----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:30:34]------------------------- 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 2.479911684999999 2.479911684999999 b 2.479911684999999 0.000000000000000 2.479911684999999 c 2.479911684999999 2.479911684999999 0.000000000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *3 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.959823369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.959823369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.959823369999999 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 6 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 7 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 *9 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 3 10 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 3 11 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 3 12 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.919646739999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.919646739999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.919646739999997 Atomic positions (fractional): *1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 *33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 2 35 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 2 36 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 38 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 39 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 40 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 2 41 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 2 42 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 2 43 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 2 44 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 2 45 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 2 46 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 2 47 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 2 48 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 2 49 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 2 50 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 2 51 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 2 52 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 2 53 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 2 54 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 2 55 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 2 56 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 2 57 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 2 58 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 2 59 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 2 60 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 2 61 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 2 62 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 2 63 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 2 64 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 2 *65 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 3 66 N 0.62500000000000 0.37500000000000 0.37500000000000 14.007 > 3 67 N 0.12500000000000 0.87500000000000 0.37500000000000 14.007 > 3 68 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 3 69 N 0.12500000000000 0.37500000000000 0.87500000000000 14.007 > 3 70 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 3 71 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 3 72 N 0.62500000000000 0.87500000000000 0.87500000000000 14.007 > 3 73 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 3 74 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 > 3 75 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 > 3 76 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 3 77 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 > 3 78 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 3 79 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 3 80 N 0.62500000000000 0.62500000000000 0.62500000000000 14.007 > 3 81 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 3 82 N 0.87500000000000 0.37500000000000 0.12500000000000 14.007 > 3 83 N 0.37500000000000 0.87500000000000 0.12500000000000 14.007 > 3 84 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 3 85 N 0.37500000000000 0.37500000000000 0.62500000000000 14.007 > 3 86 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 3 87 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 3 88 N 0.87500000000000 0.87500000000000 0.62500000000000 14.007 > 3 89 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 3 90 N 0.87500000000000 0.12500000000000 0.37500000000000 14.007 > 3 91 N 0.37500000000000 0.62500000000000 0.37500000000000 14.007 > 3 92 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 3 93 N 0.37500000000000 0.12500000000000 0.87500000000000 14.007 > 3 94 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 3 95 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 3 96 N 0.87500000000000 0.62500000000000 0.87500000000000 14.007 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0423172 0.0000000 0.0000000 0.0000000 5.0423172 0.0000000 0.0000000 0.0000000 5.0423172 -------------------------- Born effective charges -------------------------- 1 Li 0.7824885 0.0000000 0.0000000 0.0000000 0.7824885 0.0000000 0.0000000 0.0000000 0.7824885 2 Mg 1.7074477 0.0000000 0.0000000 0.0000000 1.7074477 0.0000000 0.0000000 0.0000000 1.7074477 3 N -2.4899361 0.0000000 0.0000000 0.0000000 -2.4899361 0.0000000 0.0000000 0.0000000 -2.4899361 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-08 09:30:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:37]------------------------- 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 2.479911684999999 2.479911684999999 b 2.479911684999999 0.000000000000000 2.479911684999999 c 2.479911684999999 2.479911684999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.919646739999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.919646739999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.919646739999997 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 33 35 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 33 36 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 33 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 33 39 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 33 40 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 33 41 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 33 42 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 33 43 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 33 44 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 33 45 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 33 46 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 33 47 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 33 48 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 33 49 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 33 50 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 33 51 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 33 52 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 33 53 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 33 54 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 33 55 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 33 56 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 33 57 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 33 58 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 33 59 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 33 60 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 33 61 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 33 62 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 33 63 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 33 64 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 33 65 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 65 66 N 0.62500000000000 0.37500000000000 0.37500000000000 14.007 > 65 67 N 0.12500000000000 0.87500000000000 0.37500000000000 14.007 > 65 68 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 65 69 N 0.12500000000000 0.37500000000000 0.87500000000000 14.007 > 65 70 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 65 71 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 65 72 N 0.62500000000000 0.87500000000000 0.87500000000000 14.007 > 65 73 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 65 74 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 > 65 75 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 > 65 76 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 65 77 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 > 65 78 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 65 79 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 65 80 N 0.62500000000000 0.62500000000000 0.62500000000000 14.007 > 65 81 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 65 82 N 0.87500000000000 0.37500000000000 0.12500000000000 14.007 > 65 83 N 0.37500000000000 0.87500000000000 0.12500000000000 14.007 > 65 84 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 65 85 N 0.37500000000000 0.37500000000000 0.62500000000000 14.007 > 65 86 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 65 87 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 65 88 N 0.87500000000000 0.87500000000000 0.62500000000000 14.007 > 65 89 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 65 90 N 0.87500000000000 0.12500000000000 0.37500000000000 14.007 > 65 91 N 0.37500000000000 0.62500000000000 0.37500000000000 14.007 > 65 92 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 65 93 N 0.37500000000000 0.12500000000000 0.87500000000000 14.007 > 65 94 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 65 95 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 65 96 N 0.87500000000000 0.62500000000000 0.87500000000000 14.007 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0423172 0.0000000 0.0000000 0.0000000 5.0423172 0.0000000 0.0000000 0.0000000 5.0423172 -------------------------- Born effective charges -------------------------- 1 Li 0.7824885 0.0000000 0.0000000 0.0000000 0.7824885 0.0000000 0.0000000 0.0000000 0.7824885 2 Mg 1.7074477 0.0000000 0.0000000 0.0000000 1.7074477 0.0000000 0.0000000 0.0000000 1.7074477 3 N -2.4899361 0.0000000 0.0000000 0.0000000 -2.4899361 0.0000000 0.0000000 0.0000000 -2.4899361 ---------------------------------------------------------------------------- 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 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) 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 2026-01-08 09:30:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:40]------------------------- 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 2.479911684999999 2.479911684999999 b 2.479911684999999 0.000000000000000 2.479911684999999 c 2.479911684999999 2.479911684999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.919646739999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.919646739999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.919646739999997 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 33 35 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 33 36 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 33 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 33 39 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 33 40 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 33 41 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 33 42 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 33 43 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 33 44 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 33 45 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 33 46 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 33 47 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 33 48 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 33 49 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 33 50 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 33 51 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 33 52 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 33 53 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 33 54 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 33 55 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 33 56 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 33 57 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 33 58 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 33 59 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 33 60 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 33 61 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 33 62 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 33 63 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 33 64 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 33 65 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 65 66 N 0.62500000000000 0.37500000000000 0.37500000000000 14.007 > 65 67 N 0.12500000000000 0.87500000000000 0.37500000000000 14.007 > 65 68 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 65 69 N 0.12500000000000 0.37500000000000 0.87500000000000 14.007 > 65 70 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 65 71 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 65 72 N 0.62500000000000 0.87500000000000 0.87500000000000 14.007 > 65 73 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 65 74 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 > 65 75 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 > 65 76 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 65 77 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 > 65 78 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 65 79 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 65 80 N 0.62500000000000 0.62500000000000 0.62500000000000 14.007 > 65 81 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 65 82 N 0.87500000000000 0.37500000000000 0.12500000000000 14.007 > 65 83 N 0.37500000000000 0.87500000000000 0.12500000000000 14.007 > 65 84 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 65 85 N 0.37500000000000 0.37500000000000 0.62500000000000 14.007 > 65 86 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 65 87 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 65 88 N 0.87500000000000 0.87500000000000 0.62500000000000 14.007 > 65 89 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 65 90 N 0.87500000000000 0.12500000000000 0.37500000000000 14.007 > 65 91 N 0.37500000000000 0.62500000000000 0.37500000000000 14.007 > 65 92 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 65 93 N 0.37500000000000 0.12500000000000 0.87500000000000 14.007 > 65 94 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 65 95 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 65 96 N 0.87500000000000 0.62500000000000 0.87500000000000 14.007 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0423172 0.0000000 0.0000000 0.0000000 5.0423172 0.0000000 0.0000000 0.0000000 5.0423172 -------------------------- Born effective charges -------------------------- 1 Li 0.7824885 0.0000000 0.0000000 0.0000000 0.7824885 0.0000000 0.0000000 0.0000000 0.7824885 2 Mg 1.7074477 0.0000000 0.0000000 0.0000000 1.7074477 0.0000000 0.0000000 0.0000000 1.7074477 3 N -2.4899361 0.0000000 0.0000000 0.0000000 -2.4899361 0.0000000 0.0000000 0.0000000 -2.4899361 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) Max drift of fc2: 0.00000000 (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 ... [ 17 17 17 ] 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: 1.33, Number of G-points: 307, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 13.456 ( -0.000 0.000 0.000) 0.000 13.456 ( 0.000 -0.000 0.000) 0.000 13.456 ( 0.000 0.000 -0.000) 0.000 14.882 ( 0.000 0.000 0.000) 0.000 14.882 ( 0.000 0.000 -0.000) 0.000 14.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -37.360 37.360 37.360) 64.710 1.343 ( -37.360 37.360 37.360) 64.710 1.810 ( -50.528 50.528 50.528) 87.517 13.464 ( -0.413 0.413 0.413) 0.716 13.464 ( -0.413 0.413 0.413) 0.716 14.743 ( 1.001 -1.001 -1.001) 1.734 14.856 ( 1.445 -1.445 -1.445) 2.502 14.856 ( 1.445 -1.445 -1.445) 2.502 19.247 ( 1.967 -1.967 -1.967) 3.407 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( -35.745 35.745 35.745) 61.912 2.646 ( -35.745 35.745 35.745) 61.912 3.584 ( -49.041 49.041 49.041) 84.941 13.479 ( -0.300 0.300 0.300) 0.519 13.479 ( -0.300 0.300 0.300) 0.519 14.693 ( 1.781 -1.781 -1.781) 3.085 14.781 ( 2.784 -2.784 -2.784) 4.822 14.781 ( 2.784 -2.784 -2.784) 4.822 19.135 ( 4.421 -4.421 -4.421) 7.657 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.875 ( -33.223 33.223 33.223) 57.544 3.875 ( -33.223 33.223 33.223) 57.544 5.291 ( -46.761 46.761 46.761) 80.992 13.476 ( 0.568 -0.568 -0.568) 0.984 13.476 ( 0.568 -0.568 -0.568) 0.984 14.619 ( 2.342 -2.342 -2.342) 4.056 14.661 ( 3.897 -3.897 -3.897) 6.750 14.661 ( 3.897 -3.897 -3.897) 6.750 18.925 ( 7.465 -7.465 -7.465) 12.929 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.001 ( -29.909 29.909 29.909) 51.803 5.001 ( -29.909 29.909 29.909) 51.803 6.903 ( -43.702 43.702 43.702) 75.695 13.431 ( 2.008 -2.008 -2.008) 3.478 13.431 ( 2.008 -2.008 -2.008) 3.478 14.508 ( 4.628 -4.628 -4.628) 8.016 14.508 ( 4.628 -4.628 -4.628) 8.016 14.528 ( 2.758 -2.758 -2.758) 4.777 18.601 ( 10.756 -10.756 -10.756) 18.631 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.994 ( -25.750 25.750 25.750) 44.600 5.994 ( -25.750 25.750 25.750) 44.600 8.387 ( -39.464 39.464 39.464) 68.353 13.332 ( 3.508 -3.508 -3.508) 6.076 13.332 ( 3.508 -3.508 -3.508) 6.076 14.338 ( 4.786 -4.786 -4.786) 8.290 14.338 ( 4.786 -4.786 -4.786) 8.290 14.427 ( 2.806 -2.806 -2.806) 4.860 18.164 ( 13.680 -13.680 -13.680) 23.694 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.820 ( -20.439 20.439 20.439) 35.401 6.820 ( -20.439 20.439 20.439) 35.401 9.685 ( -33.004 33.004 33.004) 57.164 13.189 ( 4.349 -4.349 -4.349) 7.533 13.189 ( 4.349 -4.349 -4.349) 7.533 14.176 ( 4.224 -4.224 -4.224) 7.316 14.176 ( 4.224 -4.224 -4.224) 7.316 14.341 ( 1.828 -1.828 -1.828) 3.166 17.642 ( 15.349 -15.349 -15.349) 26.585 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.429 ( -13.503 13.503 13.503) 23.387 7.429 ( -13.503 13.503 13.503) 23.387 10.690 ( -22.718 22.718 22.718) 39.349 13.040 ( 3.786 -3.786 -3.786) 6.558 13.040 ( 3.786 -3.786 -3.786) 6.558 14.047 ( 2.923 -2.923 -2.923) 5.063 14.047 ( 2.923 -2.923 -2.923) 5.063 14.314 ( -0.428 0.428 0.428) 0.742 17.106 ( 14.019 -14.019 -14.019) 24.281 ======================= Grid point 8 (9/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.759 ( -4.785 4.785 4.785) 8.287 7.759 ( -4.785 4.785 4.785) 8.287 11.249 ( -8.138 8.138 8.138) 14.096 12.941 ( 1.536 -1.536 -1.536) 2.660 12.941 ( 1.536 -1.536 -1.536) 2.660 13.975 ( 1.048 -1.048 -1.048) 1.816 13.975 ( 1.048 -1.048 -1.048) 1.816 14.355 ( -1.211 1.211 1.211) 2.097 16.720 ( 6.385 -6.385 -6.385) 11.060 ======================= Grid point 18 (10/165) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 -0.000 49.991) 49.991 1.209 ( 0.000 -0.000 49.991) 49.991 2.463 ( 0.000 -0.000 102.445) 102.445 13.455 ( -0.000 0.000 -0.101) 0.101 13.455 ( -0.000 0.000 -0.101) 0.101 14.588 ( -0.000 0.000 -14.463) 14.463 14.910 ( 0.000 -0.000 2.365) 2.365 14.910 ( 0.000 -0.000 2.365) 2.365 19.275 ( -0.000 0.000 -0.475) 0.475 ======================= Grid point 19 (11/165) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -26.869 26.869 39.512) 54.819 2.299 ( -35.746 35.746 38.927) 63.803 3.803 ( -12.638 12.638 94.284) 95.963 13.460 ( -0.568 0.568 -0.276) 0.850 13.467 ( -0.854 0.854 -0.592) 1.345 14.428 ( -3.783 3.783 -21.125) 21.792 14.906 ( 3.184 -3.184 4.356) 6.265 14.911 ( 2.844 -2.844 3.431) 5.286 19.209 ( 4.424 -4.424 -1.451) 6.422 ======================= Grid point 20 (12/165) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( -32.815 32.815 30.294) 55.420 3.616 ( -36.862 36.862 35.201) 62.902 5.248 ( -20.943 20.943 80.799) 86.057 13.460 ( -0.067 0.067 -3.062) 3.063 13.468 ( -0.407 0.407 -0.695) 0.902 14.264 ( -5.170 5.170 -24.132) 25.215 14.857 ( 5.538 -5.538 4.267) 8.919 14.871 ( 5.078 -5.078 6.316) 9.564 19.034 ( 7.665 -7.665 -4.024) 11.562 ======================= Grid point 21 (13/165) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.386 ( -33.359 33.359 23.612) 52.755 4.850 ( -31.595 31.595 35.075) 56.805 6.689 ( -26.922 26.922 65.609) 75.856 13.385 ( 0.326 -0.326 -9.250) 9.261 13.454 ( 0.702 -0.702 -1.345) 1.672 14.112 ( -5.065 5.065 -21.701) 22.853 14.752 ( 7.834 -7.834 4.822) 12.083 14.816 ( 6.742 -6.742 8.075) 12.494 18.747 ( 10.913 -10.913 -7.230) 17.043 ======================= Grid point 22 (14/165) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.407 ( -31.557 31.557 18.279) 48.226 5.932 ( -24.778 24.778 34.158) 48.935 8.061 ( -30.593 30.593 49.728) 65.915 13.231 ( -0.640 0.640 -16.764) 16.789 13.397 ( 2.475 -2.475 -2.113) 4.088 13.993 ( -3.305 3.305 -15.071) 15.779 14.604 ( 9.434 -9.434 5.072) 14.274 14.746 ( 8.035 -8.035 9.932) 15.092 18.346 ( 14.022 -14.022 -10.224) 22.310 ======================= Grid point 23 (15/165) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.306 ( -27.920 27.920 13.850) 41.843 6.820 ( -17.574 17.574 30.041) 38.988 9.292 ( -31.409 31.409 32.464) 55.018 13.039 ( -2.295 2.295 -20.446) 20.702 13.287 ( 4.230 -4.230 -2.846) 6.624 13.910 ( -1.040 1.040 -7.516) 7.659 14.431 ( 9.997 -9.997 5.001) 14.996 14.681 ( 8.451 -8.451 12.883) 17.573 17.849 ( 16.325 -16.325 -12.367) 26.191 ======================= Grid point 24 (16/165) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.045 ( -22.107 22.107 10.042) 32.837 7.458 ( -10.156 10.156 21.109) 25.532 10.280 ( -28.363 28.363 12.711) 42.077 12.880 ( -3.961 3.961 -17.863) 18.721 13.137 ( 5.004 -5.004 -3.406) 7.854 13.864 ( 0.789 -0.789 -0.904) 1.436 14.258 ( 9.244 -9.244 4.616) 13.864 14.672 ( 7.692 -7.692 18.695) 21.629 17.302 ( 16.406 -16.406 -12.860) 26.527 ======================= Grid point 25 (17/165) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.572 ( -13.498 13.498 6.553) 20.183 7.781 ( -2.738 2.738 6.989) 7.990 10.901 ( -20.453 20.453 -6.521) 29.651 12.819 ( -5.269 5.269 -10.740) 13.071 12.986 ( 3.768 -3.768 -3.700) 6.487 13.844 ( 1.676 -1.676 2.099) 3.167 14.112 ( 7.137 -7.137 4.004) 10.859 14.763 ( 8.045 -8.045 26.687) 29.011 16.823 ( 10.935 -10.935 -9.527) 18.164 ======================= Grid point 26 (18/165) ======================= q-point: (-0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.749 ( 3.915 -3.915 -9.605) 11.086 7.818 ( -2.066 2.066 3.108) 4.265 11.085 ( -7.310 7.310 -18.476) 21.171 12.868 ( -6.031 6.031 -4.178) 9.497 12.892 ( 0.160 -0.160 -3.646) 3.653 13.830 ( 0.686 -0.686 0.366) 1.037 14.022 ( 4.017 -4.017 3.282) 6.561 14.854 ( 13.352 -13.352 28.880) 34.504 16.658 ( -2.559 2.559 1.406) 3.882 ======================= Grid point 27 (19/165) ======================= q-point: (-0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.387 ( 9.251 -9.251 -24.110) 27.431 7.734 ( 10.533 -10.533 -0.357) 14.900 10.795 ( 10.287 -10.287 -24.603) 28.582 12.902 ( -4.415 4.415 -3.206) 7.018 12.996 ( -6.521 6.521 0.227) 9.225 13.832 ( -2.638 2.638 -3.165) 4.893 14.002 ( 0.527 -0.527 2.476) 2.586 14.832 ( 14.978 -14.978 27.059) 34.364 16.949 ( -12.801 12.801 12.536) 22.019 ======================= Grid point 28 (20/165) ======================= q-point: (-0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.764 ( 13.575 -13.575 -34.317) 39.323 7.322 ( 21.751 -21.751 -3.615) 30.972 10.034 ( 26.686 -26.686 -27.917) 46.943 13.014 ( -7.495 7.495 -2.454) 10.880 13.166 ( -5.832 5.832 2.964) 8.764 13.892 ( -6.839 6.839 -5.546) 11.150 14.052 ( -2.672 2.672 1.516) 4.071 14.827 ( 11.907 -11.907 26.156) 31.108 17.466 ( -15.271 15.271 15.681) 26.689 ======================= Grid point 29 (21/165) ======================= q-point: (-0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.948 ( 17.490 -17.490 -40.523) 47.475 6.639 ( 30.428 -30.428 -6.365) 43.500 8.918 ( 38.287 -38.287 -28.392) 61.138 13.178 ( -7.863 7.863 -1.514) 11.223 13.324 ( -3.813 3.813 3.646) 6.510 14.019 ( -9.701 9.701 -6.634) 15.239 14.159 ( -5.176 5.176 0.392) 7.330 14.876 ( 9.268 -9.268 23.700) 27.083 18.002 ( -14.329 14.329 14.260) 24.779 ======================= Grid point 30 (22/165) ======================= q-point: (-0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.986 ( 21.456 -21.456 -43.352) 52.916 5.748 ( 36.929 -36.929 -8.305) 52.882 7.582 ( 46.405 -46.405 -26.348) 70.719 13.333 ( -5.979 5.979 -0.606) 8.477 13.426 ( -1.763 1.763 2.331) 3.413 14.183 ( -10.455 10.455 -6.424) 16.121 14.301 ( -6.810 6.810 -0.648) 9.652 14.935 ( 7.498 -7.498 19.383) 22.094 18.467 ( -11.967 11.967 11.133) 20.257 ======================= Grid point 31 (23/165) ======================= q-point: (-0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.914 ( 25.815 -25.815 -42.209) 55.807 4.706 ( 41.987 -41.987 -8.936) 60.048 6.114 ( 52.795 -52.795 -21.990) 77.834 13.438 ( -3.137 3.137 -0.045) 4.436 13.466 ( -0.468 0.468 0.303) 0.728 14.354 ( -9.495 9.495 -5.073) 14.354 14.460 ( -7.392 7.392 -1.152) 10.517 14.973 ( 5.939 -5.939 13.731) 16.096 18.827 ( -8.978 8.978 7.525) 14.759 ======================= Grid point 32 (24/165) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 30.935 -30.935 -32.992) 54.795 3.561 ( 46.082 -46.082 -7.158) 65.561 4.574 ( 58.288 -58.288 -14.526) 83.701 13.465 ( 0.055 -0.055 -0.822) 0.825 13.482 ( -0.685 0.685 0.078) 0.972 14.509 ( -7.533 7.533 -3.000) 11.068 14.618 ( -6.784 6.784 -0.879) 9.634 14.977 ( 4.261 -4.261 7.251) 9.428 19.071 ( -5.970 5.970 3.876) 9.291 ======================= Grid point 33 (25/165) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 35.790 -35.790 0.000) 50.615 2.379 ( 49.010 -49.010 0.000) 69.311 3.040 ( 62.440 -62.440 0.000) 88.303 13.456 ( 0.065 -0.065 0.000) 0.092 13.481 ( 0.594 -0.594 0.000) 0.840 14.639 ( -5.093 5.093 0.000) 7.202 14.755 ( -5.125 5.125 0.000) 7.248 14.941 ( 2.575 -2.575 0.000) 3.642 19.205 ( -3.456 3.456 0.000) 4.888 ======================= Grid point 36 (26/165) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 0.000 -0.000 45.770) 45.770 2.350 ( 0.000 -0.000 45.770) 45.770 4.821 ( 0.000 -0.000 95.386) 95.386 13.450 ( -0.000 0.000 -0.358) 0.358 13.450 ( -0.000 0.000 -0.358) 0.358 14.094 ( -0.000 0.000 -26.579) 26.579 14.993 ( 0.000 -0.000 4.527) 4.527 14.993 ( 0.000 -0.000 4.527) 4.527 19.256 ( -0.000 0.000 -1.196) 1.196 ======================= Grid point 37 (27/165) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( -17.278 17.278 39.111) 46.116 3.229 ( -27.396 27.396 38.482) 54.608 5.979 ( -5.518 5.518 86.913) 87.263 13.420 ( 1.426 -1.426 -5.157) 5.537 13.449 ( -0.382 0.382 -0.671) 0.861 13.833 ( -5.690 5.690 -26.164) 27.374 15.017 ( 2.963 -2.963 5.384) 6.822 15.026 ( 2.169 -2.169 5.765) 6.530 19.168 ( 5.720 -5.720 -2.076) 8.351 ======================= Grid point 38 (28/165) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.014 ( -24.643 24.643 30.789) 46.503 4.411 ( -35.205 35.205 31.843) 59.100 7.114 ( -9.831 9.831 72.709) 74.026 13.221 ( 1.244 -1.244 -20.595) 20.670 13.445 ( -0.036 0.036 -1.279) 1.280 13.770 ( -6.831 6.831 -11.862) 15.298 14.980 ( 5.799 -5.799 5.981) 10.150 15.030 ( 3.909 -3.909 6.963) 8.890 18.941 ( 10.370 -10.370 -3.889) 15.173 ======================= Grid point 39 (29/165) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.955 ( -27.044 27.044 23.724) 45.006 5.594 ( -33.640 33.640 28.043) 55.224 8.149 ( -14.488 14.488 52.479) 56.337 12.936 ( -0.937 0.937 -25.267) 25.301 13.413 ( 1.163 -1.163 -2.099) 2.667 13.821 ( -4.255 4.255 -2.626) 6.565 14.885 ( 8.261 -8.261 6.298) 13.272 15.008 ( 5.270 -5.270 8.009) 10.941 18.589 ( 14.218 -14.218 -6.072) 21.004 ======================= Grid point 40 (30/165) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.843 ( -26.648 26.648 18.076) 41.797 6.631 ( -26.539 26.539 24.618) 44.885 9.027 ( -19.910 19.910 26.005) 38.329 12.696 ( -2.530 2.530 -21.103) 21.404 13.335 ( 2.901 -2.901 -2.969) 5.064 13.905 ( -1.374 1.374 5.436) 5.773 14.741 ( 10.051 -10.051 6.303) 15.549 14.980 ( 5.572 -5.572 9.652) 12.461 18.130 ( 17.302 -17.302 -7.922) 25.719 ======================= Grid point 41 (31/165) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.635 ( -23.958 23.958 13.591) 36.506 7.392 ( -15.820 15.820 17.004) 28.101 9.703 ( -24.983 24.983 -1.515) 35.363 12.572 ( -3.565 3.565 -11.653) 12.697 13.206 ( 4.507 -4.507 -3.753) 7.397 14.009 ( 2.101 -2.101 12.897) 13.234 14.565 ( 10.810 -10.810 5.988) 16.419 15.002 ( 3.600 -3.600 14.053) 14.947 17.594 ( 19.034 -19.034 -8.934) 28.362 ======================= Grid point 42 (32/165) ======================= q-point: ( 0.47 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.285 ( -18.652 18.652 9.921) 28.182 7.749 ( -5.042 5.042 0.916) 7.189 10.195 ( -26.153 26.153 -17.035) 40.721 12.578 ( -4.155 4.155 -3.703) 6.945 13.041 ( 5.038 -5.038 -4.384) 8.365 14.081 ( 6.339 -6.339 14.897) 17.386 14.380 ( 10.211 -10.211 5.426) 15.426 15.174 ( 0.541 -0.541 23.046) 23.058 17.047 ( 17.306 -17.306 -8.340) 25.856 ======================= Grid point 43 (33/165) ======================= q-point: ( 0.53 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.669 ( 2.245 -2.245 -18.284) 18.557 7.731 ( -10.133 10.133 6.689) 15.815 10.535 ( -19.521 19.521 -18.446) 33.202 12.658 ( -4.829 4.829 -1.536) 7.000 12.881 ( 3.436 -3.436 -4.789) 6.823 14.058 ( 8.833 -8.833 12.174) 17.443 14.220 ( 8.187 -8.187 4.753) 12.516 15.448 ( 5.320 -5.320 28.663) 29.634 16.669 ( 5.820 -5.820 -2.962) 8.748 ======================= Grid point 44 (34/165) ======================= q-point: (-0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.254 ( 6.795 -6.795 -31.860) 33.278 7.900 ( 1.473 -1.473 3.573) 4.135 10.624 ( -4.025 4.025 -16.608) 17.557 12.769 ( -7.123 7.123 -3.127) 10.548 12.787 ( -0.658 0.658 -4.762) 4.852 13.972 ( 8.469 -8.469 9.215) 15.112 14.113 ( 5.137 -5.137 4.039) 8.312 15.497 ( 14.800 -14.800 22.674) 30.858 16.796 ( -11.072 11.072 10.155) 18.663 ======================= Grid point 45 (35/165) ======================= q-point: (-0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.625 ( 10.641 -10.641 -38.292) 41.143 7.738 ( 14.157 -14.157 0.553) 20.028 10.284 ( 16.167 -16.167 -16.586) 28.246 12.809 ( -5.636 5.636 -4.118) 8.972 12.935 ( -10.616 10.616 -4.239) 15.600 13.901 ( 5.355 -5.355 7.098) 10.380 14.074 ( 1.787 -1.787 3.205) 4.082 15.403 ( 13.002 -13.002 19.589) 26.867 17.282 ( -15.350 15.350 14.534) 26.124 ======================= Grid point 46 (36/165) ======================= q-point: (-0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.861 ( 14.842 -14.842 -38.791) 44.106 7.257 ( 25.183 -25.183 -1.941) 35.668 9.499 ( 32.386 -32.386 -16.293) 48.613 12.944 ( -8.860 8.860 -2.964) 12.876 13.157 ( -11.027 11.027 -2.873) 15.856 13.890 ( 1.108 -1.108 3.887) 4.191 14.100 ( -1.232 1.232 2.141) 2.760 15.352 ( 9.992 -9.992 17.084) 22.170 17.812 ( -15.164 15.164 12.566) 24.856 ======================= Grid point 47 (37/165) ======================= q-point: (-0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.016 ( 19.791 -19.791 -33.763) 43.855 6.523 ( 33.526 -33.526 -3.319) 47.529 8.416 ( 43.008 -43.008 -13.690) 62.344 13.136 ( -9.114 9.114 -1.602) 12.989 13.357 ( -6.806 6.806 -0.367) 9.632 13.945 ( -4.203 4.203 -0.325) 5.952 14.178 ( -3.706 3.706 0.930) 5.323 15.316 ( 8.264 -8.264 12.727) 17.279 18.282 ( -13.647 13.647 8.688) 21.165 ======================= Grid point 48 (38/165) ======================= q-point: (-0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.143 ( 25.361 -25.361 -21.921) 42.035 5.612 ( 39.614 -39.614 -2.965) 56.101 7.170 ( 50.309 -50.309 -8.491) 71.652 13.317 ( -6.805 6.805 -0.471) 9.635 13.455 ( -1.585 1.585 0.387) 2.275 14.087 ( -8.656 8.656 -1.838) 12.379 14.296 ( -5.711 5.711 0.022) 8.076 15.251 ( 7.090 -7.090 6.813) 12.122 18.658 ( -11.383 11.383 4.361) 16.678 ======================= Grid point 49 (39/165) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( 30.342 -30.342 0.000) 42.910 4.597 ( 43.931 -43.931 0.000) 62.127 5.856 ( 55.622 -55.622 0.000) 78.661 13.436 ( -3.404 3.404 0.000) 4.813 13.466 ( 0.228 -0.228 0.000) 0.323 14.292 ( -9.117 9.117 0.000) 12.893 14.447 ( -6.942 6.942 0.000) 9.818 15.139 ( 5.773 -5.773 0.000) 8.164 18.922 ( -8.682 8.682 0.000) 12.279 ======================= Grid point 54 (40/165) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( 0.000 -0.000 39.437) 39.437 3.364 ( 0.000 -0.000 39.437) 39.437 6.920 ( 0.000 -0.000 79.294) 79.294 13.384 ( -0.000 0.000 -31.184) 31.184 13.436 ( -0.000 0.000 -0.752) 0.752 13.436 ( -0.000 0.000 -0.752) 0.752 15.121 ( 0.000 -0.000 6.175) 6.175 15.121 ( 0.000 -0.000 6.175) 6.175 19.216 ( -0.000 0.000 -2.298) 2.298 ======================= Grid point 55 (41/165) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.960 ( -12.327 12.327 33.844) 38.070 4.088 ( -22.242 22.242 33.413) 45.890 7.802 ( -2.390 2.390 62.865) 62.956 12.991 ( 2.780 -2.780 -24.809) 25.119 13.428 ( -0.107 0.107 -1.104) 1.114 13.519 ( -6.579 6.579 -2.773) 9.708 15.161 ( 3.054 -3.054 6.664) 7.942 15.177 ( 1.783 -1.783 6.782) 7.235 19.107 ( 6.374 -6.374 -3.135) 9.544 ======================= Grid point 56 (42/165) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.704 ( -19.276 19.276 26.924) 38.315 5.109 ( -32.117 32.117 26.559) 52.616 8.487 ( -4.820 4.820 37.071) 37.693 12.688 ( 2.145 -2.145 -15.527) 15.821 13.409 ( 0.477 -0.477 -1.686) 1.816 13.674 ( -7.466 7.466 0.796) 10.589 15.134 ( 5.975 -5.975 6.850) 10.878 15.198 ( 3.350 -3.350 7.174) 8.596 18.846 ( 11.803 -11.803 -4.187) 17.210 ======================= Grid point 57 (43/165) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.487 ( -22.517 22.517 20.712) 37.986 6.174 ( -32.790 32.790 20.478) 50.693 8.896 ( -8.926 8.926 4.792) 13.503 12.534 ( 1.986 -1.986 -2.067) 3.488 13.359 ( 1.821 -1.821 -2.344) 3.483 13.894 ( -6.742 6.742 7.885) 12.373 15.042 ( 8.527 -8.527 6.709) 13.800 15.193 ( 4.187 -4.187 7.622) 9.652 18.457 ( 16.114 -16.114 -5.121) 23.357 ======================= Grid point 58 (44/165) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.247 ( -23.071 23.071 15.656) 36.190 7.076 ( -24.983 24.983 11.966) 37.303 9.075 ( -16.582 16.582 -21.340) 31.706 12.531 ( 2.094 -2.094 8.645) 9.138 13.263 ( 3.626 -3.626 -2.942) 5.912 14.169 ( -4.009 4.009 15.551) 16.552 14.893 ( 10.404 -10.404 6.238) 15.982 15.203 ( 2.610 -2.610 9.287) 9.993 17.971 ( 19.264 -19.264 -5.504) 27.794 ======================= Grid point 59 (45/165) ======================= q-point: ( 0.47 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.937 ( -21.115 21.115 11.630) 32.046 7.528 ( -9.918 9.918 -8.535) 16.419 9.304 ( -27.378 27.378 -24.265) 45.694 12.612 ( 2.397 -2.397 12.724) 13.168 13.119 ( 5.261 -5.261 -3.441) 8.198 14.393 ( 2.652 -2.652 16.952) 17.362 14.704 ( 11.209 -11.209 5.511) 16.782 15.345 ( -3.585 3.585 14.621) 15.475 17.431 ( 20.608 -20.608 -4.633) 29.510 ======================= Grid point 60 (46/165) ======================= q-point: ( 0.53 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.395 ( -0.913 0.913 -30.436) 30.464 7.504 ( -16.231 16.231 8.343) 24.423 9.761 ( -28.289 28.289 -14.776) 42.648 12.696 ( 3.078 -3.078 11.691) 12.475 12.941 ( 5.765 -5.765 -3.852) 9.017 14.430 ( 8.593 -8.593 13.029) 17.817 14.503 ( 10.577 -10.577 4.678) 15.672 15.700 ( -7.442 7.442 19.206) 21.900 16.928 ( 17.427 -17.427 -1.012) 24.666 ======================= Grid point 61 (47/165) ======================= q-point: (-0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.943 ( 2.923 -2.923 -39.256) 39.473 7.878 ( -7.795 7.795 5.487) 12.314 10.196 ( -18.897 18.897 -9.724) 28.438 12.730 ( 3.138 -3.138 6.440) 7.821 12.773 ( 3.944 -3.944 -4.053) 6.895 14.325 ( 8.484 -8.484 3.860) 12.604 14.332 ( 10.603 -10.603 10.249) 18.163 15.979 ( 4.647 -4.647 13.448) 14.968 16.734 ( -0.944 0.944 9.388) 9.482 ======================= Grid point 62 (48/165) ======================= q-point: (-0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.364 ( 6.376 -6.376 -38.768) 39.803 7.978 ( 3.943 -3.943 2.845) 6.260 10.346 ( -0.702 0.702 -7.453) 7.519 12.683 ( -0.629 0.629 -3.716) 3.821 12.732 ( -1.496 1.496 -0.302) 2.137 14.197 ( 9.901 -9.901 8.854) 16.566 14.199 ( 5.441 -5.441 3.027) 8.269 15.877 ( 11.401 -11.401 9.855) 18.897 17.097 ( -13.474 13.474 13.402) 23.296 ======================= Grid point 63 (49/165) ======================= q-point: (-0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.741 ( 10.619 -10.619 -31.546) 34.938 7.753 ( 16.570 -16.570 0.598) 23.441 10.016 ( 20.970 -20.970 -6.698) 30.403 12.725 ( -6.050 6.050 -2.675) 8.965 12.843 ( -9.697 9.697 -2.969) 14.032 14.080 ( 7.741 -7.741 6.524) 12.744 14.139 ( 2.216 -2.216 2.046) 3.743 15.741 ( 9.556 -9.556 9.083) 16.283 17.583 ( -15.098 15.098 9.702) 23.452 ======================= Grid point 64 (50/165) ======================= q-point: (-0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.128 ( 15.796 -15.796 -18.423) 28.955 7.227 ( 27.124 -27.124 -0.589) 38.364 9.254 ( 35.929 -35.929 -4.841) 51.042 12.891 ( -9.420 9.420 -1.249) 13.381 13.092 ( -12.611 12.611 -1.748) 17.921 13.985 ( 4.659 -4.659 2.688) 7.116 14.139 ( -0.670 0.670 0.920) 1.320 15.622 ( 8.290 -8.290 5.668) 13.022 18.025 ( -14.722 14.722 4.809) 21.368 ======================= Grid point 65 (51/165) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.573 ( 21.284 -21.284 0.000) 30.100 6.483 ( 34.679 -34.679 0.000) 49.044 8.257 ( 44.777 -44.777 0.000) 63.324 13.115 ( -9.525 9.525 0.000) 13.470 13.346 ( -8.392 8.392 0.000) 11.869 13.951 ( -1.452 1.452 0.000) 2.054 14.191 ( -3.236 3.236 0.000) 4.576 15.468 ( 7.742 -7.742 0.000) 10.949 18.389 ( -13.429 13.429 0.000) 18.992 ======================= Grid point 72 (52/165) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.211 ( 0.000 -0.000 31.871) 31.871 4.211 ( 0.000 -0.000 31.871) 31.871 8.397 ( 0.000 -0.000 39.139) 39.139 12.798 ( -0.000 0.000 -12.067) 12.067 13.414 ( -0.000 0.000 -1.131) 1.131 13.414 ( -0.000 0.000 -1.131) 1.131 15.279 ( 0.000 -0.000 6.989) 6.989 15.279 ( 0.000 -0.000 6.989) 6.989 19.145 ( -0.000 0.000 -3.733) 3.733 ======================= Grid point 73 (53/165) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.681 ( -9.613 9.613 26.881) 30.123 4.799 ( -18.940 18.940 26.353) 37.575 8.685 ( -1.492 1.492 6.086) 6.441 12.721 ( 4.583 -4.583 8.041) 10.328 13.398 ( 0.174 -0.174 -1.395) 1.417 13.501 ( -7.454 7.454 0.958) 10.586 15.325 ( 3.123 -3.123 6.990) 8.268 15.342 ( 1.702 -1.702 7.045) 7.445 19.017 ( 6.512 -6.512 -4.443) 10.226 ======================= Grid point 74 (54/165) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.277 ( -16.022 16.022 21.221) 31.044 5.657 ( -28.878 28.878 19.417) 45.221 8.637 ( -4.145 4.145 -23.260) 23.987 12.752 ( 6.788 -6.788 19.034) 21.318 13.367 ( 0.954 -0.954 -1.757) 2.215 13.781 ( -10.576 10.576 9.258) 17.590 15.296 ( 6.115 -6.115 6.662) 10.917 15.367 ( 3.112 -3.112 7.083) 8.339 18.739 ( 12.079 -12.079 -4.858) 17.760 ======================= Grid point 75 (55/165) ======================= q-point: ( 0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.925 ( -19.655 19.655 16.115) 32.130 6.548 ( -29.080 29.080 10.545) 42.456 8.405 ( -9.699 9.699 -39.102) 41.438 12.836 ( 6.584 -6.584 21.553) 23.478 13.306 ( 2.414 -2.414 -2.071) 3.993 14.184 ( -9.622 9.622 16.205) 21.160 15.195 ( 8.740 -8.740 6.008) 13.744 15.374 ( 3.333 -3.333 7.696) 9.024 18.341 ( 16.404 -16.404 -4.727) 23.676 ======================= Grid point 76 (56/165) ======================= q-point: ( 0.47 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.575 ( -20.802 20.802 11.877) 31.725 7.099 ( -14.078 14.078 -14.093) 24.392 8.359 ( -25.273 25.273 -28.520) 45.725 12.943 ( 6.400 -6.400 21.945) 23.738 13.201 ( 4.313 -4.313 -2.289) 6.515 14.562 ( -4.783 4.783 15.568) 16.974 15.029 ( 10.657 -10.657 5.098) 15.910 15.429 ( -0.396 0.396 9.923) 9.938 17.865 ( 19.178 -19.178 -3.447) 27.340 ======================= Grid point 77 (57/165) ======================= q-point: ( 0.53 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.932 ( -3.130 3.130 -37.862) 38.120 7.177 ( -19.354 19.354 8.413) 28.635 8.880 ( -32.817 32.817 -10.222) 47.523 13.034 ( 7.674 -7.674 20.509) 23.203 13.048 ( 6.055 -6.055 -2.443) 8.905 14.724 ( 3.741 -3.741 9.905) 11.230 14.819 ( 11.423 -11.423 4.067) 16.659 15.665 ( -8.194 8.194 11.498) 16.324 17.379 ( 19.330 -19.330 0.211) 27.338 ======================= Grid point 78 (58/165) ======================= q-point: (-0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.497 ( -0.255 0.255 -39.555) 39.556 7.671 ( -14.802 14.802 5.539) 21.654 9.528 ( -28.567 28.567 -6.103) 40.858 12.865 ( 6.607 -6.607 -2.510) 9.675 13.036 ( 10.371 -10.371 14.967) 20.955 14.596 ( 10.678 -10.678 3.058) 15.407 14.669 ( 8.301 -8.301 6.973) 13.654 16.002 ( -8.819 8.819 6.111) 13.889 17.016 ( 13.152 -13.152 7.443) 20.033 ======================= Grid point 79 (59/165) ======================= q-point: (-0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.042 ( 2.508 -2.508 -31.722) 31.920 7.982 ( -6.488 6.488 3.091) 9.682 10.040 ( -18.537 18.537 -4.065) 26.528 12.697 ( 4.592 -4.592 -2.259) 6.875 12.897 ( 11.223 -11.223 6.227) 17.050 14.396 ( 8.486 -8.486 2.102) 12.184 14.527 ( 9.714 -9.714 5.915) 14.957 16.121 ( 2.467 -2.467 1.448) 3.777 17.021 ( -3.824 3.824 11.205) 12.442 ======================= Grid point 80 (60/165) ======================= q-point: (-0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.642 ( 6.203 -6.203 -17.790) 19.835 8.026 ( 5.187 -5.187 1.084) 7.415 10.237 ( 0.470 -0.470 -2.141) 2.241 12.621 ( -0.418 0.418 -1.381) 1.502 12.735 ( 3.322 -3.322 0.261) 4.706 14.249 ( 5.455 -5.455 1.100) 7.792 14.355 ( 9.595 -9.595 3.745) 14.077 16.012 ( 7.318 -7.318 2.400) 10.624 17.341 ( -12.529 12.529 5.775) 18.636 ======================= Grid point 81 (61/165) ======================= q-point: (-0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.333 ( 10.832 -10.832 0.000) 15.319 7.761 ( 17.414 -17.414 0.000) 24.627 9.940 ( 22.496 -22.496 0.000) 31.815 12.692 ( -6.130 6.130 0.000) 8.669 12.807 ( -8.853 8.853 0.000) 12.519 14.163 ( 8.244 -8.244 0.000) 11.658 14.164 ( 2.300 -2.300 0.000) 3.252 15.847 ( 7.993 -7.993 0.000) 11.303 17.703 ( -14.672 14.672 0.000) 20.749 ======================= Grid point 90 (62/165) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.873 ( 0.000 -0.000 23.970) 23.970 4.873 ( 0.000 -0.000 23.970) 23.970 8.552 ( -0.000 0.000 -24.072) 24.072 13.047 ( 0.000 -0.000 31.486) 31.486 13.384 ( -0.000 0.000 -1.351) 1.351 13.384 ( -0.000 0.000 -1.351) 1.351 15.445 ( 0.000 -0.000 6.804) 6.804 15.445 ( 0.000 -0.000 6.804) 6.804 19.038 ( -0.000 0.000 -5.254) 5.254 ======================= Grid point 91 (63/165) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.232 ( -8.136 8.136 19.579) 22.710 5.335 ( -16.341 16.341 18.807) 29.795 8.167 ( -1.900 1.900 -42.145) 42.230 13.200 ( 8.484 -8.484 17.580) 21.285 13.364 ( 0.376 -0.376 -1.441) 1.536 13.680 ( -10.384 10.384 22.083) 26.520 15.485 ( 3.194 -3.194 6.302) 7.754 15.504 ( 1.547 -1.547 6.512) 6.870 18.896 ( 6.270 -6.270 -5.714) 10.548 ======================= Grid point 92 (64/165) ======================= q-point: ( 0.41 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.706 ( -14.204 14.204 14.997) 25.068 6.023 ( -24.706 24.706 11.166) 36.680 7.699 ( -5.546 5.546 -48.597) 49.226 13.229 ( 4.908 -4.908 15.181) 16.692 13.328 ( 1.265 -1.265 -1.507) 2.338 14.191 ( -7.695 7.695 25.282) 27.525 15.442 ( 6.264 -6.264 5.496) 10.425 15.533 ( 2.512 -2.512 6.815) 7.685 18.615 ( 11.554 -11.554 -5.511) 17.244 ======================= Grid point 93 (65/165) ======================= q-point: ( 0.47 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.246 ( -18.045 18.045 10.875) 27.740 6.574 ( -15.028 15.028 -14.029) 25.466 7.456 ( -21.106 21.106 -29.966) 42.296 13.263 ( 2.799 -2.799 -1.481) 4.226 13.328 ( 3.569 -3.569 17.844) 18.544 14.607 ( -5.305 5.305 17.502) 19.043 15.320 ( 8.943 -8.943 4.448) 13.406 15.564 ( 1.928 -1.928 8.357) 8.791 18.233 ( 15.382 -15.382 -4.288) 22.172 ======================= Grid point 94 (66/165) ======================= q-point: ( 0.53 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.393 ( -3.674 3.674 -37.570) 37.927 6.804 ( -19.548 19.548 7.357) 28.607 7.991 ( -33.611 33.611 -5.697) 47.873 13.157 ( 4.787 -4.787 -1.387) 6.911 13.454 ( 5.388 -5.388 19.668) 21.092 14.832 ( -1.459 1.459 6.670) 6.981 15.129 ( 10.854 -10.854 3.282) 15.697 15.665 ( -1.949 1.949 9.292) 9.692 17.807 ( 17.038 -17.038 -1.477) 24.140 ======================= Grid point 95 (67/165) ======================= q-point: ( 0.59 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.036 ( -2.078 2.078 -31.764) 31.900 7.330 ( -18.443 18.443 4.398) 26.450 8.738 ( -32.672 32.672 -3.187) 46.315 13.005 ( 6.617 -6.617 -1.228) 9.438 13.490 ( 10.442 -10.442 16.005) 21.777 14.856 ( 2.845 -2.845 1.849) 4.428 14.893 ( 11.543 -11.543 2.129) 16.462 15.861 ( -6.674 6.674 4.997) 10.680 17.422 ( 15.250 -15.250 2.590) 21.721 ======================= Grid point 96 (68/165) ======================= q-point: (-0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.767 ( -0.287 0.287 -17.791) 17.796 7.761 ( -14.167 14.167 1.938) 20.128 9.436 ( -28.158 28.158 -1.882) 39.866 12.825 ( 7.141 -7.141 -0.859) 10.135 13.315 ( 15.428 -15.428 6.880) 22.878 14.645 ( 10.691 -10.691 1.053) 15.156 14.768 ( 6.261 -6.261 1.769) 9.029 16.060 ( -6.379 6.379 0.413) 9.030 17.180 ( 8.032 -8.032 4.410) 12.185 ======================= Grid point 97 (69/165) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.635 ( 2.469 -2.469 0.000) 3.491 8.019 ( -6.077 6.077 0.000) 8.594 9.992 ( -18.497 18.497 0.000) 26.159 12.670 ( 4.871 -4.871 0.000) 6.888 12.977 ( 14.629 -14.629 0.000) 20.688 14.422 ( 8.459 -8.459 0.000) 11.962 14.600 ( 8.836 -8.836 0.000) 12.496 16.131 ( 1.103 -1.103 0.000) 1.559 17.164 ( -4.248 4.248 0.000) 6.007 ======================= Grid point 108 (70/165) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.351 ( 0.000 -0.000 16.408) 16.408 5.351 ( 0.000 -0.000 16.408) 16.408 7.587 ( -0.000 0.000 -50.474) 50.474 13.352 ( -0.000 0.000 -1.313) 1.313 13.352 ( -0.000 0.000 -1.313) 1.313 13.993 ( 0.000 -0.000 42.481) 42.481 15.594 ( 0.000 -0.000 5.656) 5.656 15.594 ( 0.000 -0.000 5.656) 5.656 18.898 ( -0.000 0.000 -6.366) 6.366 ======================= Grid point 109 (71/165) ======================= q-point: ( 0.41 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.613 ( -7.386 7.386 12.606) 16.371 5.692 ( -13.652 13.652 11.292) 22.367 7.008 ( -2.752 2.752 -50.560) 50.710 13.332 ( 0.469 -0.469 -1.200) 1.371 13.353 ( -1.114 1.114 1.525) 2.193 14.479 ( -0.366 0.366 35.597) 35.600 15.617 ( 3.275 -3.275 4.734) 6.623 15.646 ( 0.917 -0.917 5.291) 5.448 18.752 ( 5.834 -5.834 -6.243) 10.346 ======================= Grid point 110 (72/165) ======================= q-point: ( 0.47 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.989 ( -13.298 13.298 8.851) 20.784 6.098 ( -11.302 11.302 -11.861) 19.903 6.667 ( -16.487 16.487 -27.170) 35.803 13.298 ( 1.398 -1.398 -1.011) 2.221 13.457 ( -3.912 3.912 5.710) 7.951 14.814 ( 2.012 -2.012 23.288) 23.461 15.551 ( 6.408 -6.408 3.593) 9.749 15.689 ( 0.945 -0.945 6.307) 6.447 18.486 ( 10.605 -10.605 -5.074) 15.833 ======================= Grid point 111 (73/165) ======================= q-point: ( 0.53 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.904 ( -2.961 2.961 -30.243) 30.531 6.440 ( -17.272 17.272 5.450) 25.027 7.173 ( -31.021 31.021 -1.991) 43.915 13.237 ( 2.980 -2.980 -0.759) 4.282 13.652 ( -4.143 4.143 9.338) 11.023 14.933 ( 3.708 -3.708 9.228) 10.614 15.401 ( 9.101 -9.101 2.349) 13.084 15.754 ( 0.331 -0.331 6.858) 6.874 18.147 ( 13.700 -13.700 -2.767) 19.571 ======================= Grid point 112 (74/165) ======================= q-point: ( 0.59 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.679 ( -2.756 2.756 -17.665) 18.090 6.922 ( -19.009 19.009 2.487) 26.997 7.928 ( -33.162 33.162 -0.947) 46.908 13.135 ( 5.016 -5.016 -0.457) 7.108 13.808 ( 1.866 -1.866 8.567) 8.965 14.903 ( 2.431 -2.431 0.532) 3.479 15.182 ( 10.969 -10.969 1.127) 15.553 15.828 ( -1.262 1.262 3.711) 4.117 17.789 ( 14.574 -14.574 -0.226) 20.612 ======================= Grid point 113 (75/165) ======================= q-point: (-0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.630 ( -2.006 2.006 0.000) 2.836 7.382 ( -18.166 18.166 0.000) 25.691 8.702 ( -32.218 32.218 0.000) 45.563 12.990 ( 6.817 -6.817 0.000) 9.641 13.699 ( 11.629 -11.629 0.000) 16.446 14.864 ( 1.698 -1.698 0.000) 2.401 14.918 ( 11.583 -11.583 0.000) 16.380 15.917 ( -4.911 4.911 0.000) 6.946 17.460 ( 12.997 -12.997 0.000) 18.380 ======================= Grid point 126 (76/165) ======================= q-point: ( 0.41 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.657 ( 0.000 -0.000 9.477) 9.477 5.657 ( 0.000 -0.000 9.477) 9.477 6.394 ( -0.000 0.000 -46.076) 46.076 13.324 ( -0.000 0.000 -0.968) 0.968 13.324 ( -0.000 0.000 -0.968) 0.968 14.895 ( 0.000 -0.000 31.564) 31.564 15.707 ( 0.000 -0.000 3.729) 3.729 15.707 ( 0.000 -0.000 3.729) 3.729 18.747 ( -0.000 0.000 -6.048) 6.048 ======================= Grid point 127 (77/165) ======================= q-point: ( 0.47 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.785 ( -2.103 2.103 -13.928) 14.242 5.834 ( -7.056 7.056 6.135) 11.714 6.053 ( -13.001 13.001 -15.531) 24.067 13.309 ( 0.487 -0.487 -0.687) 0.973 13.370 ( -4.509 4.509 0.287) 6.382 15.167 ( 3.948 -3.948 20.599) 21.342 15.704 ( 3.344 -3.344 2.531) 5.364 15.752 ( -0.520 0.520 3.641) 3.714 18.617 ( 5.370 -5.370 -4.634) 8.896 ======================= Grid point 128 (78/165) ======================= q-point: ( 0.53 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.565 ( -1.428 1.428 -17.143) 17.262 6.128 ( -12.939 12.939 2.918) 18.530 6.494 ( -24.920 24.920 0.126) 35.242 13.281 ( 1.430 -1.430 -0.356) 2.053 13.541 ( -8.453 8.453 1.688) 12.073 15.192 ( 7.615 -7.615 7.906) 13.360 15.609 ( 6.500 -6.500 1.247) 9.277 15.814 ( -0.651 0.651 3.421) 3.542 18.394 ( 9.744 -9.744 -2.231) 13.960 ======================= Grid point 129 (79/165) ======================= q-point: (-0.41 -0.59 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.508 ( -2.508 2.508 0.000) 3.547 6.505 ( -17.049 17.049 0.000) 24.110 7.161 ( -30.661 30.661 0.000) 43.362 13.228 ( 3.027 -3.027 0.000) 4.281 13.764 ( -7.868 7.868 0.000) 11.127 15.041 ( 7.743 -7.743 0.000) 10.951 15.430 ( 9.162 -9.162 0.000) 12.957 15.843 ( 0.024 -0.024 0.000) 0.034 18.112 ( 12.788 -12.788 0.000) 18.084 ======================= Grid point 145 (80/165) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.579 ( -0.000 0.000 -19.236) 19.236 5.805 ( 0.000 -0.000 3.089) 3.089 5.805 ( 0.000 -0.000 3.089) 3.089 13.308 ( -0.000 0.000 -0.358) 0.358 13.308 ( -0.000 0.000 -0.358) 0.358 15.421 ( 0.000 -0.000 11.694) 11.694 15.767 ( 0.000 -0.000 1.301) 1.301 15.767 ( 0.000 -0.000 1.301) 1.301 18.636 ( -0.000 0.000 -2.733) 2.733 ======================= Grid point 146 (81/165) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.448 ( 0.429 -0.429 0.000) 0.606 5.907 ( -6.965 6.965 0.000) 9.851 6.015 ( -15.068 15.068 0.000) 21.310 13.301 ( 0.485 -0.485 0.000) 0.685 13.373 ( -5.491 5.491 0.000) 7.765 15.412 ( 5.930 -5.930 0.000) 8.387 15.735 ( 3.371 -3.371 0.000) 4.768 15.803 ( -1.737 1.737 0.000) 2.457 18.558 ( 5.142 -5.142 0.000) 7.272 ======================= Grid point 330 (82/165) ======================= q-point: ( 0.18 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 0.000 23.888 39.380) 46.059 3.253 ( 0.000 61.087 34.421) 70.117 5.015 ( 0.000 18.064 88.715) 90.535 13.450 ( -0.000 0.102 -1.618) 1.621 13.466 ( -0.000 0.750 -1.122) 1.350 14.193 ( -0.000 6.874 -24.969) 25.898 14.827 ( -0.000 -13.568 5.030) 14.470 15.031 ( 0.000 3.171 4.915) 5.850 19.137 ( -0.000 -8.555 -2.604) 8.943 ======================= Grid point 331 (83/165) ======================= q-point: ( 0.24 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( -25.248 23.454 32.324) 47.248 4.415 ( -8.141 58.319 31.450) 66.757 6.292 ( -7.689 22.961 76.728) 80.458 13.380 ( -0.387 -1.456 -9.896) 10.010 13.469 ( 0.463 0.653 -0.034) 0.801 14.014 ( -2.537 7.735 -21.853) 23.320 14.709 ( -1.458 -18.559 5.760) 19.487 15.104 ( 6.921 5.023 6.247) 10.591 18.943 ( 4.687 -11.902 -4.910) 13.702 ======================= Grid point 332 (84/165) ======================= q-point: ( 0.29 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.525 ( -35.713 21.051 25.141) 48.483 5.536 ( -10.279 49.311 30.207) 58.734 7.538 ( -13.598 27.587 60.812) 68.147 13.197 ( -1.608 -0.726 -19.746) 19.824 13.454 ( 2.135 -0.317 -0.719) 2.275 13.920 ( -2.637 4.963 -12.429) 13.641 14.562 ( -2.527 -21.855 6.177) 22.851 15.135 ( 13.193 6.695 7.388) 16.537 18.628 ( 8.945 -14.842 -7.563) 18.907 ======================= Grid point 333 (85/165) ======================= q-point: ( 0.35 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.467 ( -38.769 18.370 19.093) 46.958 6.517 ( -8.938 37.463 28.232) 47.753 8.688 ( -18.300 31.005 41.483) 54.928 12.962 ( -3.389 1.252 -24.060) 24.330 13.387 ( 3.755 -2.874 -1.647) 5.007 13.885 ( -1.001 0.866 -3.432) 3.678 14.405 ( -2.808 -22.220 6.665) 23.368 15.130 ( 18.222 8.351 8.596) 21.810 18.204 ( 12.796 -17.239 -9.885) 23.636 ======================= Grid point 334 (86/165) ======================= q-point: ( 0.41 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.319 ( -37.262 15.456 14.165) 42.755 7.278 ( -5.530 24.396 22.549) 33.678 9.659 ( -21.277 31.019 18.990) 42.137 12.764 ( -4.928 3.120 -21.044) 21.837 13.260 ( 4.508 -6.194 -2.082) 7.938 13.873 ( 0.473 -3.648 3.185) 4.865 14.278 ( -1.438 -17.929 8.713) 19.986 15.119 ( 21.034 10.470 10.904) 25.902 17.692 ( 15.634 -18.646 -11.385) 26.865 ======================= Grid point 335 (87/165) ======================= q-point: ( 0.47 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.037 ( -31.541 11.916 10.045) 35.182 7.735 ( -1.204 11.474 10.954) 15.908 10.344 ( -22.064 24.439 -3.214) 33.082 12.671 ( -5.825 4.478 -12.887) 14.835 13.096 ( 4.120 -8.047 -1.965) 9.251 13.850 ( 0.404 -6.976 4.386) 8.250 14.238 ( 3.412 -9.830 13.958) 17.410 15.163 ( 20.697 12.347 16.156) 29.014 17.147 ( 15.478 -17.685 -11.296) 26.075 ======================= Grid point 336 (88/165) ======================= q-point: ( 0.53 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.563 ( -20.881 6.856 5.822) 22.736 7.831 ( 3.005 0.716 -4.648) 5.581 10.681 ( -21.134 9.541 -16.842) 28.658 12.683 ( -5.865 3.317 -6.472) 9.343 12.953 ( 2.289 -4.982 -0.874) 5.552 13.816 ( 0.557 -3.498 2.172) 4.155 14.262 ( 10.723 -3.068 15.613) 19.188 15.286 ( 20.612 7.571 22.441) 31.397 16.715 ( 7.441 -9.224 -6.474) 13.504 ======================= Grid point 348 (89/165) ======================= q-point: ( 0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( 0.000 15.952 35.700) 39.102 4.065 ( 0.000 51.594 33.351) 61.434 7.006 ( 0.000 8.184 76.270) 76.708 13.239 ( -0.000 -4.679 -20.196) 20.731 13.458 ( 0.000 1.574 -0.258) 1.595 13.664 ( -0.000 10.844 -12.871) 16.830 14.960 ( -0.000 -13.282 6.140) 14.633 15.167 ( 0.000 3.815 6.447) 7.491 19.072 ( -0.000 -11.297 -2.982) 11.683 ======================= Grid point 349 (90/165) ======================= q-point: ( 0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.279 ( -20.611 16.613 28.698) 39.043 5.126 ( -8.186 54.897 28.346) 62.324 7.949 ( -3.604 11.317 58.341) 59.538 12.919 ( -0.378 -2.226 -24.612) 24.715 13.462 ( 2.385 1.954 -0.606) 3.142 13.711 ( -3.926 8.202 -4.215) 10.023 14.854 ( -1.741 -18.756 6.491) 19.923 15.264 ( 6.691 5.688 7.091) 11.288 18.833 ( 5.592 -15.670 -4.429) 17.218 ======================= Grid point 350 (91/165) ======================= q-point: ( 0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.085 ( -31.534 15.354 21.707) 41.247 6.183 ( -11.206 49.218 24.351) 56.044 8.719 ( -7.144 16.303 32.417) 36.982 12.649 ( -1.366 -0.670 -18.771) 18.832 13.428 ( 4.509 0.941 -1.418) 4.819 13.831 ( -4.133 5.104 2.776) 7.130 14.716 ( -3.183 -22.321 6.747) 23.534 15.313 ( 12.547 7.418 7.543) 16.412 18.469 ( 10.504 -18.904 -5.921) 22.422 ======================= Grid point 351 (92/165) ======================= q-point: ( 0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.884 ( -36.115 13.466 15.874) 41.685 7.083 ( -9.400 36.032 18.804) 41.716 9.269 ( -11.695 23.670 2.211) 26.494 12.509 ( -1.731 0.360 -7.207) 7.421 13.342 ( 6.426 -1.047 -2.017) 6.816 13.984 ( -2.957 -0.404 10.126) 10.557 14.579 ( -3.740 -21.000 7.921) 22.754 15.333 ( 16.281 9.557 8.380) 20.655 18.004 ( 14.609 -21.094 -7.002) 26.597 ======================= Grid point 352 (93/165) ======================= q-point: ( 0.47 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.621 ( -35.950 11.038 11.178) 39.233 7.639 ( -3.779 17.873 5.506) 19.080 9.656 ( -17.062 30.388 -17.302) 38.909 12.516 ( -1.165 1.343 2.667) 3.205 13.205 ( 7.884 -3.031 -2.525) 8.816 14.073 ( -2.617 -13.854 11.117) 17.954 14.544 ( 0.349 -8.783 13.678) 16.259 15.385 ( 14.968 12.573 11.367) 22.613 17.471 ( 17.186 -21.856 -7.153) 28.709 ======================= Grid point 353 (94/165) ======================= q-point: ( 0.53 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.240 ( -30.783 7.307 6.307) 32.260 7.721 ( 1.315 4.684 -14.167) 14.979 10.006 ( -20.152 25.912 -18.345) 37.604 12.601 ( 0.129 1.930 6.054) 6.355 13.035 ( 8.033 -3.140 -3.033) 9.143 14.008 ( -3.395 -19.212 7.899) 21.048 14.613 ( 12.284 -0.041 15.272) 19.599 15.581 ( 7.791 12.938 18.328) 23.749 16.947 ( 15.616 -18.654 -5.152) 24.867 ======================= Grid point 354 (95/165) ======================= q-point: (-0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.357 ( 0.605 -3.131 -30.439) 30.606 7.734 ( -16.027 3.727 4.047) 16.945 10.261 ( -19.946 7.450 -14.466) 25.741 12.663 ( 2.013 -1.485 3.621) 4.401 12.910 ( 5.822 4.490 -2.397) 7.733 13.929 ( -2.746 -14.364 7.024) 16.224 14.579 ( 21.211 3.155 9.713) 23.541 15.810 ( 10.439 -2.520 18.827) 21.674 16.676 ( 2.172 0.369 4.199) 4.742 ======================= Grid point 355 (96/165) ======================= q-point: (-0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.828 ( 6.498 -6.735 -38.463) 39.585 7.898 ( -2.917 -4.970 2.572) 6.311 10.270 ( -14.817 -14.990 -12.293) 24.400 12.602 ( -0.026 -5.537 -1.433) 5.720 12.971 ( 3.808 15.928 -0.652) 16.390 13.906 ( -0.861 -7.189 6.942) 10.030 14.436 ( 21.923 3.639 3.800) 22.545 15.718 ( 13.139 -14.466 14.458) 24.308 16.988 ( -8.993 17.602 14.179) 24.326 ======================= Grid point 356 (97/165) ======================= q-point: (-0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.166 ( 10.739 -10.258 -38.173) 40.960 7.718 ( 12.698 -17.897 -0.353) 21.947 9.952 ( 1.241 -29.047 -11.040) 31.099 12.564 ( -9.643 -4.288 -3.144) 11.012 13.139 ( 2.862 18.997 -0.354) 19.215 13.927 ( 1.969 -2.468 6.015) 6.794 14.282 ( 14.521 4.978 0.231) 15.352 15.592 ( 10.107 -11.937 14.236) 21.150 17.505 ( -10.503 20.009 13.469) 26.308 ======================= Grid point 357 (98/165) ======================= q-point: (-0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.442 ( 15.890 -14.297 -31.888) 38.389 7.182 ( 22.746 -32.704 -2.708) 39.928 9.306 ( 25.297 -31.961 -8.945) 41.731 12.670 ( -20.495 -2.494 -2.786) 20.833 13.320 ( 1.435 14.519 0.681) 14.605 13.916 ( 2.839 -3.579 2.936) 5.430 14.253 ( 6.671 12.188 -0.854) 13.920 15.515 ( 8.396 -9.284 11.534) 17.021 18.001 ( -9.915 19.544 9.569) 23.913 ======================= Grid point 358 (99/165) ======================= q-point: (-0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.711 ( 22.052 -18.740 -19.457) 34.872 6.376 ( 27.193 -45.882 -3.024) 53.420 8.417 ( 47.744 -29.307 -5.288) 56.270 12.902 ( -24.818 -0.704 -1.387) 24.866 13.446 ( 0.646 6.410 1.166) 6.547 13.872 ( -2.958 -5.309 -0.085) 6.078 14.364 ( 5.329 18.826 -0.794) 19.582 15.428 ( 7.657 -7.823 6.446) 12.703 18.420 ( -8.538 17.974 4.869) 20.486 ======================= Grid point 359 (100/165) ======================= q-point: (-0.12 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.043 ( 28.371 -22.543 -0.000) 36.237 5.414 ( 29.268 -55.210 0.000) 62.488 7.383 ( 65.045 -25.716 -0.000) 69.944 13.175 ( -20.561 1.140 0.000) 20.593 13.483 ( 0.841 0.702 -0.000) 1.096 13.885 ( -12.351 -6.989 0.000) 14.192 14.533 ( 5.727 20.771 -0.000) 21.546 15.294 ( 7.080 -6.619 -0.000) 9.692 18.739 ( -6.731 15.434 -0.000) 16.838 ======================= Grid point 366 (101/165) ======================= q-point: ( 0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.340 ( 0.000 10.345 29.289) 31.062 4.806 ( 0.000 45.229 28.589) 53.507 8.437 ( 0.000 3.982 38.293) 38.499 12.720 ( -0.000 -4.814 -13.847) 14.660 13.447 ( 0.000 2.547 -0.631) 2.624 13.543 ( 0.000 8.902 -1.043) 8.963 15.116 ( -0.000 -13.497 6.872) 15.146 15.329 ( 0.000 4.145 7.076) 8.201 18.991 ( -0.000 -12.420 -3.866) 13.007 ======================= Grid point 367 (102/165) ======================= q-point: ( 0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.893 ( -18.419 10.718 22.877) 31.265 5.741 ( -6.893 51.434 23.061) 56.787 8.778 ( -2.023 7.305 5.881) 9.594 12.577 ( 1.147 -5.895 1.950) 6.314 13.444 ( 4.595 3.146 -0.699) 5.613 13.715 ( -6.882 9.379 4.002) 12.302 15.014 ( -1.917 -19.119 6.863) 20.404 15.435 ( 6.631 6.024 7.170) 11.474 18.728 ( 6.042 -17.183 -4.576) 18.781 ======================= Grid point 368 (103/165) ======================= q-point: ( 0.41 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.542 ( -30.004 9.678 16.716) 35.684 6.673 ( -9.193 47.010 16.413) 50.634 8.833 ( -5.371 14.132 -22.142) 26.811 12.586 ( 1.931 -5.949 13.266) 14.667 13.398 ( 7.322 2.315 -0.828) 7.724 14.003 ( -8.545 7.140 11.511) 16.016 14.880 ( -3.554 -22.086 7.040) 23.452 15.490 ( 12.159 7.984 7.291) 16.271 18.342 ( 11.229 -20.590 -4.975) 23.975 ======================= Grid point 369 (104/165) ======================= q-point: ( 0.47 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.210 ( -35.956 8.027 11.427) 38.573 7.344 ( -5.230 27.871 0.389) 28.360 8.844 ( -11.824 29.533 -29.425) 43.334 12.678 ( 2.565 -5.265 17.076) 18.053 13.302 ( 9.851 0.518 -0.970) 9.912 14.295 ( -7.040 -4.643 14.178) 16.496 14.785 ( -4.048 -14.424 9.697) 17.845 15.527 ( 14.177 10.760 8.083) 19.548 17.868 ( 15.246 -22.635 -4.586) 27.674 ======================= Grid point 370 (105/165) ======================= q-point: ( 0.53 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.829 ( -36.331 5.177 4.947) 37.031 7.410 ( -0.509 8.681 -24.766) 26.248 9.193 ( -17.005 39.626 -14.672) 45.548 12.785 ( 3.484 -4.784 16.377) 17.413 13.154 ( 11.643 -1.705 -1.135) 11.822 14.320 ( -5.234 -22.504 9.213) 24.874 14.877 ( 4.954 1.392 12.418) 13.442 15.655 ( 6.570 14.540 11.170) 19.477 17.358 ( 17.180 -22.516 -2.288) 28.414 ======================= Grid point 371 (106/165) ======================= q-point: ( 0.59 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.947 ( -4.541 -0.572 -36.958) 37.241 7.465 ( -25.618 5.911 2.784) 26.438 9.692 ( -17.649 28.221 -7.838) 34.196 12.854 ( 5.380 -4.324 12.606) 14.371 12.968 ( 11.705 -2.681 -1.765) 12.137 14.208 ( -4.043 -21.663 8.995) 23.802 14.879 ( 17.989 3.068 6.307) 19.308 15.956 ( -1.978 12.602 11.560) 17.215 16.932 ( 13.873 -15.667 4.287) 21.361 ======================= Grid point 372 (107/165) ======================= q-point: (-0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.466 ( 2.121 -2.773 -39.151) 39.306 7.828 ( -18.717 0.607 3.280) 19.012 10.032 ( -17.515 5.760 -5.827) 19.337 12.765 ( 10.424 -7.591 2.159) 13.074 12.883 ( 7.061 6.586 1.810) 9.824 14.136 ( -1.644 -15.346 10.111) 18.451 14.702 ( 21.438 1.036 0.720) 21.475 16.092 ( 6.029 -5.345 5.839) 9.950 16.911 ( -1.442 8.191 13.067) 15.489 ======================= Grid point 373 (108/165) ======================= q-point: (-0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.941 ( 6.175 -5.981 -31.486) 32.638 7.948 ( -2.430 -8.039 1.514) 8.533 10.078 ( -13.030 -18.434 -4.695) 23.057 12.590 ( 5.682 -6.515 -0.035) 8.645 12.944 ( 7.179 18.316 -1.113) 19.704 14.113 ( 1.187 -9.239 9.522) 13.320 14.450 ( 17.076 -1.716 -2.339) 17.321 15.961 ( 8.935 -9.839 6.396) 14.750 17.301 ( -8.528 18.286 10.534) 22.761 ======================= Grid point 374 (109/165) ======================= q-point: (-0.24 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.447 ( 11.030 -10.116 -17.894) 23.328 7.714 ( 13.483 -21.404 -0.045) 25.297 9.791 ( 3.610 -31.155 -3.075) 31.514 12.517 ( -6.590 -4.069 -0.921) 7.800 13.115 ( 5.465 23.923 -0.895) 24.556 14.088 ( 4.403 -7.577 6.220) 10.746 14.246 ( 8.525 1.336 -2.947) 9.119 15.818 ( 8.281 -8.800 4.738) 12.979 17.736 ( -9.634 20.088 5.271) 22.894 ======================= Grid point 375 (110/165) ======================= q-point: (-0.18 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.026 ( 16.661 -14.756 -0.000) 22.256 7.149 ( 22.855 -35.567 0.000) 42.277 9.205 ( 27.591 -31.977 0.000) 42.235 12.636 ( -19.872 -2.222 0.000) 19.996 13.322 ( 2.910 18.446 -0.000) 18.674 13.963 ( 3.344 -8.280 0.000) 8.930 14.239 ( 4.456 10.712 -0.000) 11.602 15.653 ( 7.817 -8.247 0.000) 11.363 18.118 ( -9.346 19.751 -0.000) 21.850 ======================= Grid point 384 (111/165) ======================= q-point: ( 0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.949 ( 0.000 6.120 22.025) 22.860 5.407 ( 0.000 41.271 21.927) 46.734 8.592 ( -0.000 3.780 -23.615) 23.916 12.842 ( 0.000 -11.440 20.994) 23.909 13.433 ( 0.000 3.807 -0.517) 3.842 13.591 ( 0.000 11.842 7.092) 13.803 15.279 ( -0.000 -13.638 6.812) 15.245 15.497 ( 0.000 4.290 6.885) 8.112 18.886 ( -0.000 -12.438 -5.007) 13.408 ======================= Grid point 385 (112/165) ======================= q-point: ( 0.41 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.359 ( -17.720 5.817 16.329) 24.789 6.205 ( -4.682 47.919 15.781) 50.668 8.277 ( -2.237 8.390 -40.769) 41.683 12.933 ( 1.575 -11.279 19.510) 22.591 13.441 ( 7.050 5.174 0.627) 8.767 13.939 ( -8.914 10.058 16.587) 21.348 15.176 ( -1.885 -18.928 6.744) 20.182 15.601 ( 6.574 6.354 6.724) 11.350 18.613 ( 5.977 -17.125 -5.152) 18.855 ======================= Grid point 386 (113/165) ======================= q-point: ( 0.47 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.870 ( -30.141 4.464 10.693) 32.292 6.903 ( -3.809 35.385 -0.316) 35.591 8.005 ( -7.339 24.998 -37.522) 45.680 13.015 ( 0.609 -9.278 17.100) 19.464 13.408 ( 11.273 4.469 2.624) 12.407 14.353 ( -10.273 4.050 16.613) 19.948 15.053 ( -3.053 -19.647 7.799) 21.358 15.658 ( 11.599 8.558 6.888) 15.976 18.229 ( 10.858 -20.360 -4.554) 23.520 ======================= Grid point 387 (114/165) ======================= q-point: ( 0.53 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.394 ( -35.576 1.770 1.321) 35.645 6.954 ( -1.699 10.256 -29.127) 30.927 8.344 ( -12.686 48.972 -9.044) 51.391 13.084 ( 1.148 -7.634 11.588) 13.924 13.348 ( 13.804 0.366 8.117) 16.018 14.572 ( -8.285 -13.414 8.366) 17.848 15.029 ( -1.165 -5.446 9.801) 11.273 15.719 ( 11.243 11.453 7.996) 17.931 17.784 ( 13.986 -21.679 -2.465) 25.917 ======================= Grid point 388 (115/165) ======================= q-point: ( 0.59 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.429 ( -7.427 0.537 -36.616) 37.365 7.081 ( -30.855 5.616 1.710) 31.409 9.005 ( -13.216 44.532 -3.416) 46.577 13.047 ( 7.053 -3.554 1.638) 8.066 13.288 ( 11.176 -9.542 14.576) 20.698 14.516 ( -5.107 -20.453 7.672) 22.433 15.060 ( 8.999 1.563 2.499) 9.470 15.890 ( 2.566 14.565 8.020) 16.824 17.360 ( 13.995 -19.503 2.003) 24.089 ======================= Grid point 389 (116/165) ======================= q-point: (-0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.058 ( -1.347 -0.139 -31.650) 31.679 7.542 ( -30.865 2.500 2.469) 31.064 9.580 ( -14.109 29.569 -2.568) 32.863 12.906 ( 11.166 -0.538 -1.392) 11.266 13.163 ( 9.701 -15.480 9.857) 20.758 14.440 ( -0.141 -15.666 10.514) 18.868 14.904 ( 14.895 -1.084 -3.792) 15.408 16.118 ( 0.167 11.183 3.219) 11.639 17.097 ( 7.882 -9.256 7.329) 14.196 ======================= Grid point 390 (117/165) ======================= q-point: (-0.29 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.741 ( 2.138 -2.477 -17.748) 18.047 7.881 ( -19.796 -1.283 1.136) 19.870 9.948 ( -15.599 5.676 -1.633) 16.680 12.761 ( 11.545 0.095 -0.668) 11.564 12.962 ( 10.301 -6.680 2.488) 12.528 14.382 ( 5.829 -9.315 9.553) 14.561 14.632 ( 12.617 -6.163 -5.719) 15.162 16.165 ( 5.985 -0.840 1.249) 6.172 17.158 ( -3.113 8.681 5.945) 10.972 ======================= Grid point 391 (118/165) ======================= q-point: (-0.24 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.535 ( 6.227 -5.935 -0.000) 8.602 7.966 ( -2.394 -9.133 0.000) 9.442 10.025 ( -12.434 -19.307 0.000) 22.964 12.590 ( 7.623 -6.249 -0.000) 9.857 12.930 ( 8.330 17.388 -0.000) 19.280 14.293 ( 8.757 -2.370 -0.000) 9.072 14.360 ( 7.883 -10.780 0.000) 13.355 16.035 ( 8.142 -6.843 -0.000) 10.636 17.433 ( -8.232 17.706 -0.000) 19.526 ======================= Grid point 402 (119/165) ======================= q-point: ( 0.41 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.386 ( 0.000 2.772 14.787) 15.045 5.842 ( 0.000 38.017 14.671) 40.749 7.641 ( -0.000 5.075 -49.653) 49.912 13.231 ( -0.000 -8.543 7.083) 11.098 13.423 ( 0.000 5.680 -0.386) 5.693 14.075 ( 0.000 5.443 32.601) 33.052 15.433 ( -0.000 -13.229 6.063) 14.552 15.650 ( 0.000 4.592 5.875) 7.456 18.755 ( -0.000 -11.829 -5.940) 13.237 ======================= Grid point 403 (120/165) ======================= q-point: ( 0.47 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.664 ( -17.676 1.490 9.048) 19.913 6.450 ( -1.057 36.122 1.624) 36.174 7.206 ( -3.848 19.298 -40.842) 45.335 13.236 ( -1.188 -5.586 6.181) 8.415 13.481 ( 4.602 7.559 2.645) 9.236 14.481 ( -3.637 -0.869 25.276) 25.551 15.335 ( -1.397 -16.761 6.892) 18.176 15.748 ( 6.063 6.869 5.504) 10.689 18.486 ( 5.532 -16.181 -5.361) 17.921 ======================= Grid point 404 (121/165) ======================= q-point: ( 0.53 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.995 ( -27.058 -1.620 -5.064) 27.575 6.478 ( -3.283 9.590 -24.727) 26.724 7.538 ( -8.267 52.710 -3.512) 53.470 13.242 ( 2.161 -3.003 3.119) 4.840 13.573 ( 4.481 4.453 9.656) 11.539 14.697 ( -6.179 -9.493 10.733) 15.605 15.257 ( 0.399 -12.886 9.029) 15.740 15.810 ( 9.458 8.800 5.695) 14.119 18.130 ( 9.619 -18.844 -3.607) 21.462 ======================= Grid point 405 (122/165) ======================= q-point: ( 0.59 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.931 ( -8.439 0.345 -29.081) 30.283 6.668 ( -30.106 4.702 0.912) 30.484 8.264 ( -9.059 53.222 -0.667) 53.991 13.178 ( 7.289 -1.813 0.594) 7.535 13.664 ( 4.900 -5.344 12.980) 14.868 14.699 ( -8.491 -14.455 2.894) 17.013 15.197 ( 6.608 -5.986 4.072) 9.802 15.888 ( 7.834 10.982 5.636) 14.620 17.749 ( 11.437 -19.067 -0.657) 22.243 ======================= Grid point 406 (123/165) ======================= q-point: (-0.35 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.722 ( -3.830 1.123 -17.555) 18.003 7.130 ( -35.858 2.541 1.276) 35.970 8.962 ( -10.260 45.681 -0.716) 46.825 13.048 ( 10.734 -1.994 -0.246) 10.920 13.580 ( 7.032 -17.721 7.249) 20.397 14.686 ( -4.760 -9.920 5.791) 12.434 15.025 ( 10.863 -5.563 -3.600) 12.724 16.017 ( 4.064 13.691 2.675) 14.530 17.415 ( 10.174 -15.784 1.725) 18.858 ======================= Grid point 407 (124/165) ======================= q-point: (-0.29 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.653 ( -1.089 -0.037 0.000) 1.089 7.571 ( -31.896 1.349 0.000) 31.925 9.551 ( -12.661 30.150 -0.000) 32.701 12.889 ( 11.996 -0.747 -0.000) 12.020 13.286 ( 9.416 -19.991 0.000) 22.097 14.645 ( 6.874 -6.497 -0.000) 9.458 14.777 ( 7.593 -8.868 0.000) 11.674 16.152 ( 2.736 11.274 -0.000) 11.601 17.195 ( 5.107 -6.780 0.000) 8.488 ======================= Grid point 420 (125/165) ======================= q-point: ( 0.47 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.645 ( 0.000 -0.893 6.314) 6.377 6.083 ( 0.000 28.877 3.025) 29.035 6.509 ( -0.000 14.152 -38.059) 40.605 13.308 ( 0.000 -1.306 1.370) 1.893 13.414 ( 0.000 7.253 -0.346) 7.261 14.835 ( 0.000 -5.323 27.247) 27.763 15.567 ( -0.000 -11.095 5.393) 12.337 15.767 ( 0.000 4.990 3.881) 6.322 18.614 ( -0.000 -10.965 -5.594) 12.310 ======================= Grid point 421 (126/165) ======================= q-point: ( 0.53 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.687 ( -12.085 -4.102 -12.807) 18.080 6.094 ( -4.900 7.979 -12.911) 15.949 6.834 ( -4.210 49.658 0.549) 49.839 13.309 ( 2.567 0.276 1.235) 2.862 13.543 ( -3.683 9.544 2.134) 10.451 14.958 ( -0.088 -14.403 12.965) 19.379 15.510 ( 1.214 -10.475 7.499) 12.940 15.852 ( 4.226 6.903 3.076) 8.658 18.372 ( 4.941 -14.903 -3.835) 16.163 ======================= Grid point 422 (127/165) ======================= q-point: ( 0.59 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.564 ( -7.650 -0.719 -15.957) 17.710 6.298 ( -23.635 4.370 0.266) 24.038 7.530 ( -5.807 54.793 0.506) 55.102 13.272 ( 6.129 0.461 0.361) 6.157 13.749 ( -5.117 7.294 4.109) 9.812 14.850 ( -3.403 -19.664 2.825) 20.155 15.429 ( 6.935 -8.460 4.248) 11.735 15.912 ( 5.979 8.016 2.424) 10.290 18.068 ( 8.370 -17.181 -1.414) 19.163 ======================= Grid point 423 (128/165) ======================= q-point: (-0.35 -0.59 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.546 ( -5.661 1.036 0.000) 5.755 6.689 ( -33.463 2.764 0.000) 33.577 8.259 ( -7.599 53.514 -0.000) 54.051 13.183 ( 8.905 -0.808 -0.000) 8.942 13.833 ( 0.855 -6.083 0.000) 6.143 14.730 ( -8.477 -12.499 0.000) 15.103 15.240 ( 11.035 -8.642 -0.000) 14.017 15.959 ( 6.618 10.381 -0.000) 12.311 17.743 ( 10.048 -17.564 0.000) 20.235 ======================= Grid point 439 (129/165) ======================= q-point: ( 0.53 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.506 ( -0.000 -4.234 -14.086) 14.709 5.894 ( -0.000 5.832 -1.241) 5.963 6.293 ( -0.000 38.591 1.728) 38.630 13.327 ( 0.000 1.486 0.340) 1.524 13.408 ( -0.000 8.085 -0.144) 8.086 15.265 ( -0.000 -13.324 8.481) 15.794 15.690 ( 0.000 -5.964 4.145) 7.263 15.826 ( -0.000 4.853 0.953) 4.945 18.512 ( 0.000 -10.228 -2.502) 10.529 ======================= Grid point 440 (130/165) ======================= q-point: (-0.41 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.410 ( -4.834 -2.297 0.000) 5.352 6.026 ( -12.682 4.831 0.000) 13.571 6.855 ( -3.198 49.834 -0.000) 49.936 13.322 ( 4.298 1.913 -0.000) 4.704 13.570 ( -6.863 10.583 -0.000) 12.613 15.101 ( 0.081 -19.972 0.000) 19.972 15.619 ( 4.551 -6.748 0.000) 8.140 15.888 ( 2.100 6.317 -0.000) 6.657 18.323 ( 4.638 -14.224 0.000) 14.961 ======================= Grid point 661 (131/165) ======================= q-point: ( 0.35 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.659 ( 0.000 15.450 23.274) 27.936 6.056 ( 0.000 54.148 24.810) 59.561 8.641 ( 0.000 14.882 34.497) 37.571 12.632 ( -0.000 -1.948 -17.527) 17.635 13.500 ( 0.000 0.363 0.702) 0.791 13.763 ( 0.000 8.933 0.119) 8.934 14.676 ( -0.000 -21.897 6.364) 22.803 15.467 ( 0.000 7.138 7.357) 10.251 18.598 ( -0.000 -19.590 -5.329) 20.302 ======================= Grid point 662 (132/165) ======================= q-point: ( 0.41 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.175 ( -18.204 12.313 16.908) 27.729 6.940 ( -2.906 44.429 20.024) 48.820 9.105 ( -3.005 21.974 4.373) 22.606 12.485 ( -0.428 -1.421 -3.814) 4.093 13.472 ( 3.535 -3.838 1.625) 5.465 13.915 ( -2.027 7.462 5.790) 9.660 14.505 ( -1.859 -20.302 6.554) 21.414 15.610 ( 6.153 8.415 7.609) 12.907 18.249 ( 5.466 -22.044 -6.108) 23.518 ======================= Grid point 663 (133/165) ======================= q-point: ( 0.47 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.764 ( -31.207 8.703 11.131) 34.257 7.573 ( -1.792 25.810 8.186) 27.136 9.387 ( -6.507 31.796 -16.680) 36.491 12.509 ( 0.187 -0.074 7.824) 7.827 13.367 ( 4.863 -9.236 2.288) 10.686 14.052 ( 1.543 -2.955 7.896) 8.571 14.467 ( -5.246 -7.121 11.418) 14.443 15.712 ( 10.518 10.426 8.201) 16.928 17.810 ( 10.441 -23.166 -6.387) 26.200 ======================= Grid point 664 (134/165) ======================= q-point: ( 0.53 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.368 ( -38.379 5.418 6.168) 39.247 7.742 ( 0.590 8.302 -13.813) 16.127 9.667 ( -8.897 32.287 -16.494) 37.332 12.631 ( 1.790 1.868 11.785) 12.066 13.203 ( 5.013 -12.183 2.256) 13.366 14.010 ( 4.562 -7.392 5.368) 10.211 14.694 ( -3.907 1.102 18.167) 18.615 15.826 ( 10.935 13.624 9.508) 19.889 17.318 ( 14.097 -22.367 -5.199) 26.945 ======================= Grid point 665 (135/165) ======================= q-point: ( 0.59 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.913 ( -37.090 2.342 -1.294) 37.186 7.517 ( -0.043 1.046 -26.959) 26.979 9.902 ( -9.389 13.503 -11.219) 19.908 12.763 ( 4.778 2.871 10.644) 12.015 13.041 ( 4.608 -7.626 1.903) 9.111 13.947 ( 5.251 -2.844 4.960) 7.763 14.911 ( 5.125 0.318 15.223) 16.065 16.001 ( 7.197 11.067 10.286) 16.735 16.884 ( 13.054 -13.767 0.792) 18.989 ======================= Grid point 679 (136/165) ======================= q-point: ( 0.41 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.139 ( 0.000 9.245 17.147) 19.481 6.572 ( 0.000 50.924 18.165) 54.067 8.775 ( -0.000 13.297 -22.308) 25.970 12.610 ( 0.000 -7.410 14.504) 16.287 13.529 ( 0.000 2.781 1.965) 3.405 13.858 ( 0.000 10.443 8.360) 13.377 14.834 ( -0.000 -22.351 6.949) 23.407 15.640 ( 0.000 7.566 7.232) 10.466 18.478 ( -0.000 -21.066 -4.921) 21.633 ======================= Grid point 680 (137/165) ======================= q-point: ( 0.47 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.510 ( -17.794 6.512 11.256) 22.039 7.266 ( -1.544 34.362 4.594) 34.702 8.681 ( -2.990 28.901 -30.935) 42.440 12.720 ( 0.873 -6.107 17.616) 18.665 13.532 ( 7.377 -0.336 3.495) 8.170 14.128 ( -5.559 5.330 11.491) 13.833 14.684 ( -2.840 -18.551 8.933) 20.785 15.789 ( 6.118 9.262 7.474) 13.382 18.121 ( 5.583 -23.388 -4.883) 24.536 ======================= Grid point 681 (138/165) ======================= q-point: ( 0.53 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.965 ( -31.186 3.511 5.552) 31.871 7.396 ( -0.560 9.726 -25.518) 27.314 8.940 ( -5.681 45.911 -12.142) 47.828 12.848 ( 1.769 -4.178 16.443) 17.057 13.432 ( 10.020 -5.814 3.469) 12.093 14.247 ( -0.225 -10.713 7.872) 13.296 14.782 ( -8.640 -0.653 14.099) 16.549 15.904 ( 10.098 11.783 7.963) 17.442 17.691 ( 10.098 -23.914 -3.739) 26.226 ======================= Grid point 682 (139/165) ======================= q-point: ( 0.59 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.421 ( -35.704 0.748 -4.673) 36.016 7.105 ( -3.647 3.626 -31.870) 32.282 9.434 ( -5.468 36.172 -3.618) 36.762 12.956 ( 3.344 -2.459 13.066) 13.709 13.253 ( 10.198 -9.188 2.408) 13.937 14.184 ( 3.104 -11.114 9.303) 14.823 15.038 ( -4.173 2.184 8.921) 10.088 16.043 ( 8.590 14.299 8.729) 18.827 17.259 ( 12.155 -20.712 0.090) 24.015 ======================= Grid point 683 (140/165) ======================= q-point: (-0.35 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.432 ( -7.493 -0.216 -35.767) 36.544 7.144 ( -32.253 0.307 -2.256) 32.333 9.760 ( -5.249 12.120 -2.352) 13.416 13.008 ( 6.499 -4.497 8.661) 11.725 13.064 ( 9.662 -0.104 0.315) 9.667 14.158 ( 4.351 -7.855 12.673) 15.532 15.073 ( 7.322 -0.582 -1.676) 7.534 16.204 ( 5.532 6.169 7.016) 10.858 17.005 ( 7.490 -4.910 7.732) 11.832 ======================= Grid point 684 (141/165) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.032 ( 1.252 -2.011 -31.399) 31.488 7.530 ( -31.741 -2.880 0.528) 31.876 9.773 ( -7.579 -16.909 -2.653) 18.719 12.851 ( 12.810 -5.194 2.438) 14.036 13.111 ( 6.442 14.636 1.402) 16.052 14.184 ( 5.082 -5.533 13.784) 15.698 14.844 ( 14.042 -3.501 -9.149) 17.121 16.167 ( 8.577 -7.886 5.877) 13.050 17.177 ( -2.128 16.346 9.841) 19.198 ======================= Grid point 685 (142/165) ======================= q-point: (-0.24 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.650 ( 6.113 -5.041 -17.711) 19.402 7.751 ( -14.059 -10.309 0.161) 17.435 9.542 ( -14.756 -35.117 -2.347) 38.163 12.666 ( 14.095 -2.018 0.864) 14.265 13.263 ( 6.487 20.651 0.699) 21.657 14.213 ( 6.008 -4.581 10.976) 13.325 14.510 ( 13.202 -2.457 -10.211) 16.870 16.019 ( 8.737 -9.382 4.459) 13.573 17.559 ( -5.547 22.451 5.461) 23.762 ======================= Grid point 686 (143/165) ======================= q-point: (-0.18 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.359 ( 11.334 -8.743 -0.000) 14.314 7.552 ( 9.037 -28.353 0.000) 29.758 9.314 ( -16.460 -31.942 0.000) 35.934 12.513 ( 9.634 0.479 -0.000) 9.646 13.422 ( 5.298 15.299 -0.000) 16.190 14.100 ( 7.782 -10.446 0.000) 13.026 14.376 ( 7.493 11.729 -0.000) 13.918 15.840 ( 8.034 -8.887 0.000) 11.980 17.937 ( -6.194 23.364 -0.000) 24.172 ======================= Grid point 697 (144/165) ======================= q-point: ( 0.47 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.470 ( 0.000 4.034 10.663) 11.401 6.862 ( 0.000 38.602 3.136) 38.729 7.926 ( -0.000 24.125 -39.260) 46.080 13.018 ( 0.000 -8.369 14.817) 17.017 13.586 ( 0.000 6.545 2.479) 6.998 14.191 ( 0.000 3.658 18.973) 19.322 15.012 ( -0.000 -20.348 8.360) 21.999 15.805 ( 0.000 8.340 6.527) 10.590 18.360 ( -0.000 -20.767 -5.022) 21.366 ======================= Grid point 698 (145/165) ======================= q-point: ( 0.53 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.699 ( -17.552 1.433 4.087) 18.079 6.929 ( -0.530 8.648 -32.172) 33.319 8.180 ( -2.782 54.305 -6.494) 54.762 13.101 ( 0.323 -5.277 12.793) 13.842 13.633 ( 8.168 1.911 4.759) 9.644 14.390 ( -5.612 -6.730 8.943) 12.521 14.953 ( -2.576 -11.742 13.673) 18.206 15.956 ( 5.973 10.564 6.357) 13.700 18.015 ( 5.053 -22.717 -3.994) 23.612 ======================= Grid point 699 (146/165) ======================= q-point: ( 0.59 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.963 ( -26.567 -1.019 -9.553) 28.250 6.640 ( -5.856 4.917 -26.668) 27.742 8.836 ( -3.049 51.546 -0.068) 51.637 13.168 ( 3.235 -3.018 9.313) 10.310 13.547 ( 9.445 -9.662 6.301) 14.909 14.412 ( -3.231 -9.030 5.929) 11.275 15.069 ( -4.318 -3.632 9.014) 10.634 16.079 ( 9.187 13.415 6.400) 17.473 17.630 ( 8.199 -22.163 -1.395) 23.672 ======================= Grid point 700 (147/165) ======================= q-point: ( 0.65 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.937 ( -10.947 0.240 -27.592) 29.685 6.732 ( -29.564 1.030 -2.784) 29.713 9.406 ( -2.565 37.056 -0.000) 37.145 13.156 ( 8.703 0.107 3.517) 9.387 13.351 ( 6.546 -17.504 5.378) 19.446 14.445 ( 0.915 -5.788 12.103) 13.447 15.089 ( 0.727 -3.564 -3.761) 5.232 16.222 ( 7.919 14.947 5.732) 17.860 17.299 ( 7.882 -16.687 2.454) 18.617 ======================= Grid point 701 (148/165) ======================= q-point: (-0.29 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.736 ( -3.043 0.087 -17.383) 17.648 7.134 ( -37.835 -1.566 0.103) 37.868 9.735 ( -2.868 11.998 -0.301) 12.340 13.063 ( 12.872 2.079 -0.080) 13.039 13.149 ( 5.332 -9.953 2.900) 11.658 14.515 ( 5.116 -6.195 16.237) 18.116 14.883 ( 7.056 -5.205 -12.849) 15.556 16.326 ( 7.925 6.793 2.804) 10.808 17.161 ( 2.423 -0.826 3.991) 4.741 ======================= Grid point 702 (149/165) ======================= q-point: (-0.24 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.629 ( 1.526 -1.947 0.000) 2.474 7.536 ( -32.699 -3.668 0.000) 32.904 9.744 ( -6.182 -17.746 0.000) 18.792 12.880 ( 13.362 -4.658 -0.000) 14.150 13.124 ( 7.494 14.436 -0.000) 16.265 14.510 ( 6.398 -11.194 0.000) 12.893 14.573 ( 11.796 -1.433 -0.000) 11.883 16.242 ( 9.267 -5.037 -0.000) 10.548 17.299 ( -3.339 16.184 -0.000) 16.525 ======================= Grid point 715 (150/165) ======================= q-point: ( 0.53 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.621 ( -0.000 -0.998 0.459) 1.099 6.450 ( -0.000 7.066 -30.769) 31.570 7.453 ( -0.000 56.127 -1.791) 56.155 13.265 ( 0.000 -2.239 6.882) 7.237 13.634 ( -0.000 9.827 1.493) 9.940 14.614 ( -0.000 -13.664 13.629) 19.299 15.252 ( -0.000 -13.222 11.957) 17.827 15.937 ( -0.000 9.250 4.289) 10.196 18.246 ( 0.000 -19.466 -4.343) 19.945 ======================= Grid point 716 (151/165) ======================= q-point: ( 0.59 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.609 ( -12.586 -2.485 -13.591) 18.689 6.254 ( -5.684 5.609 -15.103) 17.084 8.160 ( -1.494 58.058 1.198) 58.090 13.314 ( 3.355 -0.046 5.463) 6.411 13.741 ( 1.687 2.775 3.915) 5.086 14.531 ( -4.402 -16.607 3.322) 17.499 15.267 ( 0.828 -9.925 10.915) 14.776 16.074 ( 5.083 11.816 3.316) 13.284 17.938 ( 4.164 -20.913 -2.303) 21.447 ======================= Grid point 717 (152/165) ======================= q-point: ( 0.65 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.549 ( -11.067 -0.393 -14.632) 18.351 6.376 ( -21.614 2.220 -2.019) 21.821 8.848 ( -1.573 51.915 0.448) 51.941 13.293 ( 8.915 1.087 2.102) 9.223 13.685 ( 2.544 -16.895 3.788) 17.501 14.518 ( -7.613 -1.943 2.623) 8.284 15.197 ( 4.091 -11.011 2.264) 11.963 16.188 ( 7.662 14.617 2.444) 16.683 17.616 ( 6.197 -19.853 -0.093) 20.798 ======================= Grid point 718 (153/165) ======================= q-point: (-0.29 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.566 ( -7.007 0.742 0.000) 7.046 6.714 ( -33.751 -0.354 0.000) 33.753 9.408 ( -1.602 37.332 -0.000) 37.367 13.188 ( 12.359 1.396 -0.000) 12.437 13.425 ( 3.113 -21.885 0.000) 22.105 14.651 ( -4.266 3.728 0.000) 5.665 14.980 ( 7.421 -12.881 0.000) 14.866 16.292 ( 8.012 15.382 -0.000) 17.343 17.335 ( 5.703 -14.753 0.000) 15.817 ======================= Grid point 733 (154/165) ======================= q-point: ( 0.59 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.416 ( -0.000 -3.157 -11.667) 12.087 6.035 ( -0.000 5.656 -4.192) 7.040 7.475 ( -0.000 57.294 1.099) 57.304 13.371 ( 0.000 2.040 2.202) 3.002 13.657 ( -0.000 11.462 0.467) 11.472 14.806 ( -0.000 -23.746 3.438) 23.994 15.505 ( -0.000 -9.449 6.937) 11.722 15.999 ( 0.000 9.839 0.986) 9.888 18.170 ( 0.000 -18.075 -1.809) 18.165 ======================= Grid point 734 (155/165) ======================= q-point: (-0.35 -0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.360 ( -7.453 -1.651 0.000) 7.634 6.133 ( -10.848 3.873 0.000) 11.519 8.177 ( -1.064 57.874 -0.000) 57.884 13.376 ( 5.984 2.385 -0.000) 6.442 13.792 ( -2.787 3.265 -0.000) 4.293 14.567 ( -3.938 -19.258 0.000) 19.657 15.405 ( 3.227 -11.239 0.000) 11.693 16.112 ( 4.245 12.419 -0.000) 13.124 17.910 ( 3.697 -19.831 0.000) 20.173 ======================= Grid point 991 (156/165) ======================= q-point: ( 0.53 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.563 ( -0.000 3.527 5.717) 6.718 7.388 ( -0.000 10.151 -25.740) 27.670 8.878 ( -0.000 47.592 -10.944) 48.834 12.869 ( -0.000 -3.602 16.235) 16.630 13.559 ( 0.000 -13.200 5.759) 14.402 14.277 ( -0.000 6.229 5.904) 8.582 14.635 ( -0.000 -8.246 14.539) 16.715 16.032 ( 0.000 10.310 7.950) 13.019 17.813 ( 0.000 -24.169 -4.372) 24.561 ======================= Grid point 992 (157/165) ======================= q-point: ( 0.59 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.727 ( -17.362 0.818 -0.319) 17.384 7.067 ( -0.578 4.076 -37.186) 37.414 9.367 ( -1.023 39.315 -1.081) 39.343 13.012 ( 1.258 -1.482 13.662) 13.800 13.400 ( 2.535 -18.272 4.726) 19.042 14.358 ( 9.314 5.413 5.910) 12.287 14.825 ( -10.159 -0.675 12.029) 15.760 16.226 ( 4.733 10.979 8.370) 14.594 17.465 ( 4.619 -21.765 -2.514) 22.391 ======================= Grid point 993 (158/165) ======================= q-point: ( 0.65 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.945 ( -26.753 -0.512 -11.291) 29.043 6.721 ( -5.089 1.944 -27.830) 28.359 9.710 ( -0.346 15.288 0.264) 15.294 13.112 ( 2.886 -0.142 8.266) 8.757 13.243 ( 4.484 -8.679 4.765) 10.869 14.361 ( 12.263 2.081 9.777) 15.821 15.037 ( -8.559 0.590 1.610) 8.729 16.370 ( 6.839 6.836 8.128) 12.631 17.182 ( 6.150 -11.045 1.876) 12.780 ======================= Grid point 1009 (159/165) ======================= q-point: ( 0.59 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.600 ( -0.000 -0.790 -4.122) 4.197 6.587 ( -0.000 4.789 -32.268) 32.622 8.805 ( -0.000 53.170 1.034) 53.180 13.206 ( 0.000 -2.720 11.827) 12.135 13.671 ( 0.000 -13.011 3.352) 13.436 14.374 ( -0.000 1.786 2.561) 3.122 14.999 ( -0.000 -8.583 14.188) 16.582 16.200 ( 0.000 12.476 5.729) 13.729 17.730 ( 0.000 -22.940 -2.588) 23.086 ======================= Grid point 1010 (160/165) ======================= q-point: ( 0.65 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.566 ( -13.075 -1.234 -13.621) 18.921 6.358 ( -4.979 3.111 -16.933) 17.922 9.384 ( -0.099 39.655 1.229) 39.674 13.287 ( 2.471 -3.859 9.222) 10.298 13.474 ( 3.183 -16.824 1.287) 17.171 14.481 ( 1.497 9.058 4.140) 10.071 15.036 ( -2.766 -9.205 5.453) 11.051 16.392 ( 4.495 13.593 5.075) 15.190 17.434 ( 3.059 -19.624 -0.297) 19.863 ======================= Grid point 1011 (161/165) ======================= q-point: (-0.29 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.548 ( -12.857 0.340 -13.719) 18.805 6.399 ( -19.107 -0.339 -3.734) 19.472 9.726 ( 0.724 14.905 0.539) 14.932 13.230 ( 1.905 -9.576 2.100) 9.987 13.333 ( 8.975 0.654 2.282) 9.284 14.618 ( 3.494 3.203 10.328) 11.364 14.952 ( -0.352 -6.473 -6.882) 9.454 16.516 ( 6.972 8.270 3.475) 11.361 17.229 ( 2.649 -7.780 1.436) 8.343 ======================= Grid point 1012 (162/165) ======================= q-point: (-0.24 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.582 ( -6.558 0.690 0.000) 6.594 6.677 ( -32.703 -2.720 0.000) 32.816 9.709 ( 1.091 -16.041 0.000) 16.078 13.147 ( 7.968 0.134 -0.000) 7.969 13.291 ( 7.240 10.004 -0.000) 12.349 14.620 ( 3.156 -13.312 0.000) 13.681 14.820 ( 7.744 6.057 -0.000) 9.831 16.460 ( 8.431 -5.518 -0.000) 10.076 17.259 ( -0.385 12.301 -0.000) 12.307 ======================= Grid point 1027 (163/165) ======================= q-point: ( 0.65 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.359 ( -0.000 -1.683 -10.616) 10.748 6.149 ( -0.000 3.724 -6.035) 7.092 8.834 ( -0.000 53.251 0.795) 53.257 13.412 ( 0.000 1.030 4.910) 5.017 13.715 ( -0.000 -14.895 0.625) 14.909 14.410 ( -0.000 0.604 0.684) 0.912 15.243 ( -0.000 -12.599 5.578) 13.779 16.290 ( 0.000 14.316 1.812) 14.431 17.692 ( 0.000 -21.168 -0.717) 21.180 ======================= Grid point 1028 (164/165) ======================= q-point: (-0.29 -0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.334 ( -8.861 -0.550 0.000) 8.878 6.200 ( -9.161 1.636 0.000) 9.306 9.400 ( 0.183 39.710 -0.000) 39.710 13.424 ( 6.116 1.380 -0.000) 6.269 13.465 ( 0.672 -22.301 0.000) 22.311 14.534 ( -3.793 11.584 -0.000) 12.190 15.096 ( 2.368 -14.371 0.000) 14.565 16.453 ( 4.112 14.965 -0.000) 15.519 17.434 ( 2.279 -18.475 0.000) 18.615 ======================= Grid point 1322 (165/165) ======================= q-point: ( 0.71 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 1.84e-05 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.334 ( -0.000 -0.493 -9.801) 9.814 6.206 ( -0.000 1.090 -7.615) 7.692 9.737 ( -0.000 15.576 0.781) 15.596 13.251 ( -0.000 -9.207 1.747) 9.371 13.446 ( 0.000 -0.620 4.238) 4.283 14.665 ( -0.000 12.108 0.798) 12.135 14.932 ( -0.000 -11.068 2.076) 11.261 16.606 ( 0.000 7.802 3.357) 8.494 17.264 ( 0.000 -9.944 0.375) 9.951 =================== 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 3/44217 10.0 398.272 398.272 398.272 -0.000 0.000 0.000 3/44217 20.0 1902.076 1902.076 1902.076 -0.000 0.000 0.000 3/44217 30.0 1616.140 1616.140 1616.140 -0.000 0.000 0.000 3/44217 40.0 989.108 989.108 989.108 -0.000 0.000 0.000 3/44217 50.0 612.823 612.823 612.823 -0.000 0.000 0.000 3/44217 60.0 411.393 411.393 411.393 -0.000 0.000 0.000 3/44217 70.0 293.828 293.828 293.828 -0.000 0.000 0.000 3/44217 80.0 218.996 218.996 218.996 -0.000 0.000 0.000 3/44217 90.0 168.607 168.607 168.607 -0.000 0.000 0.000 3/44217 100.0 133.467 133.467 133.467 -0.000 0.000 0.000 3/44217 110.0 108.310 108.310 108.310 -0.000 0.000 0.000 3/44217 120.0 89.876 89.876 89.876 -0.000 0.000 0.000 3/44217 130.0 76.067 76.067 76.067 -0.000 0.000 0.000 3/44217 140.0 65.508 65.508 65.508 -0.000 0.000 0.000 3/44217 150.0 57.273 57.273 57.273 -0.000 0.000 0.000 3/44217 160.0 50.736 50.736 50.736 -0.000 0.000 0.000 3/44217 170.0 45.460 45.460 45.460 -0.000 0.000 0.000 3/44217 180.0 41.138 41.138 41.138 -0.000 0.000 0.000 3/44217 190.0 37.548 37.548 37.548 -0.000 0.000 0.000 3/44217 200.0 34.529 34.529 34.529 -0.000 0.000 0.000 3/44217 210.0 31.961 31.961 31.961 -0.000 0.000 0.000 3/44217 220.0 29.754 29.754 29.754 -0.000 0.000 0.000 3/44217 230.0 27.840 27.840 27.840 -0.000 0.000 0.000 3/44217 240.0 26.166 26.166 26.166 -0.000 0.000 0.000 3/44217 250.0 24.690 24.690 24.690 -0.000 0.000 0.000 3/44217 260.0 23.380 23.380 23.380 -0.000 0.000 0.000 3/44217 270.0 22.209 22.209 22.209 -0.000 0.000 0.000 3/44217 280.0 21.156 21.156 21.156 -0.000 0.000 0.000 3/44217 290.0 20.205 20.205 20.205 -0.000 0.000 0.000 3/44217 300.0 19.341 19.341 19.341 -0.000 0.000 0.000 3/44217 310.0 18.553 18.553 18.553 -0.000 0.000 0.000 3/44217 320.0 17.830 17.830 17.830 -0.000 0.000 0.000 3/44217 330.0 17.166 17.166 17.166 -0.000 0.000 0.000 3/44217 340.0 16.553 16.553 16.553 -0.000 0.000 0.000 3/44217 350.0 15.985 15.985 15.985 -0.000 0.000 0.000 3/44217 360.0 15.457 15.457 15.457 -0.000 0.000 0.000 3/44217 370.0 14.966 14.966 14.966 -0.000 0.000 0.000 3/44217 380.0 14.506 14.506 14.506 -0.000 0.000 0.000 3/44217 390.0 14.076 14.076 14.076 -0.000 0.000 0.000 3/44217 400.0 13.673 13.673 13.673 -0.000 0.000 0.000 3/44217 410.0 13.293 13.293 13.293 -0.000 0.000 0.000 3/44217 420.0 12.935 12.935 12.935 -0.000 0.000 0.000 3/44217 430.0 12.597 12.597 12.597 -0.000 0.000 0.000 3/44217 440.0 12.278 12.278 12.278 -0.000 0.000 0.000 3/44217 450.0 11.975 11.975 11.975 -0.000 0.000 0.000 3/44217 460.0 11.687 11.687 11.687 -0.000 0.000 0.000 3/44217 470.0 11.414 11.414 11.414 -0.000 0.000 0.000 3/44217 480.0 11.154 11.154 11.154 -0.000 0.000 0.000 3/44217 490.0 10.906 10.906 10.906 -0.000 0.000 0.000 3/44217 500.0 10.670 10.670 10.670 -0.000 0.000 0.000 3/44217 510.0 10.444 10.444 10.444 -0.000 0.000 0.000 3/44217 520.0 10.227 10.227 10.227 -0.000 0.000 0.000 3/44217 530.0 10.020 10.020 10.020 -0.000 0.000 0.000 3/44217 540.0 9.822 9.822 9.822 -0.000 0.000 0.000 3/44217 550.0 9.632 9.632 9.632 -0.000 0.000 0.000 3/44217 560.0 9.449 9.449 9.449 -0.000 0.000 0.000 3/44217 570.0 9.273 9.273 9.273 -0.000 0.000 0.000 3/44217 580.0 9.104 9.104 9.104 -0.000 0.000 0.000 3/44217 590.0 8.942 8.942 8.942 -0.000 0.000 0.000 3/44217 600.0 8.785 8.785 8.785 -0.000 0.000 0.000 3/44217 610.0 8.634 8.634 8.634 -0.000 0.000 0.000 3/44217 620.0 8.488 8.488 8.488 -0.000 0.000 0.000 3/44217 630.0 8.347 8.347 8.347 -0.000 0.000 0.000 3/44217 640.0 8.211 8.211 8.211 -0.000 0.000 0.000 3/44217 650.0 8.079 8.079 8.079 -0.000 0.000 0.000 3/44217 660.0 7.952 7.952 7.952 -0.000 0.000 0.000 3/44217 670.0 7.829 7.829 7.829 -0.000 0.000 0.000 3/44217 680.0 7.709 7.709 7.709 -0.000 0.000 0.000 3/44217 690.0 7.594 7.594 7.594 -0.000 0.000 0.000 3/44217 700.0 7.482 7.482 7.482 -0.000 0.000 0.000 3/44217 710.0 7.373 7.373 7.373 -0.000 0.000 0.000 3/44217 720.0 7.267 7.267 7.267 -0.000 0.000 0.000 3/44217 730.0 7.165 7.165 7.165 -0.000 0.000 0.000 3/44217 740.0 7.065 7.065 7.065 -0.000 0.000 0.000 3/44217 750.0 6.968 6.968 6.968 -0.000 0.000 0.000 3/44217 760.0 6.874 6.874 6.874 -0.000 0.000 0.000 3/44217 770.0 6.783 6.783 6.783 -0.000 0.000 0.000 3/44217 780.0 6.694 6.694 6.694 -0.000 0.000 0.000 3/44217 790.0 6.607 6.607 6.607 -0.000 0.000 0.000 3/44217 800.0 6.523 6.523 6.523 -0.000 0.000 0.000 3/44217 810.0 6.440 6.440 6.440 -0.000 0.000 0.000 3/44217 820.0 6.360 6.360 6.360 -0.000 0.000 0.000 3/44217 830.0 6.282 6.282 6.282 -0.000 0.000 0.000 3/44217 840.0 6.206 6.206 6.206 -0.000 0.000 0.000 3/44217 850.0 6.132 6.132 6.132 -0.000 0.000 0.000 3/44217 860.0 6.059 6.059 6.059 -0.000 0.000 0.000 3/44217 870.0 5.988 5.988 5.988 -0.000 0.000 0.000 3/44217 880.0 5.919 5.919 5.919 -0.000 0.000 0.000 3/44217 890.0 5.852 5.852 5.852 -0.000 0.000 0.000 3/44217 900.0 5.786 5.786 5.786 -0.000 0.000 0.000 3/44217 910.0 5.721 5.721 5.721 -0.000 0.000 0.000 3/44217 920.0 5.658 5.658 5.658 -0.000 0.000 0.000 3/44217 930.0 5.596 5.596 5.596 -0.000 0.000 0.000 3/44217 940.0 5.536 5.536 5.536 -0.000 0.000 0.000 3/44217 950.0 5.477 5.477 5.477 -0.000 0.000 0.000 3/44217 960.0 5.419 5.419 5.419 -0.000 0.000 0.000 3/44217 970.0 5.363 5.363 5.363 -0.000 0.000 0.000 3/44217 980.0 5.308 5.308 5.308 -0.000 0.000 0.000 3/44217 990.0 5.253 5.253 5.253 -0.000 0.000 0.000 3/44217 1000.0 5.200 5.200 5.200 -0.000 0.000 0.000 3/44217 Thermal conductivity related properties were written into "kappa-m171717.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|