 -1.182) 17.500 21.413 ( -0.000 -11.084 3.625) 11.662 22.219 ( 0.000 -3.011 34.312) 34.443 23.325 ( -0.000 14.937 -8.779) 17.326 27.132 ( 0.000 -46.637 -2.323) 46.695 ======================= Grid point 1442 (246/256) ======================= q-point: ( 0.65 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.021 ( -8.112 -3.699 -4.373) 9.930 13.483 ( -0.694 5.624 -3.036) 6.429 15.562 ( -2.769 60.675 5.457) 60.983 18.792 ( 26.079 -8.572 -2.429) 27.558 19.668 ( -27.926 6.261 0.943) 28.634 21.372 ( 2.350 1.286 3.029) 4.043 22.485 ( 0.213 -11.075 20.367) 23.185 23.380 ( 7.201 25.925 -10.434) 28.859 26.532 ( 3.500 -48.846 -0.867) 48.979 ======================= Grid point 1443 (247/256) ======================= q-point: (-0.30 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.072 ( -12.493 -3.604 0.000) 13.003 13.560 ( -4.979 4.726 0.000) 6.865 16.335 ( -3.969 59.932 0.000) 60.063 18.293 ( 26.805 -21.381 -0.000) 34.287 19.960 ( -21.516 -8.347 0.000) 23.079 21.461 ( 2.258 12.198 0.000) 12.405 22.374 ( 3.881 -19.264 -0.000) 19.651 23.589 ( 12.197 37.755 0.000) 39.676 25.935 ( 2.375 -45.783 -0.000) 45.845 ======================= Grid point 1464 (248/256) ======================= q-point: (-0.35 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.000 ( 0.000 -5.077 0.000) 5.077 13.389 ( -0.000 6.851 0.000) 6.851 14.878 ( -0.000 59.173 0.000) 59.173 19.058 ( -0.000 2.075 0.000) 2.075 19.251 ( -0.000 19.453 0.000) 19.453 21.455 ( 0.000 -11.284 0.000) 11.284 22.808 ( 0.000 -13.998 0.000) 13.998 23.033 ( -0.000 23.570 -0.000) 23.570 27.108 ( 0.000 -46.696 0.000) 46.696 ======================= Grid point 1836 (249/256) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.117 ( -0.000 4.722 1.016) 4.830 13.991 ( -0.000 -0.288 -27.560) 27.561 15.750 ( -0.000 57.164 23.000) 61.617 18.799 ( -0.000 -35.366 -4.244) 35.619 19.539 ( 0.000 10.750 4.921) 11.823 21.340 ( -0.000 13.512 6.132) 14.839 21.406 ( 0.000 4.076 30.601) 30.872 23.765 ( 0.000 17.837 10.998) 20.955 26.153 ( 0.000 -44.711 -10.476) 45.922 ======================= Grid point 1837 (250/256) ======================= q-point: ( 0.65 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.162 ( -8.629 1.831 -8.132) 11.998 13.739 ( 1.027 0.299 -14.274) 14.314 16.631 ( 1.381 51.518 19.719) 55.180 18.263 ( 3.179 -41.630 -5.232) 42.078 19.725 ( -4.202 7.210 2.262) 8.647 21.326 ( 27.736 6.809 17.636) 33.566 21.983 ( -26.130 6.787 9.161) 28.509 24.063 ( 7.424 19.817 10.328) 23.547 25.527 ( 1.445 -37.661 -9.847) 38.954 ======================= Grid point 1838 (251/256) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2012 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.175 ( -12.094 0.000 -12.094) 17.103 13.651 ( -3.611 0.000 -3.611) 5.106 17.192 ( 16.320 -0.000 16.320) 23.079 17.818 ( -7.174 0.000 -7.174) 10.145 19.811 ( -1.622 0.000 -1.622) 2.293 21.304 ( 23.789 0.000 23.789) 33.642 22.248 ( -12.000 -0.000 -12.000) 16.970 24.232 ( 12.275 0.000 12.275) 17.359 25.185 ( -5.028 -0.000 -5.028) 7.111 ======================= Grid point 1858 (252/256) ======================= q-point: ( 0.65 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.015 ( -0.000 -0.983 -7.289) 7.355 13.593 ( -0.000 2.966 -8.240) 8.758 16.154 ( -0.000 60.045 11.689) 61.172 18.720 ( -0.000 -34.061 -2.417) 34.146 19.603 ( 0.000 11.126 1.503) 11.227 21.449 ( -0.000 13.450 3.212) 13.828 22.081 ( 0.000 -9.255 25.195) 26.841 23.834 ( 0.000 28.666 -4.118) 28.960 25.993 ( 0.000 -49.866 -3.267) 49.973 ======================= Grid point 1859 (253/256) ======================= q-point: ( 0.70 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.964 ( -7.084 -1.262 -5.919) 9.317 13.571 ( -1.807 1.947 -2.424) 3.596 16.952 ( -0.797 57.429 7.337) 57.901 18.166 ( 10.996 -42.611 -2.558) 44.081 19.759 ( -6.586 2.435 0.777) 7.064 21.628 ( 7.538 15.913 7.099) 18.985 22.146 ( -3.645 -16.029 4.248) 16.978 24.151 ( 6.537 36.786 -0.334) 37.364 25.410 ( -1.219 -44.333 -1.342) 44.370 ======================= Grid point 1860 (254/256) ======================= q-point: (-0.25 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 12.017 ( -10.307 -1.190 0.000) 10.376 13.621 ( -6.636 0.645 0.000) 6.667 17.445 ( 16.458 -49.104 -0.000) 51.789 17.670 ( -2.362 53.619 0.000) 53.671 19.792 ( -2.847 -6.283 -0.000) 6.898 21.799 ( 10.883 14.545 0.000) 18.166 21.889 ( 3.462 -21.661 -0.000) 21.936 24.372 ( 13.120 7.688 -0.000) 15.207 25.134 ( -10.199 -1.204 0.000) 10.270 ======================= Grid point 1879 (255/256) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 1116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.910 ( 0.000 -2.628 0.000) 2.628 13.513 ( -0.000 3.725 0.000) 3.725 16.289 ( -0.000 61.133 0.000) 61.133 18.691 ( 0.000 -33.506 0.000) 33.506 19.620 ( -0.000 11.447 0.000) 11.447 21.487 ( -0.000 13.377 0.000) 13.377 22.419 ( 0.000 -19.417 0.000) 19.417 23.734 ( -0.000 36.601 -0.000) 36.601 25.965 ( 0.000 -50.401 0.000) 50.401 ======================= Grid point 2295 (256/256) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.39e-05 Number of triplets: 558 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.880 ( -0.000 -0.000 0.000) 0.000 13.557 ( -0.000 -0.000 0.000) 0.000 17.642 ( 0.000 -54.015 0.000) 54.015 17.642 ( -0.000 54.015 -0.000) 54.015 19.755 ( 0.000 -0.000 0.000) 0.000 21.930 ( 0.000 -21.879 0.000) 21.879 21.930 ( -0.000 21.879 0.000) 21.879 24.523 ( 0.000 -0.000 0.000) 0.000 25.012 ( -0.000 0.000 0.000) 0.000 =================== 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 3/72000 10.0 1507.506 1507.506 1507.506 0.000 -0.000 -0.000 3/72000 20.0 37711.743 37711.743 37711.743 0.000 -0.000 -0.000 3/72000 30.0 29081.281 29081.281 29081.281 0.000 -0.000 -0.000 3/72000 40.0 17632.754 17632.754 17632.754 0.000 -0.000 -0.000 3/72000 50.0 11435.191 11435.191 11435.191 0.000 -0.000 -0.000 3/72000 60.0 7296.298 7296.298 7296.298 0.000 -0.000 -0.000 3/72000 70.0 4532.431 4532.431 4532.431 0.000 -0.000 -0.000 3/72000 80.0 2826.755 2826.755 2826.755 0.000 -0.000 -0.000 3/72000 90.0 1821.098 1821.098 1821.098 0.000 -0.000 -0.000 3/72000 100.0 1230.270 1230.270 1230.270 0.000 -0.000 -0.000 3/72000 110.0 875.159 875.159 875.159 0.000 -0.000 -0.000 3/72000 120.0 653.956 653.956 653.956 0.000 -0.000 -0.000 3/72000 130.0 510.513 510.513 510.513 0.000 -0.000 -0.000 3/72000 140.0 413.710 413.710 413.710 0.000 -0.000 -0.000 3/72000 150.0 345.902 345.902 345.902 0.000 -0.000 -0.000 3/72000 160.0 296.772 296.772 296.772 0.000 -0.000 -0.000 3/72000 170.0 260.084 260.084 260.084 0.000 -0.000 -0.000 3/72000 180.0 231.939 231.939 231.939 0.000 -0.000 -0.000 3/72000 190.0 209.825 209.825 209.825 0.000 -0.000 -0.000 3/72000 200.0 192.077 192.077 192.077 0.000 -0.000 -0.000 3/72000 210.0 177.558 177.558 177.558 0.000 -0.000 -0.000 3/72000 220.0 165.477 165.477 165.477 0.000 -0.000 -0.000 3/72000 230.0 155.272 155.272 155.272 0.000 -0.000 -0.000 3/72000 240.0 146.531 146.531 146.531 0.000 -0.000 -0.000 3/72000 250.0 138.953 138.953 138.953 0.000 -0.000 -0.000 3/72000 260.0 132.310 132.310 132.310 0.000 -0.000 -0.000 3/72000 270.0 126.429 126.429 126.429 0.000 -0.000 -0.000 3/72000 280.0 121.177 121.177 121.177 0.000 -0.000 -0.000 3/72000 290.0 116.448 116.448 116.448 0.000 -0.000 -0.000 3/72000 300.0 112.161 112.161 112.161 0.000 -0.000 -0.000 3/72000 310.0 108.250 108.250 108.250 0.000 -0.000 -0.000 3/72000 320.0 104.661 104.661 104.661 0.000 -0.000 -0.000 3/72000 330.0 101.350 101.350 101.350 0.000 -0.000 -0.000 3/72000 340.0 98.283 98.283 98.283 0.000 -0.000 -0.000 3/72000 350.0 95.429 95.429 95.429 0.000 -0.000 -0.000 3/72000 360.0 92.763 92.763 92.763 0.000 -0.000 -0.000 3/72000 370.0 90.265 90.265 90.265 0.000 -0.000 -0.000 3/72000 380.0 87.918 87.918 87.918 0.000 -0.000 -0.000 3/72000 390.0 85.705 85.705 85.705 0.000 -0.000 -0.000 3/72000 400.0 83.615 83.615 83.615 0.000 -0.000 -0.000 3/72000 410.0 81.635 81.635 81.635 0.000 -0.000 -0.000 3/72000 420.0 79.756 79.756 79.756 0.000 -0.000 -0.000 3/72000 430.0 77.970 77.970 77.970 0.000 -0.000 -0.000 3/72000 440.0 76.269 76.269 76.269 0.000 -0.000 -0.000 3/72000 450.0 74.646 74.646 74.646 0.000 -0.000 -0.000 3/72000 460.0 73.095 73.095 73.095 0.000 -0.000 -0.000 3/72000 470.0 71.612 71.612 71.612 0.000 -0.000 -0.000 3/72000 480.0 70.191 70.191 70.191 0.000 -0.000 -0.000 3/72000 490.0 68.828 68.828 68.828 0.000 -0.000 -0.000 3/72000 500.0 67.520 67.520 67.520 0.000 -0.000 -0.000 3/72000 510.0 66.262 66.262 66.262 0.000 -0.000 -0.000 3/72000 520.0 65.053 65.053 65.053 0.000 -0.000 -0.000 3/72000 530.0 63.888 63.888 63.888 0.000 -0.000 -0.000 3/72000 540.0 62.765 62.765 62.765 0.000 -0.000 -0.000 3/72000 550.0 61.682 61.682 61.682 0.000 -0.000 -0.000 3/72000 560.0 60.637 60.637 60.637 0.000 -0.000 -0.000 3/72000 570.0 59.628 59.628 59.628 0.000 -0.000 -0.000 3/72000 580.0 58.652 58.652 58.652 0.000 -0.000 -0.000 3/72000 590.0 57.708 57.708 57.708 0.000 -0.000 -0.000 3/72000 600.0 56.794 56.794 56.794 0.000 -0.000 -0.000 3/72000 610.0 55.910 55.910 55.910 0.000 -0.000 -0.000 3/72000 620.0 55.053 55.053 55.053 0.000 -0.000 -0.000 3/72000 630.0 54.221 54.221 54.221 0.000 -0.000 -0.000 3/72000 640.0 53.415 53.415 53.415 0.000 -0.000 -0.000 3/72000 650.0 52.633 52.633 52.633 0.000 -0.000 -0.000 3/72000 660.0 51.873 51.873 51.873 0.000 -0.000 -0.000 3/72000 670.0 51.135 51.135 51.135 0.000 -0.000 -0.000 3/72000 680.0 50.418 50.418 50.418 0.000 -0.000 -0.000 3/72000 690.0 49.721 49.721 49.721 0.000 -0.000 -0.000 3/72000 700.0 49.043 49.043 49.043 0.000 -0.000 -0.000 3/72000 710.0 48.383 48.383 48.383 0.000 -0.000 -0.000 3/72000 720.0 47.740 47.740 47.740 0.000 -0.000 -0.000 3/72000 730.0 47.115 47.115 47.115 0.000 -0.000 -0.000 3/72000 740.0 46.505 46.505 46.505 0.000 -0.000 -0.000 3/72000 750.0 45.912 45.912 45.912 0.000 -0.000 -0.000 3/72000 760.0 45.333 45.333 45.333 0.000 -0.000 -0.000 3/72000 770.0 44.768 44.768 44.768 0.000 -0.000 -0.000 3/72000 780.0 44.218 44.218 44.218 0.000 -0.000 -0.000 3/72000 790.0 43.680 43.680 43.680 0.000 -0.000 -0.000 3/72000 800.0 43.156 43.156 43.156 0.000 -0.000 -0.000 3/72000 810.0 42.644 42.644 42.644 0.000 -0.000 -0.000 3/72000 820.0 42.144 42.144 42.144 0.000 -0.000 -0.000 3/72000 830.0 41.655 41.655 41.655 0.000 -0.000 -0.000 3/72000 840.0 41.178 41.178 41.178 0.000 -0.000 -0.000 3/72000 850.0 40.711 40.711 40.711 0.000 -0.000 -0.000 3/72000 860.0 40.255 40.255 40.255 0.000 -0.000 -0.000 3/72000 870.0 39.809 39.809 39.809 0.000 -0.000 -0.000 3/72000 880.0 39.372 39.372 39.372 0.000 -0.000 -0.000 3/72000 890.0 38.945 38.945 38.945 0.000 -0.000 -0.000 3/72000 900.0 38.527 38.527 38.527 0.000 -0.000 -0.000 3/72000 910.0 38.118 38.118 38.118 0.000 -0.000 -0.000 3/72000 920.0 37.718 37.718 37.718 0.000 -0.000 -0.000 3/72000 930.0 37.325 37.325 37.325 0.000 -0.000 -0.000 3/72000 940.0 36.941 36.941 36.941 0.000 -0.000 -0.000 3/72000 950.0 36.565 36.565 36.565 0.000 -0.000 -0.000 3/72000 960.0 36.196 36.196 36.196 0.000 -0.000 -0.000 3/72000 970.0 35.834 35.834 35.834 0.000 -0.000 -0.000 3/72000 980.0 35.480 35.480 35.480 0.000 -0.000 -0.000 3/72000 990.0 35.132 35.132 35.132 0.000 -0.000 -0.000 3/72000 1000.0 34.792 34.792 34.792 0.000 -0.000 -0.000 3/72000 Thermal conductivity related properties were written into "kappa-m202020.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:52:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|