----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:05:34]------------------------- 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 2.908312585000000 2.908312585000000 b 2.908312585000000 0.000000000000000 2.908312585000000 c 2.908312585000000 2.908312585000000 0.000000000000000 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 *3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.816625169999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.816625169999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.816625169999999 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 3 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 *5 Co 0.25000000000000 0.75000000000000 0.75000000000000 58.933 > 2 6 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 > 2 7 Co 0.75000000000000 0.75000000000000 0.25000000000000 58.933 > 2 8 Co 0.75000000000000 0.25000000000000 0.75000000000000 58.933 > 2 *9 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 3 10 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 3 11 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 3 12 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.633250339999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.633250339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.633250339999998 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 *33 Co 0.12500000000000 0.37500000000000 0.37500000000000 58.933 > 2 34 Co 0.62500000000000 0.37500000000000 0.37500000000000 58.933 > 2 35 Co 0.12500000000000 0.87500000000000 0.37500000000000 58.933 > 2 36 Co 0.62500000000000 0.87500000000000 0.37500000000000 58.933 > 2 37 Co 0.12500000000000 0.37500000000000 0.87500000000000 58.933 > 2 38 Co 0.62500000000000 0.37500000000000 0.87500000000000 58.933 > 2 39 Co 0.12500000000000 0.87500000000000 0.87500000000000 58.933 > 2 40 Co 0.62500000000000 0.87500000000000 0.87500000000000 58.933 > 2 41 Co 0.12500000000000 0.12500000000000 0.12500000000000 58.933 > 2 42 Co 0.62500000000000 0.12500000000000 0.12500000000000 58.933 > 2 43 Co 0.12500000000000 0.62500000000000 0.12500000000000 58.933 > 2 44 Co 0.62500000000000 0.62500000000000 0.12500000000000 58.933 > 2 45 Co 0.12500000000000 0.12500000000000 0.62500000000000 58.933 > 2 46 Co 0.62500000000000 0.12500000000000 0.62500000000000 58.933 > 2 47 Co 0.12500000000000 0.62500000000000 0.62500000000000 58.933 > 2 48 Co 0.62500000000000 0.62500000000000 0.62500000000000 58.933 > 2 49 Co 0.37500000000000 0.37500000000000 0.12500000000000 58.933 > 2 50 Co 0.87500000000000 0.37500000000000 0.12500000000000 58.933 > 2 51 Co 0.37500000000000 0.87500000000000 0.12500000000000 58.933 > 2 52 Co 0.87500000000000 0.87500000000000 0.12500000000000 58.933 > 2 53 Co 0.37500000000000 0.37500000000000 0.62500000000000 58.933 > 2 54 Co 0.87500000000000 0.37500000000000 0.62500000000000 58.933 > 2 55 Co 0.37500000000000 0.87500000000000 0.62500000000000 58.933 > 2 56 Co 0.87500000000000 0.87500000000000 0.62500000000000 58.933 > 2 57 Co 0.37500000000000 0.12500000000000 0.37500000000000 58.933 > 2 58 Co 0.87500000000000 0.12500000000000 0.37500000000000 58.933 > 2 59 Co 0.37500000000000 0.62500000000000 0.37500000000000 58.933 > 2 60 Co 0.87500000000000 0.62500000000000 0.37500000000000 58.933 > 2 61 Co 0.37500000000000 0.12500000000000 0.87500000000000 58.933 > 2 62 Co 0.87500000000000 0.12500000000000 0.87500000000000 58.933 > 2 63 Co 0.37500000000000 0.62500000000000 0.87500000000000 58.933 > 2 64 Co 0.87500000000000 0.62500000000000 0.87500000000000 58.933 > 2 *65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 3 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 3 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 3 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 3 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 3 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 3 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 3 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 3 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 3 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 3 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 3 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 3 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 3 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 3 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 3 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 3 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 3 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 3 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 3 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 3 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 3 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 3 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 3 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 3 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 3 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 3 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 3 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 3 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 3 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 3 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 3 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.8516785 0.0000000 0.0000000 0.0000000 19.8516785 0.0000000 0.0000000 0.0000000 19.8516785 -------------------------- Born effective charges -------------------------- 1 Ti 3.1607251 0.0000000 0.0000000 0.0000000 3.1607251 0.0000000 0.0000000 0.0000000 3.1607251 2 Co -5.3807772 0.0000000 0.0000000 0.0000000 -5.3807772 0.0000000 0.0000000 0.0000000 -5.3807772 3 Sb 2.2200521 0.0000000 0.0000000 0.0000000 2.2200521 0.0000000 0.0000000 0.0000000 2.2200521 ---------------------------------------------------------------------------- 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 2026-01-07 21:05:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:05:37]------------------------- 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 2.908312585000000 2.908312585000000 b 2.908312585000000 0.000000000000000 2.908312585000000 c 2.908312585000000 2.908312585000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.633250339999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.633250339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.633250339999998 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Co 0.12500000000000 0.37500000000000 0.37500000000000 58.933 > 33 34 Co 0.62500000000000 0.37500000000000 0.37500000000000 58.933 > 33 35 Co 0.12500000000000 0.87500000000000 0.37500000000000 58.933 > 33 36 Co 0.62500000000000 0.87500000000000 0.37500000000000 58.933 > 33 37 Co 0.12500000000000 0.37500000000000 0.87500000000000 58.933 > 33 38 Co 0.62500000000000 0.37500000000000 0.87500000000000 58.933 > 33 39 Co 0.12500000000000 0.87500000000000 0.87500000000000 58.933 > 33 40 Co 0.62500000000000 0.87500000000000 0.87500000000000 58.933 > 33 41 Co 0.12500000000000 0.12500000000000 0.12500000000000 58.933 > 33 42 Co 0.62500000000000 0.12500000000000 0.12500000000000 58.933 > 33 43 Co 0.12500000000000 0.62500000000000 0.12500000000000 58.933 > 33 44 Co 0.62500000000000 0.62500000000000 0.12500000000000 58.933 > 33 45 Co 0.12500000000000 0.12500000000000 0.62500000000000 58.933 > 33 46 Co 0.62500000000000 0.12500000000000 0.62500000000000 58.933 > 33 47 Co 0.12500000000000 0.62500000000000 0.62500000000000 58.933 > 33 48 Co 0.62500000000000 0.62500000000000 0.62500000000000 58.933 > 33 49 Co 0.37500000000000 0.37500000000000 0.12500000000000 58.933 > 33 50 Co 0.87500000000000 0.37500000000000 0.12500000000000 58.933 > 33 51 Co 0.37500000000000 0.87500000000000 0.12500000000000 58.933 > 33 52 Co 0.87500000000000 0.87500000000000 0.12500000000000 58.933 > 33 53 Co 0.37500000000000 0.37500000000000 0.62500000000000 58.933 > 33 54 Co 0.87500000000000 0.37500000000000 0.62500000000000 58.933 > 33 55 Co 0.37500000000000 0.87500000000000 0.62500000000000 58.933 > 33 56 Co 0.87500000000000 0.87500000000000 0.62500000000000 58.933 > 33 57 Co 0.37500000000000 0.12500000000000 0.37500000000000 58.933 > 33 58 Co 0.87500000000000 0.12500000000000 0.37500000000000 58.933 > 33 59 Co 0.37500000000000 0.62500000000000 0.37500000000000 58.933 > 33 60 Co 0.87500000000000 0.62500000000000 0.37500000000000 58.933 > 33 61 Co 0.37500000000000 0.12500000000000 0.87500000000000 58.933 > 33 62 Co 0.87500000000000 0.12500000000000 0.87500000000000 58.933 > 33 63 Co 0.37500000000000 0.62500000000000 0.87500000000000 58.933 > 33 64 Co 0.87500000000000 0.62500000000000 0.87500000000000 58.933 > 33 65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.8516785 0.0000000 0.0000000 0.0000000 19.8516785 0.0000000 0.0000000 0.0000000 19.8516785 -------------------------- Born effective charges -------------------------- 1 Ti 3.1607251 0.0000000 0.0000000 0.0000000 3.1607251 0.0000000 0.0000000 0.0000000 3.1607251 2 Co -5.3807772 0.0000000 0.0000000 0.0000000 -5.3807772 0.0000000 0.0000000 0.0000000 -5.3807772 3 Sb 2.2200521 0.0000000 0.0000000 0.0000000 2.2200521 0.0000000 0.0000000 0.0000000 2.2200521 ---------------------------------------------------------------------------- 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 (xyz) -0.00000004 (xyz) -0.00000004 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:05:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:05:40]------------------------- 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 2.908312585000000 2.908312585000000 b 2.908312585000000 0.000000000000000 2.908312585000000 c 2.908312585000000 2.908312585000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.633250339999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.633250339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.633250339999998 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Co 0.12500000000000 0.37500000000000 0.37500000000000 58.933 > 33 34 Co 0.62500000000000 0.37500000000000 0.37500000000000 58.933 > 33 35 Co 0.12500000000000 0.87500000000000 0.37500000000000 58.933 > 33 36 Co 0.62500000000000 0.87500000000000 0.37500000000000 58.933 > 33 37 Co 0.12500000000000 0.37500000000000 0.87500000000000 58.933 > 33 38 Co 0.62500000000000 0.37500000000000 0.87500000000000 58.933 > 33 39 Co 0.12500000000000 0.87500000000000 0.87500000000000 58.933 > 33 40 Co 0.62500000000000 0.87500000000000 0.87500000000000 58.933 > 33 41 Co 0.12500000000000 0.12500000000000 0.12500000000000 58.933 > 33 42 Co 0.62500000000000 0.12500000000000 0.12500000000000 58.933 > 33 43 Co 0.12500000000000 0.62500000000000 0.12500000000000 58.933 > 33 44 Co 0.62500000000000 0.62500000000000 0.12500000000000 58.933 > 33 45 Co 0.12500000000000 0.12500000000000 0.62500000000000 58.933 > 33 46 Co 0.62500000000000 0.12500000000000 0.62500000000000 58.933 > 33 47 Co 0.12500000000000 0.62500000000000 0.62500000000000 58.933 > 33 48 Co 0.62500000000000 0.62500000000000 0.62500000000000 58.933 > 33 49 Co 0.37500000000000 0.37500000000000 0.12500000000000 58.933 > 33 50 Co 0.87500000000000 0.37500000000000 0.12500000000000 58.933 > 33 51 Co 0.37500000000000 0.87500000000000 0.12500000000000 58.933 > 33 52 Co 0.87500000000000 0.87500000000000 0.12500000000000 58.933 > 33 53 Co 0.37500000000000 0.37500000000000 0.62500000000000 58.933 > 33 54 Co 0.87500000000000 0.37500000000000 0.62500000000000 58.933 > 33 55 Co 0.37500000000000 0.87500000000000 0.62500000000000 58.933 > 33 56 Co 0.87500000000000 0.87500000000000 0.62500000000000 58.933 > 33 57 Co 0.37500000000000 0.12500000000000 0.37500000000000 58.933 > 33 58 Co 0.87500000000000 0.12500000000000 0.37500000000000 58.933 > 33 59 Co 0.37500000000000 0.62500000000000 0.37500000000000 58.933 > 33 60 Co 0.87500000000000 0.62500000000000 0.37500000000000 58.933 > 33 61 Co 0.37500000000000 0.12500000000000 0.87500000000000 58.933 > 33 62 Co 0.87500000000000 0.12500000000000 0.87500000000000 58.933 > 33 63 Co 0.37500000000000 0.62500000000000 0.87500000000000 58.933 > 33 64 Co 0.87500000000000 0.62500000000000 0.87500000000000 58.933 > 33 65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.8516785 0.0000000 0.0000000 0.0000000 19.8516785 0.0000000 0.0000000 0.0000000 19.8516785 -------------------------- Born effective charges -------------------------- 1 Ti 3.1607251 0.0000000 0.0000000 0.0000000 3.1607251 0.0000000 0.0000000 0.0000000 3.1607251 2 Co -5.3807772 0.0000000 0.0000000 0.0000000 -5.3807772 0.0000000 0.0000000 0.0000000 -5.3807772 3 Sb 2.2200521 0.0000000 0.0000000 0.0000000 2.2200521 0.0000000 0.0000000 0.0000000 2.2200521 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.13, Number of G-points: 307, Lambda: 0.53 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 7.157 ( 0.000 0.000 -0.000) 0.000 7.157 ( -0.000 0.000 0.000) 0.000 7.157 ( 0.000 0.000 -0.000) 0.000 7.930 ( -0.000 0.000 0.000) 0.000 7.930 ( -0.000 0.000 0.000) 0.000 7.930 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -19.460 19.460 19.460) 33.706 0.671 ( -19.460 19.460 19.460) 33.706 1.155 ( -33.129 33.129 33.129) 57.381 7.147 ( 0.602 -0.602 -0.602) 1.043 7.147 ( 0.602 -0.602 -0.602) 1.043 7.171 ( 0.106 -0.106 -0.106) 0.184 7.923 ( 0.451 -0.451 -0.451) 0.780 7.923 ( 0.451 -0.451 -0.451) 0.780 9.785 ( 1.336 -1.336 -1.336) 2.314 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -19.124 19.124 19.124) 33.124 1.335 ( -19.124 19.124 19.124) 33.124 2.262 ( -31.027 31.027 31.027) 53.740 7.114 ( 1.301 -1.301 -1.301) 2.254 7.114 ( 1.301 -1.301 -1.301) 2.254 7.164 ( 0.302 -0.302 -0.302) 0.522 7.899 ( 0.913 -0.913 -0.913) 1.581 7.899 ( 0.913 -0.913 -0.913) 1.581 9.716 ( 2.683 -2.683 -2.683) 4.648 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -18.354 18.354 18.354) 31.789 1.981 ( -18.354 18.354 18.354) 31.789 3.274 ( -27.569 27.569 27.569) 47.750 7.056 ( 2.132 -2.132 -2.132) 3.692 7.056 ( 2.132 -2.132 -2.132) 3.692 7.150 ( 0.463 -0.463 -0.463) 0.802 7.860 ( 1.355 -1.355 -1.355) 2.347 7.860 ( 1.355 -1.355 -1.355) 2.347 9.601 ( 4.011 -4.011 -4.011) 6.948 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( -16.876 16.876 16.876) 29.230 2.590 ( -16.876 16.876 16.876) 29.230 4.142 ( -22.695 22.695 22.695) 39.308 6.967 ( 3.013 -3.013 -3.013) 5.219 6.967 ( 3.013 -3.013 -3.013) 5.219 7.138 ( 0.089 -0.089 -0.089) 0.153 7.808 ( 1.658 -1.658 -1.658) 2.872 7.808 ( 1.658 -1.658 -1.658) 2.872 9.441 ( 5.225 -5.225 -5.225) 9.050 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( -14.301 14.301 14.301) 24.770 3.129 ( -14.301 14.301 14.301) 24.770 4.816 ( -16.267 16.267 16.267) 28.176 6.851 ( 3.638 -3.638 -3.638) 6.302 6.851 ( 3.638 -3.638 -3.638) 6.302 7.158 ( -1.420 1.420 1.420) 2.460 7.750 ( 1.642 -1.642 -1.642) 2.845 7.750 ( 1.642 -1.642 -1.642) 2.845 9.246 ( 6.046 -6.046 -6.046) 10.472 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.554 ( -10.055 10.055 10.055) 17.416 3.554 ( -10.055 10.055 10.055) 17.416 5.249 ( -8.935 8.935 8.935) 15.476 6.727 ( 3.338 -3.338 -3.338) 5.781 6.727 ( 3.338 -3.338 -3.338) 5.781 7.241 ( -3.215 3.215 3.215) 5.569 7.700 ( 1.210 -1.210 -1.210) 2.096 7.700 ( 1.210 -1.210 -1.210) 2.096 9.039 ( 5.665 -5.665 -5.665) 9.811 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.796 ( -3.724 3.724 3.724) 6.450 3.796 ( -3.724 3.724 3.724) 6.450 5.443 ( -2.630 2.630 2.630) 4.555 6.641 ( 1.432 -1.432 -1.432) 2.480 6.641 ( 1.432 -1.432 -1.432) 2.480 7.343 ( -2.016 2.016 2.016) 3.493 7.670 ( 0.444 -0.444 -0.444) 0.769 7.670 ( 0.444 -0.444 -0.444) 0.769 8.887 ( 2.591 -2.591 -2.591) 4.488 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.000 0.000 29.917) 29.917 0.699 ( -0.000 0.000 29.917) 29.917 1.397 ( -0.000 0.000 60.161) 60.161 7.072 ( 0.000 -0.000 -8.648) 8.648 7.181 ( -0.000 0.000 1.928) 1.928 7.181 ( -0.000 0.000 1.928) 1.928 7.923 ( 0.000 -0.000 -0.576) 0.576 7.923 ( 0.000 -0.000 -0.576) 0.576 9.792 ( 0.000 -0.000 -1.344) 1.344 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -11.902 11.902 25.205) 30.308 1.242 ( -14.886 14.886 25.334) 32.939 2.228 ( -13.270 13.270 52.902) 56.133 6.966 ( -1.363 1.363 -12.405) 12.554 7.190 ( 1.363 -1.363 2.417) 3.091 7.208 ( 0.100 -0.100 2.501) 2.505 7.909 ( 0.633 -0.633 -0.695) 1.133 7.909 ( 0.607 -0.607 -0.617) 1.057 9.745 ( 2.209 -2.209 -2.207) 3.825 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -15.486 15.486 20.681) 30.122 1.883 ( -16.127 16.127 23.533) 32.771 3.142 ( -17.603 17.603 42.636) 49.371 6.852 ( -2.662 2.662 -15.439) 15.891 7.171 ( 2.786 -2.786 2.501) 4.666 7.228 ( 1.234 -1.234 3.520) 3.929 7.877 ( 1.319 -1.319 -0.837) 2.045 7.880 ( 1.234 -1.234 -0.694) 1.878 9.644 ( 3.680 -3.680 -3.496) 6.270 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -16.375 16.375 17.039) 28.751 2.507 ( -15.121 15.121 22.352) 30.934 3.977 ( -17.485 17.485 31.652) 40.166 6.740 ( -3.690 3.690 -16.470) 17.277 7.117 ( 4.334 -4.334 2.078) 6.473 7.232 ( 2.408 -2.408 4.622) 5.741 7.830 ( 1.870 -1.870 -0.988) 2.823 7.838 ( 1.685 -1.685 -0.708) 2.486 9.498 ( 4.910 -4.910 -4.834) 8.461 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -15.610 15.610 13.581) 25.918 3.074 ( -12.709 12.709 20.292) 27.108 4.642 ( -14.989 14.989 18.462) 28.110 6.654 ( -4.148 4.148 -13.597) 14.809 7.018 ( 5.809 -5.809 1.051) 8.283 7.227 ( 2.726 -2.726 5.064) 6.364 7.773 ( 2.050 -2.050 -0.968) 3.057 7.794 ( 1.738 -1.738 0.416) 2.492 9.311 ( 5.877 -5.877 -5.959) 10.227 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.362 ( -13.033 13.033 9.930) 20.937 3.533 ( -8.613 8.613 16.040) 20.141 5.072 ( -11.563 11.563 3.373) 16.697 6.627 ( -3.162 3.162 -5.749) 7.283 6.878 ( 6.525 -6.525 -0.480) 9.240 7.228 ( 1.101 -1.101 2.774) 3.181 7.719 ( 1.739 -1.739 -0.576) 2.526 7.781 ( 1.699 -1.699 4.591) 5.182 9.100 ( 6.012 -6.012 -6.506) 10.706 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.699 ( -7.986 7.986 5.846) 12.717 3.809 ( -2.767 2.767 8.158) 9.048 5.272 ( -8.684 8.684 -7.393) 14.334 6.660 ( -0.713 0.713 3.339) 3.488 6.723 ( 5.321 -5.321 -2.008) 7.789 7.235 ( -1.571 1.571 -2.919) 3.669 7.684 ( 1.043 -1.043 0.162) 1.484 7.821 ( 2.845 -2.845 10.484) 11.230 8.911 ( 3.760 -3.760 -5.393) 7.574 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.833 ( 3.530 -3.530 -2.220) 5.464 3.839 ( -0.211 0.211 1.314) 1.348 5.327 ( -5.145 5.145 -10.392) 12.686 6.611 ( 1.554 -1.554 -2.915) 3.651 6.729 ( 0.648 -0.648 8.105) 8.156 7.228 ( -2.479 2.479 -6.258) 7.173 7.677 ( 0.176 -0.176 1.005) 1.036 7.852 ( 5.883 -5.883 11.183) 13.939 8.845 ( -1.805 1.805 -0.934) 2.718 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.614 ( 8.628 -8.628 -10.578) 16.149 3.733 ( 8.438 -8.438 -3.026) 12.310 5.252 ( 1.610 -1.610 -11.110) 11.341 6.595 ( -3.125 3.125 -3.184) 5.447 6.804 ( -0.058 0.058 5.602) 5.602 7.215 ( -0.932 0.932 -2.250) 2.607 7.698 ( -0.645 0.645 1.671) 1.904 7.818 ( 5.864 -5.864 8.013) 11.532 8.960 ( -5.959 5.959 3.685) 9.198 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 12.422 -12.422 -15.001) 23.101 3.402 ( 15.201 -15.201 -6.218) 22.379 4.970 ( 11.280 -11.280 -13.080) 20.629 6.668 ( -6.072 6.072 -3.205) 9.166 6.856 ( -2.146 2.146 -0.398) 3.061 7.229 ( 1.268 -1.268 5.201) 5.502 7.741 ( -1.227 1.227 1.949) 2.610 7.796 ( 2.687 -2.687 5.752) 6.894 9.163 ( -6.792 6.792 4.963) 10.812 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 15.370 -15.370 -16.281) 27.158 2.918 ( 19.491 -19.491 -7.879) 28.669 4.436 ( 20.860 -20.860 -15.041) 33.114 6.783 ( -6.785 6.785 -2.961) 10.041 6.907 ( -3.921 3.921 -2.646) 6.144 7.261 ( 2.484 -2.484 7.297) 8.098 7.794 ( -1.457 1.457 1.770) 2.716 7.821 ( 0.500 -0.500 4.440) 4.496 9.368 ( -6.173 6.173 4.376) 9.765 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 17.821 -17.821 -15.071) 29.365 2.347 ( 22.096 -22.096 -7.925) 32.237 3.690 ( 28.639 -28.639 -15.144) 43.241 6.902 ( -6.086 6.086 -2.276) 8.902 6.973 ( -4.332 4.332 -2.500) 6.617 7.275 ( 2.868 -2.868 5.589) 6.906 7.845 ( -1.373 1.373 1.241) 2.305 7.864 ( -0.242 0.242 3.089) 3.108 9.541 ( -5.060 5.060 3.206) 7.841 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 20.033 -20.033 -10.823) 30.328 1.739 ( 23.769 -23.769 -5.910) 34.131 2.802 ( 34.796 -34.796 -11.668) 50.574 7.007 ( -4.697 4.697 -1.208) 6.751 7.043 ( -3.736 3.736 -1.537) 5.503 7.258 ( 2.783 -2.783 2.862) 4.866 7.884 ( -1.128 1.128 0.579) 1.697 7.898 ( -0.428 0.428 1.458) 1.579 9.671 ( -3.771 3.771 1.793) 5.626 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 21.754 -21.754 0.000) 30.765 1.141 ( 24.744 -24.744 0.000) 34.994 1.870 ( 39.149 -39.149 0.000) 55.365 7.089 ( -3.058 3.058 0.000) 4.325 7.108 ( -2.675 2.675 0.000) 3.784 7.215 ( 2.283 -2.283 0.000) 3.228 7.910 ( -0.837 0.837 0.000) 1.183 7.917 ( -0.483 0.483 0.000) 0.684 9.753 ( -2.448 2.448 0.000) 3.462 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -0.000 0.000 27.464) 27.464 1.359 ( -0.000 0.000 27.464) 27.464 2.737 ( -0.000 0.000 56.178) 56.178 6.789 ( 0.000 -0.000 -15.599) 15.599 7.232 ( -0.000 0.000 2.143) 2.143 7.232 ( -0.000 0.000 2.143) 2.143 7.911 ( 0.000 -0.000 -0.222) 0.222 7.911 ( 0.000 -0.000 -0.222) 0.222 9.746 ( 0.000 -0.000 -2.684) 2.684 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -7.790 7.790 24.284) 26.667 1.813 ( -11.883 11.883 24.062) 29.349 3.426 ( -5.760 5.760 49.810) 50.471 6.615 ( -1.443 1.443 -17.270) 17.390 7.239 ( 1.172 -1.172 1.367) 2.148 7.262 ( -0.640 0.640 1.723) 1.946 7.901 ( 0.959 -0.959 0.326) 1.395 7.902 ( 0.915 -0.915 0.227) 1.313 9.681 ( 2.566 -2.566 -3.465) 5.017 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -11.650 11.650 20.154) 26.032 2.395 ( -15.592 15.592 20.966) 30.427 4.092 ( -7.726 7.726 37.474) 39.035 6.472 ( -3.042 3.042 -15.685) 16.264 7.208 ( 2.410 -2.410 0.234) 3.416 7.298 ( -0.485 0.485 2.221) 2.325 7.872 ( 1.831 -1.831 0.243) 2.601 7.873 ( 2.013 -2.013 0.709) 2.933 9.554 ( 4.410 -4.410 -4.428) 7.648 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( -13.048 13.048 16.150) 24.522 2.981 ( -15.156 15.156 18.693) 28.440 4.596 ( -7.482 7.482 18.485) 21.299 6.417 ( -4.561 4.561 -8.369) 10.566 7.131 ( 3.912 -3.912 -1.142) 5.649 7.331 ( 0.751 -0.751 3.774) 3.920 7.827 ( 2.750 -2.750 0.859) 3.982 7.832 ( 1.613 -1.613 0.498) 2.335 9.381 ( 5.735 -5.735 -5.400) 9.744 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( -12.518 12.518 12.286) 21.549 3.492 ( -11.584 11.584 15.647) 22.654 4.851 ( -7.392 7.392 -2.367) 10.718 6.492 ( -4.987 4.987 1.497) 7.210 7.001 ( 5.497 -5.497 -2.659) 8.216 7.336 ( 3.221 -3.221 4.281) 6.252 7.772 ( 2.786 -2.786 0.933) 4.048 7.838 ( -0.679 0.679 3.676) 3.799 9.172 ( 6.548 -6.548 -6.149) 11.116 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.574 ( -9.854 9.854 8.416) 16.280 3.830 ( -4.676 4.676 8.793) 11.002 4.940 ( -9.238 9.238 -12.414) 18.022 6.642 ( -3.917 3.917 5.139) 7.556 6.824 ( 6.248 -6.248 -4.033) 9.713 7.285 ( 4.475 -4.475 3.361) 7.166 7.726 ( 2.112 -2.112 1.106) 3.184 7.950 ( -1.916 1.916 9.190) 9.581 8.953 ( 5.898 -5.898 -6.213) 10.401 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.817 ( -4.440 4.440 4.405) 7.670 3.885 ( 2.702 -2.702 -2.512) 4.573 5.028 ( -9.614 9.614 -10.352) 17.089 6.642 ( 4.770 -4.770 -4.725) 8.236 6.759 ( -2.420 2.420 1.621) 3.787 7.241 ( 3.415 -3.415 6.177) 7.841 7.704 ( 1.070 -1.070 1.370) 2.041 8.078 ( 1.937 -1.937 9.968) 10.338 8.802 ( 0.984 -0.984 -3.590) 3.851 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.686 ( 7.452 -7.452 -10.202) 14.668 3.858 ( 3.570 -3.570 0.434) 5.067 5.102 ( -4.687 4.687 -7.525) 10.028 6.522 ( 0.710 -0.710 -4.386) 4.500 6.785 ( -1.614 1.614 -4.218) 4.796 7.279 ( 2.306 -2.306 10.925) 11.401 7.709 ( 0.003 -0.003 1.577) 1.577 8.056 ( 6.686 -6.686 5.372) 10.875 8.856 ( -5.621 5.621 2.035) 8.206 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( 11.098 -11.098 -12.402) 20.003 3.666 ( 11.769 -11.769 -2.612) 16.848 5.028 ( 4.253 -4.253 -7.504) 9.618 6.514 ( -3.742 3.742 -3.426) 6.304 6.769 ( -2.283 2.283 -5.258) 6.170 7.351 ( 2.517 -2.517 9.944) 10.561 7.737 ( -0.850 0.850 1.568) 1.976 7.962 ( 5.309 -5.309 4.243) 8.624 9.048 ( -7.380 7.380 3.692) 11.071 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 14.406 -14.406 -11.027) 23.166 3.283 ( 17.764 -17.764 -3.851) 25.416 4.721 ( 14.843 -14.843 -7.839) 22.407 6.600 ( -6.274 6.274 -2.378) 9.187 6.785 ( -3.571 3.571 -3.381) 6.078 7.381 ( 2.454 -2.454 5.470) 6.478 7.780 ( -1.341 1.341 1.258) 2.276 7.923 ( 2.879 -2.879 4.639) 6.172 9.256 ( -7.173 7.173 2.912) 10.554 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 17.328 -17.328 -6.956) 25.474 2.789 ( 21.431 -21.431 -3.042) 30.461 4.187 ( 24.255 -24.255 -5.888) 34.803 6.732 ( -6.815 6.815 -1.252) 9.718 6.850 ( -4.317 4.317 -1.510) 6.290 7.371 ( 2.104 -2.104 2.154) 3.673 7.824 ( -1.452 1.452 0.685) 2.164 7.918 ( 1.595 -1.595 2.850) 3.634 9.437 ( -6.334 6.334 1.577) 9.095 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 19.544 -19.544 0.000) 27.640 2.252 ( 23.409 -23.409 0.000) 33.106 3.507 ( 31.241 -31.241 0.000) 44.182 6.875 ( -6.104 6.104 0.000) 8.632 6.941 ( -4.301 4.301 0.000) 6.082 7.333 ( 2.396 -2.396 0.000) 3.389 7.860 ( -1.317 1.317 0.000) 1.863 7.909 ( 0.540 -0.540 0.000) 0.764 9.579 ( -5.150 5.150 0.000) 7.283 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -0.000 0.000 23.850) 23.850 1.949 ( -0.000 0.000 23.850) 23.850 3.928 ( -0.000 0.000 46.012) 46.012 6.402 ( 0.000 -0.000 -16.303) 16.303 7.258 ( 0.000 -0.000 -0.203) 0.203 7.258 ( 0.000 -0.000 -0.203) 0.203 7.925 ( -0.000 0.000 1.594) 1.594 7.925 ( -0.000 0.000 1.594) 1.594 9.667 ( 0.000 -0.000 -4.259) 4.259 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -5.733 5.733 20.946) 22.460 2.329 ( -9.846 9.846 20.766) 25.002 4.409 ( -1.417 1.417 32.028) 32.091 6.267 ( -1.721 1.721 -9.013) 9.336 7.236 ( 0.957 -0.957 -1.766) 2.225 7.270 ( -1.854 1.854 -1.159) 2.867 7.930 ( 1.638 -1.638 2.268) 3.243 7.933 ( 1.409 -1.409 2.419) 3.134 9.583 ( 2.576 -2.576 -5.151) 6.309 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -9.141 9.141 17.234) 21.543 2.834 ( -14.469 14.469 17.176) 26.715 4.673 ( -1.033 1.033 8.399) 8.525 6.301 ( -2.976 2.976 5.454) 6.889 7.173 ( 2.099 -2.099 -3.135) 4.318 7.321 ( -3.233 3.233 0.009) 4.572 7.901 ( 2.932 -2.932 2.299) 4.741 7.913 ( 2.814 -2.814 2.614) 4.761 9.437 ( 4.494 -4.494 -5.922) 8.686 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -10.545 10.545 13.436) 20.073 3.353 ( -14.621 14.621 13.568) 24.731 4.680 ( -1.872 1.872 -10.243) 10.579 6.485 ( -2.365 2.365 13.243) 13.659 7.065 ( 3.669 -3.669 -4.279) 6.726 7.406 ( -1.813 1.813 3.094) 4.018 7.866 ( 3.627 -3.627 2.347) 5.641 7.873 ( 1.255 -1.255 3.191) 3.651 9.246 ( 5.843 -5.843 -6.426) 10.468 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.449 ( -10.027 10.027 9.749) 17.209 3.766 ( -9.266 9.266 7.464) 15.080 4.600 ( -6.006 6.006 -15.463) 17.642 6.667 ( -0.984 0.984 10.543) 10.635 6.907 ( 5.386 -5.386 -5.122) 9.179 7.436 ( 3.085 -3.085 4.888) 6.552 7.808 ( 3.434 -3.434 1.940) 5.230 7.961 ( -3.890 3.890 6.756) 8.713 9.029 ( 6.509 -6.509 -6.354) 11.186 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.743 ( -7.221 7.221 6.179) 11.936 3.877 ( 0.356 -0.356 -5.468) 5.491 4.677 ( -11.784 11.784 -7.408) 18.237 6.711 ( 6.077 -6.077 -5.375) 10.137 6.753 ( 0.691 -0.691 3.368) 3.507 7.428 ( 3.511 -3.511 9.142) 10.403 7.760 ( 2.404 -2.404 1.611) 3.762 8.145 ( -3.677 3.677 6.544) 8.359 8.826 ( 4.772 -4.772 -4.344) 8.026 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.705 ( 4.850 -4.850 -11.180) 13.116 3.900 ( -1.564 1.564 2.774) 3.548 4.882 ( -9.388 9.388 -2.698) 13.547 6.528 ( 4.259 -4.259 -4.668) 7.620 6.725 ( 1.237 -1.237 -2.843) 3.338 7.495 ( 2.756 -2.756 13.719) 14.262 7.737 ( 1.081 -1.081 1.355) 2.042 8.197 ( 2.682 -2.682 -0.641) 3.846 8.778 ( -2.468 2.468 1.748) 3.903 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 8.121 -8.121 -9.990) 15.221 3.863 ( 6.308 -6.308 0.039) 8.921 4.996 ( -2.353 2.353 -2.256) 4.021 6.431 ( 0.025 -0.025 -3.110) 3.110 6.670 ( -0.629 0.629 -4.219) 4.312 7.568 ( 4.827 -4.827 11.992) 13.799 7.740 ( -0.114 0.114 1.055) 1.067 8.084 ( 3.598 -3.598 -2.372) 5.615 8.924 ( -6.434 6.434 3.154) 9.630 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( 11.640 -11.640 -5.809) 17.456 3.622 ( 13.700 -13.700 -1.042) 19.403 4.918 ( 7.032 -7.032 -2.287) 10.205 6.455 ( -4.117 4.117 -1.429) 5.995 6.673 ( -2.978 2.978 -2.335) 4.815 7.532 ( 5.886 -5.886 4.567) 9.494 7.763 ( -0.961 0.961 0.610) 1.490 8.017 ( 1.932 -1.932 0.903) 2.878 9.113 ( -7.341 7.341 1.592) 10.503 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 14.964 -14.964 0.000) 21.162 3.238 ( 18.728 -18.728 0.000) 26.486 4.629 ( 16.559 -16.559 0.000) 23.417 6.571 ( -6.350 6.350 0.000) 8.981 6.744 ( -4.074 4.074 0.000) 5.761 7.444 ( 3.528 -3.528 0.000) 4.989 7.795 ( -1.383 1.383 0.000) 1.955 7.981 ( 2.151 -2.151 0.000) 3.043 9.290 ( -7.203 7.203 0.000) 10.187 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( -0.000 0.000 19.482) 19.482 2.447 ( -0.000 0.000 19.482) 19.482 4.666 ( -0.000 0.000 12.259) 12.259 6.233 ( -0.000 0.000 8.005) 8.005 7.217 ( 0.000 -0.000 -3.273) 3.273 7.217 ( 0.000 -0.000 -3.273) 3.273 7.984 ( -0.000 0.000 3.380) 3.380 7.984 ( -0.000 0.000 3.380) 3.380 9.546 ( 0.000 -0.000 -6.429) 6.429 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -4.535 4.535 16.621) 17.815 2.757 ( -8.406 8.406 16.383) 20.241 4.671 ( 0.438 -0.438 -8.754) 8.776 6.433 ( -0.182 0.182 23.265) 23.266 7.163 ( 0.893 -0.893 -4.258) 4.441 7.217 ( -3.617 3.617 -2.884) 5.872 7.999 ( 2.194 -2.194 3.507) 4.682 8.004 ( 1.800 -1.800 3.503) 4.331 9.439 ( 2.258 -2.258 -7.569) 8.215 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( -7.501 7.501 13.200) 16.934 3.175 ( -12.946 12.946 12.380) 22.101 4.502 ( 0.008 -0.008 -17.678) 17.678 6.686 ( 1.810 -1.810 21.569) 21.720 7.077 ( 2.111 -2.111 -4.847) 5.693 7.332 ( -6.287 6.287 2.513) 9.240 7.972 ( 3.235 -3.235 3.808) 5.953 7.981 ( 3.415 -3.415 3.026) 5.699 9.276 ( 3.850 -3.850 -8.229) 9.867 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( -8.813 8.813 9.712) 15.801 3.591 ( -12.337 12.337 6.851) 18.744 4.313 ( -2.645 2.645 -17.707) 18.098 6.834 ( 2.574 -2.574 13.502) 13.984 6.953 ( 3.811 -3.811 -5.070) 7.399 7.497 ( -2.398 2.398 5.130) 6.150 7.922 ( 4.198 -4.198 2.295) 6.366 7.986 ( -0.269 0.269 7.000) 7.010 9.081 ( 4.853 -4.853 -8.116) 10.628 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.635 ( -8.286 8.286 6.383) 13.344 3.780 ( -2.418 2.418 -6.481) 7.328 4.328 ( -11.834 11.834 -5.739) 17.693 6.788 ( 5.556 -5.556 -4.781) 9.198 6.876 ( 4.258 -4.258 6.926) 9.178 7.562 ( 0.287 -0.287 5.616) 5.631 7.850 ( 3.797 -3.797 1.602) 5.603 8.130 ( -3.051 3.051 7.470) 8.627 8.883 ( 4.635 -4.635 -6.201) 9.023 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.662 ( 2.317 -2.317 -9.891) 10.419 3.853 ( -5.451 5.451 3.350) 8.406 4.607 ( -12.993 12.993 -0.440) 18.381 6.601 ( 6.042 -6.042 -3.728) 9.323 6.799 ( 5.854 -5.854 1.030) 8.342 7.665 ( -1.199 1.199 10.261) 10.400 7.792 ( 2.536 -2.536 1.035) 3.732 8.202 ( 1.064 -1.064 -1.683) 2.258 8.775 ( 0.543 -0.543 -0.220) 0.799 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( 4.880 -4.880 -5.817) 9.026 3.943 ( 0.095 -0.095 0.964) 0.973 4.858 ( -8.571 8.571 -0.158) 12.122 6.449 ( 3.932 -3.932 -1.927) 5.886 6.675 ( 3.976 -3.976 -1.198) 5.749 7.760 ( 1.070 -1.070 0.532) 1.604 7.809 ( 2.093 -2.093 12.970) 13.304 8.071 ( 2.474 -2.474 -9.192) 9.836 8.837 ( -3.855 3.855 2.013) 5.812 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( 8.102 -8.102 0.000) 11.458 3.863 ( 7.326 -7.326 0.000) 10.361 4.974 ( -1.290 1.290 0.000) 1.825 6.394 ( -0.249 0.249 0.000) 0.352 6.619 ( -0.078 0.078 0.000) 0.110 7.739 ( 8.887 -8.887 0.000) 12.568 7.753 ( -0.156 0.156 0.000) 0.220 8.022 ( -1.413 1.413 0.000) 1.998 8.966 ( -6.128 6.128 0.000) 8.667 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -0.000 0.000 14.576) 14.576 2.838 ( -0.000 0.000 14.576) 14.576 4.510 ( 0.000 -0.000 -18.500) 18.500 6.772 ( -0.000 0.000 32.395) 32.395 7.122 ( 0.000 -0.000 -4.671) 4.671 7.122 ( 0.000 -0.000 -4.671) 4.671 8.067 ( -0.000 0.000 3.552) 3.552 8.067 ( -0.000 0.000 3.552) 3.552 9.366 ( 0.000 -0.000 -9.476) 9.476 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -3.819 3.819 11.654) 12.844 3.075 ( -7.182 7.182 11.318) 15.207 4.280 ( 0.041 -0.041 -20.348) 20.348 6.988 ( 4.190 -4.190 10.950) 12.450 7.057 ( 0.981 -0.981 -4.626) 4.829 7.255 ( -6.119 6.119 16.403) 18.545 8.080 ( 2.093 -2.093 3.443) 4.540 8.081 ( 2.076 -2.076 3.008) 4.203 9.229 ( 1.574 -1.574 -10.897) 11.122 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( -6.512 6.512 8.392) 12.460 3.396 ( -10.828 10.828 6.794) 16.753 4.068 ( -1.132 1.132 -17.372) 17.446 6.969 ( 2.334 -2.334 -4.209) 5.349 7.008 ( 1.089 -1.089 4.985) 5.218 7.543 ( -0.802 0.802 14.893) 14.936 8.042 ( 3.791 -3.791 2.164) 5.782 8.086 ( 1.175 -1.175 6.880) 7.078 9.054 ( 2.391 -2.391 -11.270) 11.767 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.515 ( -7.811 7.811 5.168) 12.196 3.636 ( -5.101 5.101 -3.089) 7.847 4.016 ( -9.049 9.049 -6.253) 14.243 6.852 ( 4.105 -4.105 -3.360) 6.707 7.040 ( 2.044 -2.044 4.900) 5.689 7.614 ( 1.865 -1.865 4.010) 4.799 7.964 ( 4.495 -4.495 1.309) 6.490 8.202 ( -0.598 0.598 11.264) 11.295 8.874 ( 2.325 -2.325 -9.667) 10.211 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.604 ( 0.622 -0.622 -5.453) 5.523 3.735 ( -7.397 7.397 2.252) 10.700 4.286 ( -14.397 14.397 -0.095) 20.361 6.707 ( 5.757 -5.757 -1.940) 8.370 6.979 ( 6.978 -6.978 2.169) 10.104 7.662 ( -3.774 3.774 2.490) 5.890 7.876 ( 3.941 -3.941 0.592) 5.605 8.274 ( 3.539 -3.539 4.084) 6.460 8.763 ( -0.033 0.033 -3.475) 3.475 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( 2.465 -2.465 0.000) 3.487 3.892 ( -4.823 4.823 0.000) 6.820 4.606 ( -12.969 12.969 0.000) 18.341 6.556 ( 6.045 -6.045 0.000) 8.549 6.810 ( 7.670 -7.670 0.000) 10.847 7.804 ( 2.568 -2.568 0.000) 3.632 7.814 ( -6.588 6.588 0.000) 9.316 8.147 ( 7.690 -7.690 0.000) 10.876 8.781 ( -2.146 2.146 0.000) 3.035 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( -0.000 0.000 9.126) 9.126 3.111 ( -0.000 0.000 9.126) 9.126 4.054 ( 0.000 -0.000 -18.613) 18.613 7.019 ( 0.000 -0.000 -3.950) 3.950 7.019 ( 0.000 -0.000 -3.950) 3.950 7.520 ( -0.000 0.000 31.082) 31.082 8.137 ( -0.000 0.000 2.484) 2.484 8.137 ( -0.000 0.000 2.484) 2.484 9.105 ( 0.000 -0.000 -13.440) 13.440 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( -3.440 3.440 6.066) 7.776 3.271 ( -6.077 6.077 5.704) 10.315 3.869 ( -0.475 0.475 -13.737) 13.753 6.967 ( 1.108 -1.108 -2.961) 3.350 6.999 ( -1.550 1.550 -1.923) 2.916 7.811 ( 3.881 -3.881 21.830) 22.509 8.135 ( 2.246 -2.246 1.655) 3.582 8.170 ( -0.627 0.627 5.821) 5.888 8.935 ( 0.414 -0.414 -14.709) 14.721 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.401 ( -6.057 6.057 2.902) 9.044 3.481 ( -7.267 7.267 0.913) 10.317 3.792 ( -4.016 4.016 -5.741) 8.075 6.899 ( 2.532 -2.532 -1.660) 3.947 7.045 ( -2.945 2.945 0.151) 4.168 7.796 ( 8.382 -8.382 5.106) 12.907 8.076 ( 3.976 -3.976 0.765) 5.674 8.327 ( -1.109 1.109 12.839) 12.935 8.768 ( -0.185 0.185 -12.555) 12.558 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( -1.324 1.324 0.000) 1.872 3.575 ( -7.489 7.489 0.000) 10.590 3.968 ( -12.462 12.462 0.000) 17.624 6.812 ( 4.249 -4.249 0.000) 6.009 7.091 ( 0.596 -0.596 0.000) 0.843 7.660 ( 3.850 -3.850 0.000) 5.445 7.980 ( 4.586 -4.586 0.000) 6.485 8.393 ( 2.837 -2.837 0.000) 4.013 8.710 ( -1.499 1.499 0.000) 2.120 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.253 ( -0.000 0.000 3.127) 3.127 3.253 ( -0.000 0.000 3.127) 3.127 3.740 ( 0.000 -0.000 -7.493) 7.493 6.954 ( 0.000 -0.000 -1.541) 1.541 6.954 ( 0.000 -0.000 -1.541) 1.541 8.149 ( -0.000 0.000 22.212) 22.212 8.176 ( -0.000 0.000 0.874) 0.874 8.176 ( -0.000 0.000 0.874) 0.874 8.755 ( 0.000 -0.000 -15.935) 15.935 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( -3.324 3.324 0.000) 4.701 3.336 ( -5.409 5.409 0.000) 7.649 3.705 ( -0.900 0.900 0.000) 1.272 6.932 ( 1.166 -1.166 0.000) 1.649 6.974 ( -2.421 2.421 0.000) 3.424 8.039 ( 8.922 -8.922 0.000) 12.617 8.154 ( 2.305 -2.305 0.000) 3.260 8.387 ( -3.388 3.388 0.000) 4.792 8.641 ( -0.948 0.948 0.000) 1.341 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -0.000 15.272 24.031) 28.473 1.689 ( -0.000 23.795 23.442) 33.402 2.933 ( -0.000 17.249 49.190) 52.127 6.820 ( 0.000 2.669 -15.539) 15.767 7.164 ( 0.000 -6.637 3.075) 7.315 7.270 ( -0.000 2.746 2.145) 3.484 7.886 ( 0.000 -1.486 -1.182) 1.899 7.910 ( -0.000 -0.133 0.175) 0.220 9.691 ( 0.000 -4.255 -3.087) 5.257 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -8.032 16.068 20.631) 27.355 2.261 ( -5.792 23.645 21.698) 32.610 3.691 ( -6.644 17.319 39.820) 43.929 6.677 ( -1.485 3.836 -16.977) 17.469 7.114 ( -0.959 -9.912 3.687) 10.619 7.313 ( 1.879 2.821 1.662) 3.775 7.848 ( 0.313 -1.662 -1.923) 2.561 7.905 ( 2.410 0.128 1.214) 2.702 9.579 ( 1.936 -5.751 -4.242) 7.404 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -12.090 15.362 16.925) 25.858 2.837 ( -7.609 20.727 20.152) 29.893 4.355 ( -9.136 14.845 26.488) 31.709 6.565 ( -3.073 4.521 -14.981) 15.947 7.042 ( -1.138 -11.997 3.619) 12.583 7.329 ( 3.604 2.003 1.728) 4.471 7.801 ( 0.494 -1.367 -2.231) 2.663 7.885 ( 4.958 0.715 2.065) 5.418 9.420 ( 3.412 -6.884 -5.382) 9.381 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( -13.412 13.707 13.138) 23.246 3.351 ( -6.894 15.655 17.591) 24.536 4.819 ( -9.247 11.236 9.262) 17.249 6.522 ( -4.648 3.631 -7.959) 9.907 6.950 ( -0.459 -11.228 2.113) 11.435 7.312 ( 5.382 0.232 1.948) 5.729 7.761 ( 0.829 -1.046 -0.913) 1.618 7.868 ( 5.747 2.612 3.298) 7.122 9.224 ( 4.503 -7.613 -6.284) 10.850 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( -11.961 11.042 9.139) 18.668 3.728 ( -3.852 8.137 12.355) 15.287 5.044 ( -9.170 7.865 -5.972) 13.477 6.562 ( -5.223 -0.460 0.758) 5.298 6.852 ( 1.339 -5.613 -0.849) 5.833 7.257 ( 5.489 -1.629 1.135) 5.837 7.732 ( 2.259 -1.106 0.966) 2.695 7.912 ( 4.382 5.124 6.886) 9.637 9.009 ( 4.496 -7.306 -6.549) 10.793 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.760 ( -6.793 6.437 4.143) 10.234 3.886 ( 0.959 0.069 4.024) 4.137 5.113 ( -10.505 3.295 -11.445) 15.881 6.617 ( -2.916 -3.286 3.250) 5.465 6.786 ( 2.622 0.937 -1.466) 3.147 7.197 ( 2.679 -1.253 0.585) 3.015 7.710 ( 2.577 -0.452 1.967) 3.273 8.009 ( 6.055 3.250 9.362) 11.614 8.836 ( 1.184 -3.725 -4.612) 6.045 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -0.000 11.132 21.815) 24.492 2.210 ( -0.000 20.367 21.734) 29.785 4.004 ( -0.000 6.759 41.794) 42.337 6.436 ( 0.000 2.967 -16.001) 16.274 7.221 ( 0.000 -4.111 1.431) 4.353 7.295 ( -0.000 2.810 -0.271) 2.823 7.867 ( 0.000 -3.969 -0.160) 3.972 7.934 ( -0.000 0.741 2.050) 2.179 9.607 ( 0.000 -4.972 -4.279) 6.559 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -6.575 12.385 18.041) 22.849 2.730 ( -5.751 22.278 19.087) 29.895 4.484 ( -2.358 5.501 25.175) 25.876 6.340 ( -1.828 4.317 -8.827) 9.995 7.176 ( 0.782 -5.975 1.209) 6.146 7.325 ( -0.664 2.892 -0.471) 3.004 7.810 ( -0.491 -4.887 -0.949) 5.003 7.956 ( 3.727 1.352 3.122) 5.046 9.473 ( 2.110 -6.688 -5.138) 8.693 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( -10.544 11.935 14.003) 21.206 3.260 ( -7.511 19.940 16.573) 26.994 4.732 ( -3.113 4.601 2.793) 6.218 6.387 ( -3.570 4.046 2.676) 6.023 7.088 ( 2.272 -7.495 -0.128) 7.833 7.363 ( -0.100 0.830 1.611) 1.815 7.762 ( -1.787 -3.124 -0.663) 3.659 7.952 ( 6.743 2.222 3.537) 7.932 9.293 ( 3.707 -7.793 -5.858) 10.430 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( -12.102 10.189 9.944) 18.686 3.703 ( -5.377 13.238 12.660) 19.090 4.770 ( -5.017 6.380 -12.088) 14.560 6.537 ( -4.189 1.688 7.936) 9.131 6.952 ( 3.691 -7.762 -1.972) 8.818 7.358 ( 2.641 -3.262 2.259) 4.766 7.778 ( -0.694 -0.173 2.668) 2.762 7.961 ( 4.556 4.788 4.603) 8.054 9.081 ( 4.808 -8.202 -6.194) 11.347 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.637 ( -10.745 6.666 5.375) 13.740 3.926 ( 0.731 3.451 3.825) 5.203 4.786 ( -9.303 8.575 -12.581) 17.843 6.663 ( -2.695 -1.674 4.938) 5.870 6.800 ( 4.282 -3.823 -3.059) 6.504 7.306 ( 3.024 -4.680 4.070) 6.900 7.788 ( 5.046 0.542 3.547) 6.192 8.083 ( -0.937 5.502 7.151) 9.071 8.870 ( 4.231 -6.618 -5.323) 9.488 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.758 ( -2.233 -3.727 -6.002) 7.409 3.928 ( 3.153 2.664 1.363) 4.347 4.874 ( -12.135 2.893 -7.289) 14.449 6.622 ( 5.496 -0.244 -2.796) 6.171 6.753 ( -0.802 0.491 -1.873) 2.096 7.307 ( 0.528 -4.330 9.037) 10.035 7.777 ( 5.737 1.673 3.417) 6.884 8.176 ( 2.809 -1.676 3.671) 4.917 8.771 ( -1.295 0.989 -0.398) 1.677 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.537 ( 5.936 -8.949 -11.461) 15.705 3.893 ( 7.790 -3.434 -0.077) 8.514 4.931 ( -11.581 -4.960 -5.034) 13.567 6.533 ( 6.141 2.507 -3.621) 7.557 6.755 ( -0.391 5.566 -3.681) 6.685 7.379 ( -0.624 -4.618 10.765) 11.730 7.770 ( 4.487 1.474 2.019) 5.136 8.088 ( 5.141 -5.904 0.819) 7.871 8.896 ( -5.723 7.276 3.555) 9.916 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 10.349 -11.834 -10.183) 18.731 3.651 ( 14.361 -13.041 -2.583) 19.570 4.891 ( -2.674 -8.367 -4.146) 9.713 6.458 ( 0.296 -1.144 -3.475) 3.671 6.818 ( 2.145 12.702 -2.381) 13.099 7.429 ( 1.082 -5.246 7.357) 9.100 7.752 ( 0.143 -0.396 -0.649) 0.774 8.008 ( 4.155 -2.799 3.598) 6.167 9.100 ( -6.377 8.512 3.085) 11.074 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 14.432 -14.310 -6.129) 21.228 3.237 ( 17.898 -20.180 -2.672) 27.106 4.675 ( 14.387 -10.984 -3.164) 18.375 6.444 ( -9.069 -4.051 -1.851) 10.104 6.923 ( 4.269 14.669 -0.969) 15.308 7.409 ( 1.223 -4.526 2.332) 5.236 7.763 ( -3.331 -0.199 -0.199) 3.343 7.985 ( 3.904 -1.158 3.216) 5.189 9.296 ( -6.002 8.302 1.641) 10.375 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 18.102 -15.938 0.000) 24.119 2.746 ( 19.924 -23.853 -0.000) 31.080 4.248 ( 30.128 -14.515 0.000) 33.442 6.528 ( -15.454 -4.592 -0.000) 16.122 7.025 ( 4.661 12.984 0.000) 13.795 7.367 ( 0.476 -3.262 -0.000) 3.297 7.806 ( -3.168 0.816 -0.000) 3.271 7.952 ( 3.096 -0.788 0.000) 3.195 9.460 ( -5.209 7.349 0.000) 9.008 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( -0.000 7.954 17.883) 19.572 2.673 ( -0.000 18.145 18.439) 25.870 4.664 ( -0.000 0.149 10.409) 10.410 6.265 ( -0.000 2.716 6.551) 7.091 7.219 ( 0.000 -0.625 -1.597) 1.715 7.254 ( -0.000 3.175 -2.994) 4.364 7.888 ( 0.000 -7.374 2.019) 7.645 8.002 ( -0.000 1.430 3.624) 3.896 9.490 ( 0.000 -4.849 -6.113) 7.802 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( -6.295 8.694 13.983) 17.628 3.128 ( -4.629 21.342 15.489) 26.774 4.660 ( -0.256 -0.065 -9.242) 9.246 6.444 ( -1.019 0.802 16.962) 17.011 7.157 ( 4.146 -1.160 -2.603) 5.031 7.312 ( -4.759 4.239 -0.052) 6.374 7.818 ( -1.243 -8.969 1.671) 9.207 8.039 ( 4.615 2.059 3.832) 6.343 9.338 ( 2.011 -6.427 -6.824) 9.588 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( -10.600 7.828 9.949) 16.511 3.588 ( -5.250 19.746 11.870) 23.630 4.516 ( -1.857 2.004 -17.198) 17.413 6.637 ( -1.230 -2.000 14.351) 14.541 7.042 ( 5.970 -3.061 -3.011) 7.354 7.415 ( -3.196 -0.351 2.976) 4.381 7.792 ( -3.843 -3.656 3.709) 6.472 8.038 ( 7.261 2.924 3.812) 8.706 9.146 ( 3.491 -7.309 -7.047) 10.736 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.495 ( -12.482 5.304 5.551) 14.654 3.895 ( 0.647 9.974 2.673) 10.346 4.439 ( -7.771 9.248 -12.225) 17.186 6.735 ( -0.536 -4.007 5.626) 6.928 6.892 ( 7.078 -4.357 -1.194) 8.397 7.430 ( -1.240 -5.776 4.172) 7.232 7.870 ( 2.271 1.799 4.646) 5.475 8.075 ( 0.522 4.660 5.360) 7.122 8.939 ( 4.296 -7.048 -6.143) 10.289 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.669 ( -7.987 -1.961 -4.124) 9.200 3.913 ( 2.823 5.688 -1.796) 6.599 4.610 ( -11.426 9.822 -2.507) 15.275 6.659 ( 4.524 -3.401 -3.979) 6.918 6.793 ( 4.785 -3.690 1.621) 6.256 7.459 ( -3.035 -5.659 8.525) 10.673 7.873 ( 8.151 3.230 3.577) 9.469 8.193 ( -2.475 1.526 1.530) 3.285 8.783 ( 2.202 -2.967 -1.831) 4.124 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.546 ( 1.646 -6.594 -9.501) 11.681 3.964 ( 2.214 2.885 1.337) 3.875 4.786 ( -12.413 0.021 -1.361) 12.488 6.545 ( 7.063 2.938 -3.067) 8.242 6.705 ( 3.614 -1.640 -1.772) 4.347 7.544 ( -4.248 -6.586 9.950) 12.666 7.855 ( 8.135 1.970 3.428) 9.045 8.153 ( 1.953 -2.654 -4.836) 5.852 8.813 ( -3.247 4.267 2.915) 6.103 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( 6.219 -9.208 -5.725) 12.500 3.890 ( 9.720 -5.811 -0.113) 11.325 4.866 ( -11.125 -6.919 -1.127) 13.149 6.472 ( 7.475 2.479 -1.446) 8.007 6.684 ( 1.511 7.904 -1.796) 8.245 7.604 ( -1.822 -8.086 7.570) 11.225 7.776 ( 4.686 -3.452 -1.716) 6.068 8.077 ( 3.059 1.407 -0.867) 3.477 8.966 ( -5.524 7.387 1.875) 9.413 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( 10.497 -12.047 -0.000) 15.979 3.620 ( 15.056 -14.919 0.000) 21.196 4.846 ( -1.110 -8.729 -0.000) 8.799 6.416 ( 0.335 -1.599 -0.000) 1.634 6.787 ( 2.973 14.599 0.000) 14.899 7.528 ( 3.366 -8.580 -0.000) 9.217 7.730 ( -3.189 -1.556 -0.000) 3.549 8.054 ( 3.840 0.504 0.000) 3.873 9.137 ( -6.165 8.561 0.000) 10.550 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( -0.000 5.125 13.165) 14.128 3.048 ( -0.000 17.050 14.085) 22.116 4.503 ( 0.000 -0.587 -18.059) 18.068 6.707 ( -0.000 -4.271 24.110) 24.485 7.151 ( 0.000 1.975 -3.896) 4.368 7.204 ( -0.000 5.885 0.912) 5.955 7.951 ( 0.000 -9.230 3.207) 9.771 8.088 ( -0.000 1.718 3.646) 4.030 9.320 ( 0.000 -4.005 -8.807) 9.675 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( -6.661 5.079 9.234) 12.467 3.433 ( -2.668 21.066 10.888) 23.863 4.280 ( -0.593 0.160 -19.534) 19.544 6.839 ( -0.515 -6.493 10.632) 12.469 7.096 ( 6.317 1.842 -1.453) 6.738 7.381 ( -5.558 3.558 8.146) 10.484 7.890 ( -1.643 -8.903 5.001) 10.343 8.122 ( 4.764 2.308 3.385) 6.283 9.153 ( 1.494 -5.060 -9.405) 10.784 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.366 ( -11.336 3.466 5.047) 12.884 3.781 ( 0.766 17.097 3.585) 17.485 4.130 ( -5.493 6.021 -12.730) 15.115 6.837 ( 0.122 -6.040 0.801) 6.094 7.031 ( 7.407 -1.435 3.580) 8.351 7.490 ( -4.300 -4.752 3.116) 7.126 7.935 ( -0.286 -1.198 7.874) 7.969 8.133 ( 4.527 2.491 5.178) 7.315 8.965 ( 2.275 -5.203 -8.769) 10.447 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.543 ( -10.655 -1.173 -1.765) 10.864 3.831 ( 2.336 7.023 -4.104) 8.463 4.328 ( -9.571 16.188 0.312) 18.808 6.725 ( 4.050 -5.872 -2.865) 7.687 6.952 ( 6.401 -6.503 3.271) 9.693 7.533 ( -5.898 -2.978 4.117) 7.785 7.957 ( 7.412 2.944 2.535) 8.368 8.203 ( -0.209 -0.905 5.362) 5.441 8.806 ( 1.533 -3.018 -5.056) 6.084 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.522 ( -2.114 -4.737 -5.009) 7.210 3.912 ( -2.929 6.421 0.557) 7.080 4.600 ( -10.090 9.497 0.344) 13.861 6.582 ( 5.481 -3.098 -2.005) 6.607 6.816 ( 7.195 -6.214 0.439) 9.517 7.633 ( -6.512 -3.582 5.053) 8.987 7.945 ( 6.371 5.325 2.473) 8.664 8.159 ( 3.890 -5.252 -2.937) 7.166 8.777 ( -1.740 1.560 0.458) 2.381 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.424 ( 2.227 -6.612 -0.000) 6.977 3.980 ( 2.258 2.188 0.000) 3.144 4.775 ( -12.149 -1.219 -0.000) 12.210 6.506 ( 6.931 4.001 0.000) 8.003 6.684 ( 5.500 -2.631 0.000) 6.097 7.678 ( -4.836 -5.198 -0.000) 7.100 7.926 ( 5.732 -8.257 -0.000) 10.051 8.045 ( 4.183 6.281 0.000) 7.547 8.853 ( -3.917 4.620 0.000) 6.057 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( -0.000 2.633 7.964) 8.388 3.313 ( -0.000 16.592 8.913) 18.834 4.056 ( 0.000 0.193 -18.188) 18.189 6.955 ( 0.000 -4.869 -0.629) 4.909 7.069 ( -0.000 4.032 -3.022) 5.039 7.518 ( -0.000 -1.356 22.421) 22.462 8.037 ( 0.000 -7.294 4.867) 8.768 8.161 ( -0.000 1.900 2.728) 3.325 9.079 ( 0.000 -2.428 -12.335) 12.572 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( -6.987 1.911 4.112) 8.329 3.618 ( 0.305 20.290 4.930) 20.882 3.894 ( -2.405 2.077 -12.154) 12.562 6.892 ( 0.122 -4.530 -1.551) 4.790 7.091 ( 1.884 5.013 -0.054) 5.356 7.612 ( -0.717 -12.648 7.573) 14.759 8.071 ( 2.293 -1.847 9.282) 9.737 8.209 ( 1.378 1.875 5.953) 6.392 8.904 ( 0.396 -2.494 -12.232) 12.490 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( -10.485 -0.508 0.228) 10.499 3.733 ( 2.973 7.086 -3.368) 8.390 4.032 ( -7.510 18.616 0.528) 20.081 6.804 ( 2.597 -5.139 -1.388) 5.923 7.106 ( 3.950 -1.184 1.768) 4.486 7.539 ( -4.773 -8.723 1.044) 9.998 8.059 ( 9.001 1.107 2.203) 9.333 8.310 ( -0.234 -2.764 8.362) 8.810 8.760 ( -0.423 -0.766 -7.809) 7.858 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.494 ( -6.485 -3.358 -0.000) 7.303 3.795 ( -2.676 7.118 0.000) 7.604 4.341 ( -8.029 17.547 0.000) 19.297 6.687 ( 4.800 -5.912 -0.000) 7.615 6.989 ( 6.511 -8.386 -0.000) 10.617 7.586 ( -8.263 -0.184 -0.000) 8.265 7.985 ( 8.777 3.124 0.000) 9.317 8.277 ( 3.303 -6.771 -0.000) 7.534 8.739 ( -1.680 1.192 -0.000) 2.059 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( -0.000 0.819 2.518) 2.648 3.451 ( -0.000 16.430 3.076) 16.716 3.752 ( 0.000 0.969 -7.183) 7.248 6.918 ( 0.000 -2.981 -1.246) 3.231 7.019 ( -0.000 5.501 -1.159) 5.622 7.872 ( -0.000 -16.356 5.935) 17.400 8.181 ( 0.000 0.466 2.387) 2.432 8.286 ( -0.000 2.454 13.218) 13.444 8.761 ( 0.000 0.104 -14.359) 14.359 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.324 ( -6.864 0.267 -0.000) 6.869 3.654 ( 3.877 13.947 0.000) 14.476 3.772 ( -5.766 9.349 0.000) 10.984 6.868 ( 0.827 -3.946 -0.000) 4.032 7.089 ( -0.043 6.518 0.000) 6.518 7.690 ( -0.091 -18.121 -0.000) 18.121 8.158 ( 7.347 1.254 0.000) 7.454 8.404 ( -1.363 -2.473 -0.000) 2.824 8.674 ( -1.225 1.596 0.000) 2.012 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -0.000 12.191 14.237) 18.743 3.172 ( -0.000 22.851 17.220) 28.613 4.698 ( -0.000 3.516 4.932) 6.057 6.345 ( -0.000 3.811 3.152) 4.945 7.112 ( 0.000 -10.348 2.507) 10.647 7.360 ( -0.000 6.008 -0.792) 6.060 7.737 ( 0.000 -3.570 -2.124) 4.154 8.039 ( -0.000 1.490 4.168) 4.427 9.336 ( 0.000 -8.197 -5.816) 10.051 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -5.966 10.534 9.894) 15.634 3.614 ( -2.053 18.375 14.912) 23.754 4.702 ( -1.272 4.699 -11.322) 12.325 6.469 ( -1.552 1.242 10.156) 10.349 6.992 ( 0.435 -13.724 1.524) 13.816 7.429 ( 2.846 6.609 0.494) 7.212 7.712 ( -2.971 0.534 0.099) 3.021 8.080 ( 3.522 1.158 4.122) 5.544 9.158 ( 1.758 -8.743 -6.157) 10.837 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( -10.122 7.960 5.431) 13.975 3.929 ( -0.180 7.693 9.011) 11.850 4.640 ( -3.645 8.842 -15.119) 17.890 6.609 ( -1.725 -0.687 9.308) 9.492 6.842 ( -0.111 -12.515 0.183) 12.517 7.422 ( 6.805 3.333 -0.611) 7.602 7.824 ( -2.955 3.537 5.790) 7.401 8.099 ( 2.767 2.293 3.575) 5.069 8.962 ( 3.236 -8.057 -5.691) 10.381 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( -9.963 3.883 -0.709) 10.717 3.989 ( 1.933 -0.568 -0.078) 2.016 4.660 ( -5.719 6.055 -8.342) 11.788 6.672 ( -0.416 -2.691 1.942) 3.345 6.759 ( -0.019 -3.196 2.388) 3.990 7.375 ( 6.173 1.202 2.111) 6.633 7.912 ( 4.404 0.441 6.602) 7.948 8.172 ( -2.184 3.238 1.706) 4.262 8.796 ( 2.715 -4.274 -2.748) 5.761 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -0.000 8.068 9.617) 12.553 3.529 ( -0.000 22.406 13.750) 26.288 4.497 ( 0.000 0.816 -17.711) 17.730 6.622 ( -0.000 -2.717 15.345) 15.584 7.131 ( 0.000 -6.682 -0.484) 6.699 7.359 ( -0.000 7.622 1.434) 7.755 7.740 ( 0.000 -5.908 3.026) 6.638 8.133 ( -0.000 1.761 3.814) 4.201 9.186 ( 0.000 -7.464 -7.414) 10.520 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( -6.150 6.204 5.227) 10.180 3.904 ( 0.165 15.404 9.337) 18.013 4.327 ( -2.268 6.527 -17.062) 18.408 6.725 ( -0.296 -3.204 8.233) 8.840 7.004 ( 2.278 -11.748 0.469) 11.976 7.436 ( 1.497 3.609 0.466) 3.935 7.807 ( -3.823 2.112 8.163) 9.258 8.167 ( 3.592 1.060 3.353) 5.026 9.006 ( 1.467 -7.267 -7.216) 10.346 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( -9.507 3.079 0.198) 9.995 3.970 ( 1.751 1.254 -6.093) 6.462 4.425 ( -4.646 15.126 -0.782) 15.843 6.725 ( 2.066 -3.925 -0.286) 4.445 6.870 ( 0.636 -9.378 2.695) 9.778 7.456 ( 3.107 1.742 3.725) 5.154 7.973 ( -1.602 3.187 6.185) 7.140 8.170 ( 2.498 0.438 2.718) 3.717 8.839 ( 2.014 -5.031 -4.990) 7.367 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( -5.111 -2.219 -6.340) 8.441 3.943 ( -3.315 3.086 -1.953) 4.932 4.589 ( -3.474 3.142 0.351) 4.698 6.644 ( 2.334 0.492 -2.134) 3.201 6.809 ( 2.802 -3.665 0.801) 4.682 7.498 ( 1.562 -1.222 7.244) 7.511 8.020 ( 4.570 0.688 1.677) 4.917 8.171 ( 0.558 -0.864 -0.688) 1.238 8.770 ( -0.754 0.511 0.102) 0.917 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.400 ( 0.983 -5.815 -5.472) 8.045 4.017 ( -0.890 2.127 0.563) 2.374 4.591 ( -7.669 -10.234 -1.076) 12.834 6.657 ( 4.219 7.572 -0.470) 8.681 6.739 ( 4.492 2.140 -0.930) 5.062 7.543 ( -1.081 -4.558 6.258) 7.817 7.918 ( 6.044 -6.039 -2.915) 9.028 8.150 ( 3.222 2.554 0.434) 4.134 8.853 ( -4.411 5.330 1.581) 7.097 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( 5.391 -8.361 -0.000) 9.949 3.926 ( 10.877 -9.304 0.000) 14.313 4.601 ( -16.022 -9.083 -0.000) 18.418 6.589 ( 10.784 0.563 0.000) 10.799 6.835 ( 1.204 15.399 0.000) 15.446 7.539 ( -2.082 -7.320 -0.000) 7.610 7.746 ( 5.270 -5.386 -0.000) 7.536 8.143 ( 3.777 1.500 0.000) 4.064 9.001 ( -5.864 7.937 0.000) 9.868 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( -0.000 4.110 4.922) 6.412 3.792 ( -0.000 22.241 8.849) 23.936 4.068 ( 0.000 1.795 -17.111) 17.205 6.835 ( -0.000 -4.861 2.433) 5.436 7.135 ( -0.000 -3.026 1.091) 3.216 7.427 ( -0.000 -2.853 3.494) 4.511 7.912 ( -0.000 -2.174 12.135) 12.329 8.209 ( 0.000 1.749 2.783) 3.287 8.989 ( 0.000 -5.227 -9.790) 11.098 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( -5.855 2.093 0.841) 6.274 3.879 ( 1.316 1.493 -9.057) 9.273 4.186 ( -2.973 22.034 3.686) 22.538 6.788 ( 1.481 -4.023 -0.801) 4.362 7.044 ( 1.525 -12.750 2.151) 13.020 7.453 ( -1.145 3.841 0.807) 4.088 8.044 ( 0.564 -1.128 10.667) 10.741 8.234 ( 2.170 0.140 2.683) 3.453 8.828 ( 0.370 -3.560 -7.946) 8.716 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( -6.751 -1.065 -2.219) 7.186 3.836 ( -2.670 3.003 -3.123) 5.089 4.472 ( -1.911 15.315 1.981) 15.560 6.688 ( 4.143 -4.285 -1.402) 6.123 6.912 ( 0.227 -10.309 0.787) 10.342 7.546 ( -0.728 5.237 2.787) 5.977 8.069 ( 3.869 -1.496 1.886) 4.557 8.227 ( 2.201 -2.680 1.939) 3.973 8.747 ( -0.947 -0.092 -2.472) 2.649 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( -2.986 -3.761 -0.000) 4.802 3.923 ( -6.324 4.285 -0.000) 7.639 4.602 ( -1.799 1.603 -0.000) 2.409 6.615 ( 3.372 2.274 0.000) 4.067 6.814 ( 3.003 -4.994 -0.000) 5.827 7.607 ( -0.138 -0.176 -0.000) 0.224 8.010 ( 2.461 -3.815 -0.000) 4.540 8.172 ( 5.286 0.765 0.000) 5.341 8.776 ( -2.931 2.382 -0.000) 3.777 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( 0.000 1.103 0.915) 1.433 3.780 ( 0.000 1.381 -6.171) 6.323 3.939 ( -0.000 24.234 2.963) 24.414 6.832 ( 0.000 -4.030 -0.806) 4.110 7.154 ( -0.000 1.577 0.382) 1.623 7.481 ( -0.000 -12.504 1.084) 12.551 8.193 ( 0.000 0.029 6.664) 6.664 8.286 ( -0.000 -2.156 6.496) 6.845 8.751 ( 0.000 -0.814 -9.596) 9.630 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( -5.171 0.026 -0.000) 5.171 3.766 ( -0.401 2.287 0.000) 2.322 4.241 ( -1.617 22.606 0.000) 22.664 6.770 ( 2.186 -4.149 -0.000) 4.689 7.070 ( 0.867 -13.635 -0.000) 13.662 7.464 ( -2.287 5.021 0.000) 5.517 8.178 ( 7.266 -1.019 0.000) 7.338 8.291 ( -2.094 -5.587 -0.000) 5.966 8.706 ( -0.972 1.112 0.000) 1.476 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.321 ( -0.000 4.259 0.976) 4.369 3.990 ( -0.000 -1.242 -7.831) 7.929 4.376 ( -0.000 18.727 0.921) 18.750 6.756 ( -0.000 -2.327 2.342) 3.301 6.859 ( 0.000 -14.209 1.463) 14.284 7.520 ( -0.000 6.728 0.920) 6.791 7.918 ( -0.000 2.268 8.954) 9.237 8.219 ( 0.000 -1.180 2.699) 2.946 8.862 ( 0.000 -5.150 -6.211) 8.069 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.372 ( -4.233 1.655 -2.932) 5.409 3.881 ( -1.378 -0.975 -6.704) 6.913 4.573 ( 0.422 8.001 2.836) 8.499 6.690 ( 1.652 -5.256 0.415) 5.525 6.803 ( -1.778 -1.962 0.118) 2.651 7.589 ( 4.091 3.593 4.029) 6.773 8.021 ( -2.198 0.267 2.764) 3.541 8.220 ( 2.213 -0.921 2.739) 3.639 8.764 ( -0.018 -1.762 -3.160) 3.618 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( 0.000 0.855 -1.144) 1.428 3.806 ( 0.000 0.661 -4.661) 4.707 4.458 ( -0.000 18.093 2.781) 18.305 6.754 ( -0.000 -2.575 -0.780) 2.690 6.884 ( 0.000 -14.827 0.454) 14.834 7.552 ( -0.000 9.943 1.040) 9.997 8.111 ( 0.000 -6.869 6.242) 9.282 8.257 ( -0.000 0.136 0.438) 0.459 8.735 ( 0.000 -0.518 -3.922) 3.956 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.324 ( -3.214 -0.398 -0.000) 3.238 3.804 ( -2.740 0.915 -0.000) 2.889 4.615 ( 1.128 6.344 0.000) 6.443 6.695 ( 3.760 -1.145 0.000) 3.931 6.793 ( -3.518 -5.441 -0.000) 6.479 7.649 ( 2.078 5.233 0.000) 5.630 8.050 ( 0.965 -5.151 -0.000) 5.240 8.256 ( 1.903 0.340 0.000) 1.933 8.724 ( -1.322 0.536 -0.000) 1.426 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30375 10.0 5756.092 5756.092 5756.092 0.000 -0.000 -0.000 3/30375 20.0 3228.918 3228.918 3228.918 0.000 -0.000 -0.000 3/30375 30.0 1416.300 1416.300 1416.300 0.000 -0.000 -0.000 3/30375 40.0 722.303 722.303 722.303 0.000 -0.000 -0.000 3/30375 50.0 415.850 415.850 415.850 0.000 -0.000 -0.000 3/30375 60.0 266.674 266.674 266.674 0.000 -0.000 -0.000 3/30375 70.0 187.241 187.241 187.241 0.000 -0.000 -0.000 3/30375 80.0 141.061 141.061 141.061 0.000 -0.000 -0.000 3/30375 90.0 112.055 112.055 112.055 0.000 -0.000 -0.000 3/30375 100.0 92.620 92.620 92.620 0.000 -0.000 -0.000 3/30375 110.0 78.886 78.886 78.886 0.000 -0.000 -0.000 3/30375 120.0 68.749 68.749 68.749 0.000 -0.000 -0.000 3/30375 130.0 60.992 60.992 60.992 0.000 -0.000 -0.000 3/30375 140.0 54.879 54.879 54.879 0.000 -0.000 -0.000 3/30375 150.0 49.940 49.940 49.940 0.000 -0.000 -0.000 3/30375 160.0 45.865 45.865 45.865 0.000 -0.000 -0.000 3/30375 170.0 42.446 42.446 42.446 0.000 -0.000 -0.000 3/30375 180.0 39.532 39.532 39.532 0.000 -0.000 -0.000 3/30375 190.0 37.017 37.017 37.017 0.000 -0.000 -0.000 3/30375 200.0 34.823 34.823 34.823 0.000 -0.000 -0.000 3/30375 210.0 32.891 32.891 32.891 0.000 -0.000 -0.000 3/30375 220.0 31.174 31.174 31.174 0.000 -0.000 -0.000 3/30375 230.0 29.638 29.638 29.638 0.000 -0.000 -0.000 3/30375 240.0 28.255 28.255 28.255 0.000 -0.000 -0.000 3/30375 250.0 27.002 27.002 27.002 0.000 -0.000 -0.000 3/30375 260.0 25.861 25.861 25.861 0.000 -0.000 -0.000 3/30375 270.0 24.817 24.817 24.817 0.000 -0.000 -0.000 3/30375 280.0 23.858 23.858 23.858 0.000 -0.000 -0.000 3/30375 290.0 22.973 22.973 22.973 0.000 -0.000 -0.000 3/30375 300.0 22.155 22.155 22.155 0.000 -0.000 -0.000 3/30375 310.0 21.395 21.395 21.395 0.000 -0.000 -0.000 3/30375 320.0 20.687 20.687 20.687 0.000 -0.000 -0.000 3/30375 330.0 20.027 20.027 20.027 0.000 -0.000 -0.000 3/30375 340.0 19.409 19.409 19.409 0.000 -0.000 -0.000 3/30375 350.0 18.829 18.829 18.829 0.000 -0.000 -0.000 3/30375 360.0 18.283 18.283 18.283 0.000 -0.000 -0.000 3/30375 370.0 17.770 17.770 17.770 0.000 -0.000 -0.000 3/30375 380.0 17.285 17.285 17.285 0.000 -0.000 -0.000 3/30375 390.0 16.827 16.827 16.827 0.000 -0.000 -0.000 3/30375 400.0 16.393 16.393 16.393 0.000 -0.000 -0.000 3/30375 410.0 15.981 15.981 15.981 0.000 -0.000 -0.000 3/30375 420.0 15.590 15.590 15.590 0.000 -0.000 -0.000 3/30375 430.0 15.218 15.218 15.218 0.000 -0.000 -0.000 3/30375 440.0 14.864 14.864 14.864 0.000 -0.000 -0.000 3/30375 450.0 14.526 14.526 14.526 0.000 -0.000 -0.000 3/30375 460.0 14.204 14.204 14.204 0.000 -0.000 -0.000 3/30375 470.0 13.896 13.896 13.896 0.000 -0.000 -0.000 3/30375 480.0 13.601 13.601 13.601 0.000 -0.000 -0.000 3/30375 490.0 13.319 13.319 13.319 0.000 -0.000 -0.000 3/30375 500.0 13.048 13.048 13.048 0.000 -0.000 -0.000 3/30375 510.0 12.788 12.788 12.788 0.000 -0.000 -0.000 3/30375 520.0 12.539 12.539 12.539 0.000 -0.000 -0.000 3/30375 530.0 12.299 12.299 12.299 0.000 -0.000 -0.000 3/30375 540.0 12.068 12.068 12.068 0.000 -0.000 -0.000 3/30375 550.0 11.847 11.847 11.847 0.000 -0.000 -0.000 3/30375 560.0 11.633 11.633 11.633 0.000 -0.000 -0.000 3/30375 570.0 11.426 11.426 11.426 0.000 -0.000 -0.000 3/30375 580.0 11.228 11.228 11.228 0.000 -0.000 -0.000 3/30375 590.0 11.036 11.036 11.036 0.000 -0.000 -0.000 3/30375 600.0 10.850 10.850 10.850 0.000 -0.000 -0.000 3/30375 610.0 10.671 10.671 10.671 0.000 -0.000 -0.000 3/30375 620.0 10.497 10.497 10.497 0.000 -0.000 -0.000 3/30375 630.0 10.330 10.330 10.330 0.000 -0.000 -0.000 3/30375 640.0 10.167 10.167 10.167 0.000 -0.000 -0.000 3/30375 650.0 10.010 10.010 10.010 0.000 -0.000 -0.000 3/30375 660.0 9.857 9.857 9.857 0.000 -0.000 -0.000 3/30375 670.0 9.709 9.709 9.709 0.000 -0.000 -0.000 3/30375 680.0 9.566 9.566 9.566 0.000 -0.000 -0.000 3/30375 690.0 9.427 9.427 9.427 0.000 -0.000 -0.000 3/30375 700.0 9.291 9.291 9.291 0.000 -0.000 -0.000 3/30375 710.0 9.160 9.160 9.160 0.000 -0.000 -0.000 3/30375 720.0 9.032 9.032 9.032 0.000 -0.000 -0.000 3/30375 730.0 8.908 8.908 8.908 0.000 -0.000 -0.000 3/30375 740.0 8.787 8.787 8.787 0.000 -0.000 -0.000 3/30375 750.0 8.670 8.670 8.670 0.000 -0.000 -0.000 3/30375 760.0 8.556 8.556 8.556 0.000 -0.000 -0.000 3/30375 770.0 8.444 8.444 8.444 0.000 -0.000 -0.000 3/30375 780.0 8.336 8.336 8.336 0.000 -0.000 -0.000 3/30375 790.0 8.230 8.230 8.230 0.000 -0.000 -0.000 3/30375 800.0 8.127 8.127 8.127 0.000 -0.000 -0.000 3/30375 810.0 8.026 8.026 8.026 0.000 -0.000 -0.000 3/30375 820.0 7.928 7.928 7.928 0.000 -0.000 -0.000 3/30375 830.0 7.833 7.833 7.833 0.000 -0.000 -0.000 3/30375 840.0 7.739 7.739 7.739 0.000 -0.000 -0.000 3/30375 850.0 7.648 7.648 7.648 0.000 -0.000 -0.000 3/30375 860.0 7.559 7.559 7.559 0.000 -0.000 -0.000 3/30375 870.0 7.472 7.472 7.472 0.000 -0.000 -0.000 3/30375 880.0 7.387 7.387 7.387 0.000 -0.000 -0.000 3/30375 890.0 7.304 7.304 7.304 0.000 -0.000 -0.000 3/30375 900.0 7.223 7.223 7.223 0.000 -0.000 -0.000 3/30375 910.0 7.144 7.144 7.144 0.000 -0.000 -0.000 3/30375 920.0 7.066 7.066 7.066 0.000 -0.000 -0.000 3/30375 930.0 6.990 6.990 6.990 0.000 -0.000 -0.000 3/30375 940.0 6.916 6.916 6.916 0.000 -0.000 -0.000 3/30375 950.0 6.843 6.843 6.843 0.000 -0.000 -0.000 3/30375 960.0 6.772 6.772 6.772 0.000 -0.000 -0.000 3/30375 970.0 6.702 6.702 6.702 0.000 -0.000 -0.000 3/30375 980.0 6.634 6.634 6.634 0.000 -0.000 -0.000 3/30375 990.0 6.567 6.567 6.567 0.000 -0.000 -0.000 3/30375 1000.0 6.501 6.501 6.501 0.000 -0.000 -0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:05:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|