----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:26:19]------------------------- 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: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.427796535000000 2.427796535000000 b 2.427796535000000 0.000000000000000 2.427796535000000 c 2.427796535000000 2.427796535000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *2 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 *3 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.855593069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.855593069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.855593069999999 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 *5 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 2 6 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 2 7 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 2 8 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 2 *9 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 3 10 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 3 11 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 3 12 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.711186139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.711186139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.711186139999999 Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 *33 N 0.25000000000000 0.00000000000000 0.00000000000000 14.007 > 2 34 N 0.75000000000000 0.00000000000000 0.00000000000000 14.007 > 2 35 N 0.25000000000000 0.50000000000000 0.00000000000000 14.007 > 2 36 N 0.75000000000000 0.50000000000000 0.00000000000000 14.007 > 2 37 N 0.25000000000000 0.00000000000000 0.50000000000000 14.007 > 2 38 N 0.75000000000000 0.00000000000000 0.50000000000000 14.007 > 2 39 N 0.25000000000000 0.50000000000000 0.50000000000000 14.007 > 2 40 N 0.75000000000000 0.50000000000000 0.50000000000000 14.007 > 2 41 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 2 42 N 0.75000000000000 0.25000000000000 0.25000000000000 14.007 > 2 43 N 0.25000000000000 0.75000000000000 0.25000000000000 14.007 > 2 44 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 2 45 N 0.25000000000000 0.25000000000000 0.75000000000000 14.007 > 2 46 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 2 47 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 2 48 N 0.75000000000000 0.75000000000000 0.75000000000000 14.007 > 2 49 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 2 50 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 2 51 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 2 52 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 2 53 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 2 54 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 2 55 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 2 56 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 2 57 N 0.00000000000000 0.25000000000000 0.00000000000000 14.007 > 2 58 N 0.50000000000000 0.25000000000000 0.00000000000000 14.007 > 2 59 N 0.00000000000000 0.75000000000000 0.00000000000000 14.007 > 2 60 N 0.50000000000000 0.75000000000000 0.00000000000000 14.007 > 2 61 N 0.00000000000000 0.25000000000000 0.50000000000000 14.007 > 2 62 N 0.50000000000000 0.25000000000000 0.50000000000000 14.007 > 2 63 N 0.00000000000000 0.75000000000000 0.50000000000000 14.007 > 2 64 N 0.50000000000000 0.75000000000000 0.50000000000000 14.007 > 2 *65 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 3 66 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 3 67 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 3 68 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 3 69 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 3 70 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 3 71 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 3 72 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 3 73 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 3 74 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 3 75 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 3 76 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 3 77 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 3 78 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 3 79 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 3 80 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 3 81 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 3 82 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 3 83 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 3 84 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 3 85 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 3 86 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 3 87 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 3 88 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 3 89 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 3 90 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 3 91 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 3 92 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 3 93 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 3 94 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 3 95 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 3 96 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1051817 0.0000000 0.0000000 0.0000000 8.1051817 0.0000000 0.0000000 0.0000000 8.1051817 -------------------------- Born effective charges -------------------------- 1 Li 0.8786201 0.0000000 0.0000000 0.0000000 0.8786201 0.0000000 0.0000000 0.0000000 0.8786201 2 N -2.7735297 0.0000000 0.0000000 0.0000000 -2.7735297 0.0000000 0.0000000 0.0000000 -2.7735297 3 Zn 1.8949096 0.0000000 0.0000000 0.0000000 1.8949096 0.0000000 0.0000000 0.0000000 1.8949096 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.030 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.034 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:26:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:26:23]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.427796535000000 2.427796535000000 b 2.427796535000000 0.000000000000000 2.427796535000000 c 2.427796535000000 2.427796535000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 3 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.711186139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.711186139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.711186139999999 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 N 0.25000000000000 0.00000000000000 0.00000000000000 14.007 > 33 34 N 0.75000000000000 0.00000000000000 0.00000000000000 14.007 > 33 35 N 0.25000000000000 0.50000000000000 0.00000000000000 14.007 > 33 36 N 0.75000000000000 0.50000000000000 0.00000000000000 14.007 > 33 37 N 0.25000000000000 0.00000000000000 0.50000000000000 14.007 > 33 38 N 0.75000000000000 0.00000000000000 0.50000000000000 14.007 > 33 39 N 0.25000000000000 0.50000000000000 0.50000000000000 14.007 > 33 40 N 0.75000000000000 0.50000000000000 0.50000000000000 14.007 > 33 41 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 33 42 N 0.75000000000000 0.25000000000000 0.25000000000000 14.007 > 33 43 N 0.25000000000000 0.75000000000000 0.25000000000000 14.007 > 33 44 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 33 45 N 0.25000000000000 0.25000000000000 0.75000000000000 14.007 > 33 46 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 33 47 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 33 48 N 0.75000000000000 0.75000000000000 0.75000000000000 14.007 > 33 49 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 33 50 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 33 51 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 33 52 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 33 53 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 33 54 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 33 55 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 33 56 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 33 57 N 0.00000000000000 0.25000000000000 0.00000000000000 14.007 > 33 58 N 0.50000000000000 0.25000000000000 0.00000000000000 14.007 > 33 59 N 0.00000000000000 0.75000000000000 0.00000000000000 14.007 > 33 60 N 0.50000000000000 0.75000000000000 0.00000000000000 14.007 > 33 61 N 0.00000000000000 0.25000000000000 0.50000000000000 14.007 > 33 62 N 0.50000000000000 0.25000000000000 0.50000000000000 14.007 > 33 63 N 0.00000000000000 0.75000000000000 0.50000000000000 14.007 > 33 64 N 0.50000000000000 0.75000000000000 0.50000000000000 14.007 > 33 65 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 65 66 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 65 67 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 65 68 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 65 69 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 65 70 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 65 71 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 65 72 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 65 73 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 65 74 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 65 75 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 65 76 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 65 77 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 65 78 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 65 79 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 65 80 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 65 81 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 65 82 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 65 83 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 65 84 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 65 85 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 65 86 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 65 87 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 65 88 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 65 89 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 65 90 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 65 91 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 65 92 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 65 93 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 65 94 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 65 95 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 65 96 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1051817 0.0000000 0.0000000 0.0000000 8.1051817 0.0000000 0.0000000 0.0000000 8.1051817 -------------------------- Born effective charges -------------------------- 1 Li 0.8786201 0.0000000 0.0000000 0.0000000 0.8786201 0.0000000 0.0000000 0.0000000 0.8786201 2 N -2.7735297 0.0000000 0.0000000 0.0000000 -2.7735297 0.0000000 0.0000000 0.0000000 -2.7735297 3 Zn 1.8949096 0.0000000 0.0000000 0.0000000 1.8949096 0.0000000 0.0000000 0.0000000 1.8949096 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (xzy) -0.00000004 (xzy) -0.00000004 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:26:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:26:25]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.427796535000000 2.427796535000000 b 2.427796535000000 0.000000000000000 2.427796535000000 c 2.427796535000000 2.427796535000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 3 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.711186139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.711186139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.711186139999999 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 N 0.25000000000000 0.00000000000000 0.00000000000000 14.007 > 33 34 N 0.75000000000000 0.00000000000000 0.00000000000000 14.007 > 33 35 N 0.25000000000000 0.50000000000000 0.00000000000000 14.007 > 33 36 N 0.75000000000000 0.50000000000000 0.00000000000000 14.007 > 33 37 N 0.25000000000000 0.00000000000000 0.50000000000000 14.007 > 33 38 N 0.75000000000000 0.00000000000000 0.50000000000000 14.007 > 33 39 N 0.25000000000000 0.50000000000000 0.50000000000000 14.007 > 33 40 N 0.75000000000000 0.50000000000000 0.50000000000000 14.007 > 33 41 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 33 42 N 0.75000000000000 0.25000000000000 0.25000000000000 14.007 > 33 43 N 0.25000000000000 0.75000000000000 0.25000000000000 14.007 > 33 44 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 33 45 N 0.25000000000000 0.25000000000000 0.75000000000000 14.007 > 33 46 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 33 47 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 33 48 N 0.75000000000000 0.75000000000000 0.75000000000000 14.007 > 33 49 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 33 50 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 33 51 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 33 52 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 33 53 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 33 54 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 33 55 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 33 56 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 33 57 N 0.00000000000000 0.25000000000000 0.00000000000000 14.007 > 33 58 N 0.50000000000000 0.25000000000000 0.00000000000000 14.007 > 33 59 N 0.00000000000000 0.75000000000000 0.00000000000000 14.007 > 33 60 N 0.50000000000000 0.75000000000000 0.00000000000000 14.007 > 33 61 N 0.00000000000000 0.25000000000000 0.50000000000000 14.007 > 33 62 N 0.50000000000000 0.25000000000000 0.50000000000000 14.007 > 33 63 N 0.00000000000000 0.75000000000000 0.50000000000000 14.007 > 33 64 N 0.50000000000000 0.75000000000000 0.50000000000000 14.007 > 33 65 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 65 66 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 65 67 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 65 68 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 65 69 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 65 70 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 65 71 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 65 72 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 65 73 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 65 74 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 65 75 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 65 76 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 65 77 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 65 78 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 65 79 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 65 80 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 65 81 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 65 82 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 65 83 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 65 84 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 65 85 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 65 86 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 65 87 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 65 88 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 65 89 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 65 90 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 65 91 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 65 92 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 65 93 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 65 94 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 65 95 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 65 96 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1051817 0.0000000 0.0000000 0.0000000 8.1051817 0.0000000 0.0000000 0.0000000 8.1051817 -------------------------- Born effective charges -------------------------- 1 Li 0.8786201 0.0000000 0.0000000 0.0000000 0.8786201 0.0000000 0.0000000 0.0000000 0.8786201 2 N -2.7735297 0.0000000 0.0000000 0.0000000 -2.7735297 0.0000000 0.0000000 0.0000000 -2.7735297 3 Zn 1.8949096 0.0000000 0.0000000 0.0000000 1.8949096 0.0000000 0.0000000 0.0000000 1.8949096 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzy) -0.00000004 (xzy) -0.00000004 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 18 18 18 ] 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: 1.36, Number of G-points: 307, Lambda: 0.40 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/195) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 195 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 10.307 ( -0.000 0.000 0.000) 0.000 10.307 ( 0.000 0.000 0.000) 0.000 10.307 ( -0.000 0.000 0.000) 0.000 14.490 ( -0.000 0.000 0.000) 0.000 14.490 ( 0.000 0.000 0.000) 0.000 14.490 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/195) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 570 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -27.260 27.260 27.260) 47.217 0.957 ( -27.260 27.260 27.260) 47.217 1.292 ( -37.039 37.039 37.039) 64.153 10.368 ( -3.466 3.466 3.466) 6.002 10.368 ( -3.466 3.466 3.466) 6.002 12.132 ( -3.324 3.324 3.324) 5.758 14.491 ( -0.041 0.041 0.041) 0.070 14.491 ( -0.041 0.041 0.041) 0.070 17.527 ( -0.641 0.641 0.641) 1.110 ======================= Grid point 2 (3/195) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -24.717 24.717 24.717) 42.812 1.853 ( -24.717 24.717 24.717) 42.812 2.524 ( -34.454 34.454 34.454) 59.676 10.532 ( -5.891 5.891 5.891) 10.204 10.532 ( -5.891 5.891 5.891) 10.204 12.299 ( -6.353 6.353 6.353) 11.004 14.491 ( 0.052 -0.052 -0.052) 0.091 14.491 ( 0.052 -0.052 -0.052) 0.091 17.551 ( -0.588 0.588 0.588) 1.019 ======================= Grid point 3 (4/195) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 570 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( -21.190 21.190 21.190) 36.703 2.643 ( -21.190 21.190 21.190) 36.703 3.643 ( -30.575 30.575 30.575) 52.957 10.754 ( -6.718 6.718 6.718) 11.636 10.754 ( -6.718 6.718 6.718) 11.636 12.563 ( -8.921 8.921 8.921) 15.452 14.485 ( 0.356 -0.356 -0.356) 0.617 14.485 ( 0.356 -0.356 -0.356) 0.617 17.554 ( 0.576 -0.576 -0.576) 0.998 ======================= Grid point 4 (5/195) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.304 ( -17.347 17.347 17.347) 30.046 3.304 ( -17.347 17.347 17.347) 30.046 4.612 ( -25.771 25.771 25.771) 44.637 10.976 ( -6.043 6.043 6.043) 10.467 10.976 ( -6.043 6.043 6.043) 10.467 12.907 ( -11.059 11.059 11.059) 19.155 14.464 ( 0.836 -0.836 -0.836) 1.448 14.464 ( 0.836 -0.836 -0.836) 1.448 17.498 ( 2.852 -2.852 -2.852) 4.940 ======================= Grid point 5 (6/195) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 570 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.835 ( -13.623 13.623 13.623) 23.595 3.835 ( -13.623 13.623 13.623) 23.595 5.404 ( -20.324 20.324 20.324) 35.202 11.158 ( -4.442 4.442 4.442) 7.694 11.158 ( -4.442 4.442 4.442) 7.694 13.319 ( -12.909 12.909 12.909) 22.359 14.427 ( 1.323 -1.323 -1.323) 2.291 14.427 ( 1.323 -1.323 -1.323) 2.291 17.350 ( 5.854 -5.854 -5.854) 10.139 ======================= Grid point 6 (7/195) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.242 ( -10.136 10.136 10.136) 17.557 4.242 ( -10.136 10.136 10.136) 17.557 6.004 ( -14.577 14.577 14.577) 25.249 11.279 ( -2.633 2.633 2.633) 4.561 11.279 ( -2.633 2.633 2.633) 4.561 13.790 ( -14.455 14.455 14.455) 25.036 14.376 ( 1.572 -1.572 -1.572) 2.723 14.376 ( 1.572 -1.572 -1.572) 2.723 17.095 ( 8.963 -8.963 -8.963) 15.524 ======================= Grid point 7 (8/195) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 570 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.532 ( -6.785 6.785 6.785) 11.753 4.532 ( -6.785 6.785 6.785) 11.753 6.408 ( -9.059 9.059 9.059) 15.690 11.343 ( -1.191 1.191 1.191) 2.063 11.343 ( -1.191 1.191 1.191) 2.063 14.302 ( -15.155 15.155 15.155) 26.249 14.324 ( 1.408 -1.408 -1.408) 2.438 14.324 ( 1.408 -1.408 -1.408) 2.438 16.743 ( 11.349 -11.349 -11.349) 19.658 ======================= Grid point 8 (9/195) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.708 ( -3.423 3.423 3.423) 5.929 4.708 ( -3.423 3.423 3.423) 5.929 6.634 ( -4.222 4.222 4.222) 7.313 11.368 ( -0.366 0.366 0.366) 0.634 11.368 ( -0.366 0.366 0.366) 0.634 14.285 ( 0.828 -0.828 -0.828) 1.435 14.285 ( 0.828 -0.828 -0.828) 1.435 14.799 ( -12.991 12.991 12.991) 22.500 16.345 ( 11.013 -11.013 -11.013) 19.074 ======================= Grid point 9 (10/195) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.767 ( -0.000 0.000 0.000) 0.000 4.767 ( -0.000 0.000 0.000) 0.000 6.705 ( -0.000 0.000 0.000) 0.000 11.373 ( -0.000 0.000 0.000) 0.000 11.373 ( -0.000 0.000 0.000) 0.000 14.270 ( -0.000 0.000 0.000) 0.000 14.270 ( -0.000 0.000 0.000) 0.000 15.068 ( -0.000 0.000 0.000) 0.000 16.110 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/195) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 475 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 -0.000 36.580) 36.580 0.871 ( 0.000 -0.000 36.580) 36.580 1.756 ( 0.000 -0.000 74.431) 74.431 10.416 ( 0.000 -0.000 9.424) 9.424 10.416 ( 0.000 -0.000 9.424) 9.424 12.065 ( -0.000 0.000 -0.689) 0.689 14.494 ( 0.000 -0.000 0.388) 0.388 14.494 ( 0.000 -0.000 0.388) 0.388 17.554 ( 0.000 -0.000 3.308) 3.308 ======================= Grid point 21 (12/195) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -18.756 18.756 27.471) 38.187 1.609 ( -24.701 24.701 27.042) 44.177 2.681 ( -8.894 8.894 65.961) 67.149 10.543 ( -0.413 0.413 12.476) 12.490 10.577 ( -2.409 2.409 13.250) 13.681 12.163 ( -7.803 7.803 0.214) 11.038 14.497 ( 0.227 -0.227 0.581) 0.664 14.498 ( 0.110 -0.110 0.495) 0.518 17.583 ( 1.051 -1.051 3.906) 4.179 ======================= Grid point 22 (13/195) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -21.770 21.770 18.977) 36.166 2.468 ( -24.717 24.717 21.897) 41.248 3.626 ( -13.484 13.484 53.130) 56.449 10.717 ( -2.059 2.059 12.424) 12.761 10.813 ( -3.401 3.401 15.530) 16.258 12.402 ( -11.046 11.046 3.323) 15.971 14.496 ( 0.586 -0.586 0.658) 1.058 14.498 ( 0.400 -0.400 0.422) 0.706 17.590 ( 1.816 -1.816 2.580) 3.640 ======================= Grid point 23 (14/195) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( -20.726 20.726 12.723) 31.953 3.215 ( -19.615 19.615 19.569) 33.948 4.494 ( -15.896 15.896 39.201) 45.190 10.908 ( -2.814 2.814 10.670) 11.388 11.068 ( -2.670 2.670 16.042) 16.481 12.736 ( -12.843 12.843 7.024) 19.473 14.482 ( 1.206 -1.206 0.525) 1.784 14.488 ( 0.895 -0.895 0.191) 1.279 17.547 ( 3.342 -3.342 -0.201) 4.730 ======================= Grid point 24 (15/195) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( -18.341 18.341 8.201) 27.204 3.809 ( -13.945 13.945 17.239) 26.194 5.237 ( -16.272 16.272 25.989) 34.713 11.081 ( -2.521 2.521 8.718) 9.419 11.286 ( -0.651 0.651 15.001) 15.029 13.145 ( -14.008 14.008 10.564) 22.451 14.451 ( 1.878 -1.878 0.261) 2.669 14.461 ( 1.507 -1.507 -0.099) 2.134 17.423 ( 5.681 -5.681 -3.785) 8.881 ======================= Grid point 25 (16/195) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.949 ( -15.396 15.396 5.147) 22.373 4.250 ( -9.153 9.153 13.853) 18.959 5.825 ( -14.783 14.783 14.437) 25.407 11.221 ( -1.450 1.450 7.766) 8.032 11.433 ( 1.800 -1.800 12.863) 13.112 13.614 ( -14.876 14.876 13.585) 25.043 14.405 ( 2.308 -2.308 0.154) 3.267 14.417 ( 2.024 -2.024 -0.321) 2.880 17.197 ( 8.432 -8.432 -7.476) 14.074 ======================= Grid point 26 (17/195) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.311 ( -12.031 12.031 3.228) 17.317 4.549 ( -5.439 5.439 9.262) 12.040 6.243 ( -12.026 12.026 5.040) 17.738 11.328 ( 0.060 -0.060 8.382) 8.383 11.499 ( 3.815 -3.815 10.099) 11.450 14.129 ( -15.201 15.201 15.485) 26.494 14.355 ( 2.206 -2.206 0.663) 3.190 14.364 ( 2.174 -2.174 -0.381) 3.098 16.870 ( 10.921 -10.921 -10.601) 18.733 ======================= Grid point 27 (18/195) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.573 ( -8.181 8.181 2.056) 11.751 4.714 ( -2.546 2.546 3.644) 5.123 6.497 ( -8.729 8.729 -1.863) 12.484 11.414 ( 1.726 -1.726 10.404) 10.687 11.497 ( 4.795 -4.795 7.048) 9.781 14.313 ( 1.779 -1.779 1.237) 2.804 14.314 ( 1.791 -1.791 -0.259) 2.546 14.657 ( -13.955 13.955 15.797) 25.279 16.472 ( 11.779 -11.779 -12.096) 20.586 ======================= Grid point 28 (19/195) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.730 ( -3.821 3.821 1.294) 5.556 4.750 ( -0.202 0.202 -2.648) 2.663 6.607 ( -5.201 5.201 -6.370) 9.730 11.450 ( 4.587 -4.587 3.891) 7.564 11.489 ( 3.443 -3.443 13.032) 13.912 14.281 ( 0.923 -0.923 0.009) 1.306 14.299 ( 1.188 -1.188 2.406) 2.935 15.057 ( -5.345 5.345 8.503) 11.376 16.131 ( 5.219 -5.219 -6.736) 9.992 ======================= Grid point 29 (20/195) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.665 ( 1.768 -1.768 -9.060) 9.399 4.775 ( 0.933 -0.933 0.702) 1.495 6.591 ( -1.117 1.117 -9.241) 9.375 11.382 ( 3.560 -3.560 0.724) 5.086 11.552 ( 5.296 -5.296 15.165) 16.914 14.274 ( -0.188 0.188 0.344) 0.435 14.314 ( 0.541 -0.541 3.513) 3.595 14.958 ( 11.745 -11.745 -8.746) 18.772 16.216 ( -9.869 9.869 8.228) 16.202 ======================= Grid point 30 (21/195) ======================= q-point: (-0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.465 ( 3.558 -3.558 -15.007) 15.828 4.702 ( 5.870 -5.870 0.091) 8.301 6.441 ( 4.066 -4.066 -11.443) 12.806 11.305 ( 2.449 -2.449 -2.313) 4.164 11.587 ( 7.425 -7.425 15.935) 19.084 14.296 ( -1.207 1.207 0.639) 1.823 14.345 ( 0.842 -0.842 2.115) 2.427 14.495 ( 15.032 -15.032 -11.919) 24.371 16.603 ( -12.194 12.194 10.998) 20.454 ======================= Grid point 31 (22/195) ======================= q-point: (-0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.161 ( 5.457 -5.457 -20.145) 21.572 4.508 ( 10.823 -10.823 -0.728) 15.323 6.134 ( 10.500 -10.500 -13.393) 19.997 11.214 ( 1.968 -1.968 -4.937) 5.668 11.568 ( 9.841 -9.841 15.084) 20.523 13.950 ( 14.817 -14.817 -15.712) 26.191 14.340 ( -1.825 1.825 0.778) 2.695 14.413 ( 0.382 -0.382 5.117) 5.146 16.981 ( -10.296 10.296 9.198) 17.222 ======================= Grid point 32 (23/195) ======================= q-point: (-0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.754 ( 7.815 -7.815 -24.394) 26.781 4.189 ( 15.771 -15.771 -1.900) 22.384 5.650 ( 17.793 -17.793 -14.767) 29.176 11.097 ( 2.443 -2.443 -6.750) 7.583 11.476 ( 12.314 -12.314 12.894) 21.668 13.449 ( 13.075 -13.075 -15.567) 24.171 14.392 ( -1.887 1.887 0.697) 2.757 14.461 ( 0.377 -0.377 4.542) 4.573 17.273 ( -7.310 7.310 6.416) 12.167 ======================= Grid point 33 (24/195) ======================= q-point: (-0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.243 ( 10.939 -10.939 -27.583) 31.625 3.741 ( 20.779 -20.779 -3.371) 29.578 4.985 ( 25.355 -25.355 -14.923) 38.839 10.946 ( 3.674 -3.674 -7.340) 8.993 11.300 ( 14.296 -14.296 9.812) 22.473 13.003 ( 10.707 -10.707 -14.681) 21.091 14.438 ( -1.481 1.481 0.439) 2.140 14.496 ( 0.636 -0.636 3.466) 3.581 17.461 ( -4.104 4.104 3.750) 6.909 ======================= Grid point 34 (25/195) ======================= q-point: (-0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 15.021 -15.021 -28.678) 35.689 3.161 ( 25.844 -25.844 -4.642) 36.842 4.156 ( 32.734 -32.734 -13.268) 48.157 10.766 ( 5.028 -5.028 -6.414) 9.576 11.055 ( 14.913 -14.913 6.256) 21.998 12.629 ( 8.320 -8.320 -12.292) 17.016 14.469 ( -0.886 0.886 0.147) 1.262 14.511 ( 0.824 -0.824 2.191) 2.482 17.552 ( -1.298 1.298 1.780) 2.556 ======================= Grid point 35 (26/195) ======================= q-point: (-0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 20.132 -20.132 -23.893) 37.168 2.458 ( 30.730 -30.730 -4.467) 43.688 3.197 ( 39.524 -39.524 -9.053) 56.623 10.581 ( 5.675 -5.675 -3.894) 8.920 10.778 ( 13.343 -13.343 2.793) 19.076 12.347 ( 6.235 -6.235 -7.525) 11.592 14.483 ( -0.387 0.387 -0.024) 0.547 14.510 ( 0.787 -0.787 0.978) 1.482 17.572 ( 0.577 -0.577 0.665) 1.053 ======================= Grid point 36 (27/195) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 25.086 -25.086 0.000) 35.477 1.675 ( 34.669 -34.669 0.000) 49.029 2.168 ( 44.823 -44.823 0.000) 63.389 10.433 ( 4.966 -4.966 0.000) 7.023 10.527 ( 9.562 -9.562 0.000) 13.523 12.180 ( 4.419 -4.419 0.000) 6.250 14.488 ( -0.114 0.114 0.000) 0.161 14.500 ( 0.517 -0.517 0.000) 0.731 17.552 ( 1.253 -1.253 0.000) 1.772 ======================= Grid point 39 (28/195) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.000 -0.000 30.847) 30.847 1.647 ( 0.000 -0.000 30.847) 30.847 3.351 ( 0.000 -0.000 63.748) 63.748 10.724 ( 0.000 -0.000 17.038) 17.038 10.724 ( 0.000 -0.000 17.038) 17.038 12.056 ( 0.000 -0.000 0.421) 0.421 14.507 ( 0.000 -0.000 0.690) 0.690 14.507 ( 0.000 -0.000 0.690) 0.690 17.654 ( 0.000 -0.000 5.097) 5.097 ======================= Grid point 40 (29/195) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -11.437 11.437 24.498) 29.356 2.203 ( -17.982 17.982 24.087) 35.027 4.075 ( -3.644 3.644 53.864) 54.110 10.907 ( 1.882 -1.882 18.625) 18.815 10.954 ( -1.647 1.647 19.220) 19.361 12.186 ( -9.137 9.137 2.735) 13.207 14.513 ( 0.246 -0.246 0.725) 0.805 14.514 ( 0.174 -0.174 0.851) 0.886 17.685 ( 2.266 -2.266 4.544) 5.560 ======================= Grid point 41 (30/195) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( -15.531 15.531 17.197) 27.895 2.918 ( -22.325 22.325 17.491) 36.093 4.728 ( -5.857 5.857 40.639) 41.474 11.069 ( 1.992 -1.992 17.801) 18.023 11.221 ( -1.801 1.801 19.544) 19.710 12.505 ( -13.352 13.352 6.802) 20.070 14.510 ( 0.673 -0.673 0.596) 1.123 14.515 ( 0.694 -0.694 0.982) 1.388 17.650 ( 4.307 -4.307 2.178) 6.469 ======================= Grid point 42 (31/195) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -16.152 16.152 11.444) 25.548 3.584 ( -19.970 19.970 13.100) 31.132 5.267 ( -7.968 7.968 25.921) 28.264 11.225 ( 1.748 -1.748 16.851) 17.031 11.466 ( -0.393 0.393 18.264) 18.272 12.932 ( -14.832 14.832 10.973) 23.672 14.494 ( 1.252 -1.252 0.372) 1.810 14.502 ( 1.539 -1.539 1.073) 2.427 17.532 ( 6.429 -6.429 -1.479) 9.211 ======================= Grid point 43 (32/195) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.668 ( -15.187 15.187 7.435) 22.729 4.114 ( -14.722 14.722 9.777) 23.001 5.687 ( -10.069 10.069 11.563) 18.344 11.375 ( 2.055 -2.055 17.125) 17.370 11.645 ( 2.043 -2.043 15.927) 16.187 13.425 ( -15.426 15.426 14.263) 26.064 14.461 ( 1.866 -1.866 0.147) 2.644 14.470 ( 2.343 -2.343 1.327) 3.569 17.319 ( 8.743 -8.743 -5.558) 13.556 ======================= Grid point 44 (33/195) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.065 ( -13.306 13.306 4.856) 19.434 4.476 ( -8.975 8.975 5.978) 14.030 5.996 ( -11.398 11.398 -0.297) 16.122 11.523 ( 2.963 -2.963 18.794) 19.255 11.733 ( 4.703 -4.703 13.085) 14.678 13.957 ( -15.648 15.648 16.155) 27.399 14.413 ( 2.299 -2.299 -0.003) 3.251 14.431 ( 2.687 -2.687 2.209) 4.396 17.006 ( 11.007 -11.007 -9.314) 18.140 ======================= Grid point 45 (34/195) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.386 ( -10.649 10.649 3.263) 15.410 4.664 ( -4.224 4.224 0.638) 6.008 6.206 ( -11.266 11.266 -7.999) 17.828 11.670 ( 4.293 -4.293 21.363) 22.209 11.732 ( 6.826 -6.826 10.090) 13.964 14.359 ( 2.305 -2.305 -0.035) 3.260 14.371 ( -0.116 0.116 2.615) 2.620 14.532 ( -12.425 12.425 17.378) 24.713 16.611 ( 12.467 -12.467 -12.086) 21.376 ======================= Grid point 46 (35/195) ======================= q-point: ( 0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.623 ( -7.216 7.216 2.261) 10.453 4.690 ( -0.908 0.908 -6.056) 6.191 6.333 ( -9.549 9.549 -11.443) 17.700 11.660 ( 7.897 -7.897 7.071) 13.219 11.813 ( 5.923 -5.923 23.930) 25.354 14.312 ( 1.763 -1.763 0.069) 2.494 14.367 ( 1.629 -1.629 3.170) 3.918 15.014 ( -10.043 10.043 14.802) 20.514 16.198 ( 9.851 -9.851 -11.533) 18.086 ======================= Grid point 47 (36/195) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.575 ( 1.252 -1.252 -12.819) 12.941 4.764 ( -3.063 3.063 1.580) 4.611 6.381 ( -6.300 6.300 -12.090) 15.019 11.542 ( 7.771 -7.771 4.048) 11.712 11.941 ( 7.842 -7.842 25.497) 27.804 14.284 ( 0.773 -0.773 0.283) 1.129 14.378 ( 1.062 -1.062 4.044) 4.314 15.131 ( 8.803 -8.803 -2.726) 12.744 16.085 ( -7.085 7.085 3.076) 10.482 ======================= Grid point 48 (37/195) ======================= q-point: (-0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.348 ( 2.837 -2.837 -18.307) 18.741 4.796 ( 1.651 -1.651 1.037) 2.555 6.336 ( -1.482 1.482 -11.669) 11.856 11.404 ( 6.751 -6.751 1.117) 9.613 12.029 ( 10.069 -10.069 25.434) 29.149 14.284 ( -0.380 0.380 0.530) 0.755 14.399 ( 1.395 -1.395 2.462) 3.155 14.720 ( 15.731 -15.731 -10.528) 24.613 16.432 ( -13.092 13.092 9.644) 20.876 ======================= Grid point 49 (38/195) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.034 ( 4.487 -4.487 -21.788) 22.694 4.709 ( 6.718 -6.718 0.474) 9.512 6.171 ( 4.841 -4.841 -11.013) 12.968 11.262 ( 5.480 -5.480 -1.434) 7.881 12.054 ( 12.568 -12.568 23.768) 29.679 14.112 ( 15.116 -15.116 -15.889) 26.636 14.312 ( -1.342 1.342 0.688) 2.019 14.502 ( 1.979 -1.979 5.410) 6.091 16.828 ( -11.899 11.899 8.353) 18.788 ======================= Grid point 50 (39/195) ======================= q-point: (-0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.648 ( 6.775 -6.775 -22.914) 24.836 4.497 ( 11.965 -11.965 -0.218) 16.922 5.856 ( 12.262 -12.262 -10.010) 20.023 11.120 ( 4.621 -4.621 -3.164) 7.260 11.992 ( 15.264 -15.264 20.843) 30.007 13.575 ( 14.452 -14.452 -17.087) 26.640 14.357 ( -1.834 1.834 0.659) 2.676 14.535 ( 1.026 -1.026 5.044) 5.249 17.153 ( -9.329 9.329 5.716) 14.378 ======================= Grid point 51 (40/195) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 10.095 -10.095 -21.053) 25.437 4.156 ( 17.281 -17.281 -0.951) 24.458 5.380 ( 20.121 -20.121 -8.174) 29.607 10.977 ( 4.522 -4.522 -3.638) 7.358 11.826 ( 17.894 -17.894 16.159) 30.025 13.082 ( 11.789 -11.789 -15.726) 22.919 14.406 ( -1.775 1.775 0.448) 2.550 14.560 ( 1.188 -1.188 3.556) 3.933 17.383 ( -6.332 6.332 3.179) 9.502 ======================= Grid point 52 (41/195) ======================= q-point: (-0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 14.451 -14.451 -14.517) 25.068 3.687 ( 22.530 -22.530 -1.231) 31.885 4.754 ( 27.787 -27.787 -5.054) 39.620 10.831 ( 5.057 -5.057 -2.591) 7.606 11.540 ( 19.203 -19.203 8.312) 28.401 12.695 ( 9.008 -9.008 -9.629) 15.969 14.446 ( -1.327 1.327 0.174) 1.885 14.561 ( 1.344 -1.344 1.730) 2.570 17.519 ( -3.394 3.394 1.260) 4.962 ======================= Grid point 53 (42/195) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 865 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 18.866 -18.866 0.000) 26.680 3.106 ( 27.340 -27.340 0.000) 38.665 4.006 ( 34.661 -34.661 0.000) 49.018 10.691 ( 5.679 -5.679 0.000) 8.032 11.158 ( 17.531 -17.531 0.000) 24.793 12.454 ( 7.352 -7.352 0.000) 10.397 14.470 ( -0.785 0.785 0.000) 1.110 14.541 ( 1.230 -1.230 0.000) 1.740 17.574 ( -0.966 0.966 0.000) 1.366 ======================= Grid point 58 (43/195) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 475 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 0.000 -0.000 23.640) 23.640 2.271 ( 0.000 -0.000 23.640) 23.640 4.611 ( 0.000 -0.000 44.960) 44.960 11.170 ( 0.000 -0.000 21.304) 21.304 11.170 ( 0.000 -0.000 21.304) 21.304 12.118 ( 0.000 -0.000 5.881) 5.881 14.525 ( 0.000 -0.000 0.896) 0.896 14.525 ( 0.000 -0.000 0.896) 0.896 17.767 ( 0.000 -0.000 4.198) 4.198 ======================= Grid point 59 (44/195) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -7.743 7.743 18.716) 21.685 2.690 ( -13.994 13.994 18.347) 26.986 5.073 ( -1.526 1.526 32.100) 32.172 11.369 ( 3.628 -3.628 21.311) 21.920 11.428 ( -0.759 0.759 21.492) 21.519 12.330 ( -9.487 9.487 10.635) 17.120 14.531 ( 0.399 -0.399 0.912) 1.073 14.535 ( 0.123 -0.123 0.993) 1.008 17.768 ( 3.202 -3.202 2.232) 5.048 ======================= Grid point 60 (45/195) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( -11.646 11.646 13.333) 21.190 3.263 ( -19.375 19.375 12.585) 30.152 5.408 ( -2.766 2.766 17.834) 18.258 11.519 ( 4.137 -4.137 21.487) 22.269 11.680 ( -0.179 0.179 20.039) 20.041 12.746 ( -13.428 13.428 14.499) 23.892 14.526 ( 0.951 -0.951 0.813) 1.571 14.539 ( 0.628 -0.628 1.151) 1.454 17.668 ( 6.178 -6.178 -1.000) 8.794 ======================= Grid point 61 (46/195) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.436 ( -13.105 13.105 9.036) 20.619 3.823 ( -18.593 18.593 7.897) 27.455 5.615 ( -4.680 4.680 4.080) 7.776 11.682 ( 3.924 -3.924 23.124) 23.781 11.881 ( 1.663 -1.663 17.549) 17.706 13.250 ( -14.760 14.760 16.488) 26.601 14.505 ( 1.598 -1.598 0.655) 2.353 14.532 ( 1.413 -1.413 1.645) 2.588 17.463 ( 8.771 -8.771 -4.901) 13.337 ======================= Grid point 62 (47/195) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.823 ( -13.065 13.065 6.051) 19.443 4.267 ( -13.914 13.914 3.702) 20.022 5.733 ( -7.655 7.655 -7.296) 13.055 11.869 ( 4.249 -4.249 25.781) 26.472 11.998 ( 4.268 -4.268 14.651) 15.845 13.787 ( -15.342 15.342 16.612) 27.326 14.468 ( 2.210 -2.210 0.476) 3.162 14.517 ( 2.004 -2.004 3.092) 4.194 17.157 ( 11.022 -11.022 -8.784) 17.893 ======================= Grid point 63 (48/195) ======================= q-point: ( 0.44 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.168 ( -11.906 11.906 4.105) 17.331 4.525 ( -7.426 7.426 -1.864) 10.666 5.821 ( -11.016 11.016 -13.855) 20.848 12.020 ( 6.973 -6.973 11.743) 15.335 12.074 ( 5.218 -5.218 28.770) 29.702 14.288 ( -11.709 11.709 9.756) 19.219 14.417 ( 2.566 -2.566 0.314) 3.642 14.552 ( -1.586 1.586 10.735) 10.967 16.763 ( 12.770 -12.770 -12.091) 21.734 ======================= Grid point 64 (49/195) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.457 ( -9.732 9.732 2.838) 14.053 4.565 ( -2.171 2.171 -9.627) 10.105 5.927 ( -12.417 12.417 -14.563) 22.814 11.952 ( 9.160 -9.160 8.927) 15.732 12.282 ( 6.770 -6.770 31.208) 32.644 14.362 ( 2.430 -2.430 0.224) 3.444 14.424 ( 0.057 -0.057 2.250) 2.252 14.942 ( -11.942 11.942 17.367) 24.225 16.314 ( 12.731 -12.731 -13.921) 22.758 ======================= Grid point 65 (50/195) ======================= q-point: (-0.44 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.426 ( 0.562 -0.562 -16.725) 16.744 4.673 ( -6.599 6.599 1.980) 9.541 6.042 ( -10.689 10.689 -12.409) 19.557 11.813 ( 10.344 -10.344 6.145) 15.867 12.468 ( 8.830 -8.830 32.180) 34.518 14.316 ( 1.726 -1.726 0.250) 2.454 14.442 ( 0.719 -0.719 3.106) 3.268 15.268 ( 1.185 -1.185 4.867) 5.148 15.984 ( 0.152 -0.152 -5.372) 5.376 ======================= Grid point 67 (51/195) ======================= q-point: (-0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.178 ( 1.997 -1.997 -20.753) 20.944 4.798 ( -2.611 2.611 1.368) 3.938 6.116 ( -6.686 6.686 -10.049) 13.798 11.629 ( 10.298 -10.298 3.415) 14.959 12.604 ( 11.241 -11.241 31.197) 35.014 14.292 ( 0.621 -0.621 0.366) 0.951 14.457 ( 1.273 -1.273 1.954) 2.657 14.961 ( 15.506 -15.506 -10.649) 24.377 16.225 ( -13.487 13.487 7.612) 20.536 ======================= Grid point 68 (52/195) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.874 ( 3.337 -3.337 -21.204) 21.723 4.819 ( 2.072 -2.072 0.874) 3.057 6.104 ( -1.066 1.066 -8.020) 8.161 11.429 ( 9.188 -9.188 0.990) 13.031 12.661 ( 13.770 -13.770 28.536) 34.547 14.268 ( 13.235 -13.235 -14.247) 23.522 14.296 ( -0.552 0.552 0.469) 0.911 14.622 ( 4.694 -4.694 1.866) 6.895 16.626 ( -13.344 13.344 6.864) 20.081 ======================= Grid point 69 (53/195) ======================= q-point: (-0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( 5.287 -5.287 -18.030) 19.519 4.720 ( 7.234 -7.234 0.394) 10.238 5.972 ( 5.780 -5.780 -5.996) 10.137 11.238 ( 7.561 -7.561 -0.670) 10.714 12.621 ( 16.420 -16.420 24.639) 33.857 13.720 ( 15.715 -15.715 -18.245) 28.754 14.325 ( -1.445 1.445 0.444) 2.091 14.613 ( 1.214 -1.214 3.753) 4.127 16.974 ( -11.333 11.333 4.298) 16.593 ======================= Grid point 70 (54/195) ======================= q-point: (-0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( 8.148 -8.148 -11.046) 15.962 4.495 ( 12.605 -12.605 -0.024) 17.827 5.699 ( 13.316 -13.316 -3.477) 19.150 11.071 ( 6.102 -6.102 -1.091) 8.698 12.453 ( 19.734 -19.734 16.559) 32.451 13.191 ( 12.910 -12.910 -14.442) 23.279 14.368 ( -1.839 1.839 0.258) 2.613 14.621 ( 1.180 -1.180 2.082) 2.668 17.240 ( -8.773 8.773 1.861) 12.545 ======================= Grid point 71 (55/195) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 11.611 -11.611 0.000) 16.421 4.145 ( 17.856 -17.856 0.000) 25.252 5.286 ( 20.891 -20.891 0.000) 29.545 10.935 ( 5.269 -5.269 0.000) 7.451 12.069 ( 21.450 -21.450 0.000) 30.335 12.848 ( 9.931 -9.931 0.000) 14.045 14.411 ( -1.733 1.733 0.000) 2.451 14.604 ( 1.382 -1.382 0.000) 1.954 17.419 ( -6.026 6.026 0.000) 8.522 ======================= Grid point 78 (56/195) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 0.000 -0.000 16.846) 16.846 2.732 ( 0.000 -0.000 16.846) 16.846 5.356 ( 0.000 -0.000 19.484) 19.484 11.668 ( 0.000 -0.000 21.576) 21.576 11.668 ( 0.000 -0.000 21.576) 21.576 12.367 ( 0.000 -0.000 16.537) 16.537 14.548 ( 0.000 -0.000 1.101) 1.101 14.548 ( 0.000 -0.000 1.101) 1.101 17.823 ( 0.000 -0.000 0.287) 0.287 ======================= Grid point 79 (57/195) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -5.802 5.802 13.208) 15.549 3.045 ( -11.433 11.433 12.749) 20.590 5.511 ( -0.716 0.716 6.146) 6.229 11.865 ( 3.386 -3.386 21.630) 22.154 11.909 ( 0.014 -0.014 20.023) 20.023 12.690 ( -8.119 8.119 20.761) 23.725 14.555 ( 0.548 -0.548 1.173) 1.406 14.560 ( 0.101 -0.101 1.275) 1.283 17.766 ( 3.793 -3.793 -2.799) 6.050 ======================= Grid point 80 (58/195) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -9.422 9.422 9.527) 16.381 3.497 ( -16.715 16.715 8.003) 24.957 5.537 ( -1.727 1.727 -5.832) 6.323 12.045 ( 3.253 -3.253 23.924) 24.362 12.114 ( 1.061 -1.061 17.452) 17.516 13.158 ( -11.123 11.123 21.086) 26.307 14.548 ( 1.219 -1.219 1.142) 2.068 14.572 ( 0.422 -0.422 1.816) 1.912 17.587 ( 7.209 -7.209 -6.421) 12.048 ======================= Grid point 81 (59/195) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.615 ( -11.297 11.297 6.608) 17.290 3.951 ( -16.406 16.406 3.438) 23.455 5.475 ( -3.876 3.876 -15.067) 16.033 12.251 ( 3.060 -3.060 14.548) 15.178 12.268 ( 2.971 -2.971 27.346) 27.667 13.660 ( -12.504 12.504 18.675) 25.719 14.524 ( 1.944 -1.944 1.000) 2.926 14.587 ( 0.732 -0.732 3.447) 3.600 17.294 ( 9.973 -9.973 -10.061) 17.324 ======================= Grid point 82 (60/195) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.944 ( -11.783 11.783 4.535) 17.270 4.284 ( -11.169 11.169 -2.395) 15.976 5.406 ( -8.304 8.304 -19.314) 22.604 12.303 ( 5.661 -5.661 11.757) 14.224 12.529 ( 3.598 -3.598 31.053) 31.468 14.130 ( -11.979 11.979 12.146) 20.846 14.482 ( 2.568 -2.568 0.759) 3.710 14.640 ( -0.682 0.682 8.405) 8.460 16.907 ( 12.090 -12.090 -13.283) 21.651 ======================= Grid point 83 (61/195) ======================= q-point: ( 0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.251 ( -11.045 11.045 3.093) 15.924 4.372 ( -3.748 3.748 -11.913) 13.039 5.452 ( -13.440 13.440 -15.884) 24.770 12.261 ( 8.381 -8.381 9.176) 14.990 12.803 ( 5.271 -5.271 34.005) 34.813 14.401 ( -4.336 4.336 2.519) 6.630 14.427 ( 2.842 -2.842 0.492) 4.049 14.889 ( -8.817 8.817 15.548) 19.930 16.447 ( 13.281 -13.281 -15.551) 24.384 ======================= Grid point 84 (62/195) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.225 ( -0.026 0.026 -19.113) 19.113 4.513 ( -9.173 9.173 2.065) 13.135 5.624 ( -13.916 13.916 -10.741) 22.421 12.133 ( 10.676 -10.676 6.684) 16.511 13.052 ( 7.835 -7.835 35.043) 36.753 14.368 ( 2.551 -2.551 0.305) 3.620 14.471 ( -0.836 0.836 1.805) 2.158 15.269 ( -7.762 7.762 9.196) 14.320 15.990 ( 9.270 -9.270 -13.123) 18.549 ======================= Grid point 85 (63/195) ======================= q-point: (-0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.977 ( 1.321 -1.321 -20.493) 20.578 4.711 ( -6.256 6.256 1.322) 8.946 5.811 ( -11.028 11.028 -7.461) 17.289 11.933 ( 11.986 -11.986 4.216) 17.468 13.233 ( 10.864 -10.864 33.515) 36.869 14.322 ( 1.689 -1.689 0.246) 2.401 14.497 ( 0.490 -0.490 1.240) 1.420 15.157 ( 12.726 -12.726 -13.021) 22.213 16.003 ( -11.759 11.759 5.103) 17.395 ======================= Grid point 86 (64/195) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.716 ( 2.325 -2.325 -17.126) 17.439 4.824 ( -2.401 2.401 0.776) 3.483 5.942 ( -6.455 6.455 -5.039) 10.427 11.692 ( 11.922 -11.922 1.967) 16.974 13.315 ( 13.757 -13.757 29.898) 35.671 14.299 ( 0.501 -0.501 0.247) 0.750 14.382 ( 9.424 -9.424 -11.213) 17.417 14.746 ( 7.393 -7.393 -5.263) 11.705 16.378 ( -14.107 14.107 5.043) 20.578 ======================= Grid point 87 (65/195) ======================= q-point: (-0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.490 ( 3.730 -3.730 -9.938) 11.251 4.833 ( 2.246 -2.246 0.336) 3.194 5.981 ( -0.619 0.619 -2.710) 2.848 11.446 ( 10.514 -10.514 0.393) 14.874 13.284 ( 16.437 -16.437 24.606) 33.850 13.866 ( 15.700 -15.700 -19.521) 29.564 14.304 ( -0.657 0.657 0.186) 0.948 14.672 ( 1.241 -1.241 1.430) 2.264 16.734 ( -13.001 13.001 2.401) 18.543 ======================= Grid point 88 (66/195) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 865 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( 5.766 -5.766 0.000) 8.154 4.725 ( 7.402 -7.402 0.000) 10.468 5.903 ( 6.151 -6.151 0.000) 8.699 11.230 ( 8.305 -8.305 0.000) 11.745 13.044 ( 20.314 -20.314 0.000) 28.728 13.376 ( 13.216 -13.216 0.000) 18.690 14.331 ( -1.484 1.484 0.000) 2.098 14.658 ( 0.991 -0.991 0.000) 1.401 17.023 ( -11.073 11.073 0.000) 15.659 ======================= Grid point 97 (67/195) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 475 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 0.000 -0.000 11.385) 11.385 3.052 ( 0.000 -0.000 11.385) 11.385 5.506 ( -0.000 0.000 -5.454) 5.454 12.131 ( 0.000 -0.000 18.418) 18.418 12.131 ( 0.000 -0.000 18.418) 18.418 12.879 ( 0.000 -0.000 27.683) 27.683 14.576 ( 0.000 -0.000 1.433) 1.433 14.576 ( 0.000 -0.000 1.433) 1.433 17.762 ( -0.000 0.000 -5.957) 5.957 ======================= Grid point 98 (68/195) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( -4.793 4.793 8.836) 11.137 3.283 ( -9.508 9.508 8.269) 15.786 5.392 ( -0.529 0.529 -15.020) 15.038 12.323 ( 0.498 -0.498 15.832) 15.848 12.330 ( 0.047 -0.047 18.247) 18.247 13.266 ( -4.187 4.187 29.098) 29.694 14.586 ( 0.699 -0.699 1.562) 1.848 14.596 ( -0.102 0.102 1.848) 1.853 17.627 ( 3.990 -3.990 -9.552) 11.094 ======================= Grid point 99 (69/195) ======================= q-point: ( 0.39 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.464 ( -8.240 8.240 6.417) 13.303 3.636 ( -14.159 14.159 4.285) 20.478 5.203 ( -1.679 1.679 -21.600) 21.730 12.464 ( 1.701 -1.701 12.978) 13.199 12.570 ( -1.698 1.698 20.776) 20.915 13.697 ( -5.470 5.470 25.769) 26.905 14.579 ( 1.511 -1.511 1.499) 2.610 14.629 ( -0.401 0.401 3.312) 3.360 17.365 ( 7.436 -7.436 -13.009) 16.728 ======================= Grid point 100 (70/195) ======================= q-point: ( 0.44 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.741 ( -10.316 10.316 4.487) 15.264 3.981 ( -13.013 13.013 -1.032) 18.433 5.008 ( -4.995 4.995 -23.505) 24.543 12.537 ( 3.664 -3.664 10.335) 11.561 12.881 ( -2.492 2.492 24.799) 25.048 14.081 ( -5.665 5.665 17.902) 19.613 14.550 ( 2.327 -2.327 1.225) 3.511 14.705 ( -1.528 1.528 7.344) 7.655 16.997 ( 10.103 -10.103 -15.966) 21.426 ======================= Grid point 101 (71/195) ======================= q-point: ( 0.50 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.031 ( -11.064 11.064 3.030) 15.938 4.131 ( -5.312 5.312 -11.677) 13.884 4.968 ( -12.509 12.509 -16.069) 23.899 12.530 ( 6.233 -6.233 7.996) 11.901 13.237 ( -1.137 1.137 29.292) 29.336 14.336 ( -3.943 3.943 7.119) 9.043 14.501 ( 2.945 -2.945 0.820) 4.245 14.893 ( -5.026 5.026 12.444) 14.331 16.548 ( 11.905 -11.905 -17.973) 24.627 ======================= Grid point 102 (72/195) ======================= q-point: ( 0.56 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.001 ( -0.403 0.403 -18.514) 18.523 4.308 ( -10.550 10.550 1.922) 15.044 5.174 ( -15.743 15.743 -8.111) 23.696 12.434 ( 9.034 -9.034 5.792) 14.028 13.580 ( 2.628 -2.628 32.570) 32.781 14.438 ( 3.104 -3.104 0.442) 4.412 14.450 ( -2.109 2.109 2.178) 3.693 15.177 ( -7.582 7.582 8.179) 13.486 16.066 ( 11.454 -11.454 -16.778) 23.321 ======================= Grid point 103 (73/195) ======================= q-point: (-0.39 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.786 ( 0.903 -0.903 -16.495) 16.544 4.550 ( -8.868 8.868 1.081) 12.587 5.450 ( -14.218 14.218 -4.697) 20.649 12.251 ( 11.466 -11.466 3.582) 16.607 13.837 ( 7.840 -7.840 32.418) 34.261 14.375 ( 2.647 -2.647 0.207) 3.748 14.502 ( -0.934 0.934 0.666) 1.479 15.214 ( 6.046 -6.046 -14.537) 16.865 15.840 ( -4.765 4.765 0.571) 6.763 ======================= Grid point 104 (74/195) ======================= q-point: (-0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.605 ( 1.614 -1.614 -9.569) 9.837 4.732 ( -6.106 6.106 0.461) 8.647 5.700 ( -10.886 10.886 -2.352) 15.573 12.000 ( 12.799 -12.799 1.504) 18.163 13.953 ( 12.309 -12.309 28.112) 33.065 14.326 ( 1.664 -1.664 0.100) 2.356 14.442 ( 6.064 -6.064 -9.509) 12.805 14.820 ( 7.338 -7.338 -11.424) 15.434 16.108 ( -13.042 13.042 2.819) 18.658 ======================= Grid point 105 (75/195) ======================= q-point: (-0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.502 ( 2.480 -2.480 0.000) 3.507 4.833 ( -2.343 2.343 0.000) 3.314 5.885 ( -6.291 6.291 0.000) 8.897 11.715 ( 12.481 -12.481 0.000) 17.651 13.873 ( 15.753 -15.753 0.000) 22.278 14.022 ( 13.820 -13.820 0.000) 19.544 14.302 ( 0.454 -0.454 0.000) 0.642 14.705 ( 1.355 -1.355 0.000) 1.916 16.438 ( -13.909 13.909 0.000) 19.671 ======================= Grid point 116 (76/195) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( 0.000 -0.000 7.328) 7.328 3.264 ( 0.000 -0.000 7.328) 7.328 5.173 ( -0.000 0.000 -21.853) 21.853 12.496 ( 0.000 -0.000 13.287) 13.287 12.496 ( 0.000 -0.000 13.287) 13.287 13.595 ( 0.000 -0.000 33.990) 33.990 14.614 ( 0.000 -0.000 1.834) 1.834 14.614 ( 0.000 -0.000 1.834) 1.834 17.543 ( -0.000 0.000 -13.234) 13.234 ======================= Grid point 117 (77/195) ======================= q-point: ( 0.39 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.389 ( -4.304 4.304 5.566) 8.248 3.432 ( -7.857 7.857 4.903) 12.146 4.905 ( -0.644 0.644 -25.636) 25.652 12.625 ( 0.650 -0.650 10.533) 10.573 12.678 ( -3.813 3.813 12.104) 13.251 13.988 ( 0.139 -0.139 33.097) 33.097 14.626 ( 0.872 -0.872 1.850) 2.223 14.647 ( -0.923 0.923 2.749) 3.043 17.326 ( 3.854 -3.854 -16.691) 17.558 ======================= Grid point 118 (78/195) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.582 ( -7.670 7.670 3.954) 11.545 3.696 ( -11.177 11.177 0.884) 15.832 4.641 ( -2.649 2.649 -25.202) 25.479 12.705 ( 1.796 -1.796 8.059) 8.450 12.959 ( -8.202 8.202 12.965) 17.396 14.305 ( 2.227 -2.227 25.283) 25.478 14.615 ( 1.831 -1.831 1.562) 3.024 14.743 ( -2.633 2.633 8.182) 8.990 16.992 ( 7.048 -7.048 -19.504) 21.903 ======================= Grid point 119 (79/195) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.822 ( -9.835 9.835 2.616) 14.153 3.878 ( -6.285 6.285 -8.611) 12.376 4.527 ( -9.964 9.964 -15.578) 21.006 12.723 ( 3.691 -3.691 5.947) 7.913 13.342 ( -11.080 11.080 14.666) 21.462 14.461 ( 3.066 -3.066 14.188) 14.835 14.577 ( 2.707 -2.707 1.061) 3.973 14.950 ( -2.880 2.880 14.953) 15.498 16.568 ( 9.319 -9.319 -21.249) 25.004 ======================= Grid point 120 (80/195) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.798 ( -0.632 0.632 -14.304) 14.332 4.083 ( -10.705 10.705 1.525) 15.216 4.730 ( -15.969 15.969 -5.460) 23.234 12.667 ( 6.307 -6.307 3.986) 9.769 13.779 ( -11.116 11.116 15.991) 22.424 14.517 ( 3.262 -3.262 0.542) 4.644 14.522 ( 3.131 -3.131 9.674) 10.639 15.167 ( -1.789 1.789 11.361) 11.639 16.102 ( 9.773 -9.773 -20.013) 24.322 ======================= Grid point 121 (81/195) ======================= q-point: (-0.39 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.655 ( 0.639 -0.639 -9.083) 9.128 4.338 ( -10.321 10.321 0.653) 14.611 5.061 ( -16.093 16.093 -2.198) 22.864 12.523 ( 9.235 -9.235 1.974) 13.209 14.179 ( -7.327 7.327 14.914) 18.160 14.445 ( 3.273 -3.273 0.177) 4.632 14.544 ( 3.703 -3.703 7.446) 9.104 15.185 ( 5.548 -5.548 -7.165) 10.625 15.782 ( 1.423 -1.423 -5.760) 6.101 ======================= Grid point 123 (82/195) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 865 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.580 ( 1.133 -1.133 0.000) 1.603 4.562 ( -8.769 8.769 0.000) 12.402 5.398 ( -14.152 14.152 0.000) 20.014 12.293 ( 11.703 -11.703 0.000) 16.550 14.377 ( 2.684 -2.684 0.000) 3.796 14.392 ( 0.080 -0.080 0.000) 0.113 14.465 ( 7.707 -7.707 0.000) 10.899 14.891 ( 8.778 -8.778 0.000) 12.414 15.869 ( -8.649 8.649 0.000) 12.231 ======================= Grid point 136 (83/195) ======================= q-point: ( 0.39 0.39 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 475 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( 0.000 -0.000 4.346) 4.346 3.396 ( 0.000 -0.000 4.346) 4.346 4.595 ( -0.000 0.000 -26.600) 26.600 12.738 ( 0.000 -0.000 7.924) 7.924 12.738 ( 0.000 -0.000 7.924) 7.924 14.396 ( 0.000 -0.000 35.349) 35.349 14.658 ( 0.000 -0.000 1.901) 1.901 14.658 ( 0.000 -0.000 1.901) 1.901 17.159 ( -0.000 0.000 -20.202) 20.202 ======================= Grid point 137 (84/195) ======================= q-point: ( 0.44 0.39 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.486 ( -4.096 4.096 3.065) 6.553 3.512 ( -6.127 6.127 2.158) 8.930 4.315 ( -1.257 1.257 -23.719) 23.786 12.809 ( 0.580 -0.580 5.629) 5.689 12.888 ( -6.218 6.218 6.381) 10.864 14.630 ( 3.392 -3.392 10.212) 11.282 14.666 ( 1.045 -1.045 1.592) 2.172 14.834 ( -2.396 2.396 25.664) 25.887 16.870 ( 3.491 -3.491 -22.983) 23.508 ======================= Grid point 138 (85/195) ======================= q-point: ( 0.50 0.39 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.648 ( -7.435 7.435 1.891) 10.683 3.663 ( -5.835 5.835 -3.908) 9.131 4.166 ( -6.613 6.613 -13.840) 16.703 12.838 ( 1.633 -1.633 3.706) 4.367 13.169 ( -12.111 12.111 5.670) 18.042 14.645 ( 2.101 -2.101 1.026) 3.144 14.655 ( 1.910 -1.910 5.763) 6.365 15.163 ( 0.811 -0.811 27.030) 27.055 16.484 ( 6.170 -6.170 -24.519) 26.026 ======================= Grid point 139 (86/195) ======================= q-point: ( 0.56 0.39 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.656 ( -0.903 0.903 -7.150) 7.263 3.862 ( -9.644 9.644 0.863) 13.666 4.330 ( -14.321 14.321 -3.169) 20.500 12.812 ( 3.548 -3.548 1.911) 5.369 13.552 ( -15.817 15.817 4.211) 22.762 14.595 ( 2.954 -2.954 0.425) 4.199 14.677 ( 1.421 -1.421 4.519) 4.946 15.392 ( 4.179 -4.179 21.350) 22.153 16.051 ( 7.096 -7.096 -22.245) 24.404 ======================= Grid point 140 (87/195) ======================= q-point: (-0.39 -0.61 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.614 ( 0.302 -0.302 0.000) 0.427 4.100 ( -10.596 10.596 0.000) 14.985 4.674 ( -16.428 16.428 0.000) 23.232 12.712 ( 6.274 -6.274 0.000) 8.873 13.950 ( -15.742 15.742 0.000) 22.262 14.524 ( 3.388 -3.388 0.000) 4.791 14.675 ( 1.890 -1.890 0.000) 2.673 15.366 ( 9.801 -9.801 0.000) 13.860 15.777 ( 3.250 -3.250 0.000) 4.596 ======================= Grid point 157 (88/195) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.468 ( 0.000 -0.000 2.024) 2.024 3.468 ( 0.000 -0.000 2.024) 2.024 4.053 ( -0.000 0.000 -18.612) 18.612 12.866 ( 0.000 -0.000 3.503) 3.503 12.866 ( 0.000 -0.000 3.503) 3.503 14.695 ( 0.000 -0.000 1.245) 1.245 14.695 ( 0.000 -0.000 1.245) 1.245 15.188 ( 0.000 -0.000 33.353) 33.353 16.630 ( -0.000 0.000 -25.621) 25.621 ======================= Grid point 158 (89/195) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.531 ( -3.574 3.574 -0.215) 5.059 3.532 ( -4.027 4.027 0.980) 5.778 3.919 ( -3.191 3.191 -9.130) 10.184 12.891 ( 0.477 -0.477 1.716) 1.843 12.980 ( -7.273 7.273 1.930) 10.465 14.693 ( 1.155 -1.155 0.635) 1.753 14.705 ( 0.143 -0.143 1.045) 1.064 15.535 ( 1.699 -1.699 29.293) 29.391 16.296 ( 2.957 -2.957 -25.838) 26.174 ======================= Grid point 159 (90/195) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 865 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.589 ( -1.899 1.899 0.000) 2.685 3.670 ( -7.374 7.374 0.000) 10.428 4.025 ( -10.044 10.044 0.000) 14.204 12.879 ( 1.534 -1.534 0.000) 2.169 13.232 ( -13.225 13.225 0.000) 18.703 14.658 ( 2.208 -2.208 0.000) 3.122 14.711 ( 0.117 -0.117 0.000) 0.165 15.696 ( 4.447 -4.447 0.000) 6.289 15.992 ( 4.731 -4.731 0.000) 6.690 ======================= Grid point 179 (91/195) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.491 ( 0.000 -0.000 0.000) 0.000 3.491 ( 0.000 -0.000 0.000) 0.000 3.827 ( 0.000 -0.000 0.000) 0.000 12.905 ( 0.000 -0.000 0.000) 0.000 12.905 ( 0.000 -0.000 0.000) 0.000 14.710 ( 0.000 -0.000 0.000) 0.000 14.710 ( 0.000 -0.000 0.000) 0.000 15.794 ( -0.000 0.000 -0.000) 0.000 16.113 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 378 (92/195) ======================= q-point: ( 0.17 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 0.000 14.833 26.367) 30.253 2.249 ( 0.000 41.822 21.960) 47.236 3.481 ( 0.000 12.253 58.585) 59.853 10.658 ( 0.000 -2.574 13.923) 14.159 10.839 ( 0.000 9.857 17.200) 19.824 12.236 ( 0.000 11.426 1.744) 11.559 14.492 ( -0.000 -1.025 0.403) 1.101 14.517 ( 0.000 0.811 0.862) 1.184 17.616 ( 0.000 -2.495 3.812) 4.555 ======================= Grid point 379 (93/195) ======================= q-point: ( 0.22 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -17.413 13.793 19.745) 29.721 2.969 ( -4.517 38.188 17.747) 42.352 4.264 ( -4.689 13.940 46.534) 48.803 10.804 ( -3.193 -2.708 13.270) 13.915 11.157 ( 5.291 13.575 19.193) 24.096 12.460 ( -8.697 12.032 4.855) 15.620 14.481 ( -0.076 -1.679 0.117) 1.685 14.532 ( 1.308 1.130 1.076) 2.036 17.605 ( 1.433 -4.055 1.910) 4.706 ======================= Grid point 380 (94/195) ======================= q-point: ( 0.28 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -23.203 11.370 13.482) 29.144 3.607 ( -5.125 30.371 14.936) 34.230 4.957 ( -7.979 14.739 32.768) 36.805 10.964 ( -4.912 -3.147 12.036) 13.376 11.447 ( 10.743 14.503 18.760) 26.032 12.812 ( -14.118 12.539 8.745) 20.809 14.457 ( 0.055 -2.541 -0.229) 2.552 14.534 ( 2.906 1.088 1.112) 3.296 17.526 ( 3.173 -6.080 -1.281) 6.977 ======================= Grid point 381 (95/195) ======================= q-point: ( 0.33 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.468 ( -23.773 9.083 8.807) 26.930 4.114 ( -3.821 21.699 12.335) 25.251 5.527 ( -10.349 14.323 19.197) 26.092 11.116 ( -5.119 -3.741 11.302) 12.959 11.662 ( 14.905 12.974 16.826) 25.954 13.259 ( -16.130 13.681 12.458) 24.547 14.417 ( 0.283 -3.292 -0.439) 3.333 14.515 ( 4.431 0.817 1.022) 4.620 17.358 ( 5.464 -8.482 -5.044) 11.280 ======================= Grid point 382 (96/195) ======================= q-point: ( 0.39 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.905 ( -21.906 7.101 5.659) 23.713 4.472 ( -2.006 13.972 8.907) 16.691 5.957 ( -11.635 12.261 7.405) 18.454 11.254 ( -4.071 -4.207 11.578) 12.974 11.787 ( 18.003 10.410 14.467) 25.333 13.769 ( -16.340 14.831 15.183) 26.786 14.368 ( 0.457 -3.531 -0.283) 3.571 14.477 ( 5.515 0.617 1.044) 5.647 17.090 ( 8.093 -10.915 -8.683) 16.125 ======================= Grid point 383 (97/195) ======================= q-point: ( 0.44 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.260 ( -18.482 5.247 3.618) 19.550 4.685 ( -0.419 7.760 4.306) 8.884 6.244 ( -11.924 8.770 -1.557) 14.883 11.378 ( -2.080 -4.280 12.525) 13.399 11.824 ( 20.127 7.768 12.425) 24.896 14.280 ( -10.504 7.995 8.490) 15.695 14.339 ( -2.617 1.061 5.972) 6.606 14.445 ( 3.848 3.801 3.662) 6.531 16.731 ( 10.345 -12.796 -11.569) 20.115 ======================= Grid point 384 (98/195) ======================= q-point: ( 0.50 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.527 ( -13.731 3.192 2.020) 14.241 4.762 ( 0.798 2.993 -1.073) 3.279 6.402 ( -11.520 4.510 -7.304) 14.367 11.486 ( 0.940 -3.480 12.405) 12.918 11.800 ( 20.459 4.965 11.976) 24.221 14.287 ( -0.045 -1.699 -0.056) 1.701 14.376 ( 4.611 -0.193 2.395) 5.200 14.854 ( -11.214 14.042 15.784) 23.918 16.321 ( 10.081 -12.316 -12.251) 20.085 ======================= Grid point 385 (99/195) ======================= q-point: (-0.44 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1467 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.666 ( -4.727 0.000 -4.727) 6.685 4.737 ( -1.446 -0.000 -1.446) 2.044 6.451 ( -10.275 0.000 -10.275) 14.532 11.539 ( 7.089 0.000 7.089) 10.026 11.772 ( 16.366 0.000 16.366) 23.145 14.277 ( 0.015 0.000 0.015) 0.021 14.360 ( 3.646 0.000 3.646) 5.157 15.145 ( 3.166 -0.000 3.166) 4.477 16.068 ( -1.893 0.000 -1.893) 2.678 ======================= Grid point 398 (100/195) ======================= q-point: ( 0.22 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 0.000 9.245 21.296) 23.216 2.717 ( 0.000 33.796 18.623) 38.587 4.664 ( 0.000 4.975 42.887) 43.175 11.038 ( 0.000 -8.156 18.724) 20.423 11.288 ( 0.000 10.077 21.371) 23.628 12.314 ( 0.000 13.451 6.139) 14.786 14.504 ( -0.000 -1.686 0.605) 1.791 14.538 ( 0.000 1.100 1.034) 1.510 17.703 ( -0.000 -5.107 3.249) 6.053 ======================= Grid point 399 (101/195) ======================= q-point: ( 0.28 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -13.322 9.241 15.609) 22.506 3.326 ( -4.484 34.321 13.555) 37.173 5.154 ( -2.262 5.962 29.213) 29.901 11.167 ( -2.687 -8.869 18.125) 20.357 11.627 ( 7.932 13.499 21.234) 26.383 12.624 ( -9.748 13.735 10.295) 19.740 14.487 ( -0.249 -2.681 0.364) 2.717 14.558 ( 1.471 1.419 1.187) 2.363 17.637 ( 2.466 -7.687 0.429) 8.084 ======================= Grid point 400 (102/195) ======================= q-point: ( 0.33 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( -19.366 8.121 10.427) 23.446 3.886 ( -5.701 29.052 9.717) 31.159 5.520 ( -4.542 7.455 14.843) 17.220 11.311 ( -3.936 -8.994 18.270) 20.741 11.889 ( 14.357 13.671 19.426) 27.756 13.068 ( -15.059 13.936 13.950) 24.812 14.457 ( -0.279 -3.671 0.241) 3.690 14.561 ( 3.244 1.295 1.323) 3.735 17.478 ( 4.916 -9.982 -3.322) 11.612 ======================= Grid point 401 (103/195) ======================= q-point: ( 0.39 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.645 ( -21.171 6.860 6.675) 23.235 4.324 ( -4.401 20.797 6.315) 22.176 5.776 ( -7.242 9.343 1.770) 11.953 11.467 ( -3.855 -9.208 19.227) 21.664 12.056 ( 18.568 11.699 17.434) 28.028 13.588 ( -16.524 14.724 16.086) 27.360 14.417 ( -0.155 -4.234 0.472) 4.263 14.544 ( 4.841 0.927 1.634) 5.193 17.220 ( 7.420 -12.030 -7.261) 15.890 ======================= Grid point 402 (104/195) ======================= q-point: ( 0.44 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.018 ( -20.414 5.559 4.182) 21.567 4.597 ( -1.839 12.175 2.004) 12.475 5.951 ( -9.925 10.465 -7.775) 16.385 11.623 ( -2.496 -9.451 19.920) 22.189 12.136 ( 21.554 9.030 16.427) 28.565 14.127 ( -15.657 13.553 14.361) 25.200 14.387 ( -0.424 -2.458 2.793) 3.745 14.516 ( 5.469 0.769 2.832) 6.207 16.870 ( 9.773 -13.704 -10.766) 19.981 ======================= Grid point 403 (105/195) ======================= q-point: ( 0.50 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.329 ( -17.688 3.886 2.182) 18.241 4.694 ( 0.561 5.663 -3.722) 6.800 6.072 ( -11.792 9.336 -12.391) 19.487 11.746 ( 1.378 -8.655 17.437) 19.515 12.163 ( 21.906 5.349 18.655) 29.266 14.305 ( -1.837 -3.084 -0.104) 3.591 14.463 ( 5.206 1.208 2.911) 6.086 14.746 ( -12.262 13.926 17.695) 25.640 16.449 ( 10.983 -14.222 -13.133) 22.257 ======================= Grid point 404 (106/195) ======================= q-point: ( 0.56 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.523 ( -9.745 0.212 -5.647) 11.265 4.672 ( -1.389 3.315 -3.867) 5.279 6.151 ( -12.332 5.698 -13.027) 18.822 11.765 ( 9.464 -4.971 10.130) 14.727 12.211 ( 17.238 -0.958 24.850) 30.259 14.284 ( -0.886 -2.237 -0.225) 2.417 14.451 ( 4.995 0.852 3.864) 6.372 15.182 ( -4.932 7.177 11.394) 14.341 16.059 ( 4.967 -7.612 -9.782) 13.353 ======================= Grid point 405 (107/195) ======================= q-point: (-0.39 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.392 ( 0.692 -2.067 -17.463) 17.598 4.754 ( -5.238 0.434 1.400) 5.439 6.181 ( -11.112 0.653 -11.858) 16.264 11.665 ( 14.800 -1.752 4.453) 15.554 12.298 ( 14.072 -6.474 27.866) 31.882 14.274 ( -0.803 -0.629 -0.261) 1.053 14.459 ( 4.022 1.019 4.378) 6.032 15.074 ( 14.299 -13.333 -8.499) 21.318 16.141 ( -11.958 11.778 7.016) 18.192 ======================= Grid point 406 (108/195) ======================= q-point: (-0.33 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.117 ( 2.766 -3.394 -21.094) 21.544 4.782 ( -0.424 -4.148 0.891) 4.264 6.141 ( -7.357 -4.520 -10.248) 13.401 11.509 ( 15.667 0.018 1.012) 15.700 12.358 ( 14.234 -10.255 27.145) 32.321 14.275 ( -0.701 -0.661 -1.702) 1.956 14.438 ( 9.224 -2.412 -3.357) 10.108 14.621 ( 10.956 -11.879 -4.599) 16.802 16.546 ( -12.832 14.316 8.905) 21.187 ======================= Grid point 407 (109/195) ======================= q-point: (-0.28 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.780 ( 4.711 -4.977 -21.647) 22.706 4.682 ( 4.516 -10.330 0.019) 11.274 6.003 ( -0.374 -8.837 -8.436) 12.223 11.340 ( 14.586 1.229 -1.258) 14.692 12.348 ( 15.828 -13.439 24.513) 32.125 13.928 ( 15.920 -15.078 -17.119) 27.819 14.337 ( 0.330 2.589 0.283) 2.625 14.566 ( 1.768 -1.169 5.088) 5.511 16.929 ( -10.393 13.128 6.769) 18.060 ======================= Grid point 408 (110/195) ======================= q-point: (-0.22 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 7.578 -7.185 -18.950) 21.637 4.440 ( 8.501 -18.080 -0.911) 20.000 5.749 ( 9.813 -11.670 -6.180) 16.452 11.178 ( 13.212 2.019 -2.331) 13.567 12.242 ( 18.128 -16.497 20.259) 31.800 13.382 ( 14.754 -13.902 -17.033) 26.478 14.377 ( -0.701 3.007 0.293) 3.101 14.589 ( 1.383 -1.070 3.805) 4.187 17.232 ( -7.124 11.171 4.159) 13.887 ======================= Grid point 409 (111/195) ======================= q-point: (-0.17 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.016 ( 11.653 -10.039 -12.188) 19.624 4.056 ( 11.571 -26.549 -1.279) 28.989 5.369 ( 22.229 -13.054 -3.383) 25.999 11.032 ( 12.473 2.399 -1.948) 12.850 12.004 ( 20.755 -18.778 11.789) 30.371 12.915 ( 11.160 -11.845 -11.440) 19.893 14.422 ( -0.738 2.751 0.115) 2.851 14.592 ( 1.350 -1.426 1.905) 2.736 17.442 ( -3.607 8.913 1.851) 9.792 ======================= Grid point 410 (112/195) ======================= q-point: (-0.11 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 16.386 -12.822 -0.000) 20.807 3.549 ( 14.414 -34.065 0.000) 36.989 4.867 ( 35.162 -13.646 -0.000) 37.717 10.905 ( 12.638 2.568 -0.000) 12.896 11.613 ( 21.478 -17.738 -0.000) 27.856 12.611 ( 7.552 -11.523 0.000) 13.777 14.457 ( -0.380 2.195 -0.000) 2.228 14.570 ( 1.300 -1.530 0.000) 2.007 17.563 ( -0.389 6.508 -0.000) 6.520 ======================= Grid point 417 (113/195) ======================= q-point: ( 0.28 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 0.000 5.866 15.384) 16.465 3.091 ( 0.000 28.051 13.943) 31.325 5.378 ( 0.000 2.136 18.707) 18.828 11.498 ( 0.000 -11.266 21.182) 23.992 11.786 ( 0.000 10.057 21.499) 23.735 12.553 ( 0.000 12.672 15.103) 19.715 14.520 ( -0.000 -2.280 0.827) 2.425 14.564 ( 0.000 1.312 1.205) 1.782 17.742 ( -0.000 -6.819 -0.295) 6.825 ======================= Grid point 418 (114/195) ======================= q-point: ( 0.33 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( -11.178 5.998 11.058) 16.829 3.589 ( -3.797 30.398 9.493) 32.071 5.550 ( -1.266 3.070 5.232) 6.197 11.627 ( -2.663 -11.643 21.868) 24.917 12.104 ( 9.529 13.064 20.021) 25.735 12.946 ( -9.698 12.449 17.760) 23.758 14.499 ( -0.401 -3.432 0.782) 3.543 14.588 ( 1.577 1.663 1.471) 2.723 17.604 ( 3.244 -9.934 -3.723) 11.093 ======================= Grid point 419 (115/195) ======================= q-point: ( 0.39 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( -17.477 5.431 7.298) 19.703 4.059 ( -4.833 26.728 5.490) 27.710 5.611 ( -3.209 5.107 -6.496) 8.864 11.790 ( -3.885 -11.578 22.948) 25.996 12.326 ( 16.028 12.801 18.759) 27.797 13.440 ( -14.358 12.986 18.026) 26.452 14.470 ( -0.530 -4.248 1.001) 4.396 14.598 ( 3.264 1.542 2.068) 4.161 17.358 ( 6.173 -12.345 -7.479) 15.698 ======================= Grid point 420 (116/195) ======================= q-point: ( 0.44 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.773 ( -20.167 4.681 4.509) 21.188 4.408 ( -3.062 18.662 1.003) 18.938 5.617 ( -6.415 8.734 -14.491) 18.095 11.963 ( -2.879 -11.413 22.616) 25.495 12.470 ( 19.470 10.369 19.467) 29.421 13.959 ( -15.271 13.202 15.140) 25.233 14.444 ( -0.398 -3.449 2.035) 4.024 14.601 ( 4.053 1.014 3.913) 5.725 17.014 ( 8.741 -14.124 -11.033) 19.940 ======================= Grid point 421 (117/195) ======================= q-point: ( 0.50 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.092 ( -20.110 3.482 2.014) 20.508 4.558 ( 0.337 9.505 -5.616) 11.045 5.654 ( -10.315 12.260 -16.146) 22.747 12.084 ( 2.593 -9.683 17.920) 20.533 12.586 ( 18.664 5.341 24.349) 31.141 14.297 ( -6.276 -0.515 2.055) 6.624 14.498 ( 1.915 6.138 3.480) 7.311 14.704 ( -6.394 5.955 14.707) 17.107 16.589 ( 10.697 -15.168 -13.897) 23.186 ======================= Grid point 422 (118/195) ======================= q-point: ( 0.56 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.313 ( -13.909 0.015 -6.776) 15.472 4.544 ( -1.186 6.038 -6.189) 8.727 5.757 ( -12.585 11.286 -13.235) 21.469 12.077 ( 11.072 -6.583 11.018) 16.950 12.731 ( 14.837 -1.566 30.236) 33.716 14.302 ( -2.241 -4.248 -0.090) 4.803 14.528 ( 5.625 3.547 2.729) 7.188 15.128 ( -11.054 11.080 14.447) 21.299 16.130 ( 9.837 -13.410 -14.477) 22.049 ======================= Grid point 423 (119/195) ======================= q-point: (-0.39 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.197 ( -1.095 -1.741 -19.677) 19.784 4.664 ( -8.739 3.703 1.148) 9.560 5.875 ( -12.822 6.450 -10.121) 17.563 11.948 ( 16.430 -4.803 6.227) 18.215 12.882 ( 13.386 -7.114 32.012) 35.420 14.278 ( -1.650 -3.117 -0.227) 3.534 14.536 ( 5.354 2.848 3.217) 6.864 15.264 ( 8.981 -9.355 -6.093) 14.328 15.954 ( -8.852 7.628 1.875) 11.834 ======================= Grid point 424 (120/195) ======================= q-point: (-0.33 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.931 ( 1.534 -2.484 -20.793) 20.997 4.784 ( -5.173 0.177 1.104) 5.293 5.953 ( -11.151 0.561 -7.629) 13.523 11.750 ( 18.211 -3.665 2.940) 18.807 12.979 ( 14.113 -11.268 30.396) 35.356 14.263 ( -1.556 -2.282 -0.961) 2.924 14.520 ( 7.859 0.777 -0.881) 7.946 14.828 ( 12.856 -14.371 -10.623) 22.015 16.316 ( -13.891 14.916 7.047) 21.566 ======================= Grid point 425 (121/195) ======================= q-point: (-0.28 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.647 ( 3.267 -3.662 -17.417) 18.095 4.799 ( -0.096 -4.845 0.567) 4.879 5.960 ( -6.874 -4.768 -5.343) 9.927 11.529 ( 17.609 -2.274 0.664) 17.768 12.989 ( 15.723 -14.629 26.897) 34.419 14.072 ( 12.820 -14.156 -16.550) 25.272 14.331 ( 3.604 0.966 -1.301) 3.951 14.653 ( 2.457 -1.648 2.832) 4.095 16.707 ( -12.214 14.649 4.909) 19.695 ======================= Grid point 426 (122/195) ======================= q-point: (-0.22 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 5.537 -5.498 -10.295) 12.918 4.683 ( 4.582 -11.679 0.038) 12.545 5.873 ( 0.563 -8.706 -2.859) 9.181 11.321 ( 15.767 -0.584 -0.411) 15.783 12.887 ( 17.996 -18.251 20.320) 32.708 13.522 ( 15.815 -13.852 -16.982) 27.026 14.342 ( -0.338 2.456 0.123) 2.482 14.651 ( 1.573 -0.824 2.028) 2.695 17.034 ( -9.519 13.272 2.292) 16.493 ======================= Grid point 427 (123/195) ======================= q-point: (-0.17 0.22 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 8.539 -7.859 -0.000) 11.606 4.430 ( 8.360 -19.496 0.000) 21.213 5.679 ( 10.763 -11.239 0.000) 15.561 11.151 ( 13.780 1.063 -0.000) 13.821 12.561 ( 20.896 -21.158 0.000) 29.737 13.104 ( 13.131 -11.026 -0.000) 17.146 14.381 ( -0.875 2.804 -0.000) 2.937 14.635 ( 1.406 -1.213 -0.000) 1.857 17.279 ( -6.508 11.342 -0.000) 13.076 ======================= Grid point 436 (124/195) ======================= q-point: ( 0.33 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 0.000 3.608 10.386) 10.995 3.358 ( 0.000 24.262 9.519) 26.063 5.519 ( -0.000 1.229 -5.622) 5.755 11.990 ( 0.000 -10.258 21.181) 23.534 12.246 ( 0.000 9.833 18.293) 20.768 13.004 ( 0.000 9.032 23.973) 25.618 14.544 ( -0.000 -2.724 1.263) 3.002 14.595 ( 0.000 1.544 1.618) 2.237 17.671 ( -0.000 -7.667 -6.141) 9.823 ======================= Grid point 437 (125/195) ======================= q-point: ( 0.39 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( -10.226 3.629 7.257) 13.054 3.764 ( -2.685 27.226 5.858) 27.978 5.423 ( -1.001 2.420 -15.039) 15.265 12.137 ( -2.816 -9.983 21.652) 24.008 12.529 ( 7.921 12.613 16.942) 22.558 13.420 ( -6.995 8.415 23.285) 25.728 14.524 ( -0.494 -3.820 1.440) 4.113 14.630 ( 1.492 2.070 2.351) 3.470 17.453 ( 3.610 -10.862 -9.687) 14.995 ======================= Grid point 438 (126/195) ======================= q-point: ( 0.44 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.565 ( -16.847 3.185 4.462) 17.717 4.141 ( -2.775 23.845 1.723) 24.068 5.279 ( -3.218 5.565 -20.713) 21.687 12.303 ( -1.971 -8.906 20.192) 22.157 12.757 ( 11.587 11.470 19.240) 25.219 13.864 ( -10.277 8.850 18.569) 22.994 14.503 ( -0.527 -3.935 1.832) 4.373 14.668 ( 2.221 2.082 4.351) 5.310 17.125 ( 6.681 -13.197 -13.006) 19.696 ======================= Grid point 439 (127/195) ======================= q-point: ( 0.50 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.846 ( -20.080 2.220 1.515) 20.259 4.362 ( 0.496 14.221 -5.398) 15.219 5.204 ( -7.835 12.508 -18.893) 23.974 12.410 ( 4.170 -6.579 15.170) 17.053 12.987 ( 10.332 6.232 25.701) 28.392 14.227 ( -8.285 5.028 8.100) 12.631 14.503 ( 0.707 0.778 2.684) 2.882 14.760 ( -1.855 2.782 10.187) 10.722 16.708 ( 9.115 -14.720 -15.715) 23.382 ======================= Grid point 440 (128/195) ======================= q-point: ( 0.56 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.059 ( -16.411 -0.820 -7.570) 18.091 4.373 ( -0.519 8.154 -7.372) 11.005 5.318 ( -11.556 16.065 -11.560) 22.918 12.397 ( 11.431 -5.011 9.953) 15.963 13.243 ( 8.853 -0.302 31.317) 32.546 14.324 ( -3.499 -4.430 0.994) 5.732 14.553 ( 4.526 6.439 1.920) 8.101 15.042 ( -10.261 8.171 12.746) 18.290 16.234 ( 10.304 -14.927 -16.883) 24.779 ======================= Grid point 441 (129/195) ======================= q-point: (-0.39 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( -3.147 -1.942 -18.927) 19.284 4.505 ( -10.733 5.897 0.514) 12.257 5.519 ( -12.698 12.392 -7.348) 19.204 12.269 ( 16.519 -5.009 6.152) 18.325 13.471 ( 9.822 -6.244 32.891) 34.889 14.303 ( -2.269 -5.088 0.219) 5.575 14.583 ( 5.838 5.528 1.883) 8.258 15.307 ( -2.100 0.554 -2.646) 3.423 15.852 ( 0.596 -3.678 -6.488) 7.482 ======================= Grid point 443 (130/195) ======================= q-point: (-0.33 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 0.277 -2.061 -16.756) 16.885 4.689 ( -9.465 3.457 0.833) 10.111 5.705 ( -12.635 6.410 -4.792) 14.956 12.056 ( 19.234 -5.288 3.217) 20.205 13.612 ( 11.990 -11.197 30.620) 34.738 14.273 ( -1.685 -4.203 -0.344) 4.541 14.578 ( 7.573 3.234 -0.538) 8.252 14.974 ( 10.860 -13.042 -16.072) 23.373 16.061 ( -13.507 13.247 4.979) 19.563 ======================= Grid point 444 (131/195) ======================= q-point: (-0.28 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.555 ( 1.900 -2.692 -9.705) 10.249 4.802 ( -5.027 0.083 0.410) 5.044 5.838 ( -10.913 0.291 -2.500) 11.200 11.797 ( 19.697 -4.766 1.053) 20.293 13.638 ( 14.253 -14.906 26.014) 33.198 14.156 ( 6.218 -11.387 -12.983) 18.354 14.370 ( 9.398 -1.421 -5.717) 11.092 14.718 ( 2.870 -1.712 -0.499) 3.379 16.431 ( -13.634 15.058 2.690) 20.491 ======================= Grid point 445 (132/195) ======================= q-point: (-0.22 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( 3.544 -3.878 0.000) 5.254 4.806 ( 0.010 -5.082 0.000) 5.082 5.899 ( -6.628 -4.871 0.000) 8.226 11.537 ( 18.274 -3.084 -0.000) 18.532 13.471 ( 16.902 -19.540 0.000) 25.836 13.706 ( 14.858 -12.438 -0.000) 19.377 14.321 ( 1.038 1.588 -0.000) 1.897 14.689 ( 1.850 -0.399 -0.000) 1.892 16.764 ( -11.857 14.646 -0.000) 18.844 ======================= Grid point 456 (133/195) ======================= q-point: ( 0.39 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( 0.000 1.995 6.580) 6.876 3.533 ( 0.000 21.539 5.989) 22.356 5.185 ( -0.000 1.195 -21.743) 21.776 12.430 ( 0.000 -5.368 16.656) 17.500 12.609 ( 0.000 9.611 13.192) 16.322 13.630 ( 0.000 2.990 30.212) 30.360 14.579 ( -0.000 -2.941 1.755) 3.425 14.641 ( 0.000 2.157 2.446) 3.261 17.452 ( -0.000 -7.748 -13.089) 15.210 ======================= Grid point 457 (134/195) ======================= q-point: ( 0.44 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( -9.858 1.719 4.082) 10.807 3.863 ( -1.263 24.351 2.953) 24.562 4.942 ( -1.218 3.100 -24.912) 25.133 12.569 ( -0.073 -3.860 15.302) 15.782 12.871 ( 0.630 12.262 12.785) 17.726 13.997 ( -1.732 1.355 26.582) 26.672 14.563 ( -0.508 -3.840 1.861) 4.297 14.704 ( 0.681 3.152 4.448) 5.494 17.156 ( 3.594 -10.745 -16.252) 19.812 ======================= Grid point 458 (135/195) ======================= q-point: ( 0.50 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.630 ( -16.675 0.665 0.857) 16.710 4.132 ( 1.016 18.679 -2.871) 18.926 4.770 ( -5.261 10.099 -20.804) 23.716 12.664 ( 5.055 -1.890 11.400) 12.613 13.188 ( -2.775 11.168 17.038) 20.560 14.277 ( -0.576 0.034 17.097) 17.106 14.549 ( 0.093 -2.660 2.144) 3.418 14.818 ( -1.343 3.190 9.337) 9.958 16.761 ( 6.481 -12.834 -18.701) 23.589 ======================= Grid point 459 (136/195) ======================= q-point: ( 0.56 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.798 ( -16.587 -2.085 -7.232) 18.215 4.188 ( 0.877 9.813 -6.999) 12.085 4.872 ( -10.046 19.140 -9.099) 23.453 12.664 ( 10.570 -1.613 7.641) 13.142 13.564 ( -4.147 7.388 21.987) 23.563 14.383 ( 0.458 -4.489 6.762) 8.129 14.562 ( 3.291 3.190 2.882) 5.414 15.022 ( -5.444 3.397 11.561) 13.223 16.300 ( 8.295 -13.777 -19.626) 25.374 ======================= Grid point 460 (137/195) ======================= q-point: ( 0.61 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.751 ( -5.582 -2.709 -14.496) 15.769 4.308 ( -10.174 7.299 -0.255) 12.524 5.140 ( -11.509 17.615 -4.510) 21.519 12.561 ( 15.058 -2.925 4.634) 16.024 13.920 ( -1.835 0.544 24.657) 24.732 14.368 ( 0.721 -6.118 4.055) 7.375 14.594 ( 5.782 6.181 1.867) 8.667 15.214 ( -4.422 1.773 0.306) 4.774 15.864 ( 5.093 -9.695 -13.124) 17.093 ======================= Grid point 461 (138/195) ======================= q-point: (-0.33 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.616 ( -1.221 -2.147 -9.242) 9.566 4.518 ( -12.183 5.433 0.391) 13.346 5.413 ( -12.387 12.456 -2.203) 17.704 12.363 ( 18.362 -4.622 2.050) 19.045 14.140 ( 1.127 -8.206 19.313) 21.014 14.343 ( 3.669 -5.077 7.181) 9.529 14.602 ( 7.203 5.647 -0.996) 9.206 15.005 ( 7.463 -9.958 -17.649) 21.595 15.843 ( -9.798 7.329 1.764) 12.362 ======================= Grid point 462 (139/195) ======================= q-point: (-0.28 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.540 ( 0.586 -2.164 0.000) 2.242 4.699 ( -9.524 3.410 0.000) 10.117 5.651 ( -12.482 6.287 0.000) 13.976 12.093 ( 20.022 -5.514 -0.000) 20.768 14.156 ( 1.147 -12.750 0.000) 12.802 14.228 ( 11.785 -9.903 -0.000) 15.393 14.453 ( 12.176 -1.305 -0.000) 12.246 14.757 ( 3.091 -2.227 -0.000) 3.810 16.123 ( -13.655 13.425 0.000) 19.149 ======================= Grid point 475 (140/195) ======================= q-point: ( 0.44 0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( 0.000 0.537 3.464) 3.506 3.639 ( 0.000 19.470 3.434) 19.771 4.614 ( -0.000 1.803 -26.105) 26.168 12.739 ( 0.000 -0.009 10.295) 10.295 12.848 ( 0.000 9.398 7.821) 12.227 14.341 ( 0.000 -3.456 29.836) 30.036 14.621 ( -0.000 -3.050 1.844) 3.564 14.720 ( 0.000 4.189 5.747) 7.111 17.074 ( -0.000 -7.273 -19.840) 21.131 ======================= Grid point 476 (141/195) ======================= q-point: ( 0.50 0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.483 ( -9.601 -0.732 0.358) 9.635 3.903 ( 1.217 20.889 0.481) 20.930 4.387 ( -2.884 6.289 -21.015) 22.124 12.830 ( 4.961 2.003 7.816) 9.471 13.106 ( -8.133 12.574 7.623) 16.803 14.540 ( 3.348 -3.993 14.956) 15.838 14.610 ( -0.430 -3.220 3.086) 4.481 14.900 ( -1.201 2.717 16.798) 17.059 16.714 ( 3.275 -9.885 -22.141) 24.468 ======================= Grid point 477 (142/195) ======================= q-point: ( 0.56 0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.579 ( -13.934 -3.346 -5.273) 15.270 4.018 ( 3.064 11.356 -5.117) 12.827 4.450 ( -8.783 19.460 -6.779) 22.401 12.846 ( 9.072 1.992 4.892) 10.498 13.481 ( -13.475 14.349 8.212) 21.328 14.545 ( 1.552 -5.086 3.493) 6.362 14.645 ( 3.961 0.355 7.411) 8.411 15.137 ( -0.906 -1.447 19.054) 19.130 16.280 ( 5.457 -11.336 -22.807) 26.046 ======================= Grid point 478 (143/195) ======================= q-point: ( 0.61 0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.584 ( -8.303 -3.917 -7.189) 11.660 4.112 ( -6.425 8.528 -0.814) 10.708 4.755 ( -10.059 21.126 -2.093) 23.492 12.776 ( 12.632 0.187 2.376) 12.855 13.894 ( -15.075 12.403 6.535) 20.586 14.505 ( 1.927 -3.471 2.287) 4.582 14.678 ( 5.870 1.334 6.160) 8.613 15.273 ( 2.610 -6.026 10.082) 12.032 15.856 ( 3.941 -9.311 -16.464) 19.321 ======================= Grid point 479 (144/195) ======================= q-point: (-0.33 0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.564 ( -3.595 -2.796 0.000) 4.554 4.308 ( -11.887 6.813 0.000) 13.701 5.090 ( -11.294 17.738 -0.000) 21.028 12.614 ( 15.917 -2.401 -0.000) 16.097 14.185 ( -11.529 1.445 0.000) 11.619 14.494 ( 2.559 2.843 -0.000) 3.825 14.659 ( 8.001 0.846 -0.000) 8.046 15.106 ( 9.198 -12.540 0.000) 15.551 15.725 ( -4.270 -0.279 0.000) 4.279 ======================= Grid point 494 (145/195) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.445 ( -0.000 -1.846 0.231) 1.860 3.698 ( 0.000 18.326 1.867) 18.421 4.092 ( -0.000 3.540 -17.341) 17.699 12.908 ( 0.000 3.502 4.702) 5.863 12.974 ( 0.000 9.167 3.411) 9.781 14.657 ( -0.000 -3.211 1.231) 3.439 14.692 ( 0.000 -0.196 3.495) 3.501 15.173 ( 0.000 -1.374 30.241) 30.272 16.555 ( -0.000 -6.420 -25.103) 25.911 ======================= Grid point 495 (146/195) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.449 ( -8.303 -4.157 -2.274) 9.560 3.885 ( 5.664 14.414 -1.479) 15.557 4.083 ( -8.056 14.756 -5.202) 17.599 12.942 ( 7.471 4.573 2.306) 9.058 13.220 ( -12.178 13.249 2.435) 18.160 14.623 ( 0.253 -4.194 0.673) 4.255 14.725 ( 1.593 1.537 2.396) 3.262 15.458 ( 1.473 -4.959 26.318) 26.822 16.164 ( 2.564 -8.348 -24.606) 26.110 ======================= Grid point 496 (147/195) ======================= q-point: (-0.39 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.488 ( -10.328 -4.910 0.000) 11.436 3.962 ( 0.096 9.868 -0.000) 9.868 4.386 ( -8.963 21.813 -0.000) 23.582 12.900 ( 10.018 3.018 -0.000) 10.462 13.572 ( -16.236 15.628 0.000) 22.536 14.572 ( 0.865 -4.193 0.000) 4.281 14.739 ( 2.909 2.196 -0.000) 3.645 15.541 ( 5.297 -9.036 0.000) 10.475 15.843 ( 2.230 -7.901 0.000) 8.209 ======================= Grid point 515 (148/195) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 819 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.436 ( -0.000 -4.021 0.000) 4.021 3.725 ( 0.000 19.094 0.000) 19.094 3.886 ( 0.000 4.323 0.000) 4.323 12.961 ( 0.000 4.702 0.000) 4.702 13.012 ( 0.000 9.049 0.000) 9.049 14.671 ( -0.000 -3.247 0.000) 3.247 14.726 ( 0.000 1.406 0.000) 1.406 15.746 ( -0.000 -4.150 -0.000) 4.150 16.048 ( -0.000 -5.539 0.000) 5.539 ======================= Grid point 754 (149/195) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( 0.000 8.475 12.045) 14.728 3.823 ( 0.000 32.095 9.887) 33.584 5.470 ( 0.000 6.358 15.938) 17.159 11.262 ( 0.000 -8.208 18.538) 20.274 12.109 ( 0.000 17.621 21.272) 27.622 12.845 ( 0.000 12.079 13.437) 18.068 14.453 ( -0.000 -3.317 0.058) 3.317 14.601 ( 0.000 1.704 1.404) 2.208 17.535 ( -0.000 -10.633 -2.512) 10.925 ======================= Grid point 755 (150/195) ======================= q-point: ( 0.39 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( -10.805 6.676 8.138) 15.084 4.260 ( -1.368 25.374 6.625) 26.261 5.669 ( -2.253 7.561 3.105) 8.478 11.402 ( -1.502 -7.257 19.811) 21.152 12.466 ( 14.310 17.854 19.259) 29.907 13.228 ( -12.780 12.230 16.108) 23.924 14.414 ( -0.085 -3.705 0.118) 3.708 14.626 ( 1.948 1.464 1.680) 2.959 17.336 ( 2.598 -12.907 -6.027) 14.480 ======================= Grid point 756 (151/195) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2920 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( -17.758 4.841 4.993) 19.071 4.568 ( -0.802 16.224 2.863) 16.494 5.779 ( -4.955 9.116 -7.078) 12.560 11.579 ( -1.309 -6.239 21.363) 22.294 12.649 ( 22.047 14.891 17.469) 31.828 13.747 ( -17.107 13.867 16.340) 27.422 14.379 ( -0.256 -3.284 1.135) 3.484 14.629 ( 3.792 1.027 2.239) 4.522 17.044 ( 5.256 -14.574 -9.560) 18.205 ======================= Grid point 757 (152/195) ======================= q-point: ( 0.50 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.864 ( -20.975 3.403 2.640) 21.413 4.707 ( 0.555 7.525 -2.472) 7.940 5.842 ( -7.792 9.147 -12.587) 17.401 11.768 ( 0.723 -5.053 21.899) 22.486 12.720 ( 25.493 11.262 16.919) 32.604 14.202 ( -9.144 5.514 4.862) 11.732 14.447 ( -6.768 5.493 11.209) 14.199 14.627 ( 3.633 2.167 4.255) 6.000 16.669 ( 7.751 -15.617 -12.611) 21.518 ======================= Grid point 758 (153/195) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2920 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.153 ( -20.297 2.166 -0.130) 20.413 4.685 ( 1.222 1.981 -7.954) 8.288 5.882 ( -10.214 5.816 -13.525) 17.919 11.929 ( 5.140 -3.216 19.374) 20.301 12.725 ( 26.155 6.552 18.540) 32.722 14.254 ( -1.602 -1.021 -0.940) 2.119 14.573 ( 4.851 0.053 4.578) 6.670 14.961 ( -12.732 14.520 15.695) 24.885 16.237 ( 8.716 -14.986 -14.209) 22.415 ======================= Grid point 759 (154/195) ======================= q-point: (-0.39 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1467 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.312 ( -10.650 0.000 -10.650) 15.061 4.611 ( -4.261 0.000 -4.261) 6.026 5.896 ( -12.203 0.000 -12.203) 17.257 11.997 ( 12.518 0.000 12.518) 17.702 12.715 ( 22.903 0.000 22.903) 32.389 14.250 ( -1.127 0.000 -1.127) 1.594 14.569 ( 5.093 0.000 5.093) 7.202 15.295 ( 2.150 0.000 2.150) 3.041 15.936 ( -3.743 0.000 -3.743) 5.294 ======================= Grid point 774 (155/195) ======================= q-point: ( 0.39 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 0.000 5.361 8.020) 9.647 4.007 ( 0.000 29.047 6.247) 29.711 5.576 ( -0.000 4.152 -6.195) 7.457 11.744 ( 0.000 -10.113 23.038) 25.160 12.562 ( 0.000 17.203 17.927) 24.846 13.227 ( 0.000 9.937 19.647) 22.017 14.463 ( -0.000 -4.016 0.855) 4.106 14.638 ( 0.000 1.922 1.979) 2.759 17.430 ( -0.000 -12.931 -7.032) 14.720 ======================= Grid point 775 (156/195) ======================= q-point: ( 0.44 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.392 ( -10.125 4.157 5.052) 12.055 4.365 ( -0.872 22.419 2.589) 22.585 5.524 ( -1.924 6.904 -14.568) 16.236 11.917 ( -1.037 -8.443 24.333) 25.777 12.876 ( 13.406 16.972 16.386) 27.134 13.631 ( -11.368 10.006 18.566) 23.959 14.431 ( -0.401 -3.867 1.469) 4.156 14.675 ( 1.850 1.664 2.874) 3.801 17.151 ( 3.091 -14.994 -10.433) 18.526 ======================= Grid point 776 (157/195) ======================= q-point: ( 0.50 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.635 ( -17.178 2.913 2.389) 17.587 4.567 ( 0.343 11.931 -3.332) 12.393 5.478 ( -4.993 11.339 -17.092) 21.111 12.115 ( 0.643 -6.835 24.190) 25.145 13.044 ( 19.611 13.079 17.215) 29.189 14.077 ( -12.346 8.569 11.343) 18.828 14.447 ( -3.053 0.539 5.030) 5.909 14.705 ( 2.767 1.027 4.951) 5.764 16.783 ( 5.890 -16.223 -13.507) 21.916 ======================= Grid point 777 (158/195) ======================= q-point: ( 0.56 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.889 ( -20.107 1.668 -1.154) 20.209 4.559 ( 1.274 3.971 -10.193) 11.013 5.517 ( -7.984 12.185 -13.574) 19.912 12.273 ( 5.997 -4.729 20.423) 21.804 13.145 ( 20.271 7.270 20.805) 29.943 14.242 ( -2.857 -1.697 0.766) 3.410 14.633 ( 1.263 6.411 3.930) 7.625 14.854 ( -10.292 7.477 13.940) 18.872 16.345 ( 8.032 -16.423 -15.666) 24.076 ======================= Grid point 778 (159/195) ======================= q-point: ( 0.61 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.045 ( -13.876 -0.340 -11.311) 17.906 4.485 ( -4.276 2.191 -6.447) 8.040 5.601 ( -10.044 7.037 -9.894) 15.757 12.315 ( 14.193 -1.929 13.250) 19.512 13.235 ( 17.678 -0.264 25.795) 31.272 14.238 ( -1.478 -2.232 -0.345) 2.699 14.669 ( 5.611 2.744 3.745) 7.282 15.253 ( -9.906 8.351 7.617) 15.030 15.914 ( 4.887 -10.764 -12.597) 17.275 ======================= Grid point 779 (160/195) ======================= q-point: (-0.33 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.927 ( -2.826 -1.739 -19.465) 19.746 4.585 ( -11.363 1.291 0.435) 11.445 5.669 ( -11.946 -0.110 -7.350) 14.027 12.214 ( 20.904 0.200 6.674) 21.944 13.313 ( 15.353 -7.315 27.854) 32.635 14.229 ( -1.176 -1.171 -0.618) 1.771 14.672 ( 5.929 1.900 3.523) 7.153 15.125 ( 11.249 -13.319 -14.556) 22.712 15.992 ( -13.967 13.206 5.886) 20.103 ======================= Grid point 780 (161/195) ======================= q-point: (-0.28 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.697 ( 0.864 -2.493 -16.964) 17.168 4.710 ( -7.962 -1.864 0.864) 8.223 5.706 ( -13.441 -6.208 -5.089) 15.656 12.015 ( 23.829 1.548 2.435) 24.003 13.339 ( 14.800 -12.526 26.179) 32.577 14.199 ( 1.201 -2.832 -4.188) 5.197 14.566 ( 12.929 -6.580 -10.075) 17.662 14.736 ( 5.449 -4.066 -1.106) 6.888 16.405 ( -14.351 16.255 5.394) 22.344 ======================= Grid point 781 (162/195) ======================= q-point: (-0.22 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.482 ( 3.094 -3.602 -9.881) 10.963 4.717 ( -1.786 -8.490 0.225) 8.679 5.723 ( -12.493 -8.882 -2.569) 15.542 11.780 ( 23.694 3.048 0.265) 23.891 13.272 ( 15.505 -17.012 20.696) 30.954 13.881 ( 14.543 -11.799 -15.992) 24.626 14.367 ( 3.065 1.412 -1.152) 3.565 14.700 ( 2.909 -0.569 1.870) 3.505 16.790 ( -12.031 16.082 2.732) 20.269 ======================= Grid point 782 (163/195) ======================= q-point: (-0.17 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 5.473 -5.118 -0.000) 7.493 4.559 ( 3.169 -17.523 0.000) 17.807 5.723 ( -6.769 -8.461 0.000) 10.836 11.564 ( 21.919 5.034 -0.000) 22.490 13.003 ( 17.383 -20.615 0.000) 26.966 13.454 ( 17.038 -10.072 -0.000) 19.792 14.376 ( 0.617 3.255 -0.000) 3.313 14.674 ( 2.157 -1.088 -0.000) 2.416 17.105 ( -9.076 14.926 -0.000) 17.468 ======================= Grid point 793 (164/195) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 0.000 3.047 4.746) 5.640 4.112 ( 0.000 25.688 3.004) 25.863 5.244 ( -0.000 4.536 -21.037) 21.520 12.277 ( 0.000 -7.373 22.510) 23.686 12.916 ( 0.000 16.704 12.829) 21.062 13.726 ( 0.000 5.188 23.542) 24.107 14.493 ( -0.000 -4.140 1.692) 4.472 14.698 ( 0.000 2.477 3.463) 4.258 17.203 ( -0.000 -13.641 -12.945) 18.805 ======================= Grid point 794 (165/195) ======================= q-point: ( 0.50 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.474 ( -9.749 2.043 1.944) 10.148 4.372 ( 0.298 16.679 -2.364) 16.848 5.089 ( -2.401 10.870 -20.811) 23.601 12.464 ( 0.956 -4.951 22.129) 22.696 13.206 ( 6.616 16.233 12.298) 21.414 14.061 ( -4.953 4.147 18.822) 19.899 14.479 ( -1.309 -2.701 2.551) 3.939 14.768 ( 0.976 2.157 5.511) 5.998 16.851 ( 3.215 -15.435 -15.821) 22.336 ======================= Grid point 795 (166/195) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2920 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.644 ( -16.237 0.674 -2.238) 16.404 4.399 ( 1.527 5.447 -10.832) 12.221 5.119 ( -5.792 17.599 -12.042) 22.097 12.614 ( 6.871 -2.461 17.990) 19.414 13.442 ( 7.670 10.515 17.177) 21.551 14.271 ( -0.534 -1.480 7.106) 7.278 14.574 ( -3.956 6.101 5.027) 8.840 14.876 ( -2.853 1.913 9.629) 10.223 16.423 ( 5.814 -16.215 -17.836) 24.796 ======================= Grid point 796 (167/195) ======================= q-point: ( 0.61 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.760 ( -14.635 -1.177 -10.674) 18.153 4.329 ( -3.245 3.471 -7.105) 8.548 5.282 ( -7.710 14.205 -6.885) 17.568 12.642 ( 14.922 -0.450 11.448) 18.813 13.666 ( 6.567 1.977 23.057) 24.056 14.278 ( 1.301 -3.844 3.334) 5.253 14.702 ( 3.328 6.934 2.435) 8.068 15.121 ( -10.775 5.744 7.655) 14.412 15.965 ( 6.286 -14.493 -16.704) 22.991 ======================= Grid point 797 (168/195) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2920 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.698 ( -5.858 -1.911 -14.947) 16.168 4.422 ( -11.803 3.035 -0.552) 12.200 5.440 ( -9.509 7.131 -4.421) 12.681 12.531 ( 21.130 0.140 5.930) 21.947 13.838 ( 6.762 -6.468 23.816) 25.588 14.261 ( 1.879 -2.965 4.020) 5.337 14.737 ( 6.077 4.744 1.927) 7.947 15.164 ( 3.921 -7.962 -15.172) 17.577 15.784 ( -9.457 5.232 1.043) 10.858 ======================= Grid point 798 (169/195) ======================= q-point: (-0.28 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.567 ( -1.258 -2.070 -9.359) 9.667 4.597 ( -12.476 1.597 0.374) 12.583 5.559 ( -11.593 -0.446 -2.337) 11.835 12.313 ( 24.467 0.150 2.120) 24.559 13.899 ( 7.078 -12.364 19.517) 24.164 14.239 ( 4.993 -3.765 2.659) 6.795 14.650 ( 11.632 -4.825 -11.282) 16.907 14.805 ( 4.918 -3.541 -5.152) 7.954 16.103 ( -15.066 14.606 2.808) 21.171 ======================= Grid point 799 (170/195) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.485 ( 1.172 -2.629 0.000) 2.879 4.720 ( -7.825 -1.828 0.000) 8.036 5.648 ( -13.356 -6.390 0.000) 14.806 12.042 ( 25.091 0.911 -0.000) 25.108 13.789 ( 9.431 -18.550 0.000) 20.810 14.028 ( 13.771 -7.824 -0.000) 15.838 14.403 ( 6.245 -1.546 -0.000) 6.433 14.749 ( 3.602 0.291 -0.000) 3.614 16.469 ( -14.181 16.348 -0.000) 21.641 ======================= Grid point 812 (171/195) ======================= q-point: ( 0.50 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.419 ( 0.000 0.832 1.239) 1.493 4.145 ( 0.000 20.425 -0.265) 20.427 4.711 ( -0.000 8.492 -22.909) 24.432 12.730 ( 0.000 -0.889 16.413) 16.437 13.146 ( 0.000 15.978 7.331) 17.579 14.282 ( 0.000 -1.295 23.923) 23.958 14.535 ( -0.000 -3.919 1.859) 4.337 14.810 ( 0.000 3.301 7.084) 7.815 16.836 ( -0.000 -13.173 -18.984) 23.106 ======================= Grid point 813 (172/195) ======================= q-point: ( 0.56 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.466 ( -9.017 -0.699 -3.056) 9.546 4.231 ( 1.608 6.451 -9.352) 11.474 4.714 ( -3.654 21.338 -9.846) 23.783 12.879 ( 6.678 1.839 13.487) 15.162 13.434 ( -5.133 15.183 7.584) 17.731 14.452 ( 4.472 -3.650 10.899) 12.333 14.565 ( -2.756 0.360 8.032) 8.500 14.945 ( -1.292 1.170 10.855) 10.994 16.430 ( 2.933 -14.558 -20.767) 25.530 ======================= Grid point 814 (173/195) ======================= q-point: ( 0.61 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.512 ( -12.382 -2.328 -8.192) 15.028 4.180 ( -1.501 4.299 -6.082) 7.598 4.944 ( -5.648 20.277 -4.120) 21.448 12.909 ( 14.414 3.095 7.996) 16.771 13.771 ( -9.390 9.568 9.967) 16.705 14.444 ( 4.581 -3.232 7.043) 9.001 14.693 ( 2.229 4.437 6.392) 8.094 15.104 ( -3.971 -1.208 9.862) 10.699 15.982 ( 4.180 -14.120 -19.836) 24.705 ======================= Grid point 815 (174/195) ======================= q-point: (-0.33 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( -8.663 -2.576 -7.592) 11.804 4.251 ( -8.790 4.040 -1.011) 9.727 5.184 ( -7.332 14.335 -1.983) 16.222 12.808 ( 19.752 2.281 3.437) 20.178 14.032 ( -8.239 -0.470 6.375) 10.427 14.472 ( 5.293 -0.553 12.148) 13.262 14.756 ( 5.859 5.578 2.921) 8.601 15.120 ( 2.234 -7.613 -7.928) 11.216 15.680 ( -4.122 -4.091 -5.741) 8.166 ======================= Grid point 817 (175/195) ======================= q-point: (-0.28 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.507 ( -4.265 -2.142 0.000) 4.773 4.419 ( -13.160 3.141 0.000) 13.529 5.390 ( -9.291 7.009 0.000) 11.638 12.597 ( 23.130 0.770 -0.000) 23.143 14.093 ( -4.567 -6.683 0.000) 8.095 14.496 ( 9.507 -4.154 -0.000) 10.375 14.721 ( 10.243 -1.144 -0.000) 10.306 14.845 ( 4.692 -5.879 0.000) 7.522 15.815 ( -13.097 8.843 0.000) 15.803 ======================= Grid point 832 (176/195) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.394 ( -0.000 -2.348 -3.170) 3.945 4.076 ( -0.000 7.600 -5.732) 9.519 4.336 ( -0.000 22.333 -7.778) 23.649 13.013 ( 0.000 5.186 8.193) 9.696 13.261 ( -0.000 15.092 2.968) 15.381 14.566 ( 0.000 -4.080 1.215) 4.257 14.691 ( 0.000 0.211 8.832) 8.834 15.126 ( -0.000 -2.625 22.116) 22.271 16.344 ( 0.000 -11.794 -23.647) 26.425 ======================= Grid point 833 (177/195) ======================= q-point: ( 0.61 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.359 ( -7.252 -3.461 -4.178) 9.057 4.064 ( 0.205 4.714 -3.666) 5.976 4.599 ( -3.571 24.531 -1.847) 24.858 13.076 ( 12.121 6.554 4.072) 14.368 13.552 ( -13.162 14.513 2.605) 19.765 14.533 ( 0.584 -2.687 0.889) 2.890 14.775 ( 2.275 2.852 4.930) 6.133 15.313 ( 0.870 -7.527 19.769) 21.172 15.926 ( 1.702 -12.106 -21.801) 24.995 ======================= Grid point 834 (178/195) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.392 ( -9.794 -3.354 0.000) 10.352 4.119 ( -3.892 4.711 -0.000) 6.111 4.900 ( -5.471 20.370 -0.000) 21.092 12.998 ( 16.939 5.014 -0.000) 17.666 13.880 ( -14.525 9.226 0.000) 17.207 14.524 ( 0.519 1.508 -0.000) 1.594 14.808 ( 4.660 3.921 -0.000) 6.090 15.287 ( 6.179 -12.972 0.000) 14.368 15.654 ( -2.180 -7.861 0.000) 8.158 ======================= Grid point 853 (179/195) ======================= q-point: (-0.39 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 819 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( -0.000 -4.190 0.000) 4.190 3.994 ( 0.000 4.638 0.000) 4.638 4.271 ( 0.000 26.378 0.000) 26.378 13.106 ( 0.000 7.540 0.000) 7.540 13.293 ( 0.000 14.628 0.000) 14.628 14.580 ( -0.000 -4.089 0.000) 4.089 14.776 ( 0.000 2.954 0.000) 2.954 15.603 ( -0.000 -8.404 -0.000) 8.404 15.870 ( -0.000 -9.682 0.000) 9.682 ======================= Grid point 1133 (180/195) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.420 ( 0.000 3.072 2.695) 4.086 4.571 ( 0.000 12.754 -2.478) 12.992 5.422 ( -0.000 10.811 -17.438) 20.518 12.122 ( 0.000 -5.621 25.868) 26.472 13.342 ( 0.000 19.787 11.901) 23.091 13.862 ( 0.000 6.662 18.353) 19.525 14.413 ( 0.000 -2.334 2.491) 3.414 14.742 ( 0.000 1.149 3.965) 4.128 16.851 ( -0.000 -16.562 -13.341) 21.267 ======================= Grid point 1134 (181/195) ======================= q-point: ( 0.56 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.521 ( -9.529 2.028 -0.060) 9.743 4.583 ( 0.621 3.454 -10.144) 10.734 5.396 ( -2.627 12.729 -13.654) 18.850 12.360 ( 1.804 -3.673 25.808) 26.130 13.578 ( 14.582 15.557 10.714) 23.863 14.160 ( -4.428 3.765 10.404) 11.918 14.491 ( -7.425 4.728 7.013) 11.254 14.795 ( 1.034 0.171 5.633) 5.730 16.474 ( 2.917 -17.005 -15.754) 23.364 ======================= Grid point 1135 (182/195) ======================= q-point: ( 0.61 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.664 ( -15.556 1.111 -4.618) 16.265 4.454 ( 0.122 0.227 -12.566) 12.569 5.432 ( -4.816 7.845 -9.391) 13.150 12.559 ( 6.972 -2.100 22.234) 23.396 13.661 ( 17.636 8.707 13.008) 23.580 14.236 ( 2.309 -0.672 3.162) 3.973 14.754 ( -0.638 5.178 4.450) 6.857 14.944 ( -13.030 6.754 10.488) 18.039 16.049 ( 5.088 -15.515 -16.550) 23.249 ======================= Grid point 1136 (183/195) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1467 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.746 ( -12.901 0.000 -12.901) 18.245 4.367 ( -5.642 0.000 -5.642) 7.979 5.452 ( -6.809 0.000 -6.809) 9.629 12.638 ( 14.880 0.000 14.880) 21.044 13.684 ( 16.274 0.000 16.274) 23.016 14.231 ( 2.438 0.000 2.438) 3.448 14.790 ( 4.117 0.000 4.117) 5.823 15.233 ( -5.024 0.000 -5.024) 7.105 15.748 ( -4.558 -0.000 -4.558) 6.446 ======================= Grid point 1153 (184/195) ======================= q-point: ( 0.56 0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1548 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -0.000 1.011 -1.354) 1.690 4.419 ( -0.000 4.669 -10.823) 11.788 5.052 ( -0.000 18.218 -12.287) 21.974 12.694 ( 0.000 -2.210 22.939) 23.045 13.541 ( -0.000 17.462 5.592) 18.336 14.287 ( -0.000 1.616 18.472) 18.543 14.478 ( 0.000 -0.044 3.087) 3.087 14.862 ( -0.000 1.128 6.593) 6.689 16.491 ( 0.000 -16.517 -18.107) 24.509 ======================= Grid point 1154 (185/195) ======================= q-point: ( 0.61 0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( -8.472 -0.068 -5.967) 10.362 4.307 ( 0.043 1.367 -11.320) 11.402 5.165 ( -2.524 15.327 -6.524) 16.848 12.898 ( 6.315 -0.347 19.789) 20.775 13.752 ( 1.232 11.539 4.688) 12.516 14.398 ( 8.861 -0.413 10.185) 13.506 14.648 ( -8.681 6.906 7.153) 13.199 14.954 ( -2.249 -0.360 7.620) 7.953 16.072 ( 2.554 -16.015 -19.064) 25.029 ======================= Grid point 1155 (186/195) ======================= q-point: ( 0.67 0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( -11.270 -0.822 -10.036) 15.113 4.243 ( -3.696 1.319 -5.034) 6.383 5.281 ( -4.482 7.950 -4.081) 9.997 12.966 ( 15.486 1.470 12.336) 19.853 13.893 ( -1.117 1.827 6.194) 6.554 14.403 ( 10.109 -0.648 12.059) 15.749 14.831 ( 0.972 5.432 2.709) 6.147 15.095 ( -8.007 0.657 0.616) 8.057 15.687 ( 0.113 -9.438 -13.130) 16.170 ======================= Grid point 1156 (187/195) ======================= q-point: (-0.28 0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( -7.831 -1.088 -8.025) 11.265 4.309 ( -10.284 1.161 -0.679) 10.371 5.352 ( -6.475 -0.361 -2.139) 6.828 12.865 ( 22.514 2.303 4.898) 23.155 13.947 ( -1.475 -5.985 4.841) 7.838 14.431 ( 10.617 -2.541 15.533) 18.985 14.826 ( 4.231 -4.180 -5.162) 7.876 14.953 ( 6.599 -3.072 -11.352) 13.485 15.751 ( -15.111 10.232 1.523) 18.313 ======================= Grid point 1157 (188/195) ======================= q-point: (-0.22 0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( -3.374 -1.400 0.000) 3.653 4.458 ( -13.509 0.282 0.000) 13.511 5.377 ( -9.190 -8.198 0.000) 12.316 12.638 ( 25.748 2.452 -0.000) 25.865 13.890 ( 0.675 -12.003 0.000) 12.022 14.364 ( 15.315 -5.505 -0.000) 16.274 14.556 ( 5.718 -6.676 0.000) 8.790 14.860 ( 6.004 1.308 -0.000) 6.145 16.111 ( -17.073 15.844 0.000) 23.292 ======================= Grid point 1172 (189/195) ======================= q-point: ( 0.61 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( -0.000 -1.674 -6.059) 6.286 4.173 ( -0.000 2.611 -8.005) 8.420 4.879 ( -0.000 21.357 -3.941) 21.718 13.121 ( 0.000 3.713 13.475) 13.977 13.615 ( -0.000 14.438 1.352) 14.501 14.512 ( -0.000 0.578 1.681) 1.778 14.706 ( 0.000 1.013 14.008) 14.045 15.058 ( -0.000 -3.091 11.912) 12.307 16.032 ( 0.000 -14.911 -21.456) 26.129 ======================= Grid point 1173 (190/195) ======================= q-point: ( 0.67 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 2916 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( -6.640 -1.898 -5.367) 8.746 4.144 ( -1.550 2.365 -3.012) 4.131 5.074 ( -2.400 15.368 -1.862) 15.665 13.214 ( 13.391 4.808 7.125) 15.913 13.814 ( -9.010 7.139 1.193) 11.557 14.553 ( 1.771 5.064 2.810) 6.056 14.852 ( 2.250 3.561 8.207) 9.225 15.129 ( -0.440 -7.964 7.966) 11.272 15.639 ( -0.335 -11.890 -16.492) 20.334 ======================= Grid point 1174 (191/195) ======================= q-point: (-0.28 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1539 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( -9.099 -1.498 0.000) 9.222 4.194 ( -5.631 1.894 0.000) 5.941 5.235 ( -4.386 7.795 -0.000) 8.944 13.107 ( 20.198 4.029 -0.000) 20.596 13.955 ( -7.522 -1.381 0.000) 7.647 14.635 ( 2.886 5.746 -0.000) 6.430 14.906 ( 5.714 1.396 -0.000) 5.882 14.973 ( 6.037 -11.353 0.000) 12.859 15.542 ( -10.131 -0.052 0.000) 10.131 ======================= Grid point 1191 (192/195) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 819 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( -0.000 -2.893 0.000) 2.893 4.086 ( 0.000 3.275 0.000) 3.275 4.837 ( 0.000 21.356 0.000) 21.356 13.281 ( 0.000 7.100 0.000) 7.100 13.625 ( 0.000 12.746 0.000) 12.746 14.529 ( 0.000 0.969 0.000) 0.969 14.862 ( 0.000 4.598 0.000) 4.598 15.364 ( -0.000 -12.275 -0.000) 12.275 15.626 ( -0.000 -11.044 0.000) 11.044 ======================= Grid point 1508 (193/195) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( -0.000 -0.279 -7.973) 7.978 4.209 ( -0.000 0.520 -6.858) 6.877 5.230 ( -0.000 8.283 -3.984) 9.191 13.161 ( 0.000 -0.394 18.600) 18.604 13.863 ( -0.000 6.889 -2.545) 7.345 14.638 ( -0.000 9.850 2.403) 10.139 14.722 ( 0.000 0.220 15.039) 15.040 14.996 ( -0.000 -2.320 4.982) 5.495 15.700 ( 0.000 -12.665 -18.068) 22.065 ======================= Grid point 1509 (194/195) ======================= q-point: (-0.28 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 1467 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( -6.105 0.000 -6.105) 8.634 4.172 ( -2.354 0.000 -2.354) 3.328 5.256 ( -2.054 0.000 -2.054) 2.905 13.272 ( 11.030 0.000 11.030) 15.599 13.885 ( -2.841 0.000 -2.841) 4.017 14.670 ( 8.602 0.000 8.602) 12.165 14.889 ( 1.561 -0.000 1.561) 2.207 15.020 ( -1.303 0.000 -1.303) 1.843 15.473 ( -7.132 -0.000 -7.132) 10.086 ======================= Grid point 1528 (195/195) ======================= q-point: (-0.28 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.84e-05 5.98e-04 Number of triplets: 819 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( -0.000 -1.021 0.000) 1.021 4.138 ( 0.000 1.169 0.000) 1.169 5.185 ( 0.000 8.107 0.000) 8.107 13.402 ( 0.000 2.970 0.000) 2.970 13.814 ( 0.000 3.580 0.000) 3.580 14.661 ( 0.000 9.329 0.000) 9.329 14.972 ( 0.000 4.049 0.000) 4.049 15.064 ( -0.000 -12.465 -0.000) 12.465 15.405 ( -0.000 -6.775 0.000) 6.775 =================== 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 3/52488 10.0 645.392 645.392 645.392 -0.000 0.000 0.000 3/52488 20.0 896.012 896.012 896.012 -0.000 0.000 0.000 3/52488 30.0 399.258 399.258 399.258 -0.000 0.000 0.000 3/52488 40.0 226.374 226.374 226.374 -0.000 0.000 0.000 3/52488 50.0 161.034 161.034 161.034 -0.000 0.000 0.000 3/52488 60.0 129.792 129.792 129.792 -0.000 0.000 0.000 3/52488 70.0 110.579 110.579 110.579 -0.000 0.000 0.000 3/52488 80.0 96.067 96.067 96.067 -0.000 0.000 0.000 3/52488 90.0 83.900 83.900 83.900 -0.000 0.000 0.000 3/52488 100.0 73.469 73.469 73.469 -0.000 0.000 0.000 3/52488 110.0 64.615 64.615 64.615 -0.000 0.000 0.000 3/52488 120.0 57.195 57.195 57.195 -0.000 0.000 0.000 3/52488 130.0 51.016 51.016 51.016 -0.000 0.000 0.000 3/52488 140.0 45.873 45.873 45.873 -0.000 0.000 0.000 3/52488 150.0 41.575 41.575 41.575 -0.000 0.000 0.000 3/52488 160.0 37.959 37.959 37.959 -0.000 0.000 0.000 3/52488 170.0 34.894 34.894 34.894 -0.000 0.000 0.000 3/52488 180.0 32.275 32.275 32.275 -0.000 0.000 0.000 3/52488 190.0 30.019 30.019 30.019 -0.000 0.000 0.000 3/52488 200.0 28.060 28.060 28.060 -0.000 0.000 0.000 3/52488 210.0 26.346 26.346 26.346 -0.000 0.000 0.000 3/52488 220.0 24.836 24.836 24.836 -0.000 0.000 0.000 3/52488 230.0 23.496 23.496 23.496 -0.000 0.000 0.000 3/52488 240.0 22.301 22.301 22.301 -0.000 0.000 0.000 3/52488 250.0 21.228 21.228 21.228 -0.000 0.000 0.000 3/52488 260.0 20.261 20.261 20.261 -0.000 0.000 0.000 3/52488 270.0 19.383 19.383 19.383 -0.000 0.000 0.000 3/52488 280.0 18.584 18.584 18.584 -0.000 0.000 0.000 3/52488 290.0 17.853 17.853 17.853 -0.000 0.000 0.000 3/52488 300.0 17.181 17.181 17.181 -0.000 0.000 0.000 3/52488 310.0 16.563 16.563 16.563 -0.000 0.000 0.000 3/52488 320.0 15.991 15.991 15.991 -0.000 0.000 0.000 3/52488 330.0 15.460 15.460 15.460 -0.000 0.000 0.000 3/52488 340.0 14.966 14.966 14.966 -0.000 0.000 0.000 3/52488 350.0 14.506 14.506 14.506 -0.000 0.000 0.000 3/52488 360.0 14.075 14.075 14.075 -0.000 0.000 0.000 3/52488 370.0 13.671 13.671 13.671 -0.000 0.000 0.000 3/52488 380.0 13.292 13.292 13.292 -0.000 0.000 0.000 3/52488 390.0 12.935 12.935 12.935 -0.000 0.000 0.000 3/52488 400.0 12.598 12.598 12.598 -0.000 0.000 0.000 3/52488 410.0 12.280 12.280 12.280 -0.000 0.000 0.000 3/52488 420.0 11.978 11.978 11.978 -0.000 0.000 0.000 3/52488 430.0 11.693 11.693 11.693 -0.000 0.000 0.000 3/52488 440.0 11.421 11.421 11.421 -0.000 0.000 0.000 3/52488 450.0 11.163 11.163 11.163 -0.000 0.000 0.000 3/52488 460.0 10.917 10.917 10.917 -0.000 0.000 0.000 3/52488 470.0 10.682 10.682 10.682 -0.000 0.000 0.000 3/52488 480.0 10.459 10.459 10.459 -0.000 0.000 0.000 3/52488 490.0 10.245 10.245 10.245 -0.000 0.000 0.000 3/52488 500.0 10.040 10.040 10.040 -0.000 0.000 0.000 3/52488 510.0 9.843 9.843 9.843 -0.000 0.000 0.000 3/52488 520.0 9.655 9.655 9.655 -0.000 0.000 0.000 3/52488 530.0 9.474 9.474 9.474 -0.000 0.000 0.000 3/52488 540.0 9.301 9.301 9.301 -0.000 0.000 0.000 3/52488 550.0 9.134 9.134 9.134 -0.000 0.000 0.000 3/52488 560.0 8.973 8.973 8.973 -0.000 0.000 0.000 3/52488 570.0 8.818 8.818 8.818 -0.000 0.000 0.000 3/52488 580.0 8.669 8.669 8.669 -0.000 0.000 0.000 3/52488 590.0 8.525 8.525 8.525 -0.000 0.000 0.000 3/52488 600.0 8.386 8.386 8.386 -0.000 0.000 0.000 3/52488 610.0 8.252 8.252 8.252 -0.000 0.000 0.000 3/52488 620.0 8.122 8.122 8.122 -0.000 0.000 0.000 3/52488 630.0 7.996 7.996 7.996 -0.000 0.000 0.000 3/52488 640.0 7.875 7.875 7.875 -0.000 0.000 0.000 3/52488 650.0 7.757 7.757 7.757 -0.000 0.000 0.000 3/52488 660.0 7.643 7.643 7.643 -0.000 0.000 0.000 3/52488 670.0 7.532 7.532 7.532 -0.000 0.000 0.000 3/52488 680.0 7.425 7.425 7.425 -0.000 0.000 0.000 3/52488 690.0 7.321 7.321 7.321 -0.000 0.000 0.000 3/52488 700.0 7.220 7.220 7.220 -0.000 0.000 0.000 3/52488 710.0 7.122 7.122 7.122 -0.000 0.000 0.000 3/52488 720.0 7.026 7.026 7.026 -0.000 0.000 0.000 3/52488 730.0 6.933 6.933 6.933 -0.000 0.000 0.000 3/52488 740.0 6.843 6.843 6.843 -0.000 0.000 0.000 3/52488 750.0 6.755 6.755 6.755 -0.000 0.000 0.000 3/52488 760.0 6.670 6.670 6.670 -0.000 0.000 0.000 3/52488 770.0 6.586 6.586 6.586 -0.000 0.000 0.000 3/52488 780.0 6.505 6.505 6.505 -0.000 0.000 0.000 3/52488 790.0 6.426 6.426 6.426 -0.000 0.000 0.000 3/52488 800.0 6.349 6.349 6.349 -0.000 0.000 0.000 3/52488 810.0 6.273 6.273 6.273 -0.000 0.000 0.000 3/52488 820.0 6.200 6.200 6.200 -0.000 0.000 0.000 3/52488 830.0 6.128 6.128 6.128 -0.000 0.000 0.000 3/52488 840.0 6.058 6.058 6.058 -0.000 0.000 0.000 3/52488 850.0 5.990 5.990 5.990 -0.000 0.000 0.000 3/52488 860.0 5.923 5.923 5.923 -0.000 0.000 0.000 3/52488 870.0 5.858 5.858 5.858 -0.000 0.000 0.000 3/52488 880.0 5.794 5.794 5.794 -0.000 0.000 0.000 3/52488 890.0 5.732 5.732 5.732 -0.000 0.000 0.000 3/52488 900.0 5.671 5.671 5.671 -0.000 0.000 0.000 3/52488 910.0 5.611 5.611 5.611 -0.000 0.000 0.000 3/52488 920.0 5.553 5.553 5.553 -0.000 0.000 0.000 3/52488 930.0 5.496 5.496 5.496 -0.000 0.000 0.000 3/52488 940.0 5.440 5.440 5.440 -0.000 0.000 0.000 3/52488 950.0 5.385 5.385 5.385 -0.000 0.000 0.000 3/52488 960.0 5.331 5.331 5.331 -0.000 0.000 0.000 3/52488 970.0 5.279 5.279 5.279 -0.000 0.000 0.000 3/52488 980.0 5.227 5.227 5.227 -0.000 0.000 0.000 3/52488 990.0 5.177 5.177 5.177 -0.000 0.000 0.000 3/52488 1000.0 5.127 5.127 5.127 -0.000 0.000 0.000 3/52488 Thermal conductivity related properties were written into "kappa-m181818.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:28:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|