----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:01:19]------------------------- 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 2.288636464999999 2.288636464999999 b 2.288636464999999 0.000000000000000 2.288636464999999 c 2.288636464999999 2.288636464999999 0.000000000000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.577272929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.577272929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.577272929999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 6 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 3 7 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 8 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 3 9 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 3 11 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 12 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.154545859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.154545859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.154545859999997 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 2 34 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 2 35 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 2 36 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 2 37 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 2 38 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 2 39 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 2 40 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 2 41 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 3 42 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 3 43 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 3 44 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 3 45 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 3 46 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 3 47 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 3 48 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 3 49 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 50 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 2 51 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 2 52 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 53 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 2 54 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 55 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 56 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 2 57 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 3 58 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 3 59 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 3 60 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 3 61 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 3 62 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 3 63 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 3 64 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 3 65 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 2 66 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 2 67 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 2 68 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 2 69 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 2 70 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 2 71 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 2 72 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 2 73 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 3 74 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 3 75 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 3 76 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 3 77 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 3 78 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 3 79 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 3 80 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 3 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 2 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 2 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 2 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 2 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 3 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 3 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 3 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 3 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 3 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 3 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 3 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9493173 0.0000000 0.0000000 0.0000000 2.9493173 0.0000000 0.0000000 0.0000000 2.9493173 -------------------------- Born effective charges -------------------------- 1 O -1.7909654 0.0000000 0.0000000 0.0000000 -1.7909654 0.0000000 0.0000000 0.0000000 -1.7909654 2 Li 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 3 Li 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 ---------------------------------------------------------------------------- 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: 0.020 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.024 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:01:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:23]------------------------- 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 2.288636464999999 2.288636464999999 b 2.288636464999999 0.000000000000000 2.288636464999999 c 2.288636464999999 2.288636464999999 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.154545859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.154545859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.154545859999997 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 33 34 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 33 35 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 33 36 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 33 37 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 33 38 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 33 39 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 33 40 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 33 41 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 41 42 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 41 43 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 41 44 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 41 45 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 41 46 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 41 47 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 41 48 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 41 49 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 33 50 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 33 51 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 33 52 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 33 53 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 33 54 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 33 55 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 33 56 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 33 57 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 41 58 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 41 59 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 41 60 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 41 61 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 41 62 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 41 63 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 41 64 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 41 65 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 33 66 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 33 67 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 33 68 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 33 69 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 33 70 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 33 71 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 33 72 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 33 73 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 41 74 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 41 75 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 41 76 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 41 77 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 41 78 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 41 79 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 41 80 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 41 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 33 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 33 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 33 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 33 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 33 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 33 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 33 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 33 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 41 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 41 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 41 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 41 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 41 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 41 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 41 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9493173 0.0000000 0.0000000 0.0000000 2.9493173 0.0000000 0.0000000 0.0000000 2.9493173 -------------------------- Born effective charges -------------------------- 1 O -1.7909654 0.0000000 0.0000000 0.0000000 -1.7909654 0.0000000 0.0000000 0.0000000 -1.7909654 2 Li 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 3 Li 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) 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 19:01:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.288636464999999 2.288636464999999 b 2.288636464999999 0.000000000000000 2.288636464999999 c 2.288636464999999 2.288636464999999 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.154545859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.154545859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.154545859999997 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 33 34 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 33 35 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 33 36 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 33 37 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 33 38 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 33 39 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 33 40 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 33 41 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 41 42 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 41 43 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 41 44 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 41 45 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 41 46 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 41 47 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 41 48 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 41 49 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 33 50 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 33 51 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 33 52 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 33 53 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 33 54 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 33 55 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 33 56 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 33 57 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 41 58 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 41 59 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 41 60 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 41 61 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 41 62 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 41 63 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 41 64 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 41 65 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 33 66 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 33 67 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 33 68 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 33 69 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 33 70 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 33 71 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 33 72 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 33 73 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 41 74 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 41 75 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 41 76 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 41 77 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 41 78 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 41 79 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 41 80 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 41 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 33 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 33 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 33 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 33 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 33 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 33 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 33 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 33 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 41 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 41 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 41 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 41 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 41 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 41 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 41 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9493173 0.0000000 0.0000000 0.0000000 2.9493173 0.0000000 0.0000000 0.0000000 2.9493173 -------------------------- Born effective charges -------------------------- 1 O -1.7909654 0.0000000 0.0000000 0.0000000 -1.7909654 0.0000000 0.0000000 0.0000000 -1.7909654 2 Li 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 3 Li 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 0.0000000 0.0000000 0.0000000 0.8954827 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) 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 ... [ 19 19 19 ] 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: 1.44, Number of G-points: 307, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/220) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 220 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 13.709 ( 0.000 0.000 0.000) 0.000 13.709 ( 0.000 0.000 0.000) 0.000 13.709 ( 0.000 0.000 0.000) 0.000 16.261 ( 0.000 0.000 0.000) 0.000 16.261 ( 0.000 0.000 0.000) 0.000 16.261 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/220) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -35.979 35.979 35.979) 62.318 1.249 ( -35.979 35.979 35.979) 62.318 1.789 ( -51.582 51.582 51.582) 89.343 13.722 ( -0.715 0.715 0.715) 1.238 13.722 ( -0.715 0.715 0.715) 1.238 16.232 ( 1.665 -1.665 -1.665) 2.883 16.232 ( 1.665 -1.665 -1.665) 2.883 16.261 ( -0.008 0.008 0.008) 0.014 21.345 ( 3.016 -3.016 -3.016) 5.224 ======================= Grid point 2 (3/220) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -34.957 34.957 34.957) 60.548 2.475 ( -34.957 34.957 34.957) 60.548 3.550 ( -50.423 50.423 50.423) 87.336 13.755 ( -1.138 1.138 1.138) 1.970 13.755 ( -1.138 1.138 1.138) 1.970 16.147 ( 3.283 -3.283 -3.283) 5.687 16.147 ( 3.283 -3.283 -3.283) 5.687 16.262 ( -0.032 0.032 0.032) 0.056 21.188 ( 6.151 -6.151 -6.151) 10.654 ======================= Grid point 3 (4/220) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.654 ( -33.328 33.328 33.328) 57.726 3.654 ( -33.328 33.328 33.328) 57.726 5.260 ( -48.609 48.609 48.609) 84.193 13.795 ( -1.121 1.121 1.121) 1.942 13.795 ( -1.121 1.121 1.121) 1.942 16.007 ( 4.806 -4.806 -4.806) 8.324 16.007 ( 4.806 -4.806 -4.806) 8.324 16.263 ( -0.029 0.029 0.029) 0.050 20.919 ( 9.402 -9.402 -9.402) 16.285 ======================= Grid point 4 (5/220) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.767 ( -31.120 31.120 31.120) 53.901 4.767 ( -31.120 31.120 31.120) 53.901 6.897 ( -46.191 46.191 46.191) 80.005 13.828 ( -0.737 0.737 0.737) 1.277 13.828 ( -0.737 0.737 0.737) 1.277 15.817 ( 6.172 -6.172 -6.172) 10.690 15.817 ( 6.172 -6.172 -6.172) 10.690 16.263 ( 0.042 -0.042 -0.042) 0.073 20.539 ( 12.625 -12.625 -12.625) 21.867 ======================= Grid point 5 (6/220) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.793 ( -28.247 28.247 28.247) 48.925 5.793 ( -28.247 28.247 28.247) 48.925 8.438 ( -43.031 43.031 43.031) 74.533 13.845 ( -0.250 0.250 0.250) 0.432 13.845 ( -0.250 0.250 0.250) 0.432 15.584 ( 7.286 -7.286 -7.286) 12.619 15.584 ( 7.286 -7.286 -7.286) 12.619 16.261 ( 0.039 -0.039 -0.039) 0.067 20.051 ( 15.604 -15.604 -15.604) 27.026 ======================= Grid point 6 (7/220) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.706 ( -24.465 24.465 24.465) 42.374 6.706 ( -24.465 24.465 24.465) 42.374 9.852 ( -38.656 38.656 38.656) 66.955 13.848 ( -0.000 0.000 0.000) 0.000 13.848 ( -0.000 0.000 0.000) 0.000 15.319 ( 7.973 -7.973 -7.973) 13.810 15.319 ( 7.973 -7.973 -7.973) 13.810 16.267 ( -0.545 0.545 0.545) 0.945 19.468 ( 18.121 -18.121 -18.121) 31.386 ======================= Grid point 7 (8/220) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.466 ( -19.395 19.395 19.395) 33.593 7.466 ( -19.395 19.395 19.395) 33.593 11.080 ( -32.099 32.099 32.099) 55.597 13.850 ( -0.225 0.225 0.225) 0.390 13.850 ( -0.225 0.225 0.225) 0.390 15.043 ( 7.898 -7.898 -7.898) 13.679 15.043 ( 7.898 -7.898 -7.898) 13.679 16.316 ( -2.622 2.622 2.622) 4.541 18.810 ( 19.897 -19.897 -19.897) 34.463 ======================= Grid point 8 (9/220) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.025 ( -12.696 12.696 12.696) 21.990 8.025 ( -12.696 12.696 12.696) 21.990 12.025 ( -21.987 21.987 21.987) 38.083 13.867 ( -0.742 0.742 0.742) 1.285 13.867 ( -0.742 0.742 0.742) 1.285 14.790 ( 6.443 -6.443 -6.443) 11.159 14.790 ( 6.443 -6.443 -6.443) 11.159 16.476 ( -7.062 7.062 7.062) 12.231 18.111 ( 20.292 -20.292 -20.292) 35.147 ======================= Grid point 9 (10/220) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.324 ( -4.454 4.454 4.454) 7.714 8.324 ( -4.454 4.454 4.454) 7.714 12.550 ( -7.905 7.905 7.905) 13.692 13.894 ( -0.576 0.576 0.576) 0.997 13.894 ( -0.576 0.576 0.576) 0.997 14.625 ( 2.706 -2.706 -2.706) 4.686 14.625 ( 2.706 -2.706 -2.706) 4.686 16.814 ( -11.937 11.937 11.937) 20.676 17.448 ( 16.951 -16.951 -16.951) 29.361 ======================= Grid point 20 (11/220) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 -0.000 53.572) 53.572 1.240 ( 0.000 -0.000 53.572) 53.572 2.310 ( 0.000 -0.000 99.666) 99.666 13.666 ( -0.000 0.000 -3.712) 3.712 13.666 ( -0.000 0.000 -3.712) 3.712 16.088 ( -0.000 0.000 -15.035) 15.035 16.310 ( 0.000 -0.000 4.168) 4.168 16.310 ( 0.000 -0.000 4.168) 4.168 21.405 ( 0.000 -0.000 0.718) 0.718 ======================= Grid point 21 (12/220) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -23.069 23.069 45.342) 55.859 2.242 ( -29.125 29.125 45.024) 61.022 3.635 ( -16.917 16.917 91.273) 94.356 13.635 ( -1.873 1.873 -5.642) 6.233 13.700 ( -5.794 5.794 -4.527) 9.361 15.893 ( -1.765 1.765 -22.353) 22.492 16.328 ( 3.526 -3.526 6.104) 7.882 16.351 ( 1.504 -1.504 6.100) 6.460 21.320 ( 7.290 -7.290 0.364) 10.316 ======================= Grid point 22 (13/220) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( -29.063 29.063 37.926) 55.926 3.450 ( -31.280 31.280 41.887) 60.921 5.119 ( -26.297 26.297 78.711) 87.055 13.618 ( -3.315 3.315 -7.836) 9.132 13.795 ( -5.817 5.817 -2.769) 8.680 15.655 ( -3.399 3.399 -29.339) 29.730 16.288 ( 6.945 -6.945 7.906) 12.609 16.382 ( 2.742 -2.742 7.786) 8.699 21.095 ( 11.428 -11.428 -1.807) 16.262 ======================= Grid point 23 (14/220) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.321 ( -30.241 30.241 32.794) 53.893 4.618 ( -28.279 28.279 41.645) 57.739 6.627 ( -31.747 31.747 66.566) 80.292 13.602 ( -4.255 4.255 -10.299) 11.928 13.895 ( -4.251 4.251 -0.224) 6.017 15.376 ( -4.968 4.968 -35.793) 36.476 16.191 ( 10.178 -10.178 9.521) 17.258 16.404 ( 3.798 -3.798 9.084) 10.553 20.755 ( 14.936 -14.936 -4.486) 21.594 ======================= Grid point 24 (15/220) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.361 ( -29.276 29.276 28.767) 50.415 5.698 ( -24.068 24.068 41.157) 53.408 8.093 ( -34.440 34.440 55.384) 73.753 13.574 ( -4.885 4.885 -12.890) 14.625 13.983 ( -2.172 2.172 2.557) 3.997 15.064 ( -6.600 6.600 -41.383) 42.423 16.040 ( 13.120 -13.120 10.877) 21.507 16.416 ( 4.634 -4.634 9.990) 11.948 20.307 ( 18.213 -18.213 -6.898) 26.665 ======================= Grid point 25 (16/220) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.318 ( -26.710 26.710 25.234) 45.427 6.662 ( -19.241 19.241 39.295) 47.797 9.468 ( -34.801 34.801 44.451) 66.319 13.532 ( -5.614 5.614 -15.353) 17.284 14.052 ( -0.002 0.002 4.875) 4.875 14.738 ( -8.462 8.462 -44.787) 46.358 15.840 ( 15.613 -15.613 11.904) 25.085 16.424 ( 4.894 -4.894 10.780) 12.811 19.764 ( 21.197 -21.197 -8.572) 31.178 ======================= Grid point 26 (17/220) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.157 ( -22.392 22.392 21.716) 38.398 7.473 ( -13.627 13.627 35.448) 40.347 10.692 ( -32.546 32.546 32.387) 56.280 13.486 ( -6.940 6.940 -17.314) 19.903 14.071 ( 0.688 -0.688 -2.620) 2.795 14.462 ( -9.442 9.442 -35.708) 38.123 15.600 ( 17.411 -17.411 12.546) 27.636 16.451 ( 3.775 -3.775 12.035) 13.166 19.143 ( 23.731 -23.731 -9.018) 34.751 ======================= Grid point 27 (18/220) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.829 ( -15.936 15.936 17.654) 28.628 8.085 ( -6.915 6.915 29.040) 30.642 11.671 ( -26.782 26.782 17.182) 41.591 13.464 ( -9.240 9.240 -18.231) 22.431 13.925 ( -5.241 5.241 -28.627) 29.571 14.407 ( -4.619 4.619 -4.387) 7.869 15.334 ( 18.148 -18.148 12.747) 28.656 16.551 ( 0.193 -0.193 14.346) 14.349 18.479 ( 25.433 -25.433 -7.287) 36.698 ======================= Grid point 28 (19/220) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.274 ( -7.237 7.237 12.501) 16.156 8.439 ( 0.862 -0.862 19.579) 19.617 12.270 ( -17.287 17.287 -2.880) 24.616 13.505 ( -12.353 12.353 -17.400) 24.657 13.743 ( -8.254 8.254 -28.145) 30.470 14.504 ( -2.832 2.832 4.847) 6.287 15.068 ( 17.373 -17.373 12.352) 27.500 16.791 ( -5.601 5.601 16.409) 18.221 17.839 ( 24.980 -24.980 -0.720) 35.334 ======================= Grid point 29 (20/220) ======================= q-point: (-0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.434 ( 2.883 -2.883 6.237) 7.452 8.484 ( 8.824 -8.824 7.399) 14.507 12.395 ( -6.423 6.423 -21.408) 23.255 13.638 ( -15.021 15.021 -14.252) 25.581 13.648 ( -5.371 5.371 -17.772) 19.327 14.639 ( -5.359 5.359 2.655) 8.030 14.830 ( 14.609 -14.609 10.886) 23.352 17.025 ( 5.721 -5.721 4.476) 9.246 17.510 ( 4.587 -4.587 23.286) 24.173 ======================= Grid point 30 (21/220) ======================= q-point: (-0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.210 ( 15.598 -15.598 -5.477) 22.729 8.286 ( 12.802 -12.802 -0.212) 18.106 12.092 ( 7.804 -7.804 -28.896) 30.932 13.553 ( -3.378 3.378 -15.394) 16.118 13.855 ( -14.548 14.548 -8.199) 22.147 14.659 ( 8.857 -8.857 6.976) 14.337 14.823 ( -9.590 9.590 -0.503) 13.572 16.783 ( 15.639 -15.639 10.706) 24.572 18.001 ( -13.578 13.578 28.100) 34.035 ======================= Grid point 31 (22/220) ======================= q-point: (-0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.662 ( 20.581 -20.581 -16.532) 33.474 7.856 ( 21.261 -21.261 -5.674) 30.599 11.373 ( 24.006 -24.006 -31.338) 46.203 13.482 ( -6.558 6.558 -16.231) 18.694 14.075 ( -5.848 5.848 2.830) 8.741 14.613 ( -3.559 3.559 -2.459) 5.602 15.059 ( -11.727 11.727 -1.647) 16.666 16.620 ( 13.409 -13.409 18.377) 26.407 18.664 ( -16.207 16.207 25.980) 34.646 ======================= Grid point 32 (23/220) ======================= q-point: (-0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.905 ( 24.150 -24.150 -24.696) 42.147 7.197 ( 27.952 -27.952 -9.620) 40.684 10.309 ( 35.838 -35.838 -32.215) 60.055 13.476 ( -8.704 8.704 -15.933) 20.134 14.155 ( 5.216 -5.216 11.042) 13.279 14.782 ( -16.319 16.319 -9.993) 25.150 15.312 ( -11.927 11.927 -2.139) 17.003 16.565 ( 11.649 -11.649 21.088) 26.760 19.320 ( -15.998 15.998 22.923) 32.208 ======================= Grid point 33 (24/220) ======================= q-point: (-0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.999 ( 26.915 -26.915 -30.154) 48.560 6.366 ( 33.152 -33.152 -12.067) 48.412 9.020 ( 43.848 -43.848 -31.382) 69.499 13.502 ( -8.846 8.846 -15.118) 19.623 14.129 ( 7.208 -7.208 10.239) 14.448 15.077 ( -18.197 18.197 -9.228) 27.340 15.551 ( -11.093 11.093 -2.516) 15.889 16.550 ( 10.584 -10.584 20.206) 25.146 19.916 ( -14.510 14.510 19.410) 28.246 ======================= Grid point 34 (25/220) ======================= q-point: (-0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.986 ( 29.354 -29.354 -33.188) 53.149 5.408 ( 37.301 -37.301 -13.094) 54.353 7.591 ( 49.975 -49.975 -28.681) 76.273 13.529 ( -7.964 7.964 -13.935) 17.917 14.068 ( 6.871 -6.871 7.534) 12.296 15.386 ( -16.451 16.451 -6.914) 24.271 15.760 ( -9.677 9.677 -2.662) 13.942 16.534 ( 9.578 -9.578 17.078) 21.797 20.426 ( -12.279 12.279 15.561) 23.317 ======================= Grid point 35 (26/220) ======================= q-point: (-0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.897 ( 31.864 -31.864 -33.145) 55.940 4.360 ( 40.793 -40.793 -12.477) 59.023 6.076 ( 55.284 -55.284 -23.758) 81.713 13.548 ( -6.679 6.679 -11.792) 15.108 13.988 ( 6.207 -6.207 4.726) 9.969 15.668 ( -13.689 13.689 -4.525) 19.881 15.934 ( -7.896 7.896 -2.335) 11.408 16.500 ( 8.196 -8.196 12.437) 17.000 20.834 ( -9.639 9.639 11.319) 17.718 ======================= Grid point 36 (27/220) ======================= q-point: (-0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 34.909 -34.909 -26.502) 56.033 3.258 ( 43.863 -43.863 -9.221) 62.713 4.519 ( 60.109 -60.109 -15.470) 86.403 13.571 ( -5.217 5.217 -7.640) 10.621 13.895 ( 5.253 -5.253 2.185) 7.743 15.908 ( -10.500 10.500 -2.217) 15.014 16.071 ( -5.898 5.898 -1.401) 8.458 16.442 ( 6.357 -6.357 6.635) 11.173 21.127 ( -6.939 6.939 6.384) 11.707 ======================= Grid point 37 (28/220) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 37.828 -37.828 0.000) 53.497 2.158 ( 46.155 -46.155 0.000) 65.273 2.990 ( 63.727 -63.727 0.000) 90.123 13.625 ( -3.588 3.588 0.000) 5.075 13.801 ( 3.853 -3.853 0.000) 5.449 16.098 ( -7.088 7.088 0.000) 10.024 16.174 ( -3.841 3.841 0.000) 5.433 16.359 ( 4.252 -4.252 0.000) 6.014 21.296 ( -4.466 4.466 0.000) 6.316 ======================= Grid point 40 (29/220) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.000 -0.000 52.024) 52.024 2.456 ( 0.000 -0.000 52.024) 52.024 4.565 ( 0.000 -0.000 96.042) 96.042 13.539 ( -0.000 0.000 -7.313) 7.313 13.539 ( -0.000 0.000 -7.313) 7.313 15.574 ( -0.000 0.000 -29.451) 29.451 16.449 ( 0.000 -0.000 7.798) 7.798 16.449 ( 0.000 -0.000 7.798) 7.798 21.430 ( 0.000 -0.000 1.462) 1.462 ======================= Grid point 41 (30/220) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( -14.491 14.491 47.718) 51.933 3.315 ( -21.628 21.628 47.473) 56.474 5.741 ( -7.860 7.860 90.364) 91.045 13.464 ( -1.606 1.606 -9.195) 9.472 13.542 ( -7.637 7.637 -8.921) 14.008 15.217 ( -1.771 1.771 -36.235) 36.322 16.507 ( 3.474 -3.474 9.295) 10.513 16.530 ( 1.463 -1.463 9.309) 9.537 21.346 ( 8.591 -8.591 1.764) 12.276 ======================= Grid point 42 (31/220) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( -21.156 21.156 41.759) 51.371 4.433 ( -28.589 28.589 43.392) 59.309 6.972 ( -13.438 13.438 80.357) 82.574 13.397 ( -2.752 2.752 -11.350) 11.999 13.653 ( -10.470 10.470 -9.059) 17.358 14.824 ( -3.536 3.536 -42.612) 42.904 16.503 ( 6.837 -6.837 10.543) 14.306 16.595 ( 2.805 -2.805 10.548) 11.269 21.093 ( 14.667 -14.667 1.401) 20.790 ======================= Grid point 43 (32/220) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.125 ( -23.650 23.650 36.556) 49.548 5.582 ( -27.911 27.911 42.076) 57.693 8.191 ( -18.281 18.281 67.481) 72.264 13.325 ( -3.465 3.465 -13.707) 14.557 13.800 ( -10.390 10.390 -7.453) 16.476 14.403 ( -5.470 5.470 -48.362) 48.977 16.435 ( 10.018 -10.018 11.480) 18.235 16.643 ( 4.042 -4.042 11.443) 12.791 20.713 ( 19.220 -19.220 0.654) 27.188 ======================= Grid point 44 (33/220) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.068 ( -23.632 23.632 32.249) 46.443 6.659 ( -23.196 23.196 42.133) 53.398 9.351 ( -22.331 22.331 52.412) 61.191 13.240 ( -4.027 4.027 -16.103) 17.081 13.911 ( -6.418 6.418 -27.280) 28.750 14.015 ( -10.423 10.423 -30.176) 33.584 16.307 ( 12.913 -12.913 12.053) 21.881 16.674 ( 4.968 -4.968 12.110) 14.001 20.232 ( 22.888 -22.888 0.262) 32.370 ======================= Grid point 45 (34/220) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.940 ( -21.505 21.505 28.552) 41.715 7.597 ( -16.014 16.014 41.718) 47.469 10.402 ( -24.647 24.647 35.224) 49.554 13.143 ( -4.949 4.949 -18.304) 19.596 13.522 ( -9.308 9.308 -53.986) 55.567 14.149 ( -8.789 8.789 -1.885) 12.572 16.121 ( 15.362 -15.362 12.250) 24.941 16.700 ( 4.995 -4.995 12.858) 14.671 19.676 ( 25.817 -25.817 0.962) 36.523 ======================= Grid point 46 (35/220) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.696 ( -17.009 17.009 24.962) 34.666 8.332 ( -7.070 7.070 38.730) 40.000 11.255 ( -23.608 23.608 14.266) 36.306 13.056 ( -6.891 6.891 -19.939) 22.193 13.167 ( -13.379 13.379 -50.632) 54.052 14.334 ( -6.948 6.948 1.948) 10.017 15.886 ( 17.126 -17.126 12.110) 27.079 16.756 ( 3.141 -3.141 14.037) 14.723 19.082 ( 27.749 -27.749 3.724) 39.419 ======================= Grid point 47 (36/220) ======================= q-point: ( 0.47 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.272 ( -9.706 9.706 20.709) 24.845 8.783 ( 3.028 -3.028 30.410) 30.710 11.750 ( -18.493 18.493 -14.128) 29.725 13.019 ( -10.409 10.409 -20.357) 25.121 13.044 ( -18.322 18.322 -32.017) 41.188 14.487 ( -4.156 4.156 1.013) 5.964 15.618 ( 17.908 -17.908 11.705) 27.899 16.899 ( -1.121 1.121 15.424) 15.506 18.515 ( 27.614 -27.614 10.095) 40.336 ======================= Grid point 48 (37/220) ======================= q-point: ( 0.53 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.593 ( 0.106 -0.106 15.031) 15.032 8.869 ( 12.402 -12.402 15.018) 23.090 11.840 ( -14.012 14.012 -30.216) 36.134 13.085 ( -15.212 15.212 -18.792) 28.565 13.214 ( -16.233 16.233 -13.864) 26.818 14.527 ( -2.155 2.155 -6.362) 7.055 15.340 ( 17.461 -17.461 11.066) 27.060 17.141 ( -3.161 3.161 14.436) 15.112 18.110 ( 21.091 -21.091 21.720) 36.898 ======================= Grid point 49 (38/220) ======================= q-point: (-0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.574 ( 18.688 -18.688 -2.692) 26.566 8.603 ( 10.604 -10.604 8.213) 17.098 11.753 ( -6.472 6.472 -27.005) 28.514 13.290 ( -19.554 19.554 -15.318) 31.613 13.341 ( -4.963 4.963 -9.902) 12.137 14.504 ( -7.972 7.972 -13.468) 17.564 15.078 ( 15.767 -15.767 10.098) 24.478 17.251 ( 8.638 -8.638 14.659) 19.082 18.166 ( 0.132 -0.132 30.019) 30.020 ======================= Grid point 50 (39/220) ======================= q-point: (-0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.986 ( 22.373 -22.373 -15.848) 35.387 8.307 ( 19.740 -19.740 1.812) 27.976 11.446 ( 10.119 -10.119 -22.415) 26.594 13.240 ( 0.019 -0.019 -12.556) 12.556 13.617 ( -21.585 21.585 -11.043) 32.461 14.633 ( -15.765 15.765 -12.640) 25.629 14.852 ( 13.073 -13.073 8.528) 20.360 17.179 ( 13.398 -13.398 19.905) 27.481 18.651 ( -11.186 11.186 26.995) 31.289 ======================= Grid point 51 (40/220) ======================= q-point: (-0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.210 ( 25.146 -25.146 -23.102) 42.407 7.759 ( 26.910 -26.910 -2.897) 38.167 10.744 ( 28.614 -28.614 -20.751) 45.477 13.142 ( -4.891 4.891 -13.233) 14.932 14.006 ( -20.343 20.343 -6.252) 29.441 14.676 ( 9.179 -9.179 5.563) 14.123 14.893 ( -17.025 17.025 -9.397) 25.846 17.110 ( 13.018 -13.018 20.675) 27.684 19.236 ( -14.212 14.212 22.474) 30.150 ======================= Grid point 52 (41/220) ======================= q-point: (-0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.316 ( 27.881 -27.881 -25.554) 46.986 7.023 ( 32.447 -32.447 -5.561) 46.222 9.707 ( 40.684 -40.684 -18.805) 60.531 13.146 ( -7.659 7.659 -12.196) 16.312 14.340 ( -5.222 5.222 4.383) 8.588 14.608 ( -6.699 6.699 -4.248) 10.383 15.179 ( -15.549 15.549 -6.590) 22.956 17.045 ( 12.138 -12.138 17.800) 24.728 19.800 ( -14.485 14.485 17.667) 27.051 ======================= Grid point 53 (42/220) ======================= q-point: (-0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.354 ( 30.836 -30.836 -23.625) 49.597 6.155 ( 36.809 -36.809 -6.177) 52.422 8.481 ( 48.397 -48.397 -15.001) 70.068 13.198 ( -7.952 7.952 -10.227) 15.201 14.314 ( 7.760 -7.760 5.760) 12.395 14.905 ( -18.967 18.967 -5.476) 27.377 15.449 ( -13.273 13.273 -4.182) 19.231 16.954 ( 11.189 -11.189 12.821) 20.366 20.297 ( -13.447 13.447 12.484) 22.748 ======================= Grid point 54 (43/220) ======================= q-point: (-0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.375 ( 33.907 -33.907 -16.134) 50.594 5.203 ( 40.311 -40.311 -4.564) 57.190 7.160 ( 54.061 -54.061 -9.028) 76.985 13.276 ( -7.266 7.266 -6.466) 12.141 14.186 ( 7.322 -7.322 2.628) 10.683 15.276 ( -16.844 16.844 -2.489) 23.951 15.690 ( -10.778 10.778 -1.989) 15.371 16.823 ( 9.959 -9.959 6.697) 15.595 20.697 ( -11.636 11.636 6.662) 17.753 ======================= Grid point 55 (44/220) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.462 ( 36.232 -36.232 0.000) 51.240 4.214 ( 42.942 -42.942 0.000) 60.730 5.809 ( 58.327 -58.327 0.000) 82.486 13.392 ( -6.302 6.302 0.000) 8.913 14.042 ( 6.421 -6.421 0.000) 9.080 15.615 ( -13.810 13.810 0.000) 19.530 15.898 ( -8.290 8.290 0.000) 11.724 16.650 ( 8.331 -8.331 0.000) 11.782 20.979 ( -9.365 9.365 0.000) 13.244 ======================= Grid point 60 (45/220) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.626 ( 0.000 -0.000 49.590) 49.590 3.626 ( 0.000 -0.000 49.590) 49.590 6.708 ( 0.000 -0.000 89.850) 89.850 13.331 ( -0.000 0.000 -10.699) 10.699 13.331 ( -0.000 0.000 -10.699) 10.699 14.743 ( -0.000 0.000 -42.568) 42.568 16.661 ( 0.000 -0.000 10.456) 10.456 16.661 ( 0.000 -0.000 10.456) 10.456 21.473 ( 0.000 -0.000 2.257) 2.257 ======================= Grid point 61 (46/220) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.306 ( -10.108 10.108 46.411) 48.563 4.399 ( -17.527 17.527 46.384) 52.592 7.751 ( -3.111 3.111 83.804) 83.920 13.214 ( -1.274 1.274 -12.456) 12.586 13.297 ( -8.074 8.074 -12.243) 16.741 14.240 ( -1.737 1.737 -48.412) 48.475 16.747 ( 3.434 -3.434 11.344) 12.339 16.770 ( 1.400 -1.400 11.365) 11.536 21.398 ( 8.738 -8.738 2.826) 12.676 ======================= Grid point 62 (47/220) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.120 ( -15.965 15.965 41.800) 47.509 5.429 ( -26.159 26.159 42.850) 56.611 8.755 ( -5.079 5.079 73.690) 74.039 13.099 ( -2.112 2.112 -14.453) 14.759 13.399 ( -12.813 12.813 -12.609) 22.075 13.712 ( -3.512 3.512 -53.600) 53.830 16.763 ( 6.774 -6.774 11.897) 15.275 16.857 ( 2.746 -2.746 12.006) 12.619 21.151 ( 15.635 -15.635 3.528) 22.391 ======================= Grid point 63 (48/220) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.980 ( -18.780 18.780 37.377) 45.852 6.541 ( -27.843 27.843 41.036) 56.872 9.665 ( -7.194 7.194 59.614) 60.476 12.976 ( -2.614 2.614 -16.594) 17.001 13.174 ( -5.571 5.571 -57.789) 58.323 13.583 ( -14.684 14.684 -10.863) 23.436 16.709 ( 9.946 -9.946 12.070) 18.535 16.920 ( 3.981 -3.981 12.450) 13.664 20.774 ( 20.836 -20.836 4.410) 29.795 ======================= Grid point 64 (49/220) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.828 ( -19.221 19.221 33.584) 43.206 7.619 ( -24.188 24.188 40.913) 53.329 10.440 ( -9.441 9.441 40.747) 42.878 12.656 ( -8.502 8.502 -59.202) 60.411 12.838 ( -3.127 3.127 -18.749) 19.263 13.818 ( -14.790 14.790 -7.488) 22.216 16.584 ( 12.830 -12.830 11.855) 21.674 16.964 ( 4.782 -4.782 12.871) 14.539 20.307 ( 24.628 -24.628 5.898) 35.326 ======================= Grid point 65 (50/220) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.620 ( -17.253 17.253 30.320) 38.919 8.558 ( -15.415 15.415 41.171) 46.587 10.988 ( -10.729 10.729 10.362) 18.374 12.267 ( -13.965 13.965 -48.426) 52.299 12.694 ( -4.284 4.284 -20.722) 21.589 14.079 ( -13.416 13.416 -4.460) 19.490 16.394 ( 15.238 -15.238 11.302) 24.334 17.005 ( 4.453 -4.453 13.455) 14.856 19.793 ( 26.953 -26.953 8.621) 39.080 ======================= Grid point 66 (51/220) ======================= q-point: ( 0.47 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.296 ( -12.259 12.259 27.023) 32.107 9.209 ( -0.936 0.936 35.284) 35.308 11.121 ( -13.744 13.744 -30.367) 36.055 12.290 ( -20.018 20.018 -17.582) 33.325 12.573 ( -7.012 7.012 -22.027) 24.156 14.301 ( -9.755 9.755 -5.172) 14.733 16.148 ( 16.917 -16.917 10.512) 26.132 17.085 ( 2.080 -2.080 14.308) 14.607 19.289 ( 27.211 -27.211 13.225) 40.691 ======================= Grid point 67 (52/220) ======================= q-point: ( 0.53 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.772 ( -3.624 3.624 22.497) 23.073 9.326 ( 12.951 -12.951 8.978) 20.398 11.143 ( -17.551 17.551 -23.855) 34.426 12.535 ( -12.089 12.089 -21.532) 27.494 12.641 ( -21.018 21.018 -7.953) 30.770 14.366 ( -3.583 3.583 -11.263) 12.350 15.864 ( 17.599 -17.599 9.589) 26.673 17.251 ( -1.798 1.798 14.956) 15.171 18.878 ( 24.021 -24.021 19.544) 39.192 ======================= Grid point 68 (53/220) ======================= q-point: (-0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.912 ( 17.230 -17.230 -15.656) 28.963 8.951 ( 7.440 -7.440 15.723) 18.919 11.328 ( -10.920 10.920 -5.643) 16.442 12.656 ( -18.451 18.451 -18.141) 31.780 13.005 ( -16.251 16.251 -6.521) 23.890 14.221 ( -0.573 0.573 -18.904) 18.921 15.567 ( 17.134 -17.134 8.571) 25.703 17.478 ( -1.826 1.826 14.498) 14.726 18.677 ( 14.652 -14.652 24.934) 32.420 ======================= Grid point 69 (54/220) ======================= q-point: (-0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.250 ( 19.281 -19.281 -24.704) 36.793 8.796 ( 17.581 -17.581 8.113) 26.154 11.423 ( 1.672 -1.672 0.012) 2.365 12.959 ( -22.994 22.994 -13.006) 35.022 13.130 ( -0.963 0.963 -9.300) 9.399 14.115 ( -12.376 12.376 -18.330) 25.344 15.281 ( 15.639 -15.639 7.378) 23.315 17.609 ( 5.473 -5.473 14.858) 16.753 18.803 ( -0.435 0.435 24.236) 24.243 ======================= Grid point 70 (55/220) ======================= q-point: (-0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.483 ( 22.049 -22.049 -25.219) 40.104 8.356 ( 25.160 -25.160 2.198) 35.650 11.166 ( 20.432 -20.432 -2.674) 29.018 12.959 ( 1.089 -1.089 -11.660) 11.761 13.388 ( -24.449 24.449 -8.293) 35.556 14.348 ( -19.852 19.852 -10.812) 30.085 15.021 ( 13.527 -13.527 5.855) 20.006 17.591 ( 10.283 -10.283 14.709) 20.684 19.189 ( -10.052 10.052 18.867) 23.623 ======================= Grid point 71 (56/220) ======================= q-point: (-0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.669 ( 25.549 -25.549 -20.775) 41.678 7.715 ( 30.711 -30.711 -1.090) 43.445 10.447 ( 35.975 -35.975 -6.184) 51.250 12.887 ( -4.482 4.482 -8.335) 10.471 13.872 ( -23.711 23.711 -4.546) 33.839 14.706 ( -18.992 18.992 -6.019) 27.525 14.792 ( 11.306 -11.306 3.850) 16.447 17.490 ( 11.529 -11.529 11.594) 20.006 19.651 ( -13.598 13.598 12.841) 23.123 ======================= Grid point 72 (57/220) ======================= q-point: (-0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.843 ( 29.323 -29.323 -12.374) 43.276 6.939 ( 34.928 -34.928 -1.803) 49.428 9.442 ( 44.658 -44.658 -5.108) 63.362 12.944 ( -6.571 6.571 -4.738) 10.431 14.361 ( -20.965 20.965 -0.793) 29.660 14.588 ( 8.577 -8.577 0.743) 12.152 15.066 ( -16.467 16.467 -2.655) 23.438 17.328 ( 11.575 -11.575 6.347) 17.557 20.087 ( -14.279 14.279 6.609) 21.248 ======================= Grid point 73 (58/220) ======================= q-point: (-0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.055 ( 32.565 -32.565 0.000) 46.053 6.084 ( 38.143 -38.143 0.000) 53.942 8.314 ( 50.221 -50.221 0.000) 71.024 13.074 ( -7.119 7.119 0.000) 10.068 14.383 ( 8.461 -8.461 0.000) 11.966 14.839 ( -19.753 19.753 0.000) 27.935 15.398 ( -13.621 13.621 0.000) 19.263 17.104 ( 11.040 -11.040 0.000) 15.613 20.447 ( -13.430 13.430 0.000) 18.993 ======================= Grid point 80 (59/220) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.732 ( 0.000 -0.000 46.439) 46.439 4.732 ( 0.000 -0.000 46.439) 46.439 8.677 ( 0.000 -0.000 80.977) 80.977 13.049 ( -0.000 0.000 -13.767) 13.767 13.049 ( -0.000 0.000 -13.767) 13.767 13.633 ( -0.000 0.000 -53.566) 53.566 16.920 ( 0.000 -0.000 11.875) 11.875 16.920 ( 0.000 -0.000 11.875) 11.875 21.535 ( 0.000 -0.000 3.110) 3.110 ======================= Grid point 81 (60/220) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.344 ( -7.621 7.621 43.678) 44.988 5.437 ( -15.252 15.252 43.662) 48.699 9.568 ( 0.563 -0.563 73.691) 73.695 12.894 ( -0.923 0.923 -15.317) 15.372 12.982 ( -7.674 7.674 -19.170) 22.029 13.013 ( -2.565 2.565 -53.510) 53.633 17.019 ( 3.425 -3.425 12.079) 13.014 17.043 ( 1.325 -1.325 12.135) 12.279 21.475 ( 8.385 -8.385 3.828) 12.460 ======================= Grid point 82 (61/220) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.063 ( -12.689 12.689 39.976) 43.819 6.389 ( -24.544 24.544 40.360) 53.233 10.321 ( 2.007 -2.007 61.549) 61.614 12.383 ( -3.592 3.592 -61.255) 61.466 12.736 ( -1.457 1.457 -17.056) 17.180 13.095 ( -14.697 14.697 -13.328) 24.690 17.039 ( 6.783 -6.783 11.909) 15.292 17.138 ( 2.578 -2.578 12.220) 12.752 21.251 ( 15.243 -15.243 5.055) 22.141 ======================= Grid point 83 (62/220) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.831 ( -15.536 15.536 36.393) 42.511 7.453 ( -28.099 28.099 37.902) 54.915 10.865 ( 3.409 -3.409 41.165) 41.447 11.792 ( -6.856 6.856 -59.219) 60.007 12.566 ( -1.736 1.736 -18.921) 19.079 13.340 ( -17.441 17.441 -9.212) 26.329 16.980 ( 9.979 -9.979 11.354) 18.113 17.206 ( 3.654 -3.654 12.228) 13.276 20.905 ( 20.388 -20.388 6.766) 29.616 ======================= Grid point 84 (63/220) ======================= q-point: ( 0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.601 ( -16.214 16.214 33.356) 40.478 8.518 ( -26.368 26.368 36.718) 52.334 10.891 ( 2.105 -2.105 -30.251) 30.397 11.577 ( -9.739 9.739 -5.300) 14.757 12.381 ( -2.163 2.163 -20.866) 21.089 13.658 ( -16.971 16.971 -5.691) 24.667 16.843 ( 12.863 -12.863 10.458) 20.983 17.255 ( 4.182 -4.182 12.222) 13.578 20.485 ( 23.751 -23.751 9.123) 34.806 ======================= Grid point 85 (64/220) ======================= q-point: ( 0.47 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.325 ( -14.186 14.186 30.824) 36.778 9.438 ( -14.915 14.915 32.156) 38.457 10.419 ( -7.762 7.762 -48.790) 50.010 11.843 ( -10.595 10.595 5.056) 15.814 12.193 ( -3.593 3.593 -22.737) 23.298 13.952 ( -13.749 13.749 -6.549) 20.517 16.632 ( 15.219 -15.219 9.318) 23.453 17.305 ( 3.407 -3.407 12.289) 13.200 20.042 ( 25.049 -25.049 12.271) 37.489 ======================= Grid point 86 (65/220) ======================= q-point: ( 0.53 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.930 ( -8.135 8.135 27.942) 30.218 9.489 ( 6.836 -6.836 -28.775) 30.356 10.604 ( -21.275 21.275 11.731) 32.293 12.046 ( -7.571 7.571 -23.684) 25.992 12.156 ( -14.541 14.541 -0.483) 20.570 14.098 ( -7.596 7.596 -12.350) 16.368 16.363 ( 16.784 -16.784 8.055) 25.066 17.398 ( 0.613 -0.613 12.478) 12.508 19.636 ( 23.800 -23.800 15.784) 37.176 ======================= Grid point 87 (66/220) ======================= q-point: (-0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.904 ( 8.472 -8.472 -37.625) 39.486 9.292 ( 2.804 -2.804 22.290) 22.640 11.207 ( -10.269 10.269 24.465) 28.450 12.039 ( -15.172 15.172 -21.223) 30.179 12.511 ( -18.764 18.764 -4.414) 26.901 13.998 ( -0.200 0.200 -20.171) 20.173 16.053 ( 17.332 -17.332 6.748) 25.423 17.568 ( -2.859 2.859 12.157) 12.812 19.329 ( 19.462 -19.462 18.219) 33.007 ======================= Grid point 88 (67/220) ======================= q-point: (-0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.268 ( 11.380 -11.380 -32.867) 36.596 9.291 ( 14.681 -14.681 13.143) 24.572 11.591 ( 1.147 -1.147 23.173) 23.230 12.274 ( -22.696 22.696 -14.422) 35.189 12.878 ( -14.907 14.907 -4.607) 21.579 13.709 ( -0.848 0.848 -24.680) 24.710 15.729 ( 16.796 -16.796 5.385) 24.355 17.775 ( -2.622 2.622 10.684) 11.309 19.179 ( 11.063 -11.063 17.674) 23.605 ======================= Grid point 89 (68/220) ======================= q-point: (-0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.631 ( 15.553 -15.553 -23.882) 32.467 8.954 ( 22.882 -22.882 5.214) 32.778 11.645 ( 15.012 -15.012 15.106) 26.057 12.715 ( -25.864 25.864 -7.661) 37.370 12.889 ( 3.464 -3.464 -11.705) 12.688 13.745 ( -20.788 20.788 -12.242) 31.845 15.411 ( 15.368 -15.368 3.856) 22.073 17.886 ( 3.247 -3.247 8.599) 9.748 19.241 ( -0.807 0.807 13.233) 13.282 ======================= Grid point 90 (69/220) ======================= q-point: (-0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.006 ( 20.493 -20.493 -12.500) 31.563 8.395 ( 28.205 -28.205 0.965) 39.900 11.204 ( 30.974 -30.974 2.848) 43.896 12.742 ( -1.311 1.311 -5.857) 6.144 13.254 ( -25.852 25.852 -3.053) 36.687 14.173 ( -22.253 22.253 -3.987) 31.722 15.113 ( 13.467 -13.467 2.045) 19.155 17.824 ( 8.675 -8.675 5.240) 13.341 19.488 ( -9.718 9.718 6.722) 15.299 ======================= Grid point 91 (70/220) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.405 ( 25.454 -25.454 0.000) 35.998 7.703 ( 32.058 -32.058 0.000) 45.337 10.389 ( 39.495 -39.495 0.000) 55.855 12.787 ( -4.732 4.732 0.000) 6.693 13.818 ( -24.398 24.398 0.000) 34.504 14.635 ( -19.595 19.595 0.000) 27.711 14.838 ( 11.538 -11.538 0.000) 16.317 17.625 ( 10.983 -10.983 0.000) 15.533 19.802 ( -13.523 13.523 0.000) 19.125 ======================= Grid point 100 (71/220) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.758 ( 0.000 -0.000 42.703) 42.703 5.758 ( 0.000 -0.000 42.703) 42.703 10.412 ( 0.000 -0.000 69.463) 69.463 12.304 ( -0.000 0.000 -61.342) 61.342 12.702 ( -0.000 0.000 -16.376) 16.376 12.702 ( -0.000 0.000 -16.376) 16.376 17.197 ( 0.000 -0.000 11.964) 11.964 17.197 ( 0.000 -0.000 11.964) 11.964 21.616 ( 0.000 -0.000 3.948) 3.948 ======================= Grid point 101 (72/220) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.309 ( -6.191 6.191 40.087) 41.032 6.399 ( -13.798 13.798 39.928) 44.441 11.108 ( 5.013 -5.013 59.020) 59.445 11.604 ( -1.734 1.734 -63.385) 63.432 12.514 ( -0.576 0.576 -17.612) 17.631 12.636 ( -10.524 10.524 -14.818) 21.003 17.292 ( 3.454 -3.454 11.502) 12.496 17.318 ( 1.195 -1.195 11.606) 11.728 21.573 ( 7.767 -7.767 4.659) 11.931 ======================= Grid point 102 (73/220) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.950 ( -10.790 10.790 36.951) 39.977 7.273 ( -23.249 23.249 36.352) 49.015 10.912 ( -2.129 2.129 -62.640) 62.712 11.530 ( 6.774 -6.774 37.199) 38.413 12.320 ( -0.785 0.785 -18.988) 19.021 12.851 ( -16.939 16.939 -4.620) 24.397 17.301 ( 6.860 -6.860 10.675) 14.425 17.409 ( 2.272 -2.272 11.133) 11.587 21.379 ( 14.144 -14.144 5.949) 20.868 ======================= Grid point 103 (74/220) ======================= q-point: ( 0.42 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.643 ( -13.739 13.739 34.035) 39.191 8.269 ( -28.064 28.064 32.708) 51.429 10.255 ( -3.170 3.170 -61.908) 62.070 11.726 ( 3.743 -3.743 20.544) 21.214 12.111 ( -0.753 0.753 -20.526) 20.554 13.233 ( -16.040 16.040 1.914) 22.764 17.222 ( 10.094 -10.094 9.519) 17.157 17.471 ( 3.128 -3.128 10.527) 11.419 21.074 ( 18.809 -18.809 7.688) 27.688 ======================= Grid point 104 (75/220) ======================= q-point: ( 0.47 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.352 ( -14.703 14.703 31.773) 37.972 9.269 ( -25.947 25.947 24.595) 44.175 9.658 ( -6.500 6.500 -53.475) 54.259 11.869 ( -0.034 0.034 12.594) 12.594 11.883 ( -0.942 0.942 -22.339) 22.378 13.580 ( -12.882 12.882 -0.972) 18.243 17.058 ( 12.971 -12.971 8.120) 20.061 17.512 ( 3.327 -3.327 9.816) 10.885 20.706 ( 21.528 -21.528 9.697) 31.952 ======================= Grid point 105 (76/220) ======================= q-point: ( 0.53 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.029 ( -12.506 12.506 30.257) 35.047 9.039 ( -1.515 1.515 -49.855) 49.901 10.296 ( -28.170 28.170 24.875) 46.967 11.651 ( -2.678 2.678 -24.404) 24.696 12.026 ( -2.719 2.719 9.282) 10.047 13.774 ( -8.402 8.402 -8.989) 14.900 16.816 ( 15.259 -15.259 6.594) 22.565 17.555 ( 2.063 -2.063 9.181) 9.633 20.323 ( 22.103 -22.103 11.480) 33.300 ======================= Grid point 106 (77/220) ======================= q-point: ( 0.58 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.525 ( 0.508 -0.508 -41.299) 41.305 9.572 ( -4.017 4.017 27.684) 28.261 11.180 ( -23.006 23.006 25.454) 41.309 11.487 ( -9.294 9.294 -24.817) 28.083 12.208 ( -5.324 5.324 6.335) 9.840 13.741 ( -2.208 2.208 -18.377) 18.640 16.514 ( 16.711 -16.711 5.036) 24.164 17.642 ( -0.958 0.958 8.449) 8.556 19.966 ( 20.479 -20.479 12.075) 31.378 ======================= Grid point 107 (78/220) ======================= q-point: (-0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.070 ( 3.835 -3.835 -29.125) 29.625 9.763 ( 10.868 -10.868 17.436) 23.243 11.589 ( -21.159 21.159 -16.756) 34.296 11.894 ( -8.924 8.924 30.526) 33.032 12.440 ( -13.541 13.541 -0.770) 19.165 13.463 ( 3.451 -3.451 -25.659) 26.119 16.171 ( 17.156 -17.156 3.473) 24.509 17.790 ( -3.933 3.933 6.789) 8.777 19.668 ( 16.561 -16.561 10.479) 25.658 ======================= Grid point 108 (79/220) ======================= q-point: (-0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.677 ( 8.510 -8.510 -14.739) 19.028 9.516 ( 20.317 -20.317 5.487) 29.252 12.030 ( -26.765 26.765 -5.878) 38.305 12.184 ( 11.298 -11.298 23.925) 28.770 12.783 ( -7.562 7.562 -4.664) 11.667 13.153 ( -11.655 11.655 -19.922) 25.857 15.812 ( 16.596 -16.596 1.833) 23.542 17.947 ( -3.349 3.349 3.884) 6.125 19.459 ( 9.502 -9.502 6.276) 14.831 ======================= Grid point 109 (80/220) ======================= q-point: (-0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.332 ( 14.321 -14.321 0.000) 20.253 9.017 ( 24.962 -24.962 0.000) 35.301 11.888 ( 24.859 -24.859 0.000) 35.155 12.625 ( -27.091 27.091 0.000) 38.312 12.697 ( 1.184 -1.184 0.000) 1.675 13.600 ( -25.118 25.118 0.000) 35.522 15.456 ( 15.254 -15.254 0.000) 21.572 17.987 ( 2.514 -2.514 0.000) 3.555 19.395 ( -0.966 0.966 0.000) 1.366 ======================= Grid point 120 (81/220) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.691 ( 0.000 -0.000 38.346) 38.346 6.691 ( 0.000 -0.000 38.346) 38.346 10.848 ( -0.000 0.000 -64.269) 64.269 11.855 ( 0.000 -0.000 55.658) 55.658 12.302 ( -0.000 0.000 -18.270) 18.270 12.302 ( -0.000 0.000 -18.270) 18.270 17.461 ( 0.000 -0.000 10.789) 10.789 17.461 ( 0.000 -0.000 10.789) 10.789 21.714 ( 0.000 -0.000 4.545) 4.545 ======================= Grid point 121 (82/220) ======================= q-point: ( 0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.181 ( -5.467 5.467 35.598) 36.429 7.265 ( -12.613 12.613 35.193) 39.455 10.132 ( -1.562 1.562 -63.168) 63.206 11.994 ( 6.308 -6.308 0.752) 8.953 12.091 ( -0.210 0.210 -18.982) 18.985 12.593 ( -10.428 10.428 28.031) 31.674 17.539 ( 3.513 -3.513 9.747) 10.940 17.567 ( 1.028 -1.028 9.857) 9.964 21.686 ( 7.041 -7.041 5.003) 11.144 ======================= Grid point 122 (83/220) ======================= q-point: ( 0.42 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.753 ( -9.996 9.996 32.582) 35.516 8.048 ( -21.770 21.770 30.715) 43.488 9.475 ( -2.947 2.947 -59.743) 59.888 11.871 ( 0.007 -0.007 -19.746) 19.746 11.901 ( -0.192 0.192 -3.738) 3.748 13.097 ( -6.753 6.753 23.823) 25.666 17.522 ( 6.978 -6.978 8.400) 12.959 17.640 ( 1.954 -1.954 8.757) 9.183 21.517 ( 12.793 -12.793 5.886) 19.026 ======================= Grid point 123 (84/220) ======================= q-point: ( 0.47 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.383 ( -13.381 13.381 29.864) 35.355 8.867 ( -9.766 9.766 -30.985) 33.924 8.974 ( -21.322 21.322 2.704) 30.275 11.633 ( 0.609 -0.609 -20.684) 20.702 11.922 ( -4.022 4.022 -1.132) 5.800 13.440 ( -4.266 4.266 13.493) 14.780 17.412 ( 10.239 -10.239 6.824) 16.007 17.680 ( 2.628 -2.628 7.459) 8.334 21.246 ( 16.927 -16.927 6.872) 24.905 ======================= Grid point 124 (85/220) ======================= q-point: ( 0.53 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.419 ( -3.913 3.913 -44.129) 44.475 9.046 ( -15.152 15.152 28.038) 35.289 9.864 ( -29.838 29.838 19.015) 46.284 11.366 ( 1.181 -1.181 -22.165) 22.228 12.054 ( -5.662 5.662 4.262) 9.071 13.597 ( -1.627 1.627 1.717) 2.871 17.211 ( 13.093 -13.093 5.126) 19.213 17.697 ( 2.492 -2.492 6.142) 7.081 20.909 ( 19.266 -19.266 7.438) 28.243 ======================= Grid point 125 (86/220) ======================= q-point: ( 0.58 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.063 ( -3.022 3.022 -31.647) 31.934 9.706 ( -13.299 13.299 28.131) 33.839 10.743 ( -30.500 30.500 12.668) 44.955 11.078 ( -0.378 0.378 -25.056) 25.062 12.265 ( -4.749 4.749 10.866) 12.774 13.548 ( 1.824 -1.824 -9.822) 10.155 16.932 ( 15.310 -15.310 3.406) 21.918 17.718 ( 0.889 -0.889 4.842) 5.003 20.540 ( 19.809 -19.809 6.852) 28.841 ======================= Grid point 126 (87/220) ======================= q-point: (-0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.831 ( -0.843 0.843 -16.409) 16.452 10.180 ( 4.264 -4.264 23.401) 24.166 10.925 ( -16.376 16.376 -22.390) 32.213 11.553 ( -30.248 30.248 6.697) 43.298 12.496 ( -1.265 1.265 15.731) 15.833 13.295 ( 5.907 -5.907 -17.584) 19.468 16.592 ( 16.681 -16.681 1.711) 23.652 17.775 ( -1.971 1.971 2.981) 4.081 20.161 ( 18.655 -18.655 4.457) 26.757 ======================= Grid point 127 (88/220) ======================= q-point: (-0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.716 ( 2.922 -2.922 0.000) 4.133 9.993 ( 17.489 -17.489 0.000) 24.733 11.367 ( -27.078 27.078 0.000) 38.294 12.280 ( -28.862 28.862 0.000) 40.817 12.598 ( 5.434 -5.434 0.000) 7.685 12.971 ( 7.249 -7.249 0.000) 10.252 16.212 ( 17.094 -17.094 0.000) 24.175 17.870 ( -4.366 4.366 0.000) 6.174 19.791 ( 15.613 -15.613 0.000) 22.080 ======================= Grid point 140 (89/220) ======================= q-point: ( 0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.513 ( 0.000 -0.000 32.887) 32.887 7.513 ( 0.000 -0.000 32.887) 32.887 9.404 ( -0.000 0.000 -59.838) 59.838 11.871 ( -0.000 0.000 -18.832) 18.832 11.871 ( -0.000 0.000 -18.832) 18.832 12.960 ( 0.000 -0.000 40.273) 40.273 17.685 ( 0.000 -0.000 8.533) 8.533 17.685 ( 0.000 -0.000 8.533) 8.533 21.820 ( 0.000 -0.000 4.498) 4.498 ======================= Grid point 141 (90/220) ======================= q-point: ( 0.42 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.933 ( -5.305 5.305 29.355) 30.298 8.005 ( -11.395 11.395 28.622) 32.846 8.767 ( -1.608 1.608 -53.738) 53.786 11.655 ( 0.249 -0.249 -18.433) 18.437 11.702 ( -3.626 3.626 -16.390) 17.174 13.374 ( 0.125 -0.125 30.430) 30.431 17.733 ( 3.581 -3.581 7.047) 8.678 17.764 ( 0.927 -0.927 7.096) 7.216 21.796 ( 6.343 -6.343 4.419) 10.000 ======================= Grid point 142 (91/220) ======================= q-point: ( 0.47 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.247 ( -2.996 2.996 -44.169) 44.372 8.428 ( -10.241 10.241 25.362) 29.206 8.671 ( -19.972 19.972 22.026) 35.818 11.433 ( 1.135 -1.135 -17.674) 17.746 11.678 ( -8.458 8.458 -11.675) 16.714 13.638 ( 2.224 -2.224 19.807) 20.055 17.682 ( 7.092 -7.092 5.354) 11.370 17.805 ( 1.795 -1.795 5.458) 6.020 21.639 ( 11.574 -11.574 4.460) 16.964 ======================= Grid point 143 (92/220) ======================= q-point: ( 0.53 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.885 ( -3.929 3.929 -32.118) 32.595 8.982 ( -14.719 14.719 20.984) 29.557 9.413 ( -25.531 25.531 14.648) 38.964 11.192 ( 2.863 -2.863 -16.342) 16.837 11.822 ( -12.327 12.327 -5.214) 18.196 13.724 ( 4.953 -4.953 9.477) 11.784 17.532 ( 10.357 -10.357 3.555) 15.072 17.809 ( 2.316 -2.316 3.745) 4.975 21.375 ( 15.454 -15.454 4.119) 22.240 ======================= Grid point 144 (93/220) ======================= q-point: ( 0.58 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.695 ( -4.134 4.134 -16.868) 17.852 9.581 ( -18.908 18.908 15.564) 30.939 10.163 ( -28.765 28.765 6.632) 41.217 10.922 ( 5.723 -5.723 -13.570) 15.800 12.106 ( -13.850 13.850 0.855) 19.605 13.631 ( 8.048 -8.048 0.920) 11.419 17.291 ( 13.171 -13.171 1.750) 18.709 17.791 ( 1.958 -1.958 2.056) 3.449 21.030 ( 17.910 -17.910 2.795) 25.483 ======================= Grid point 145 (94/220) ======================= q-point: (-0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.685 ( -3.252 3.252 0.000) 4.599 10.186 ( -23.650 23.650 0.000) 33.447 10.633 ( 10.466 -10.466 0.000) 14.801 10.883 ( -30.486 30.486 0.000) 43.114 12.424 ( -11.434 11.434 0.000) 16.169 13.407 ( 10.282 -10.282 0.000) 14.540 16.971 ( 15.332 -15.332 0.000) 21.682 17.774 ( 0.417 -0.417 0.000) 0.589 20.621 ( 18.979 -18.979 0.000) 26.841 ======================= Grid point 160 (95/220) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.179 ( -0.000 0.000 -44.661) 44.661 8.183 ( 0.000 -0.000 24.677) 24.677 8.183 ( 0.000 -0.000 24.677) 24.677 11.458 ( -0.000 0.000 -16.380) 16.380 11.458 ( -0.000 0.000 -16.380) 16.380 13.702 ( 0.000 -0.000 24.187) 24.187 17.847 ( 0.000 -0.000 5.459) 5.459 17.847 ( 0.000 -0.000 5.459) 5.459 21.913 ( 0.000 -0.000 3.413) 3.413 ======================= Grid point 161 (96/220) ======================= q-point: ( 0.47 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.751 ( -1.554 1.554 -32.214) 32.289 8.498 ( -5.614 5.614 18.639) 20.259 8.553 ( -10.314 10.314 17.860) 23.059 11.278 ( 0.867 -0.867 -13.233) 13.290 11.358 ( -5.990 5.990 -12.156) 14.817 13.906 ( 2.297 -2.297 15.561) 15.896 17.858 ( 3.635 -3.635 3.691) 6.328 17.889 ( 0.939 -0.939 3.684) 3.917 21.880 ( 5.823 -5.823 2.646) 8.649 ======================= Grid point 162 (97/220) ======================= q-point: ( 0.53 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.519 ( -2.990 2.990 -16.946) 17.466 8.864 ( -11.254 11.254 10.848) 19.261 9.042 ( -18.398 18.398 8.868) 27.488 11.114 ( 2.534 -2.534 -8.289) 9.031 11.462 ( -11.835 11.835 -5.603) 17.650 13.950 ( 5.156 -5.156 6.928) 10.059 17.765 ( 7.162 -7.162 1.837) 10.294 17.889 ( 1.783 -1.783 1.827) 3.114 21.712 ( 10.843 -10.843 1.680) 15.427 ======================= Grid point 163 (98/220) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.502 ( -3.961 3.961 0.000) 5.602 9.250 ( -16.432 16.432 0.000) 23.239 9.588 ( -24.449 24.449 0.000) 34.576 10.978 ( 4.860 -4.860 0.000) 6.873 11.752 ( -15.350 15.350 0.000) 21.709 13.836 ( 7.772 -7.772 0.000) 10.991 17.573 ( 10.402 -10.402 0.000) 14.710 17.852 ( 2.214 -2.214 0.000) 3.131 21.424 ( 14.901 -14.901 0.000) 21.073 ======================= Grid point 181 (99/220) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.448 ( -0.000 0.000 -16.991) 16.991 8.598 ( 0.000 -0.000 10.058) 10.058 8.598 ( 0.000 -0.000 10.058) 10.058 11.169 ( -0.000 0.000 -7.318) 7.318 11.169 ( -0.000 0.000 -7.318) 7.318 14.072 ( 0.000 -0.000 8.040) 8.040 17.932 ( 0.000 -0.000 1.877) 1.877 17.932 ( 0.000 -0.000 1.877) 1.877 21.969 ( 0.000 -0.000 1.286) 1.286 ======================= Grid point 182 (100/220) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.368 ( -1.583 1.583 0.000) 2.238 8.726 ( -5.931 5.931 0.000) 8.388 8.770 ( -9.719 9.719 0.000) 13.744 11.112 ( 1.276 -1.276 0.000) 1.804 11.206 ( -6.806 6.806 0.000) 9.625 14.086 ( 2.824 -2.824 0.000) 3.993 17.901 ( 3.655 -3.655 0.000) 5.169 17.931 ( 0.970 -0.970 0.000) 1.371 21.911 ( 5.627 -5.627 0.000) 7.958 ======================= Grid point 406 (101/220) ======================= q-point: ( 0.16 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 0.000 23.913 46.315) 52.124 3.131 ( 0.000 47.676 42.426) 63.820 4.833 ( 0.000 25.301 87.123) 90.723 13.502 ( -0.000 -3.215 -7.063) 7.760 13.769 ( 0.000 15.284 -5.641) 16.291 15.613 ( -0.000 3.123 -29.367) 29.533 16.282 ( -0.000 -14.231 7.599) 16.132 16.501 ( 0.000 4.498 7.999) 9.176 21.251 ( -0.000 -12.702 -0.064) 12.702 ======================= Grid point 407 (102/220) ======================= q-point: ( 0.21 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.672 ( -19.220 26.050 41.456) 52.599 4.205 ( -8.522 45.740 40.511) 61.692 6.163 ( -9.347 30.597 77.475) 83.821 13.411 ( -6.942 -4.417 -8.617) 11.914 13.890 ( 0.973 17.051 -5.075) 17.817 15.291 ( -2.006 4.208 -35.940) 36.241 16.185 ( -1.938 -20.902 8.751) 22.743 16.629 ( 6.744 6.728 9.665) 13.571 21.031 ( 7.214 -16.159 -1.601) 17.768 ======================= Grid point 408 (103/220) ======================= q-point: ( 0.26 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.689 ( -26.118 26.329 36.328) 51.915 5.282 ( -12.106 39.486 40.007) 57.501 7.509 ( -15.998 33.827 66.097) 75.955 13.350 ( -10.508 -5.038 -10.332) 15.574 14.016 ( 2.595 16.855 -3.634) 17.437 14.932 ( -4.228 5.224 -41.908) 42.443 16.047 ( -3.689 -27.066 9.555) 28.939 16.723 ( 12.860 8.640 10.991) 18.996 20.684 ( 12.925 -18.969 -3.361) 23.199 ======================= Grid point 409 (104/220) ======================= q-point: ( 0.32 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.691 ( -26.952 26.030 31.825) 49.161 6.294 ( -12.517 31.637 39.705) 52.288 8.811 ( -20.953 34.896 53.864) 67.514 13.294 ( -11.912 -4.802 -12.019) 17.590 14.128 ( 4.557 15.072 -2.376) 15.924 14.554 ( -6.786 7.054 -46.046) 47.075 15.868 ( -5.125 -32.449 10.045) 34.353 16.785 ( 17.945 10.137 11.982) 23.840 20.227 ( 17.701 -21.382 -4.740) 28.160 ======================= Grid point 410 (105/220) ======================= q-point: ( 0.37 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.626 ( -24.238 25.097 27.810) 44.617 7.195 ( -10.506 23.123 38.459) 46.088 10.010 ( -24.303 32.871 40.387) 57.465 13.240 ( -12.203 -3.061 -13.301) 18.308 14.070 ( -3.321 5.871 -35.553) 36.187 14.335 ( -0.025 16.224 -13.471) 21.087 15.652 ( -6.248 -36.601 10.337) 38.542 16.824 ( 21.363 11.439 12.864) 27.435 19.684 ( 21.879 -23.253 -5.181) 32.346 ======================= Grid point 411 (106/220) ======================= q-point: ( 0.42 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.450 ( -18.360 23.114 23.856) 37.954 7.935 ( -6.323 14.138 35.356) 38.599 11.017 ( -26.174 25.531 23.896) 43.680 13.209 ( -11.758 1.530 -14.180) 18.485 13.720 ( -10.458 6.270 -46.056) 47.642 14.439 ( 4.869 15.830 0.446) 16.568 15.415 ( -6.899 -38.337 10.751) 40.409 16.866 ( 21.948 12.981 13.989) 29.085 19.082 ( 25.512 -24.227 -3.940) 35.403 ======================= Grid point 412 (107/220) ======================= q-point: ( 0.47 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.104 ( -9.024 19.062 19.132) 28.475 8.459 ( 0.142 5.045 29.536) 29.964 11.700 ( -27.365 11.752 2.640) 29.899 13.185 ( -13.184 5.715 -26.606) 30.238 13.493 ( -12.196 10.172 -26.905) 31.243 14.562 ( 5.234 12.117 1.758) 13.315 15.197 ( -5.473 -33.337 12.039) 35.864 16.959 ( 18.033 14.650 15.297) 27.818 18.472 ( 28.211 -23.179 0.538) 36.516 ======================= Grid point 413 (108/220) ======================= q-point: ( 0.53 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.498 ( 2.628 9.378 12.374) 15.747 8.715 ( 9.160 -0.925 20.317) 22.305 11.990 ( -26.524 1.575 -17.091) 31.593 13.064 ( -23.052 2.537 -33.361) 40.630 13.563 ( -6.375 8.200 -6.506) 12.256 14.611 ( 0.751 2.829 -1.657) 3.363 15.082 ( 3.011 -13.038 11.947) 17.939 17.128 ( 10.438 10.832 13.653) 20.315 17.979 ( 27.662 -14.078 12.357) 33.408 ======================= Grid point 426 (109/220) ======================= q-point: ( 0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.826 ( 0.000 16.733 46.682) 49.590 4.134 ( 0.000 38.985 44.318) 59.024 6.830 ( 0.000 11.926 85.190) 86.021 13.302 ( -0.000 -2.579 -10.315) 10.632 13.575 ( 0.000 18.803 -10.832) 21.700 14.782 ( -0.000 3.311 -42.587) 42.716 16.491 ( -0.000 -14.687 10.323) 17.952 16.718 ( 0.000 4.876 10.672) 11.733 21.275 ( -0.000 -15.811 2.008) 15.938 ======================= Grid point 427 (110/220) ======================= q-point: ( 0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.642 ( -14.230 19.770 42.270) 48.786 5.151 ( -8.882 41.293 41.610) 59.291 7.943 ( -4.497 15.312 75.781) 77.443 13.178 ( -5.598 -3.202 -11.646) 13.312 13.693 ( -0.985 22.596 -11.487) 25.367 14.316 ( -1.963 4.743 -48.411) 48.682 16.416 ( -2.213 -21.851 11.038) 24.580 16.877 ( 6.865 7.193 11.744) 15.388 21.039 ( 7.808 -20.928 1.976) 22.424 ======================= Grid point 428 (111/220) ======================= q-point: ( 0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.541 ( -20.577 21.095 37.291) 47.529 6.211 ( -13.770 36.914 40.649) 56.609 9.012 ( -7.884 18.713 63.111) 66.298 13.078 ( -7.846 -2.888 -13.237) 15.656 13.814 ( -2.606 9.544 -40.840) 42.021 13.859 ( -3.258 20.001 -23.071) 30.707 16.293 ( -4.278 -28.579 11.416) 31.071 16.996 ( 13.148 9.182 12.536) 20.355 20.671 ( 14.097 -24.600 2.014) 28.424 ======================= Grid point 429 (112/220) ======================= q-point: ( 0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.438 ( -22.115 21.359 32.819) 44.971 7.224 ( -14.596 28.373 40.738) 51.746 9.989 ( -10.706 21.330 47.245) 52.931 12.984 ( -8.012 -1.168 -15.131) 17.161 13.332 ( -6.760 7.759 -56.303) 57.235 14.029 ( -2.314 22.615 -8.254) 24.186 16.121 ( -6.081 -34.482 11.462) 36.843 17.077 ( 18.373 10.875 13.201) 25.102 20.206 ( 19.149 -27.177 2.628) 33.349 ======================= Grid point 430 (113/220) ======================= q-point: ( 0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.280 ( -20.078 20.459 28.987) 40.766 8.109 ( -11.414 17.253 40.446) 45.429 10.802 ( -12.907 20.319 26.680) 35.934 12.827 ( -10.234 4.323 -43.392) 44.791 12.957 ( -7.642 9.540 -28.354) 30.877 14.230 ( -2.472 20.479 -5.032) 21.232 15.907 ( -7.618 -38.857 11.242) 41.162 17.134 ( 21.759 12.562 13.974) 28.749 19.680 ( 23.099 -28.586 4.484) 37.025 ======================= Grid point 431 (114/220) ======================= q-point: ( 0.47 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.016 ( -14.137 17.807 25.392) 34.084 8.781 ( -4.010 4.951 37.136) 37.679 11.300 ( -15.276 12.607 -3.673) 20.144 12.513 ( -17.593 6.096 -43.072) 46.924 12.966 ( -4.752 20.327 -14.673) 25.516 14.423 ( -1.643 16.315 -3.714) 16.813 15.671 ( -8.636 -39.931 10.866) 42.274 17.200 ( 22.008 14.451 15.002) 30.302 19.141 ( 25.616 -28.155 8.509) 39.003 ======================= Grid point 432 (115/220) ======================= q-point: ( 0.53 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.565 ( -3.787 11.570 20.887) 24.176 9.127 ( 7.651 -5.485 25.506) 27.187 11.401 ( -20.534 7.739 -28.383) 35.877 12.399 ( -25.690 -0.395 -27.400) 37.562 13.182 ( -1.566 31.243 -8.574) 32.436 14.519 ( 0.665 8.768 -6.978) 11.226 15.454 ( -7.355 -34.058 9.807) 36.197 17.318 ( 18.087 15.111 15.921) 28.443 18.676 ( 25.497 -23.604 15.628) 38.098 ======================= Grid point 433 (116/220) ======================= q-point: (-0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.787 ( 8.657 -4.736 11.141) 14.883 9.076 ( 19.319 -4.643 7.506) 21.239 11.420 ( -22.379 6.091 -23.894) 33.299 12.444 ( -34.881 -4.503 -20.223) 40.570 13.419 ( 1.635 19.767 -6.592) 20.901 14.476 ( 1.821 9.314 -11.550) 14.948 15.273 ( -1.571 -23.236 6.157) 24.089 17.464 ( 13.826 7.264 15.941) 22.317 18.442 ( 19.564 -8.368 24.315) 32.311 ======================= Grid point 434 (117/220) ======================= q-point: (-0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.451 ( 18.812 -19.965 -10.917) 29.524 8.858 ( 26.344 -2.960 4.299) 26.856 11.452 ( -10.387 -0.177 -13.579) 17.097 12.638 ( -44.041 -5.737 -15.034) 46.889 13.370 ( 1.555 -5.876 -10.406) 12.051 14.531 ( 1.373 24.277 -8.936) 25.905 15.088 ( 4.158 -12.689 0.993) 13.390 17.490 ( 14.735 -7.008 18.120) 24.383 18.619 ( 7.821 12.838 26.497) 30.464 ======================= Grid point 435 (118/220) ======================= q-point: (-0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.769 ( 23.613 -21.743 -21.014) 38.366 8.446 ( 32.276 -13.575 -0.605) 35.020 11.236 ( 12.529 -14.672 -10.311) 21.875 12.921 ( -32.010 -5.203 -9.801) 33.879 13.194 ( -22.536 -7.847 -13.471) 27.402 14.672 ( -1.356 -3.341 2.971) 4.672 14.994 ( 8.549 24.178 -8.717) 27.086 17.425 ( 14.753 -11.343 19.522) 26.970 19.074 ( 0.289 21.700 23.071) 31.674 ======================= Grid point 436 (119/220) ======================= q-point: (-0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.956 ( 27.531 -23.294 -23.383) 42.980 7.808 ( 35.817 -23.383 -4.283) 42.988 10.587 ( 34.104 -28.091 -10.758) 45.474 12.953 ( -9.348 0.917 -9.978) 13.704 13.501 ( -52.084 -5.581 -7.997) 52.989 14.559 ( -2.435 -21.762 4.820) 22.422 15.215 ( 8.817 42.143 -8.439) 43.875 17.343 ( 13.884 -11.561 17.351) 25.049 19.597 ( -2.965 23.982 18.330) 30.331 ======================= Grid point 437 (120/220) ======================= q-point: (-0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.079 ( 31.730 -25.143 -20.751) 45.492 7.006 ( 37.622 -31.910 -5.598) 49.649 9.625 ( 49.115 -33.310 -9.530) 60.106 12.992 ( -9.902 4.381 -8.401) 13.705 13.964 ( -50.149 -5.224 -4.137) 50.590 14.389 ( -4.522 -21.718 2.772) 22.356 15.504 ( 9.049 38.781 -5.228) 40.164 17.232 ( 13.028 -10.979 12.708) 21.255 20.095 ( -3.962 23.783 12.962) 27.375 ======================= Grid point 438 (121/220) ======================= q-point: (-0.16 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.189 ( 36.151 -26.930 -13.320) 47.006 6.099 ( 38.550 -39.048 -4.307) 55.040 8.511 ( 60.735 -34.036 -5.906) 69.872 13.080 ( -9.681 5.163 -5.371) 12.216 14.212 ( -5.002 -20.331 2.179) 21.051 14.442 ( -46.781 -5.481 -2.730) 47.180 15.770 ( 9.269 33.367 -2.452) 34.717 17.079 ( 12.171 -10.019 6.689) 17.125 20.521 ( -3.698 22.265 6.900) 23.601 ======================= Grid point 439 (122/220) ======================= q-point: (-0.11 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.350 ( 40.035 -27.776 -0.000) 48.727 5.142 ( 39.362 -44.202 0.000) 59.188 7.333 ( 70.369 -32.881 -0.000) 77.672 13.214 ( -9.140 5.002 0.000) 10.419 14.049 ( -5.259 -19.538 0.000) 20.233 14.883 ( -41.902 -4.719 0.000) 42.167 15.999 ( 9.199 27.322 -0.000) 28.829 16.876 ( 11.094 -8.608 -0.000) 14.041 20.841 ( -2.725 19.743 -0.000) 19.930 ======================= Grid point 446 (123/220) ======================= q-point: ( 0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.877 ( 0.000 12.342 44.529) 46.208 5.150 ( 0.000 33.144 43.679) 54.831 8.708 ( 0.000 3.859 77.418) 77.514 13.030 ( -0.000 -1.666 -13.249) 13.353 13.284 ( 0.000 19.082 -14.176) 23.771 13.671 ( -0.000 3.295 -53.585) 53.686 16.747 ( -0.000 -14.986 11.742) 19.038 16.982 ( 0.000 5.281 12.087) 13.190 21.338 ( -0.000 -16.365 3.423) 16.719 ======================= Grid point 447 (124/220) ======================= q-point: ( 0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.597 ( -11.400 14.940 40.526) 44.671 6.106 ( -8.932 37.861 41.121) 56.605 9.596 ( -0.512 4.783 66.979) 67.151 12.877 ( -3.872 -1.567 -14.672) 15.255 13.088 ( -1.910 4.862 -57.571) 57.808 13.387 ( -3.255 23.999 -14.594) 28.277 16.682 ( -2.418 -22.369 11.816) 25.413 17.159 ( 6.989 7.790 12.566) 16.354 21.113 ( 7.803 -22.153 4.310) 23.879 ======================= Grid point 448 (125/220) ======================= q-point: ( 0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.389 ( -17.700 16.095 36.161) 43.358 7.138 ( -14.765 35.806 39.631) 55.414 10.354 ( 0.233 6.643 52.268) 52.689 12.499 ( -4.805 6.224 -60.380) 60.890 12.750 ( -4.218 0.341 -16.058) 16.606 13.571 ( -6.609 25.176 -12.675) 28.951 16.560 ( -4.664 -29.322 11.560) 31.862 17.291 ( 13.395 10.084 12.908) 21.160 20.762 ( 14.102 -26.229 5.608) 30.303 ======================= Grid point 449 (126/220) ======================= q-point: ( 0.42 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.189 ( -20.190 16.149 32.317) 41.386 8.147 ( -16.695 28.020 39.064) 50.891 10.903 ( 2.646 7.633 27.629) 28.786 11.984 ( -9.915 9.410 -55.060) 56.731 12.626 ( -2.945 4.322 -16.974) 17.762 13.817 ( -9.008 23.458 -9.471) 26.853 16.382 ( -6.640 -35.393 10.990) 37.650 17.384 ( 18.689 12.267 13.250) 25.987 20.329 ( 18.833 -28.684 7.602) 35.146 ======================= Grid point 450 (127/220) ======================= q-point: ( 0.47 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.951 ( -18.874 14.978 29.190) 37.850 9.020 ( -13.326 14.262 37.727) 42.477 10.950 ( 0.795 7.309 -29.224) 30.134 11.835 ( -14.698 9.755 -16.029) 23.835 12.556 ( -0.364 15.715 -16.270) 22.623 14.077 ( -9.292 19.463 -7.900) 22.968 16.155 ( -8.363 -39.786 10.168) 41.907 17.456 ( 22.012 14.608 13.691) 29.755 19.863 ( 21.775 -29.250 10.700) 38.002 ======================= Grid point 451 (128/220) ======================= q-point: ( 0.53 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.613 ( -12.270 11.739 26.324) 31.326 9.521 ( 1.370 -4.846 19.116) 19.768 10.703 ( -15.615 13.142 -34.417) 40.013 11.934 ( -16.386 -1.732 -10.707) 19.651 12.681 ( 2.157 35.155 -10.786) 36.835 14.255 ( -6.031 12.892 -10.733) 17.826 15.902 ( -9.549 -40.955 9.107) 43.028 17.542 ( 22.078 17.066 14.274) 31.344 19.426 ( 22.354 -27.095 15.018) 38.201 ======================= Grid point 452 (129/220) ======================= q-point: ( 0.58 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.041 ( 1.751 0.205 17.014) 17.105 9.313 ( 12.474 -5.186 -14.894) 20.108 10.900 ( -26.327 5.849 -1.072) 26.990 11.960 ( -21.751 -4.535 -13.523) 26.010 13.002 ( 3.219 40.522 -7.307) 41.301 14.237 ( 0.140 6.293 -16.948) 18.079 15.650 ( -8.836 -37.722 7.362) 39.436 17.676 ( 18.642 17.650 14.655) 29.560 19.101 ( 19.770 -20.433 19.474) 34.461 ======================= Grid point 453 (130/220) ======================= q-point: (-0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.643 ( 15.196 -13.771 -27.520) 34.321 9.227 ( 17.728 -1.939 11.842) 21.407 11.265 ( -20.539 -1.974 10.086) 22.967 12.066 ( -32.926 -4.232 -12.737) 35.557 13.255 ( 5.313 19.194 -7.743) 21.368 14.102 ( 4.324 20.047 -19.556) 28.337 15.402 ( -5.897 -32.877 4.992) 33.773 17.824 ( 15.442 11.007 14.326) 23.766 18.984 ( 13.294 -6.219 21.292) 25.861 ======================= Grid point 454 (131/220) ======================= q-point: (-0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.956 ( 18.929 -15.486 -27.460) 36.772 8.971 ( 27.707 -13.077 5.217) 31.078 11.461 ( 2.256 -9.125 11.739) 15.039 12.347 ( -48.533 -5.268 -10.345) 49.902 13.083 ( 4.474 -8.155 -14.424) 17.163 14.273 ( 4.914 45.062 -11.182) 46.688 15.145 ( -3.550 -28.861 3.049) 29.238 17.868 ( 15.060 -0.934 13.587) 20.305 19.144 ( 5.039 11.252 18.316) 22.079 ======================= Grid point 455 (132/220) ======================= q-point: (-0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.235 ( 23.350 -18.581 -21.289) 36.656 8.445 ( 32.857 -22.051 0.363) 39.572 11.194 ( 27.312 -23.099 3.751) 35.967 12.737 ( -26.869 -3.874 -6.118) 27.827 12.905 ( -31.845 -4.815 -10.468) 33.866 14.647 ( 4.823 40.722 -3.897) 41.192 14.902 ( -1.927 -20.181 0.154) 20.273 17.785 ( 14.651 -7.611 10.992) 19.835 19.494 ( -0.374 20.884 12.814) 24.505 ======================= Grid point 456 (133/220) ======================= q-point: (-0.21 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.511 ( 28.274 -22.150 -11.823) 37.813 7.744 ( 35.579 -29.374 -1.322) 46.157 10.467 ( 42.863 -31.246 -1.451) 53.063 12.782 ( -7.618 2.115 -4.207) 8.956 13.372 ( -54.861 -5.001 -2.919) 55.166 14.641 ( -4.298 -25.161 2.012) 25.605 15.073 ( 7.866 44.212 -3.414) 45.036 17.618 ( 13.852 -9.938 6.165) 18.128 19.890 ( -2.930 24.114 6.637) 25.182 ======================= Grid point 457 (134/220) ======================= q-point: (-0.16 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.815 ( 32.947 -25.308 -0.000) 41.545 6.942 ( 37.224 -35.199 -0.000) 51.231 9.525 ( 52.922 -33.524 -0.000) 62.647 12.890 ( -8.824 4.169 0.000) 9.759 13.914 ( -51.723 -5.038 0.000) 51.968 14.424 ( -4.632 -23.180 0.000) 23.638 15.441 ( 8.674 39.231 -0.000) 40.178 17.381 ( 13.048 -10.472 -0.000) 16.731 20.249 ( -3.802 24.151 -0.000) 24.449 ======================= Grid point 466 (135/220) ======================= q-point: ( 0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.865 ( 0.000 9.060 41.165) 42.150 6.130 ( 0.000 30.024 41.377) 51.123 10.360 ( 0.000 -2.997 65.406) 65.475 12.341 ( -0.000 3.128 -61.296) 61.376 12.698 ( -0.000 -0.308 -15.742) 15.745 12.936 ( 0.000 19.012 -15.700) 24.657 17.021 ( -0.000 -15.261 11.834) 19.312 17.264 ( 0.000 5.735 12.202) 13.483 21.430 ( -0.000 -15.718 4.549) 16.363 ======================= Grid point 467 (136/220) ======================= q-point: ( 0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.495 ( -10.439 10.715 37.340) 40.225 7.029 ( -8.233 36.377 38.911) 53.900 10.974 ( 3.883 -4.088 50.950) 51.261 11.681 ( -2.594 4.843 -62.775) 63.014 12.527 ( -1.413 0.804 -16.369) 16.450 13.055 ( -6.504 23.833 -12.999) 27.916 16.950 ( -2.579 -22.798 11.276) 25.564 17.445 ( 7.079 8.580 12.102) 16.437 21.231 ( 7.358 -21.416 5.787) 23.373 ======================= Grid point 468 (137/220) ======================= q-point: ( 0.42 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.192 ( -17.585 11.134 33.446) 39.393 8.019 ( -14.122 36.429 36.699) 53.604 10.966 ( 2.516 2.619 -51.829) 51.956 11.460 ( -0.458 2.253 22.597) 22.713 12.365 ( -0.107 3.517 -17.642) 17.989 13.318 ( -11.727 22.883 -7.707) 26.843 16.815 ( -4.929 -29.878 10.423) 32.026 17.579 ( 13.519 11.335 11.877) 21.268 20.916 ( 13.166 -25.343 7.527) 29.534 ======================= Grid point 469 (138/220) ======================= q-point: ( 0.47 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.911 ( -21.573 10.640 30.165) 38.582 8.998 ( -16.902 29.417 34.291) 48.239 10.348 ( -0.896 5.469 -58.664) 58.925 11.727 ( 1.491 3.583 16.600) 17.047 12.217 ( 2.256 10.476 -18.461) 21.346 13.633 ( -13.287 18.610 -5.751) 23.579 16.617 ( -6.970 -35.992 9.305) 37.824 17.672 ( 18.736 14.093 11.559) 26.139 20.535 ( 17.129 -27.351 9.780) 33.721 ======================= Grid point 470 (139/220) ======================= q-point: ( 0.53 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.611 ( -21.311 9.202 27.854) 36.259 9.564 ( -0.372 1.075 -24.988) 25.014 10.052 ( -19.912 20.932 -0.145) 28.890 11.831 ( 1.145 -1.781 1.012) 2.347 12.215 ( 4.011 28.085 -10.855) 30.375 13.878 ( -11.114 12.992 -9.400) 19.511 16.366 ( -8.747 -40.323 8.013) 42.032 17.747 ( 21.763 17.080 11.254) 29.866 20.137 ( 18.934 -27.126 12.354) 35.312 ======================= Grid point 471 (140/220) ======================= q-point: ( 0.58 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.043 ( 4.167 -1.647 -42.629) 42.864 9.225 ( -13.330 6.598 24.090) 28.312 10.654 ( -28.479 2.034 15.557) 32.515 11.788 ( 1.632 2.211 -0.889) 2.888 12.473 ( 3.855 39.941 -6.968) 40.727 13.938 ( -5.310 6.171 -16.678) 18.559 16.084 ( -9.938 -41.748 6.538) 43.410 17.837 ( 21.462 20.000 10.984) 31.325 19.777 ( 18.351 -24.215 14.424) 33.633 ======================= Grid point 472 (141/220) ======================= q-point: (-0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.479 ( 7.126 -3.704 -37.334) 38.188 9.580 ( 6.446 -1.184 20.550) 21.570 11.081 ( -42.592 -11.047 1.689) 44.033 11.872 ( 1.822 3.096 11.900) 12.431 12.851 ( 4.279 43.886 -5.573) 44.445 13.765 ( 1.912 3.332 -23.623) 23.934 15.790 ( -9.637 -40.025 4.718) 41.438 17.966 ( 18.374 20.585 10.146) 29.399 19.505 ( 15.357 -17.697 14.630) 27.624 ======================= Grid point 473 (142/220) ======================= q-point: (-0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.942 ( 11.412 -7.396 -26.443) 29.735 9.495 ( 23.327 -11.700 9.653) 27.825 11.519 ( -50.436 -9.610 2.317) 51.396 12.009 ( 2.420 -3.682 13.609) 14.305 13.038 ( 6.703 3.621 -12.326) 14.491 13.662 ( 4.480 40.880 -16.086) 44.159 15.494 ( -7.974 -36.650 2.850) 37.616 18.088 ( 15.751 14.390 8.118) 22.827 19.374 ( 9.980 -5.416 11.910) 16.456 ======================= Grid point 474 (143/220) ======================= q-point: (-0.26 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.438 ( 16.826 -12.155 -13.413) 24.714 9.065 ( 30.054 -19.402 2.329) 35.848 11.814 ( 16.603 -18.865 14.470) 28.999 12.164 ( -52.674 -5.285 -5.631) 53.237 12.751 ( 0.917 -6.002 -11.614) 13.105 14.086 ( 5.266 53.310 -4.339) 53.745 15.199 ( -6.275 -32.912 1.287) 33.530 18.084 ( 15.144 2.273 4.873) 16.071 19.434 ( 3.676 10.515 6.485) 12.889 ======================= Grid point 475 (144/220) ======================= q-point: (-0.21 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.964 ( 22.808 -17.409 -0.000) 28.693 8.451 ( 33.312 -25.081 -0.000) 41.698 11.264 ( 35.465 -28.154 -0.000) 45.281 12.656 ( -15.658 -1.651 0.000) 15.745 12.777 ( -47.208 -3.712 0.000) 47.354 14.592 ( 6.586 49.793 -0.000) 50.227 14.914 ( -5.108 -29.221 0.000) 29.664 17.913 ( 14.638 -6.302 -0.000) 15.937 19.644 ( -0.683 20.659 -0.000) 20.670 ======================= Grid point 486 (145/220) ======================= q-point: ( 0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.764 ( 0.000 6.148 36.895) 37.404 7.044 ( 0.000 28.742 37.888) 47.556 10.885 ( -0.000 3.122 -64.284) 64.360 11.642 ( 0.000 -11.189 41.391) 42.876 12.316 ( -0.000 1.293 -17.340) 17.388 12.625 ( 0.000 21.188 -6.797) 22.251 17.282 ( -0.000 -15.513 10.672) 18.830 17.534 ( 0.000 6.250 11.029) 12.676 21.544 ( -0.000 -14.517 5.261) 15.441 ======================= Grid point 487 (146/220) ======================= q-point: ( 0.42 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.305 ( -11.053 6.564 32.852) 35.277 7.885 ( -6.528 36.515 35.283) 51.194 10.202 ( -1.280 4.414 -63.072) 63.239 11.831 ( 3.335 -5.271 16.387) 17.534 12.134 ( 1.893 3.410 -17.516) 17.945 12.933 ( -8.360 17.614 7.899) 21.036 17.191 ( -2.694 -23.159 9.564) 25.200 17.705 ( 7.116 9.430 10.276) 15.658 21.372 ( 6.681 -19.787 6.345) 21.827 ======================= Grid point 488 (147/220) ======================= q-point: ( 0.47 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.913 ( -20.173 5.856 28.846) 35.684 8.813 ( -10.966 38.397 31.972) 51.154 9.573 ( -2.328 5.549 -59.225) 59.530 11.908 ( 1.327 3.815 3.677) 5.463 11.946 ( 5.480 5.049 -14.975) 16.727 13.307 ( -9.983 11.273 7.611) 16.872 17.031 ( -5.078 -30.295 8.213) 31.796 17.825 ( 13.505 12.551 9.309) 20.653 21.095 ( 11.790 -23.325 7.724) 27.253 ======================= Grid point 489 (148/220) ======================= q-point: ( 0.53 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.557 ( -26.972 4.432 25.110) 37.117 8.998 ( -1.693 5.196 -51.378) 51.667 9.747 ( -14.605 33.911 26.967) 45.722 11.751 ( 8.240 12.190 -19.318) 24.283 12.028 ( 0.806 7.122 6.312) 9.551 13.566 ( -8.981 6.733 -0.342) 11.230 16.802 ( -7.134 -36.362 6.693) 37.655 17.902 ( 18.490 15.735 8.237) 25.638 20.757 ( 15.026 -24.941 9.036) 30.487 ======================= Grid point 490 (149/220) ======================= q-point: ( 0.58 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.515 ( -1.147 4.191 -43.211) 43.429 9.213 ( -29.253 2.744 23.781) 37.800 10.492 ( -16.873 13.340 16.958) 27.390 11.656 ( 10.914 28.594 -12.582) 33.091 12.198 ( 1.005 10.733 6.969) 12.837 13.643 ( -5.821 2.450 -10.820) 12.528 16.518 ( -8.912 -40.588 5.099) 41.867 17.961 ( 21.071 19.137 7.211) 29.363 20.397 ( 16.269 -24.512 9.600) 30.946 ======================= Grid point 491 (150/220) ======================= q-point: (-0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.126 ( 1.229 2.243 -30.733) 30.839 9.805 ( -18.501 -0.110 24.401) 30.623 10.731 ( -22.556 -10.528 -9.620) 26.686 11.980 ( 6.633 39.108 12.818) 41.687 12.409 ( 2.619 19.173 4.266) 19.816 13.501 ( -0.624 -1.949 -20.619) 20.720 16.199 ( -10.067 -42.175 3.407) 43.493 18.034 ( 20.554 22.108 5.919) 30.762 20.049 ( 15.625 -21.908 8.548) 28.234 ======================= Grid point 492 (151/220) ======================= q-point: (-0.32 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.831 ( 4.978 -1.103 -15.716) 16.522 9.987 ( 18.460 -9.472 12.295) 24.117 10.919 ( -54.705 -7.301 -8.733) 55.877 12.404 ( 7.155 -0.460 26.657) 27.604 12.760 ( 4.076 44.555 -2.114) 44.791 13.181 ( 4.005 3.325 -25.484) 26.010 15.864 ( -9.979 -40.963 1.627) 42.193 18.127 ( 17.937 22.274 3.606) 28.825 19.740 ( 13.219 -16.296 5.324) 21.649 ======================= Grid point 493 (152/220) ======================= q-point: (-0.26 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.615 ( 10.274 -5.974 -0.000) 11.885 9.616 ( 27.076 -15.718 -0.000) 31.307 11.490 ( -60.220 -5.049 0.000) 60.431 12.375 ( 17.227 -13.738 -0.000) 22.034 12.747 ( 2.578 -6.664 0.000) 7.145 13.471 ( 3.905 57.151 -0.000) 57.285 15.527 ( -8.571 -37.616 0.000) 38.580 18.183 ( 15.750 15.574 -0.000) 22.150 19.513 ( 8.961 -5.178 -0.000) 10.349 ======================= Grid point 506 (153/220) ======================= q-point: ( 0.42 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.552 ( 0.000 3.215 31.354) 31.518 7.863 ( 0.000 28.749 33.060) 43.812 9.441 ( -0.000 3.131 -59.809) 59.891 11.869 ( -0.000 0.247 -12.869) 12.871 11.910 ( -0.000 3.405 -17.641) 17.967 13.015 ( 0.000 4.749 32.071) 32.421 17.503 ( -0.000 -15.726 8.440) 17.847 17.762 ( 0.000 6.677 8.669) 10.942 21.666 ( -0.000 -13.155 5.191) 14.142 ======================= Grid point 507 (154/220) ======================= q-point: ( 0.47 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.990 ( -12.849 2.136 26.188) 29.249 8.638 ( -3.638 37.914 29.344) 48.080 8.840 ( -1.635 4.845 -52.946) 53.192 11.704 ( 4.468 5.108 -17.684) 18.942 11.821 ( -4.662 6.817 -11.298) 13.995 13.373 ( -1.458 0.244 22.905) 22.953 17.382 ( -2.740 -23.435 6.909) 24.585 17.909 ( 7.121 10.029 7.268) 14.287 21.513 ( 5.976 -17.964 5.628) 19.751 ======================= Grid point 508 (155/220) ======================= q-point: ( 0.53 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.334 ( -4.579 4.416 -40.016) 40.519 8.510 ( -22.564 1.306 16.787) 28.154 9.492 ( -5.811 42.892 26.031) 50.509 11.495 ( 8.007 8.066 -19.058) 22.189 11.899 ( -7.782 10.720 -5.586) 14.377 13.571 ( -0.649 -3.341 12.140) 12.608 17.186 ( -5.123 -30.565 5.223) 31.428 17.999 ( 13.405 13.361 5.711) 19.769 21.256 ( 10.509 -21.242 5.911) 24.425 ======================= Grid point 509 (156/220) ======================= q-point: ( 0.58 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.995 ( -2.674 5.575 -31.921) 32.514 9.055 ( -35.594 -1.899 16.202) 39.154 10.315 ( -4.958 37.599 21.913) 43.801 11.287 ( 11.290 17.325 -20.247) 28.941 12.107 ( -9.021 12.251 1.211) 15.261 13.586 ( 1.467 -6.688 1.309) 6.971 16.920 ( -7.196 -36.545 3.485) 37.410 18.046 ( 18.120 16.817 4.162) 25.070 20.928 ( 13.434 -22.890 5.443) 27.094 ======================= Grid point 510 (157/220) ======================= q-point: ( 0.63 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.801 ( -1.643 4.890 -16.711) 17.489 9.647 ( -45.285 -4.057 11.703) 46.948 10.694 ( 8.082 -1.918 1.833) 8.507 11.432 ( 4.426 58.178 -5.144) 58.573 12.391 ( -7.921 10.595 6.897) 14.919 13.417 ( 4.664 -10.119 -6.986) 13.151 16.598 ( -8.964 -40.686 1.747) 41.699 18.073 ( 20.462 20.293 2.462) 28.924 20.553 ( 14.788 -22.901 3.597) 27.497 ======================= Grid point 511 (158/220) ======================= q-point: (-0.32 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.757 ( 0.750 2.817 -0.000) 2.915 10.263 ( -55.616 -5.429 0.000) 55.880 10.423 ( 19.722 -7.933 -0.000) 21.257 12.105 ( 2.207 62.570 -0.000) 62.609 12.624 ( -3.056 5.699 -0.000) 6.467 13.142 ( 6.994 -12.326 0.000) 14.172 16.238 ( -10.092 -42.305 0.000) 43.492 18.102 ( 20.136 22.863 -0.000) 30.466 20.150 ( 14.706 -21.079 0.000) 25.702 ======================= Grid point 526 (159/220) ======================= q-point: ( 0.47 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.168 ( 0.000 -0.176 3.531) 3.535 8.234 ( -0.000 3.512 -25.044) 25.289 8.544 ( 0.000 29.952 25.457) 39.309 11.501 ( -0.000 3.961 -16.318) 16.792 11.527 ( -0.000 5.977 -14.998) 16.145 13.664 ( 0.000 -3.149 22.267) 22.489 17.664 ( -0.000 -15.879 5.399) 16.772 17.926 ( 0.000 6.840 5.451) 8.746 21.774 ( -0.000 -11.947 3.934) 12.578 ======================= Grid point 527 (160/220) ======================= q-point: ( 0.53 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.820 ( -1.531 4.343 -31.994) 32.324 8.491 ( -14.830 -1.754 15.719) 21.682 9.232 ( -0.985 41.815 20.382) 46.529 11.318 ( 7.164 4.629 -14.487) 16.811 11.556 ( -10.147 11.213 -9.836) 18.040 13.803 ( 1.800 -6.568 13.201) 14.854 17.504 ( -2.727 -23.606 3.612) 24.036 18.035 ( 7.119 10.248 3.670) 13.007 21.619 ( 5.445 -16.534 3.376) 17.732 ======================= Grid point 528 (161/220) ======================= q-point: ( 0.58 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.617 ( -2.498 5.422 -16.876) 17.901 8.850 ( -29.326 -4.144 8.208) 30.734 9.974 ( -0.090 51.365 13.647) 53.147 11.114 ( 9.979 3.189 -11.575) 15.612 11.777 ( -14.141 15.242 -3.473) 21.080 13.776 ( 4.339 -9.869 4.810) 11.805 17.268 ( -5.116 -30.693 1.787) 31.168 18.086 ( 13.312 13.718 1.884) 19.207 21.353 ( 9.756 -19.947 2.231) 22.317 ======================= Grid point 529 (162/220) ======================= q-point: (-0.37 -0.58 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.615 ( -2.665 5.721 -0.000) 6.311 9.252 ( -41.476 -5.415 0.000) 41.828 10.708 ( 1.155 60.184 -0.000) 60.196 10.904 ( 12.962 -1.746 -0.000) 13.079 12.116 ( -14.786 15.913 -0.000) 21.722 13.604 ( 6.620 -12.330 0.000) 13.995 16.961 ( -7.210 -36.597 0.000) 37.301 18.093 ( 17.940 17.195 -0.000) 24.850 20.993 ( 12.858 -22.108 0.000) 25.575 ======================= Grid point 547 (163/220) ======================= q-point: ( 0.53 0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.484 ( -0.000 3.103 -16.951) 17.233 8.573 ( -0.000 -2.259 9.165) 9.440 8.980 ( -0.000 32.043 10.796) 33.813 11.202 ( 0.000 2.803 -7.896) 8.378 11.266 ( -0.000 8.301 -6.502) 10.544 14.009 ( -0.000 -5.410 7.560) 9.297 17.748 ( 0.000 -15.960 1.856) 16.068 18.010 ( -0.000 6.809 1.843) 7.054 21.838 ( 0.000 -11.222 1.483) 11.320 ======================= Grid point 548 (164/220) ======================= q-point: (-0.42 -0.53 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.438 ( -1.464 4.486 -0.000) 4.719 8.681 ( -16.019 -3.935 0.000) 16.495 9.490 ( 0.574 45.234 -0.000) 45.237 11.127 ( 7.545 2.290 -0.000) 7.885 11.433 ( -11.420 12.875 -0.000) 17.210 13.957 ( 2.649 -8.317 0.000) 8.728 17.546 ( -2.710 -23.663 0.000) 23.818 18.077 ( 7.119 10.272 -0.000) 12.498 21.659 ( 5.248 -15.990 0.000) 16.829 ======================= Grid point 813 (165/220) ======================= q-point: ( 0.32 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.271 ( 0.000 21.167 39.577) 44.882 6.054 ( 0.000 41.434 39.966) 57.568 8.932 ( 0.000 17.191 67.199) 69.363 12.974 ( -0.000 -3.114 -11.637) 12.046 13.778 ( -0.000 5.748 -53.497) 53.805 13.834 ( 0.000 26.602 -12.697) 29.477 16.239 ( -0.000 -28.951 11.192) 31.039 17.152 ( 0.000 9.079 12.668) 15.585 20.839 ( -0.000 -25.437 2.196) 25.531 ======================= Grid point 814 (166/220) ======================= q-point: ( 0.37 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.013 ( -11.508 20.542 35.122) 42.284 6.993 ( -5.033 36.583 39.172) 53.834 9.864 ( -1.756 19.447 55.588) 58.918 12.833 ( -3.944 -2.201 -11.994) 12.816 13.224 ( -2.452 6.729 -57.283) 57.729 14.007 ( -0.194 28.526 -12.637) 31.200 16.010 ( -2.717 -35.687 11.021) 37.448 17.376 ( 6.790 10.546 13.467) 18.403 20.515 ( 7.051 -28.315 2.770) 29.311 ======================= Grid point 815 (167/220) ======================= q-point: ( 0.42 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.797 ( -19.238 18.936 30.381) 40.641 7.886 ( -6.796 27.961 38.602) 48.147 10.668 ( -0.637 20.177 40.164) 44.952 12.643 ( -5.484 5.371 -50.437) 51.017 12.784 ( -6.653 3.523 -20.134) 21.495 14.202 ( -0.346 28.945 -11.562) 31.170 15.737 ( -5.785 -41.663 10.545) 43.364 17.549 ( 12.906 11.700 14.359) 22.575 20.103 ( 12.995 -29.568 4.101) 32.556 ======================= Grid point 816 (168/220) ======================= q-point: ( 0.47 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.575 ( -22.938 17.117 26.141) 38.762 8.651 ( -5.198 16.339 36.839) 40.634 11.181 ( 3.997 14.253 12.537) 19.399 12.192 ( -10.975 8.021 -50.605) 52.399 12.807 ( -8.580 11.639 -7.950) 16.501 14.406 ( -0.053 27.219 -10.520) 29.181 15.437 ( -9.507 -45.368 9.779) 47.373 17.683 ( 17.657 12.540 15.494) 26.629 19.648 ( 17.694 -28.680 6.680) 34.355 ======================= Grid point 817 (169/220) ======================= q-point: ( 0.53 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.301 ( -20.951 15.387 22.658) 34.483 9.188 ( 0.022 2.603 30.264) 30.375 11.148 ( 0.816 7.924 -28.418) 29.513 11.974 ( -12.101 3.834 -25.330) 28.332 13.067 ( -8.581 23.304 -1.621) 24.886 14.547 ( 1.718 17.035 -10.334) 19.999 15.174 ( -13.802 -38.238 7.549) 41.347 17.793 ( 20.084 12.090 16.843) 28.866 19.218 ( 20.698 -23.866 11.047) 33.467 ======================= Grid point 818 (170/220) ======================= q-point: ( 0.58 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.879 ( -6.862 11.149 18.389) 22.573 9.363 ( 6.090 -6.868 11.481) 14.699 10.914 ( -13.307 4.524 -30.717) 33.780 11.902 ( -12.687 0.170 -16.392) 20.729 13.385 ( -4.781 15.005 -0.935) 15.776 14.502 ( -0.836 -2.203 -6.588) 6.996 15.085 ( -11.055 -10.633 -1.429) 15.405 17.877 ( 19.667 6.184 18.188) 27.492 18.926 ( 20.876 -10.601 16.848) 28.846 ======================= Grid point 833 (171/220) ======================= q-point: ( 0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.154 ( 0.000 15.518 36.885) 40.016 6.973 ( 0.000 39.395 39.665) 55.904 10.370 ( 0.000 5.793 56.756) 57.051 12.443 ( -0.000 5.563 -60.661) 60.915 12.691 ( -0.000 -0.224 -14.238) 14.240 13.499 ( 0.000 28.545 -15.626) 32.542 16.501 ( -0.000 -29.722 11.398) 31.832 17.449 ( 0.000 10.007 13.018) 16.420 20.928 ( -0.000 -26.896 5.274) 27.409 ======================= Grid point 834 (172/220) ======================= q-point: ( 0.42 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.789 ( -11.056 14.311 32.095) 36.839 7.892 ( -5.305 35.422 38.711) 52.739 11.010 ( 4.074 8.290 42.020) 43.023 11.821 ( -3.959 7.155 -61.813) 62.351 12.558 ( -2.175 2.027 -12.924) 13.261 13.678 ( -3.000 29.775 -14.948) 33.451 16.262 ( -2.885 -36.694 10.696) 38.330 17.688 ( 6.928 12.051 13.453) 19.344 20.629 ( 6.743 -29.808 6.691) 31.285 ======================= Grid point 835 (173/220) ======================= q-point: ( 0.47 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.464 ( -20.043 12.144 27.329) 36.001 8.765 ( -7.170 26.075 37.402) 46.155 11.070 ( 6.276 7.146 -44.482) 45.487 11.625 ( -3.828 10.567 8.936) 14.358 12.507 ( -3.456 9.507 -11.056) 14.986 13.899 ( -5.663 27.973 -13.757) 31.683 15.973 ( -6.110 -42.870 9.740) 44.386 17.879 ( 13.215 14.087 13.926) 23.812 20.257 ( 11.989 -30.736 8.735) 34.128 ======================= Grid point 836 (174/220) ======================= q-point: ( 0.53 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.148 ( -25.832 9.800 23.348) 36.173 9.451 ( -3.389 9.813 29.742) 31.502 10.539 ( -1.857 10.996 -52.713) 53.880 11.814 ( 4.431 2.912 6.608) 8.473 12.660 ( -4.322 26.113 -5.346) 27.003 14.109 ( -5.987 23.765 -14.458) 28.454 15.650 ( -10.030 -47.046 8.559) 48.859 18.034 ( 18.177 16.081 14.431) 28.236 19.867 ( 15.331 -29.099 11.491) 34.840 ======================= Grid point 837 (175/220) ======================= q-point: ( 0.58 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.804 ( -25.444 7.707 20.770) 33.737 9.509 ( 7.717 -4.796 -20.399) 22.331 10.393 ( -13.097 10.023 -8.966) 18.772 11.799 ( 5.062 -0.871 2.231) 5.600 13.019 ( -2.596 33.835 -2.952) 34.062 14.215 ( -1.781 18.121 -17.743) 25.423 15.340 ( -14.874 -45.945 6.630) 48.746 18.167 ( 20.921 16.877 14.939) 30.752 19.525 ( 16.301 -23.394 14.474) 31.977 ======================= Grid point 838 (176/220) ======================= q-point: (-0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.959 ( 12.239 -5.478 -32.328) 34.999 9.374 ( -13.952 6.459 15.000) 21.480 10.575 ( -21.643 -6.339 -1.317) 22.591 11.793 ( 2.518 -0.253 6.547) 7.019 13.320 ( -0.127 16.399 -4.674) 17.052 14.203 ( 3.969 24.034 -17.788) 30.163 15.099 ( -17.525 -37.698 2.268) 41.634 18.272 ( 21.107 12.154 15.176) 28.697 19.320 ( 14.712 -10.213 16.174) 24.132 ======================= Grid point 839 (177/220) ======================= q-point: (-0.32 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.350 ( 15.181 -7.444 -31.343) 35.613 9.552 ( 18.156 -1.484 10.367) 20.960 10.813 ( -46.507 -12.090 -2.229) 48.105 11.864 ( 2.164 -1.692 9.949) 10.321 13.189 ( 3.690 -14.117 -12.488) 19.206 14.394 ( 3.681 39.597 -7.849) 40.535 14.908 ( -14.422 -26.386 -3.382) 30.259 18.281 ( 19.664 0.106 14.352) 24.345 19.349 ( 11.391 9.850 15.045) 21.287 ======================= Grid point 840 (178/220) ======================= q-point: (-0.26 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.731 ( 19.631 -10.704 -23.018) 32.090 9.211 ( 33.000 -14.219 1.667) 35.972 11.282 ( -48.571 -10.442 5.473) 49.981 11.861 ( 3.782 -8.735 3.410) 10.111 12.803 ( 0.934 -14.812 -13.413) 20.005 14.594 ( -13.559 -24.024 2.327) 27.684 14.897 ( 5.812 41.219 -9.428) 42.681 18.164 ( 17.688 -8.022 11.359) 22.500 19.594 ( 8.043 23.571 11.459) 27.415 ======================= Grid point 841 (179/220) ======================= q-point: (-0.21 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.127 ( 25.008 -14.564 -12.023) 31.338 8.578 ( 36.738 -24.339 -1.372) 44.090 11.349 ( 31.059 -19.678 6.858) 37.402 11.999 ( -59.369 -8.019 -5.357) 60.148 12.628 ( -7.251 -4.215 -5.199) 9.868 14.410 ( -14.844 -33.523 0.223) 36.663 15.281 ( 9.441 47.992 -3.587) 49.043 17.964 ( 15.903 -10.639 6.293) 20.142 19.929 ( 5.499 29.006 6.297) 30.187 ======================= Grid point 842 (180/220) ======================= q-point: (-0.16 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.549 ( 30.550 -18.193 -0.000) 35.557 7.809 ( 38.136 -31.951 -0.000) 49.752 10.677 ( 46.133 -20.823 -0.000) 50.615 12.580 ( -52.293 -5.581 0.000) 52.590 12.698 ( -18.600 -1.437 0.000) 18.656 14.200 ( -13.912 -31.617 0.000) 34.543 15.668 ( 10.360 42.285 -0.000) 43.536 17.700 ( 14.517 -11.071 -0.000) 18.257 20.255 ( 3.813 29.991 -0.000) 30.233 ======================= Grid point 853 (181/220) ======================= q-point: ( 0.42 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.957 ( 0.000 10.137 32.716) 34.251 7.867 ( 0.000 39.056 37.828) 54.372 10.988 ( -0.000 5.793 -64.293) 64.554 11.479 ( 0.000 -1.621 37.415) 37.450 12.363 ( -0.000 2.878 -14.548) 14.830 13.172 ( 0.000 26.099 -10.623) 28.178 16.753 ( -0.000 -30.292 10.308) 31.998 17.739 ( 0.000 11.331 11.930) 16.453 21.070 ( -0.000 -25.945 6.870) 26.840 ======================= Grid point 854 (182/220) ======================= q-point: ( 0.47 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.476 ( -11.942 7.923 27.417) 30.937 8.761 ( -4.460 35.931 36.639) 51.511 10.330 ( -0.568 6.723 -62.704) 63.066 11.819 ( 3.854 4.950 22.646) 23.499 12.254 ( 0.820 7.382 -13.464) 15.377 13.390 ( -6.386 22.571 -7.795) 24.718 16.492 ( -3.004 -37.378 9.119) 38.591 17.980 ( 7.026 14.095 11.594) 19.556 20.805 ( 6.067 -28.653 8.317) 30.446 ======================= Grid point 855 (183/220) ======================= q-point: ( 0.53 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.039 ( -23.153 4.907 22.301) 32.519 9.537 ( -0.401 17.309 9.498) 19.747 9.781 ( -6.279 16.342 -34.105) 38.336 11.989 ( 9.879 3.706 9.022) 13.882 12.270 ( 0.326 23.010 -8.393) 24.495 13.623 ( -9.804 17.097 -9.079) 21.699 16.176 ( -6.330 -43.617 7.754) 44.751 18.171 ( 13.372 17.018 11.094) 24.321 20.479 ( 10.369 -29.312 9.983) 32.655 ======================= Grid point 856 (184/220) ======================= q-point: ( 0.58 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.629 ( -32.249 1.949 17.636) 36.808 9.114 ( 2.111 4.639 -48.590) 48.856 10.284 ( -5.578 12.784 23.285) 27.143 11.968 ( 11.587 3.923 6.334) 13.776 12.545 ( 1.682 36.979 -4.772) 37.323 13.768 ( -8.683 12.352 -14.824) 21.159 15.822 ( -10.335 -48.005 6.266) 49.503 18.325 ( 18.286 19.991 10.516) 29.062 20.139 ( 12.579 -27.521 11.374) 32.327 ======================= Grid point 857 (185/220) ======================= q-point: ( 0.63 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.601 ( 3.430 3.023 -41.009) 41.263 9.237 ( -35.881 -0.353 16.238) 39.386 10.550 ( -0.096 -2.921 7.200) 7.771 12.020 ( 9.332 2.754 17.166) 19.732 12.936 ( 2.195 40.974 -3.841) 41.212 13.756 ( -2.595 12.256 -21.822) 25.163 15.469 ( -15.050 -48.906 4.430) 51.360 18.455 ( 21.033 21.635 9.766) 31.714 19.835 ( 12.628 -22.288 11.532) 28.092 ======================= Grid point 858 (186/220) ======================= q-point: (-0.32 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.156 ( 7.222 0.166 -28.854) 29.744 9.779 ( -19.718 -1.839 17.564) 26.470 10.476 ( -13.140 -11.543 -8.988) 19.664 12.169 ( 7.867 -2.554 23.317) 24.740 13.153 ( 2.663 3.698 -11.122) 12.019 13.784 ( 5.185 45.686 -15.889) 48.648 15.154 ( -18.672 -45.974 1.968) 49.660 18.546 ( 21.622 17.309 8.232) 28.894 19.625 ( 10.871 -10.482 9.546) 17.866 ======================= Grid point 859 (187/220) ======================= q-point: (-0.26 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.773 ( 12.256 -3.959 -14.537) 19.422 9.760 ( 28.933 -10.977 5.872) 31.498 10.720 ( -59.653 -9.329 -3.796) 60.498 12.262 ( 12.542 -8.664 20.593) 25.621 12.818 ( 4.663 -12.852 -18.582) 23.070 14.237 ( 6.795 57.025 -4.104) 57.575 14.881 ( -19.312 -41.540 -0.084) 45.810 18.508 ( 20.365 4.018 5.084) 21.371 19.589 ( 8.661 9.006 5.430) 13.624 ======================= Grid point 860 (188/220) ======================= q-point: (-0.21 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.441 ( 18.448 -9.126 -0.000) 20.581 9.235 ( 34.624 -18.659 -0.000) 39.332 11.328 ( -63.540 -8.032 0.000) 64.046 11.989 ( 27.311 -18.682 -0.000) 33.089 12.584 ( -4.048 -6.671 0.000) 7.803 14.636 ( -17.792 -37.932 0.000) 41.898 14.773 ( 8.257 53.885 -0.000) 54.514 18.297 ( 18.004 -6.525 -0.000) 19.150 19.728 ( 7.002 23.416 -0.000) 24.441 ======================= Grid point 873 (189/220) ======================= q-point: ( 0.47 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.647 ( 0.000 4.630 26.964) 27.359 8.701 ( 0.000 40.402 34.516) 53.139 9.545 ( -0.000 5.858 -59.712) 59.998 11.922 ( 0.000 5.553 -0.418) 5.569 12.030 ( -0.000 6.991 -14.184) 15.813 13.179 ( 0.000 9.686 12.830) 16.076 16.967 ( -0.000 -30.735 8.159) 31.799 17.986 ( 0.000 12.600 9.303) 15.663 21.233 ( -0.000 -23.968 7.000) 24.969 ======================= Grid point 874 (190/220) ======================= q-point: ( 0.53 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.033 ( -13.718 1.367 20.459) 24.670 8.971 ( -0.633 6.886 -52.918) 53.368 9.571 ( -2.909 38.225 33.066) 50.626 11.934 ( 6.469 15.208 -14.682) 22.106 12.025 ( -1.560 12.148 -3.144) 12.645 13.402 ( -4.272 2.959 7.857) 9.419 16.674 ( -3.071 -37.857 6.605) 38.551 18.209 ( 7.040 15.835 8.098) 19.128 20.994 ( 5.306 -26.475 7.677) 28.072 ======================= Grid point 875 (191/220) ======================= q-point: ( 0.58 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.413 ( -17.069 1.085 -12.347) 21.094 8.557 ( -11.116 3.937 -16.568) 20.337 10.345 ( -0.877 25.928 29.171) 39.038 11.899 ( 9.655 25.590 -12.298) 29.989 12.199 ( -1.381 19.057 -1.374) 19.156 13.506 ( -5.274 -1.367 -1.575) 5.671 16.323 ( -6.466 -44.070 4.966) 44.818 18.378 ( 13.270 19.270 6.794) 24.363 20.691 ( 8.898 -27.149 7.893) 29.641 ======================= Grid point 876 (192/220) ======================= q-point: ( 0.63 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.133 ( -0.578 6.186 -31.382) 31.991 8.975 ( -38.866 -4.764 10.285) 40.485 10.730 ( 9.697 4.537 13.493) 17.224 12.115 ( 4.803 33.338 5.702) 34.161 12.460 ( 1.310 29.928 -1.614) 30.001 13.447 ( -3.460 -3.800 -12.340) 13.368 15.933 ( -10.509 -48.513 3.297) 49.747 18.508 ( 17.982 22.621 5.376) 29.393 20.357 ( 10.690 -25.787 6.961) 28.770 ======================= Grid point 877 (193/220) ======================= q-point: (-0.32 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.911 ( 2.141 4.514 -16.324) 17.072 9.513 ( -49.344 -7.060 6.772) 50.304 10.613 ( 20.021 -3.908 0.047) 20.399 12.509 ( 1.853 6.533 21.679) 22.718 12.866 ( 4.357 45.698 -1.811) 45.941 13.239 ( 0.935 5.120 -21.244) 21.872 15.538 ( -15.099 -50.021 1.544) 52.273 18.607 ( 20.761 24.209 3.355) 32.067 20.023 ( 10.800 -21.471 4.332) 24.421 ======================= Grid point 878 (194/220) ======================= q-point: (-0.26 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.805 ( 6.288 1.204 -0.000) 6.403 10.096 ( -58.503 -8.347 0.000) 59.096 10.252 ( 27.835 -7.567 -0.000) 28.845 12.672 ( 8.483 -1.871 -0.000) 8.687 12.809 ( 2.703 -12.830 0.000) 13.112 13.592 ( 5.544 61.574 -0.000) 61.823 15.178 ( -18.860 -47.764 0.000) 51.353 18.641 ( 21.678 19.131 -0.000) 28.913 19.737 ( 9.651 -10.594 0.000) 14.331 ======================= Grid point 893 (195/220) ======================= q-point: ( 0.53 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.159 ( -0.000 -0.814 10.498) 10.530 8.344 ( -0.000 5.967 -36.102) 36.592 9.439 ( -0.000 44.034 29.060) 52.759 11.668 ( 0.000 11.816 -16.734) 20.485 11.730 ( -0.000 11.590 -11.299) 16.187 13.564 ( -0.000 -5.368 16.126) 16.996 17.122 ( 0.000 -31.044 5.221) 31.480 18.159 ( -0.000 13.389 5.672) 14.541 21.379 ( 0.000 -21.934 5.365) 22.581 ======================= Grid point 894 (196/220) ======================= q-point: ( 0.58 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.944 ( -1.587 6.197 -31.035) 31.687 8.432 ( -14.824 -3.332 10.701) 18.584 10.284 ( 0.067 43.409 28.298) 51.818 11.550 ( 10.844 18.965 -18.836) 28.845 11.871 ( -10.448 16.216 -6.771) 20.444 13.612 ( 0.629 -9.864 7.853) 12.624 16.791 ( -3.092 -38.144 3.460) 38.425 18.348 ( 6.983 16.851 3.994) 18.673 21.140 ( 4.740 -24.540 4.665) 25.425 ======================= Grid point 895 (197/220) ======================= q-point: ( 0.63 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.762 ( -1.614 6.988 -16.686) 18.162 8.727 ( -30.021 -6.351 5.342) 31.147 10.935 ( 9.770 15.383 20.418) 27.367 11.565 ( 6.897 50.002 -14.890) 52.626 12.152 ( -11.934 17.485 -1.639) 21.232 13.504 ( 2.695 -13.469 0.445) 13.743 16.400 ( -6.528 -44.281 1.707) 44.793 18.482 ( 13.081 20.424 2.238) 24.357 20.820 ( 8.085 -25.679 3.002) 27.089 ======================= Grid point 896 (198/220) ======================= q-point: (-0.32 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.758 ( -0.549 6.517 -0.000) 6.540 9.097 ( -42.775 -7.787 0.000) 43.478 10.884 ( 19.783 -0.362 -0.000) 19.786 12.179 ( 3.128 65.683 -0.000) 65.757 12.468 ( -9.950 14.400 -0.000) 17.504 13.279 ( 4.724 -15.501 0.000) 16.205 15.971 ( -10.565 -48.673 0.000) 49.807 18.570 ( 17.778 23.522 -0.000) 29.485 20.439 ( 10.055 -25.081 0.000) 27.022 ======================= Grid point 913 (199/220) ======================= q-point: ( 0.58 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.587 ( -0.000 5.707 -16.799) 17.742 8.495 ( -0.000 -4.445 6.972) 8.268 9.980 ( -0.000 52.076 15.321) 54.283 11.301 ( 0.000 6.361 -11.753) 13.364 11.540 ( -0.000 15.196 -4.558) 15.865 13.826 ( -0.000 -10.438 5.972) 12.025 17.203 ( 0.000 -31.204 1.795) 31.256 18.246 ( -0.000 13.687 1.861) 13.813 21.466 ( 0.000 -20.657 2.031) 20.756 ======================= Grid point 914 (200/220) ======================= q-point: (-0.37 -0.53 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.569 ( -1.191 6.681 -0.000) 6.786 8.564 ( -16.031 -6.119 0.000) 17.159 10.741 ( 0.932 61.462 -0.000) 61.469 11.199 ( 10.824 3.572 -0.000) 11.399 11.788 ( -11.682 17.606 -0.000) 21.129 13.707 ( 2.278 -13.310 0.000) 13.504 16.831 ( -3.092 -38.239 0.000) 38.363 18.394 ( 6.945 17.169 -0.000) 18.521 21.195 ( 4.536 -23.779 0.000) 24.208 ======================= Grid point 1219 (201/220) ======================= q-point: ( 0.47 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.206 ( 0.000 10.974 26.300) 28.497 8.687 ( 0.000 30.125 37.978) 48.475 11.145 ( -0.000 7.600 -64.170) 64.618 11.605 ( 0.000 12.491 33.681) 35.923 12.451 ( -0.000 4.802 -9.983) 11.078 13.832 ( 0.000 31.654 -16.928) 35.896 15.900 ( -0.000 -43.497 9.618) 44.548 18.034 ( 0.000 13.554 14.075) 19.540 20.397 ( -0.000 -31.279 7.993) 32.284 ======================= Grid point 1220 (202/220) ======================= q-point: ( 0.53 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.649 ( -13.114 6.719 20.159) 24.971 9.418 ( -0.176 20.579 35.671) 41.182 10.509 ( -0.911 8.713 -61.837) 62.455 12.028 ( 10.528 11.187 20.197) 25.375 12.494 ( -8.445 13.451 -3.662) 16.300 14.008 ( -2.383 32.043 -18.992) 37.324 15.488 ( -3.653 -49.433 8.357) 50.268 18.324 ( 6.524 14.559 14.758) 21.732 20.109 ( 5.434 -30.086 9.537) 32.026 ======================= Grid point 1221 (203/220) ======================= q-point: ( 0.58 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.128 ( -26.072 2.617 14.616) 30.004 9.717 ( 9.800 3.859 -23.228) 25.505 10.183 ( -8.030 14.769 -3.783) 17.231 12.083 ( 17.402 4.264 8.769) 19.948 12.859 ( -11.452 22.944 3.293) 25.854 14.173 ( -1.530 32.095 -21.094) 38.437 15.055 ( -8.917 -52.368 6.668) 53.539 18.556 ( 11.976 13.819 15.506) 23.975 19.822 ( 9.072 -24.672 10.985) 28.490 ======================= Grid point 1222 (204/220) ======================= q-point: ( 0.63 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.645 ( -37.085 -0.653 9.967) 38.407 9.201 ( 8.403 2.748 -42.947) 43.847 10.458 ( 2.401 4.776 12.951) 14.011 12.023 ( 16.161 1.354 10.871) 19.524 13.228 ( -8.312 13.252 -0.607) 15.655 14.280 ( 2.759 23.675 -15.537) 28.452 14.700 ( -15.524 -35.323 -0.567) 38.589 18.707 ( 15.470 6.936 16.205) 23.452 19.621 ( 10.836 -10.872 11.492) 19.175 ======================= Grid point 1239 (205/220) ======================= q-point: ( 0.53 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.747 ( -0.000 3.692 20.460) 20.790 9.544 ( -0.000 29.734 36.234) 46.872 9.704 ( -0.000 7.822 -59.525) 60.037 12.166 ( -0.000 15.316 13.112) 20.162 12.231 ( 0.000 10.454 -8.960) 13.768 13.496 ( -0.000 19.446 -10.051) 21.890 16.101 ( 0.000 -44.246 7.673) 44.907 18.328 ( -0.000 16.607 11.123) 19.988 20.600 ( 0.000 -30.076 9.137) 31.434 ======================= Grid point 1240 (206/220) ======================= q-point: ( 0.58 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.043 ( -14.674 -0.706 13.686) 20.078 9.145 ( 0.649 8.125 -52.343) 52.974 10.236 ( -0.384 18.706 32.764) 37.730 12.235 ( 9.328 11.401 -0.587) 14.742 12.532 ( -2.538 26.418 4.326) 26.890 13.595 ( -4.862 17.910 -15.320) 24.065 15.657 ( -3.713 -50.224 6.128) 50.733 18.618 ( 6.632 18.897 10.470) 22.599 20.338 ( 4.452 -29.243 9.682) 31.124 ======================= Grid point 1241 (207/220) ======================= q-point: ( 0.63 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.377 ( -27.492 -3.522 3.667) 27.958 8.689 ( -0.045 6.757 -37.855) 38.453 10.681 ( 6.417 6.651 23.208) 24.981 12.270 ( 11.515 8.526 8.449) 16.633 12.925 ( -3.367 27.016 2.023) 27.300 13.673 ( -3.680 25.823 -21.599) 33.866 15.185 ( -8.746 -54.101 4.453) 54.984 18.849 ( 12.234 19.772 9.692) 25.190 20.064 ( 6.974 -25.044 9.285) 27.605 ======================= Grid point 1242 (208/220) ======================= q-point: (-0.32 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.270 ( 2.168 5.540 -30.201) 30.781 8.844 ( -40.031 -6.416 4.988) 40.848 10.757 ( 17.981 -0.992 9.584) 20.400 12.363 ( 9.237 0.852 18.267) 20.487 13.138 ( -4.291 2.734 -8.172) 9.626 13.885 ( 3.411 51.515 -14.980) 53.757 14.740 ( -15.642 -52.928 2.041) 55.229 18.995 ( 16.151 14.020 8.506) 23.017 19.844 ( 7.796 -12.977 7.220) 16.772 ======================= Grid point 1243 (209/220) ======================= q-point: (-0.26 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.999 ( 7.311 2.982 -15.626) 17.507 9.335 ( -51.289 -8.202 3.043) 52.030 10.502 ( 27.515 -6.637 0.914) 28.319 12.466 ( 6.251 -7.539 20.550) 22.764 12.934 ( 4.296 -9.164 -16.694) 19.523 14.335 ( -8.539 2.656 2.294) 9.232 14.436 ( -7.927 9.197 -7.086) 14.058 18.952 ( 16.954 -2.881 5.475) 18.048 19.796 ( 8.761 10.223 3.985) 14.040 ======================= Grid point 1244 (210/220) ======================= q-point: (-0.21 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.805 ( 13.124 -1.284 -0.000) 13.187 9.897 ( -59.211 -8.740 0.000) 59.852 10.027 ( 33.799 -13.564 -0.000) 36.419 12.503 ( -2.975 -12.951 0.000) 13.288 12.516 ( 18.513 -12.101 -0.000) 22.117 14.155 ( -22.935 -38.365 0.000) 44.698 14.951 ( 6.912 55.280 -0.000) 55.711 18.696 ( 15.780 -12.597 -0.000) 20.192 19.928 ( 9.732 24.994 -0.000) 26.822 ======================= Grid point 1259 (211/220) ======================= q-point: ( 0.58 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.120 ( -0.000 -2.695 9.529) 9.903 8.504 ( -0.000 7.860 -40.492) 41.247 10.344 ( -0.000 29.799 33.175) 44.593 12.051 ( 0.000 15.971 -6.469) 17.231 12.149 ( -0.000 31.842 -13.026) 34.404 13.439 ( -0.000 -4.372 3.652) 5.696 16.247 ( 0.000 -44.725 4.924) 44.995 18.534 ( 0.000 18.885 6.705) 20.040 20.794 ( 0.000 -28.072 7.289) 29.003 ======================= Grid point 1260 (212/220) ======================= q-point: ( 0.63 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.083 ( -4.020 4.706 -24.639) 25.405 8.354 ( -11.990 -2.432 0.183) 12.235 10.925 ( 5.233 12.876 25.662) 29.185 12.193 ( 1.828 22.152 -1.397) 22.271 12.468 ( -0.248 45.820 -10.169) 46.936 13.378 ( -1.874 -8.363 -3.544) 9.274 15.765 ( -3.755 -50.657 3.227) 50.898 18.798 ( 6.565 21.689 5.158) 23.240 20.525 ( 3.780 -27.869 6.086) 28.775 ======================= Grid point 1261 (213/220) ======================= q-point: ( 0.68 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.929 ( -0.754 7.293 -16.173) 17.757 8.565 ( -29.460 -7.511 2.615) 30.515 11.068 ( 17.034 1.997 9.079) 19.405 12.485 ( -3.506 16.085 8.777) 18.657 12.944 ( 2.347 39.766 -0.403) 39.837 13.239 ( -0.410 8.361 -13.336) 15.745 15.255 ( -8.708 -54.690 1.548) 55.400 18.997 ( 12.140 22.922 3.199) 26.135 20.218 ( 5.931 -24.864 3.622) 25.817 ======================= Grid point 1262 (214/220) ======================= q-point: (-0.26 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.906 ( 2.400 6.184 -0.000) 6.633 8.904 ( -42.816 -8.825 0.000) 43.716 10.867 ( 24.687 -1.771 -0.000) 24.751 12.762 ( -0.549 10.578 -0.000) 10.593 12.865 ( 2.043 -17.256 0.000) 17.377 13.703 ( 3.891 62.895 -0.000) 63.016 14.765 ( -15.368 -54.777 0.000) 56.892 19.093 ( 16.290 16.698 -0.000) 23.328 19.930 ( 6.794 -13.858 0.000) 15.433 ======================= Grid point 1279 (215/220) ======================= q-point: ( 0.63 0.47 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.738 ( -0.000 7.213 -16.317) 17.841 8.372 ( -0.000 -6.033 4.202) 7.352 11.059 ( 0.000 26.020 28.528) 38.612 11.702 ( 0.000 42.100 -23.408) 48.170 11.946 ( -0.000 19.625 -2.403) 19.772 13.536 ( -0.000 -14.601 2.874) 14.882 16.324 ( 0.000 -44.963 1.695) 44.995 18.636 ( 0.000 20.002 2.176) 20.120 20.914 ( 0.000 -26.650 2.792) 26.796 ======================= Grid point 1280 (216/220) ======================= q-point: (-0.32 -0.53 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.737 ( -1.005 7.653 -0.000) 7.719 8.407 ( -15.559 -7.357 0.000) 17.211 11.276 ( 11.777 2.779 -0.000) 12.100 12.225 ( -8.619 20.027 -0.000) 21.803 12.230 ( 1.189 66.300 -0.000) 66.311 13.353 ( 1.660 -17.055 0.000) 17.136 15.803 ( -3.769 -50.797 0.000) 50.937 18.857 ( 6.500 22.604 -0.000) 23.520 20.598 ( 3.556 -27.238 0.000) 27.469 ======================= Grid point 1626 (217/220) ======================= q-point: ( 0.63 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.034 ( -0.000 -4.775 6.025) 7.687 8.698 ( -0.000 8.848 -42.207) 43.124 10.760 ( 0.000 8.961 29.071) 30.421 12.448 ( -0.000 18.196 -1.788) 18.284 12.845 ( -0.000 11.639 10.117) 15.422 13.626 ( -0.000 33.902 -21.957) 40.391 15.083 ( 0.000 -55.988 4.500) 56.169 18.993 ( 0.000 19.009 9.710) 21.345 20.145 ( 0.000 -25.963 8.462) 27.308 ======================= Grid point 1627 (218/220) ======================= q-point: ( 0.68 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.078 ( -13.804 -4.855 -3.636) 15.078 8.399 ( -1.297 6.124 -24.191) 24.987 11.069 ( 7.588 2.113 19.748) 21.261 12.592 ( 9.596 11.671 5.347) 16.028 12.969 ( -8.760 -4.750 -1.888) 10.142 13.938 ( 1.209 56.396 -14.615) 58.272 14.488 ( -5.692 -59.443 2.742) 59.778 19.252 ( 5.798 11.041 8.813) 15.270 19.969 ( 2.825 -13.497 5.741) 14.937 ======================= Grid point 1646 (219/220) ======================= q-point: ( 0.68 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.896 ( -0.000 5.362 -13.527) 14.551 8.238 ( -0.000 -4.606 -0.541) 4.638 11.289 ( 0.000 3.254 14.190) 14.559 12.421 ( -0.000 21.206 -0.591) 21.214 12.972 ( 0.000 35.856 0.633) 35.861 13.234 ( -0.000 10.231 -9.093) 13.688 15.154 ( 0.000 -56.312 1.556) 56.333 19.140 ( 0.000 22.387 3.145) 22.607 20.287 ( 0.000 -26.067 3.368) 26.283 ======================= Grid point 1647 (220/220) ======================= q-point: (-0.26 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.46e-03 1.46e-03 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.898 ( -3.089 5.270 -0.000) 6.108 8.247 ( -12.447 -5.466 0.000) 13.594 11.316 ( 11.993 0.516 -0.000) 12.004 12.689 ( -3.752 19.827 -0.000) 20.179 12.898 ( 0.758 -19.543 0.000) 19.557 13.764 ( 1.372 63.386 -0.000) 63.401 14.520 ( -5.464 -59.997 0.000) 60.246 19.353 ( 5.883 14.425 -0.000) 15.578 20.038 ( 2.426 -15.088 0.000) 15.282 =================== 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 3/61731 10.0 872.232 872.232 872.232 -0.000 -0.000 0.000 3/61731 20.0 3863.847 3863.847 3863.847 -0.000 -0.000 0.000 3/61731 30.0 3173.127 3173.127 3173.127 -0.000 -0.000 0.000 3/61731 40.0 1977.126 1977.126 1977.126 -0.000 -0.000 0.000 3/61731 50.0 1099.447 1099.447 1099.447 -0.000 -0.000 0.000 3/61731 60.0 607.420 607.420 607.420 -0.000 -0.000 0.000 3/61731 70.0 360.039 360.039 360.039 -0.000 -0.000 0.000 3/61731 80.0 233.911 233.911 233.911 -0.000 -0.000 0.000 3/61731 90.0 165.290 165.290 165.290 -0.000 -0.000 0.000 3/61731 100.0 124.927 124.927 124.927 -0.000 -0.000 0.000 3/61731 110.0 99.377 99.377 99.377 -0.000 -0.000 0.000 3/61731 120.0 82.158 82.158 82.158 -0.000 -0.000 0.000 3/61731 130.0 69.942 69.942 69.942 -0.000 -0.000 0.000 3/61731 140.0 60.908 60.908 60.908 -0.000 -0.000 0.000 3/61731 150.0 53.995 53.995 53.995 -0.000 -0.000 0.000 3/61731 160.0 48.556 48.556 48.556 -0.000 -0.000 0.000 3/61731 170.0 44.176 44.176 44.176 -0.000 -0.000 0.000 3/61731 180.0 40.577 40.577 40.577 -0.000 -0.000 0.000 3/61731 190.0 37.570 37.570 37.570 -0.000 -0.000 0.000 3/61731 200.0 35.019 35.019 35.019 -0.000 -0.000 0.000 3/61731 210.0 32.828 32.828 32.828 -0.000 -0.000 0.000 3/61731 220.0 30.925 30.925 30.925 -0.000 -0.000 0.000 3/61731 230.0 29.254 29.254 29.254 -0.000 -0.000 0.000 3/61731 240.0 27.775 27.775 27.775 -0.000 -0.000 0.000 3/61731 250.0 26.455 26.455 26.455 -0.000 -0.000 0.000 3/61731 260.0 25.269 25.269 25.269 -0.000 -0.000 0.000 3/61731 270.0 24.196 24.196 24.196 -0.000 -0.000 0.000 3/61731 280.0 23.220 23.220 23.220 -0.000 -0.000 0.000 3/61731 290.0 22.328 22.328 22.328 -0.000 -0.000 0.000 3/61731 300.0 21.509 21.509 21.509 -0.000 -0.000 0.000 3/61731 310.0 20.754 20.754 20.754 -0.000 -0.000 0.000 3/61731 320.0 20.055 20.055 20.055 -0.000 -0.000 0.000 3/61731 330.0 19.405 19.405 19.405 -0.000 -0.000 0.000 3/61731 340.0 18.800 18.800 18.800 -0.000 -0.000 0.000 3/61731 350.0 18.234 18.234 18.234 -0.000 -0.000 0.000 3/61731 360.0 17.704 17.704 17.704 -0.000 -0.000 0.000 3/61731 370.0 17.206 17.206 17.206 -0.000 -0.000 0.000 3/61731 380.0 16.737 16.737 16.737 -0.000 -0.000 0.000 3/61731 390.0 16.294 16.294 16.294 -0.000 -0.000 0.000 3/61731 400.0 15.876 15.876 15.876 -0.000 -0.000 0.000 3/61731 410.0 15.480 15.480 15.480 -0.000 -0.000 0.000 3/61731 420.0 15.104 15.104 15.104 -0.000 -0.000 0.000 3/61731 430.0 14.747 14.747 14.747 -0.000 -0.000 0.000 3/61731 440.0 14.407 14.407 14.407 -0.000 -0.000 0.000 3/61731 450.0 14.083 14.083 14.083 -0.000 -0.000 0.000 3/61731 460.0 13.774 13.774 13.774 -0.000 -0.000 0.000 3/61731 470.0 13.479 13.479 13.479 -0.000 -0.000 0.000 3/61731 480.0 13.197 13.197 13.197 -0.000 -0.000 0.000 3/61731 490.0 12.927 12.927 12.927 -0.000 -0.000 0.000 3/61731 500.0 12.668 12.668 12.668 -0.000 -0.000 0.000 3/61731 510.0 12.419 12.419 12.419 -0.000 -0.000 0.000 3/61731 520.0 12.180 12.180 12.180 -0.000 -0.000 0.000 3/61731 530.0 11.951 11.951 11.951 -0.000 -0.000 0.000 3/61731 540.0 11.730 11.730 11.730 -0.000 -0.000 0.000 3/61731 550.0 11.518 11.518 11.518 -0.000 -0.000 0.000 3/61731 560.0 11.313 11.313 11.313 -0.000 -0.000 0.000 3/61731 570.0 11.116 11.116 11.116 -0.000 -0.000 0.000 3/61731 580.0 10.925 10.925 10.925 -0.000 -0.000 0.000 3/61731 590.0 10.741 10.741 10.741 -0.000 -0.000 0.000 3/61731 600.0 10.564 10.564 10.564 -0.000 -0.000 0.000 3/61731 610.0 10.392 10.392 10.392 -0.000 -0.000 0.000 3/61731 620.0 10.226 10.226 10.226 -0.000 -0.000 0.000 3/61731 630.0 10.065 10.065 10.065 -0.000 -0.000 0.000 3/61731 640.0 9.909 9.909 9.909 -0.000 -0.000 0.000 3/61731 650.0 9.758 9.758 9.758 -0.000 -0.000 0.000 3/61731 660.0 9.612 9.612 9.612 -0.000 -0.000 0.000 3/61731 670.0 9.470 9.470 9.470 -0.000 -0.000 0.000 3/61731 680.0 9.332 9.332 9.332 -0.000 -0.000 0.000 3/61731 690.0 9.198 9.198 9.198 -0.000 -0.000 0.000 3/61731 700.0 9.068 9.068 9.068 -0.000 -0.000 0.000 3/61731 710.0 8.942 8.942 8.942 -0.000 -0.000 0.000 3/61731 720.0 8.819 8.819 8.819 -0.000 -0.000 0.000 3/61731 730.0 8.700 8.700 8.700 -0.000 -0.000 0.000 3/61731 740.0 8.583 8.583 8.583 -0.000 -0.000 0.000 3/61731 750.0 8.470 8.470 8.470 -0.000 -0.000 0.000 3/61731 760.0 8.360 8.360 8.360 -0.000 -0.000 0.000 3/61731 770.0 8.253 8.253 8.253 -0.000 -0.000 0.000 3/61731 780.0 8.148 8.148 8.148 -0.000 -0.000 0.000 3/61731 790.0 8.047 8.047 8.047 -0.000 -0.000 0.000 3/61731 800.0 7.947 7.947 7.947 -0.000 -0.000 0.000 3/61731 810.0 7.850 7.850 7.850 -0.000 -0.000 0.000 3/61731 820.0 7.756 7.756 7.756 -0.000 -0.000 0.000 3/61731 830.0 7.664 7.664 7.664 -0.000 -0.000 0.000 3/61731 840.0 7.573 7.573 7.573 -0.000 -0.000 0.000 3/61731 850.0 7.485 7.485 7.485 -0.000 -0.000 0.000 3/61731 860.0 7.400 7.400 7.400 -0.000 -0.000 0.000 3/61731 870.0 7.316 7.316 7.316 -0.000 -0.000 0.000 3/61731 880.0 7.233 7.233 7.233 -0.000 -0.000 0.000 3/61731 890.0 7.153 7.153 7.153 -0.000 -0.000 0.000 3/61731 900.0 7.075 7.075 7.075 -0.000 -0.000 0.000 3/61731 910.0 6.998 6.998 6.998 -0.000 -0.000 0.000 3/61731 920.0 6.923 6.923 6.923 -0.000 -0.000 0.000 3/61731 930.0 6.849 6.849 6.849 -0.000 -0.000 0.000 3/61731 940.0 6.777 6.777 6.777 -0.000 -0.000 0.000 3/61731 950.0 6.707 6.707 6.707 -0.000 -0.000 0.000 3/61731 960.0 6.638 6.638 6.638 -0.000 -0.000 0.000 3/61731 970.0 6.570 6.570 6.570 -0.000 -0.000 0.000 3/61731 980.0 6.504 6.504 6.504 -0.000 -0.000 0.000 3/61731 990.0 6.439 6.439 6.439 -0.000 -0.000 0.000 3/61731 1000.0 6.376 6.376 6.376 -0.000 -0.000 0.000 3/61731 Thermal conductivity related properties were written into "kappa-m191919.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:02:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|