----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:48:49]------------------------- 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 3.365207115000000 3.365207115000000 b 3.365207115000000 0.000000000000000 3.365207115000000 c 3.365207115000000 3.365207115000000 0.000000000000000 Atomic positions (fractional): *1 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 *2 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 *3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.730414230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.730414230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.730414230000000 Atomic positions (fractional): *1 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 1 3 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 1 4 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 1 *5 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 2 6 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 2 7 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 2 8 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 2 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 3 10 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 3 11 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 3 12 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.460828460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460828460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460828460000000 Atomic positions (fractional): *1 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 1 3 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 1 4 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 1 5 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 1 6 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 1 7 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 1 8 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 1 9 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 1 10 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 1 11 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 1 12 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 1 13 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 1 14 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 1 15 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 1 16 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 1 17 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 1 18 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 1 19 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 1 20 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 1 21 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 1 22 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 1 23 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 1 24 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 1 25 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 1 26 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 1 27 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 1 28 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 1 29 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 1 30 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 1 31 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 1 32 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 1 *33 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 2 34 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 2 35 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 2 36 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 2 37 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 2 38 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 2 39 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 2 40 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 2 41 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 2 42 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 2 43 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 2 44 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 2 45 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 2 46 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 2 47 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 2 48 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 2 49 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 2 50 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 2 51 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 2 52 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 2 53 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 2 54 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 2 55 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 2 56 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 2 57 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 2 58 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 2 59 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 2 60 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 2 61 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 2 62 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 2 63 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 2 64 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 2 *65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 3 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 3 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 3 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 3 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 3 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 3 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 3 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 3 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 3 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 3 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 3 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 3 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 3 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 3 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 3 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 3 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 3 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 3 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 3 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 3 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 3 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 3 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 3 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 3 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 3 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 3 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 3 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 3 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 3 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 3 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 3 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.9812212 0.0000000 0.0000000 0.0000000 26.9812212 0.0000000 0.0000000 0.0000000 26.9812212 -------------------------- Born effective charges -------------------------- 1 Sn 0.5630107 0.0000000 0.0000000 0.0000000 0.5630107 0.0000000 0.0000000 0.0000000 0.5630107 2 Pt -2.3814682 0.0000000 0.0000000 0.0000000 -2.3814682 0.0000000 0.0000000 0.0000000 -2.3814682 3 Th 1.8184574 0.0000000 0.0000000 0.0000000 1.8184574 0.0000000 0.0000000 0.0000000 1.8184574 ---------------------------------------------------------------------------- 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: 0.023 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.028 --------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:48:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:48:52]------------------------- 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 3.365207115000000 3.365207115000000 b 3.365207115000000 0.000000000000000 3.365207115000000 c 3.365207115000000 3.365207115000000 0.000000000000000 Atomic positions (fractional): 1 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 2 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460828460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460828460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460828460000000 Atomic positions (fractional): 1 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 1 3 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 1 4 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 1 5 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 1 6 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 1 7 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 1 8 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 1 9 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 1 10 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 1 11 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 1 12 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 1 13 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 1 14 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 1 15 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 1 16 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 1 17 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 1 18 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 1 19 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 1 20 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 1 21 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 1 22 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 1 23 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 1 24 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 1 25 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 1 26 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 1 27 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 1 28 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 1 29 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 1 30 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 1 31 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 1 32 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 1 33 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 33 34 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 33 35 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 33 36 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 33 37 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 33 38 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 33 39 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 33 40 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 33 41 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 33 42 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 33 43 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 33 44 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 33 45 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 33 46 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 33 47 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 33 48 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 33 49 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 33 50 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 33 51 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 33 52 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 33 53 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 33 54 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 33 55 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 33 56 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 33 57 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 33 58 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 33 59 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 33 60 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 33 61 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 33 62 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 33 63 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 33 64 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 33 65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 65 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 65 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 65 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 65 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 65 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 65 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 65 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 65 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 65 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 65 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 65 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 65 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 65 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 65 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 65 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 65 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 65 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 65 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 65 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 65 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 65 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 65 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 65 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 65 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 65 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 65 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 65 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 65 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 65 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 65 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 65 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.9812212 0.0000000 0.0000000 0.0000000 26.9812212 0.0000000 0.0000000 0.0000000 26.9812212 -------------------------- Born effective charges -------------------------- 1 Sn 0.5630107 0.0000000 0.0000000 0.0000000 0.5630107 0.0000000 0.0000000 0.0000000 0.5630107 2 Pt -2.3814682 0.0000000 0.0000000 0.0000000 -2.3814682 0.0000000 0.0000000 0.0000000 -2.3814682 3 Th 1.8184574 0.0000000 0.0000000 0.0000000 1.8184574 0.0000000 0.0000000 0.0000000 1.8184574 ---------------------------------------------------------------------------- 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: -0.00000003 (xyz) -0.00000003 (xyz) -0.00000003 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:48:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:48:55]------------------------- 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 3.365207115000000 3.365207115000000 b 3.365207115000000 0.000000000000000 3.365207115000000 c 3.365207115000000 3.365207115000000 0.000000000000000 Atomic positions (fractional): 1 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 2 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460828460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460828460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460828460000000 Atomic positions (fractional): 1 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 1 3 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 1 4 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 1 5 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 1 6 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 1 7 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 1 8 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 1 9 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 1 10 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 1 11 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 1 12 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 1 13 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 1 14 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 1 15 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 1 16 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 1 17 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 1 18 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 1 19 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 1 20 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 1 21 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 1 22 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 1 23 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 1 24 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 1 25 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 1 26 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 1 27 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 1 28 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 1 29 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 1 30 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 1 31 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 1 32 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 1 33 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 33 34 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 33 35 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 33 36 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 33 37 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 33 38 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 33 39 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 33 40 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 33 41 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 33 42 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 33 43 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 33 44 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 33 45 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 33 46 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 33 47 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 33 48 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 33 49 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 33 50 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 33 51 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 33 52 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 33 53 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 33 54 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 33 55 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 33 56 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 33 57 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 33 58 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 33 59 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 33 60 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 33 61 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 33 62 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 33 63 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 33 64 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 33 65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 65 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 65 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 65 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 65 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 65 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 65 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 65 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 65 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 65 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 65 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 65 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 65 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 65 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 65 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 65 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 65 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 65 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 65 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 65 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 65 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 65 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 65 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 65 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 65 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 65 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 65 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 65 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 65 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 65 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 65 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 65 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 26.9812212 0.0000000 0.0000000 0.0000000 26.9812212 0.0000000 0.0000000 0.0000000 26.9812212 -------------------------- Born effective charges -------------------------- 1 Sn 0.5630107 0.0000000 0.0000000 0.0000000 0.5630107 0.0000000 0.0000000 0.0000000 0.5630107 2 Pt -2.3814682 0.0000000 0.0000000 0.0000000 -2.3814682 0.0000000 0.0000000 0.0000000 -2.3814682 3 Th 1.8184574 0.0000000 0.0000000 0.0000000 1.8184574 0.0000000 0.0000000 0.0000000 1.8184574 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xyz) -0.00000003 (xyz) -0.00000003 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] 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: 0.98, Number of G-points: 307, Lambda: 0.53 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 84 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 3.394 ( -0.000 0.000 0.000) 0.000 3.394 ( 0.000 -0.000 0.000) 0.000 3.394 ( 0.000 0.000 -0.000) 0.000 4.202 ( -0.000 0.000 -0.000) 0.000 4.202 ( 0.000 0.000 -0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -11.656 11.656 11.656) 20.188 0.406 ( -11.656 11.656 11.656) 20.188 0.777 ( -22.196 22.196 22.196) 38.444 3.403 ( -0.496 0.496 0.496) 0.858 3.403 ( -0.496 0.496 0.496) 0.858 3.510 ( 0.626 -0.626 -0.626) 1.084 4.198 ( 0.256 -0.256 -0.256) 0.443 4.198 ( 0.256 -0.256 -0.256) 0.443 4.229 ( -0.765 0.765 0.765) 1.325 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -10.927 10.927 10.927) 18.925 0.794 ( -10.927 10.927 10.927) 18.925 1.505 ( -19.962 19.962 19.962) 34.575 3.426 ( -0.797 0.797 0.797) 1.380 3.426 ( -0.797 0.797 0.797) 1.380 3.482 ( 0.952 -0.952 -0.952) 1.649 4.182 ( 0.687 -0.687 -0.687) 1.191 4.182 ( 0.687 -0.687 -0.687) 1.191 4.263 ( -1.153 1.153 1.153) 1.997 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -9.800 9.800 9.800) 16.973 1.151 ( -9.800 9.800 9.800) 16.973 2.122 ( -15.628 15.628 15.628) 27.069 3.456 ( -1.000 1.000 1.000) 1.732 3.456 ( -1.000 1.000 1.000) 1.732 3.457 ( 0.176 -0.176 -0.176) 0.305 4.148 ( 1.377 -1.377 -1.377) 2.385 4.148 ( 1.377 -1.377 -1.377) 2.385 4.302 ( -1.080 1.080 1.080) 1.870 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -8.089 8.089 8.089) 14.011 1.459 ( -8.089 8.089 8.089) 14.011 2.542 ( -8.431 8.431 8.431) 14.603 3.496 ( -1.370 1.370 1.370) 2.372 3.496 ( -1.370 1.370 1.370) 2.372 3.497 ( -2.823 2.823 2.823) 4.889 4.086 ( 2.198 -2.198 -2.198) 3.808 4.086 ( 2.198 -2.198 -2.198) 3.808 4.334 ( -0.731 0.731 0.731) 1.266 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -5.473 5.473 5.473) 9.479 1.695 ( -5.473 5.473 5.473) 9.479 2.709 ( -2.024 2.024 2.024) 3.506 3.552 ( -1.848 1.848 1.848) 3.201 3.552 ( -1.848 1.848 1.848) 3.201 3.640 ( -4.775 4.775 4.775) 8.271 4.000 ( 2.688 -2.688 -2.688) 4.655 4.000 ( 2.688 -2.688 -2.688) 4.655 4.352 ( -0.335 0.335 0.335) 0.579 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -1.949 1.949 1.949) 3.376 1.824 ( -1.949 1.949 1.949) 3.376 2.736 ( -0.115 0.115 0.115) 0.199 3.612 ( -1.273 1.273 1.273) 2.204 3.612 ( -1.273 1.273 1.273) 2.204 3.769 ( -2.168 2.168 2.168) 3.755 3.919 ( 1.620 -1.620 -1.620) 2.806 3.919 ( 1.620 -1.620 -1.620) 2.806 4.358 ( -0.068 0.068 0.068) 0.118 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 -0.000 17.633) 17.633 0.415 ( 0.000 -0.000 17.633) 17.633 0.933 ( 0.000 -0.000 39.005) 39.005 3.374 ( -0.000 0.000 -1.713) 1.713 3.374 ( -0.000 0.000 -1.713) 1.713 3.573 ( 0.000 -0.000 4.588) 4.588 4.148 ( -0.000 0.000 -5.895) 5.895 4.237 ( 0.000 -0.000 2.903) 2.903 4.237 ( 0.000 -0.000 2.903) 2.903 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -7.202 7.202 14.466) 17.692 0.735 ( -8.836 8.836 14.434) 19.092 1.466 ( -9.141 9.141 31.961) 34.476 3.362 ( -1.072 1.072 -2.568) 2.982 3.369 ( -1.465 1.465 -3.302) 3.898 3.608 ( 2.490 -2.490 7.734) 8.499 4.075 ( -1.060 1.060 -8.595) 8.724 4.262 ( 1.214 -1.214 3.755) 4.129 4.281 ( -0.369 0.369 3.557) 3.595 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -8.775 8.775 11.570) 16.967 1.094 ( -8.681 8.681 12.675) 17.646 2.023 ( -11.392 11.392 22.556) 27.719 3.355 ( -1.510 1.510 -4.855) 5.304 3.363 ( -1.972 1.972 -3.471) 4.453 3.651 ( 2.989 -2.989 11.029) 11.811 3.999 ( -2.117 2.117 -11.151) 11.545 4.264 ( 2.570 -2.570 4.021) 5.420 4.330 ( -0.061 0.061 3.852) 3.853 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -8.345 8.345 9.289) 15.019 1.412 ( -7.223 7.223 10.894) 14.934 2.461 ( -8.572 8.572 12.431) 17.363 3.346 ( -3.198 3.198 -5.115) 6.828 3.375 ( -2.944 2.944 -4.095) 5.840 3.726 ( 2.935 -2.935 13.851) 14.460 3.916 ( -2.651 2.651 -12.830) 13.367 4.233 ( 4.043 -4.043 3.743) 6.833 4.369 ( 0.465 -0.465 3.855) 3.910 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -6.478 6.478 6.828) 11.426 1.664 ( -5.037 5.037 8.232) 10.887 2.679 ( -3.061 3.061 3.246) 5.411 3.398 ( -5.996 5.996 -5.044) 9.867 3.409 ( -4.187 4.187 -4.058) 7.178 3.804 ( -0.430 0.430 -1.750) 1.853 3.859 ( 0.010 -0.010 4.303) 4.303 4.164 ( 5.390 -5.390 3.088) 8.224 4.396 ( 1.070 -1.070 3.883) 4.168 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -3.300 3.300 3.754) 5.989 1.820 ( -2.006 2.006 4.579) 5.386 2.723 ( -0.641 0.641 -0.689) 1.138 3.454 ( -5.147 5.147 -9.729) 12.151 3.476 ( -5.369 5.369 -3.227) 8.251 3.775 ( -3.947 3.947 -7.071) 9.009 3.950 ( 2.818 -2.818 12.323) 12.951 4.062 ( 6.080 -6.080 2.229) 8.883 4.411 ( 1.648 -1.648 4.397) 4.976 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 0.651 -0.651 0.396) 1.002 1.854 ( 1.612 -1.612 0.376) 2.310 2.724 ( -0.571 0.571 -1.058) 1.331 3.406 ( -3.690 3.690 -14.639) 15.541 3.573 ( -5.182 5.182 -1.669) 7.516 3.826 ( -3.110 3.110 -0.871) 4.483 3.949 ( 5.060 -5.060 1.028) 7.230 3.984 ( 3.426 -3.426 6.898) 8.430 4.423 ( 2.240 -2.240 5.440) 6.295 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 5.164 -5.164 -3.563) 8.126 1.775 ( 4.610 -4.610 -2.430) 6.958 2.719 ( 0.399 -0.399 -1.260) 1.380 3.320 ( -3.844 3.844 -14.613) 15.591 3.646 ( -0.583 0.583 1.291) 1.531 3.810 ( 5.671 -5.671 2.118) 8.295 3.882 ( -0.315 0.315 -1.619) 1.679 4.014 ( -2.434 2.434 1.483) 3.749 4.430 ( 2.935 -2.935 5.865) 7.185 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 8.019 -8.019 -6.315) 12.981 1.591 ( 8.001 -8.001 -4.102) 12.036 2.632 ( 5.550 -5.550 -4.385) 8.991 3.264 ( -4.500 4.500 -11.343) 13.006 3.624 ( 3.819 -3.819 2.924) 6.142 3.675 ( 6.993 -6.993 2.290) 10.151 3.927 ( -5.114 5.114 -3.187) 7.903 4.093 ( -3.137 3.137 0.179) 4.439 4.420 ( 3.500 -3.500 5.268) 7.229 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 10.095 -10.095 -7.391) 16.076 1.326 ( 10.613 -10.613 -4.436) 15.652 2.334 ( 13.981 -13.981 -8.270) 21.432 3.269 ( -4.702 4.702 -6.658) 9.410 3.565 ( 3.810 -3.810 2.302) 5.859 3.575 ( 4.165 -4.165 2.704) 6.482 4.012 ( -4.938 4.938 -2.661) 7.474 4.153 ( -2.203 2.203 -0.489) 3.154 4.390 ( 3.759 -3.759 3.918) 6.603 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 11.747 -11.747 -6.328) 17.777 1.014 ( 12.645 -12.645 -3.364) 18.196 1.836 ( 20.890 -20.890 -7.439) 30.466 3.309 ( -3.539 3.539 -3.441) 6.074 3.505 ( 3.135 -3.135 1.158) 4.582 3.538 ( 1.754 -1.754 2.155) 3.286 4.087 ( -3.720 3.720 -1.508) 5.473 4.185 ( -1.263 1.263 -0.551) 1.869 4.339 ( 3.600 -3.600 2.035) 5.483 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 12.935 -12.935 0.000) 18.293 0.683 ( 14.195 -14.195 -0.000) 20.075 1.251 ( 25.417 -25.417 0.000) 35.946 3.351 ( -2.020 2.020 -0.000) 2.857 3.449 ( 2.295 -2.295 0.000) 3.246 3.529 ( 0.518 -0.518 -0.000) 0.733 4.148 ( -2.402 2.402 0.000) 3.397 4.203 ( -0.615 0.615 -0.000) 0.870 4.275 ( 2.909 -2.909 -0.000) 4.114 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 -0.000 15.644) 15.644 0.797 ( 0.000 -0.000 15.644) 15.644 1.743 ( 0.000 -0.000 31.004) 31.004 3.317 ( -0.000 0.000 -3.230) 3.230 3.317 ( -0.000 0.000 -3.230) 3.230 3.734 ( 0.000 -0.000 9.457) 9.457 3.947 ( -0.000 0.000 -11.491) 11.491 4.322 ( 0.000 -0.000 4.196) 4.196 4.322 ( 0.000 -0.000 4.196) 4.196 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -4.705 4.705 13.523) 15.072 1.055 ( -6.773 6.773 13.306) 16.395 2.116 ( -4.411 4.411 23.763) 24.568 3.281 ( -0.403 0.403 -4.478) 4.514 3.287 ( -0.939 0.939 -4.038) 4.251 3.806 ( -1.055 1.055 -9.576) 9.691 3.847 ( 1.339 -1.339 8.008) 8.229 4.355 ( 1.301 -1.301 4.115) 4.508 4.373 ( -0.187 0.187 4.139) 4.147 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -6.548 6.548 11.000) 14.379 1.366 ( -7.692 7.692 11.096) 15.539 2.452 ( -5.343 5.343 14.085) 15.984 3.236 ( -1.074 1.074 -5.626) 5.827 3.269 ( -1.930 1.930 -4.704) 5.438 3.690 ( -2.590 2.590 -15.221) 15.656 3.951 ( 2.212 -2.212 14.607) 14.938 4.354 ( 2.755 -2.755 3.606) 5.309 4.422 ( 0.024 -0.024 4.061) 4.061 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -6.248 6.248 8.436) 12.216 1.640 ( -5.901 5.901 8.988) 12.265 2.652 ( -2.764 2.764 3.984) 5.581 3.221 ( -3.647 3.647 -6.104) 7.991 3.273 ( -3.263 3.263 -4.762) 6.631 3.590 ( -3.656 3.656 -14.075) 14.994 4.069 ( 2.378 -2.378 14.577) 14.960 4.310 ( 4.301 -4.301 2.841) 6.713 4.465 ( 0.496 -0.496 4.579) 4.632 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( -4.130 4.130 5.450) 7.988 1.829 ( -2.817 2.817 6.074) 7.264 2.692 ( -0.781 0.781 -1.912) 2.208 3.227 ( -4.066 4.066 -10.738) 12.181 3.315 ( -4.945 4.945 -3.968) 8.041 3.568 ( -5.966 5.966 -7.590) 11.349 4.156 ( 3.136 -3.136 10.872) 11.742 4.223 ( 5.678 -5.678 2.015) 8.278 4.507 ( 1.138 -1.138 6.198) 6.404 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.768 0.768 2.211) 2.463 1.900 ( 0.880 -0.880 2.349) 2.658 2.683 ( -1.227 1.227 -2.665) 3.181 3.159 ( -3.132 3.132 -14.043) 14.725 3.408 ( -6.382 6.382 -2.643) 9.405 3.673 ( -7.228 7.228 -2.305) 10.478 4.102 ( 6.436 -6.436 1.276) 9.191 4.160 ( 4.748 -4.748 5.500) 8.680 4.551 ( 2.035 -2.035 7.464) 7.999 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 4.570 -4.570 -1.208) 6.575 1.846 ( 2.960 -2.960 -0.437) 4.208 2.693 ( -1.459 1.459 -1.511) 2.558 3.075 ( -3.397 3.397 -12.843) 13.712 3.538 ( -6.702 6.702 -1.304) 9.567 3.813 ( -5.682 5.682 -0.256) 8.040 3.967 ( 6.070 -6.070 0.557) 8.603 4.073 ( 5.924 -5.924 1.426) 8.498 4.576 ( 3.012 -3.012 6.736) 7.970 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 7.676 -7.676 -3.216) 11.322 1.724 ( 6.420 -6.420 -1.803) 9.257 2.684 ( 1.751 -1.751 -1.571) 2.933 3.039 ( -4.719 4.719 -8.997) 11.202 3.668 ( -4.289 4.289 0.579) 6.093 3.851 ( 3.145 -3.145 -0.957) 4.550 3.853 ( 5.267 -5.267 1.648) 7.629 4.003 ( -2.583 2.583 -1.491) 3.946 4.565 ( 3.692 -3.692 4.838) 7.118 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 10.009 -10.009 -2.915) 14.452 1.522 ( 9.270 -9.270 -1.661) 13.214 2.540 ( 8.920 -8.920 -2.729) 12.906 3.090 ( -5.723 5.723 -3.733) 8.913 3.679 ( 3.921 -3.921 1.537) 5.754 3.714 ( 6.320 -6.320 0.969) 8.990 3.866 ( -5.233 5.233 -1.726) 7.600 4.076 ( -3.646 3.646 -0.739) 5.209 4.519 ( 4.022 -4.022 2.478) 6.204 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 11.597 -11.597 0.000) 16.400 1.273 ( 11.392 -11.392 0.000) 16.111 2.229 ( 16.216 -16.216 0.000) 22.932 3.193 ( -4.898 4.898 0.000) 6.927 3.593 ( 3.921 -3.921 0.000) 5.545 3.608 ( 3.577 -3.577 0.000) 5.058 3.979 ( -4.971 4.971 0.000) 7.030 4.140 ( -2.342 2.342 0.000) 3.312 4.440 ( 4.034 -4.034 0.000) 5.704 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.000 -0.000 13.162) 13.162 1.126 ( 0.000 -0.000 13.162) 13.162 2.321 ( 0.000 -0.000 19.258) 19.258 3.226 ( -0.000 0.000 -4.779) 4.779 3.226 ( -0.000 0.000 -4.779) 4.779 3.622 ( -0.000 0.000 -16.115) 16.115 4.011 ( 0.000 -0.000 14.007) 14.007 4.416 ( 0.000 -0.000 3.789) 3.789 4.416 ( 0.000 -0.000 3.789) 3.789 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -3.494 3.494 11.465) 12.484 1.337 ( -5.432 5.432 11.316) 13.677 2.525 ( -1.753 1.753 11.811) 12.068 3.163 ( 0.223 -0.223 -5.871) 5.880 3.178 ( -0.970 0.970 -5.447) 5.617 3.455 ( -1.931 1.931 -16.400) 16.625 4.161 ( 1.379 -1.379 14.843) 14.970 4.440 ( 1.391 -1.391 3.158) 3.720 4.461 ( -0.375 0.375 3.504) 3.544 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -4.982 4.982 9.248) 11.626 1.599 ( -6.572 6.572 9.185) 13.067 2.644 ( -1.196 1.196 2.098) 2.695 3.095 ( -0.981 0.981 -6.774) 6.915 3.151 ( -2.269 2.269 -5.528) 6.392 3.348 ( -3.687 3.687 -12.900) 13.914 4.279 ( 2.336 -2.336 12.597) 13.023 4.423 ( 2.913 -2.913 2.385) 4.760 4.518 ( -0.573 0.573 4.878) 4.944 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -4.333 4.333 6.517) 8.946 1.821 ( -4.414 4.414 6.707) 9.162 2.637 ( -0.714 0.714 -5.303) 5.398 3.042 ( -1.748 1.748 -9.119) 9.448 3.163 ( -4.051 4.051 -4.643) 7.374 3.349 ( -6.068 6.068 -5.973) 10.456 4.333 ( 3.017 -3.017 7.465) 8.599 4.361 ( 4.488 -4.488 1.627) 6.552 4.598 ( -0.030 0.030 7.458) 7.458 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -1.968 1.968 3.434) 4.420 1.938 ( -0.640 0.640 3.418) 3.535 2.597 ( -2.137 2.137 -6.159) 6.861 2.966 ( -1.379 1.379 -9.726) 9.919 3.234 ( -5.943 5.943 -3.034) 8.935 3.470 ( -7.941 7.941 -2.116) 11.428 4.257 ( 5.848 -5.848 0.998) 8.330 4.314 ( 4.089 -4.089 3.594) 6.809 4.674 ( 1.126 -1.126 7.423) 7.591 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 1.157 -1.157 0.893) 1.864 1.928 ( 3.166 -3.166 0.288) 4.487 2.606 ( -3.610 3.610 -3.752) 6.336 2.897 ( -1.505 1.505 -7.663) 7.953 3.360 ( -7.167 7.167 -1.522) 10.249 3.641 ( -8.112 8.112 -0.738) 11.496 4.122 ( 6.596 -6.596 0.541) 9.343 4.229 ( 5.804 -5.804 1.288) 8.308 4.708 ( 2.354 -2.354 5.357) 6.308 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 6.298 -6.298 -0.999) 8.962 1.836 ( 4.291 -4.291 -0.308) 6.076 2.662 ( -2.827 2.827 -0.976) 4.116 2.869 ( -2.565 2.565 -4.650) 5.897 3.517 ( -7.380 7.380 -0.511) 10.450 3.810 ( -6.752 6.752 -0.040) 9.549 3.975 ( 6.461 -6.461 0.181) 9.139 4.084 ( 7.266 -7.266 0.019) 10.275 4.689 ( 3.270 -3.270 2.697) 5.354 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 8.600 -8.600 0.000) 12.163 1.702 ( 7.082 -7.082 -0.000) 10.016 2.662 ( 2.851 -2.851 0.000) 4.032 2.934 ( -5.478 5.478 0.000) 7.747 3.674 ( -6.082 6.082 0.000) 8.601 3.840 ( 4.866 -4.866 0.000) 6.882 3.876 ( 5.753 -5.753 0.000) 8.136 3.979 ( -3.169 3.169 -0.000) 4.482 4.623 ( 3.803 -3.803 0.000) 5.379 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 -0.000 10.752) 10.752 1.399 ( 0.000 -0.000 10.752) 10.752 2.613 ( 0.000 -0.000 5.677) 5.677 3.100 ( -0.000 0.000 -6.109) 6.109 3.100 ( -0.000 0.000 -6.109) 6.109 3.246 ( -0.000 0.000 -14.926) 14.926 4.348 ( 0.000 -0.000 14.518) 14.518 4.488 ( 0.000 -0.000 2.507) 2.507 4.488 ( 0.000 -0.000 2.507) 2.507 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -2.703 2.703 9.149) 9.915 1.570 ( -4.519 4.519 9.085) 11.108 2.623 ( 0.036 -0.036 -4.607) 4.608 3.018 ( 0.527 -0.527 -6.120) 6.165 3.043 ( -1.261 1.261 -6.148) 6.402 3.146 ( -2.811 2.811 -8.226) 9.136 4.456 ( 2.449 -2.449 7.923) 8.647 4.497 ( 1.451 -1.451 1.804) 2.732 4.555 ( -1.720 1.720 6.865) 7.283 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -3.649 3.649 6.722) 8.475 1.783 ( -5.398 5.398 6.735) 10.180 2.531 ( -0.552 0.552 -10.423) 10.452 2.946 ( 0.266 -0.266 -5.514) 5.527 3.026 ( -3.030 3.030 -5.083) 6.648 3.170 ( -4.689 4.689 -3.166) 7.348 4.459 ( 2.461 -2.461 3.551) 4.973 4.463 ( 3.002 -3.002 1.169) 4.403 4.677 ( -0.837 0.837 8.147) 8.232 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -2.685 2.685 3.724) 5.319 1.941 ( -2.763 2.763 3.631) 5.334 2.451 ( -2.612 2.612 -8.624) 9.382 2.878 ( 0.440 -0.440 -4.639) 4.681 3.071 ( -5.085 5.085 -3.086) 7.826 3.277 ( -6.835 6.835 -1.369) 9.762 4.386 ( 4.578 -4.578 0.660) 6.507 4.428 ( 3.092 -3.092 1.912) 4.772 4.767 ( 0.192 -0.192 5.960) 5.966 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -0.562 0.562 1.172) 1.416 1.984 ( 0.977 -0.977 0.764) 1.578 2.462 ( -4.443 4.443 -3.934) 7.413 2.827 ( 0.148 -0.148 -2.691) 2.699 3.184 ( -6.713 6.713 -1.161) 9.564 3.443 ( -8.333 8.333 -0.507) 11.795 4.271 ( 5.908 -5.908 0.283) 8.360 4.358 ( 4.420 -4.420 0.741) 6.294 4.800 ( 1.402 -1.402 3.001) 3.597 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 1.885 -1.885 0.000) 2.666 1.928 ( 4.033 -4.033 0.000) 5.703 2.553 ( -5.106 5.106 0.000) 7.221 2.815 ( -0.511 0.511 0.000) 0.722 3.342 ( -7.462 7.462 0.000) 10.553 3.634 ( -8.316 8.316 0.000) 11.761 4.128 ( 6.631 -6.631 0.000) 9.378 4.241 ( 6.145 -6.145 0.000) 8.690 4.772 ( 2.506 -2.506 0.000) 3.543 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 0.000 -0.000 8.028) 8.028 1.616 ( 0.000 -0.000 8.028) 8.028 2.528 ( -0.000 0.000 -11.419) 11.419 2.957 ( -0.000 0.000 -6.050) 6.050 2.957 ( -0.000 0.000 -6.050) 6.050 3.060 ( -0.000 0.000 -1.344) 1.344 4.530 ( 0.000 -0.000 1.219) 1.219 4.530 ( 0.000 -0.000 1.219) 1.219 4.638 ( 0.000 -0.000 10.288) 10.288 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -2.044 2.044 5.744) 6.431 1.744 ( -3.844 3.844 5.760) 7.921 2.394 ( -0.207 0.207 -11.046) 11.050 2.896 ( -0.050 0.050 -4.541) 4.541 2.914 ( -1.747 1.747 -4.671) 5.284 3.078 ( -1.760 1.760 0.051) 2.489 4.525 ( 1.475 -1.475 0.720) 2.206 4.527 ( 1.230 -1.230 1.080) 2.048 4.747 ( -0.635 0.635 6.827) 6.886 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -2.647 2.647 2.648) 4.585 1.894 ( -4.378 4.378 2.679) 6.746 2.312 ( -1.662 1.662 -6.076) 6.515 2.853 ( 0.409 -0.409 -2.282) 2.354 2.937 ( -3.821 3.821 -2.234) 5.847 3.141 ( -4.053 4.053 -0.268) 5.738 4.479 ( 3.033 -3.033 0.323) 4.301 4.500 ( 2.006 -2.006 0.676) 2.916 4.818 ( -0.400 0.400 3.355) 3.403 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -1.957 1.957 0.000) 2.768 1.982 ( -1.806 1.806 -0.000) 2.554 2.341 ( -3.705 3.705 0.000) 5.239 2.826 ( 0.770 -0.770 -0.000) 1.089 3.034 ( -5.616 5.616 0.000) 7.942 3.264 ( -6.793 6.793 0.000) 9.607 4.394 ( 4.600 -4.600 0.000) 6.505 4.447 ( 3.053 -3.053 0.000) 4.317 4.838 ( 0.364 -0.364 0.000) 0.514 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.000 -0.000 3.313) 3.313 1.751 ( 0.000 -0.000 3.313) 3.313 2.286 ( -0.000 0.000 -6.690) 6.690 2.848 ( -0.000 0.000 -2.821) 2.821 2.848 ( -0.000 0.000 -2.821) 2.821 3.068 ( 0.000 -0.000 0.613) 0.613 4.547 ( 0.000 -0.000 0.333) 0.333 4.547 ( 0.000 -0.000 0.333) 0.333 4.800 ( 0.000 -0.000 3.640) 3.640 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -1.720 1.720 0.000) 2.432 1.814 ( -3.556 3.556 0.000) 5.029 2.252 ( -0.483 0.483 0.000) 0.683 2.838 ( -0.386 0.386 0.000) 0.546 2.855 ( -2.033 2.033 0.000) 2.876 3.083 ( -1.215 1.215 0.000) 1.718 4.533 ( 1.480 -1.480 0.000) 2.092 4.538 ( 0.993 -0.993 0.000) 1.404 4.827 ( -0.441 0.441 -0.000) 0.624 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -0.000 9.286 13.865) 16.687 0.987 ( -0.000 13.019 12.821) 18.273 1.883 ( -0.000 11.947 26.546) 29.111 3.284 ( 0.000 -2.858 -3.806) 4.759 3.394 ( -0.000 6.413 -3.880) 7.495 3.689 ( -0.000 -3.420 10.428) 10.975 3.972 ( 0.000 1.936 -11.264) 11.429 4.264 ( 0.000 -4.994 3.947) 6.366 4.358 ( -0.000 2.889 4.100) 5.016 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -4.185 9.752 11.478) 15.632 1.287 ( -3.105 11.256 11.400) 16.318 2.300 ( -4.249 10.687 17.656) 21.071 3.208 ( -3.254 -4.462 -5.169) 7.564 3.426 ( 1.592 9.177 -4.239) 10.233 3.777 ( 1.315 -3.301 13.102) 13.575 3.864 ( -1.429 2.392 -13.181) 13.472 4.242 ( -0.799 -7.443 3.748) 8.372 4.430 ( 2.245 3.559 4.084) 5.864 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -5.230 8.755 8.877) 13.521 1.560 ( -3.591 8.170 9.734) 13.206 2.592 ( -3.861 5.866 7.710) 10.429 3.151 ( -7.546 -4.842 -5.553) 10.546 3.477 ( 2.711 12.411 -4.324) 13.419 3.755 ( -2.493 2.689 -13.628) 14.113 3.891 ( 1.543 -2.749 14.681) 15.015 4.195 ( -0.921 -9.502 3.351) 10.118 4.480 ( 4.241 3.633 3.961) 6.846 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( -4.073 6.441 5.912) 9.645 1.767 ( -2.357 4.659 7.198) 8.892 2.698 ( -1.409 1.017 0.209) 1.750 3.157 ( -12.273 -3.724 -4.921) 13.737 3.510 ( 1.801 8.707 -9.343) 12.898 3.708 ( -2.358 8.647 -7.949) 11.980 3.993 ( 1.446 -5.305 11.282) 12.550 4.136 ( 0.377 -8.100 5.542) 9.822 4.507 ( 5.579 2.950 4.059) 7.503 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -1.258 2.572 2.326) 3.688 1.877 ( 0.348 1.311 3.897) 4.126 2.700 ( -1.418 -0.179 -1.940) 2.410 3.211 ( -12.894 -1.875 -6.745) 14.672 3.444 ( -2.898 2.402 -10.915) 11.546 3.804 ( 0.024 12.920 -2.271) 13.118 3.947 ( -0.521 -12.064 2.345) 12.301 4.158 ( 5.254 -1.100 9.544) 10.950 4.515 ( 5.739 1.215 4.766) 7.558 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 6.947 11.867) 13.751 1.271 ( -0.000 10.653 11.885) 15.961 2.386 ( -0.000 5.464 16.699) 17.570 3.177 ( 0.000 -3.895 -5.487) 6.729 3.298 ( -0.000 6.282 -4.574) 7.771 3.656 ( 0.000 2.632 -15.699) 15.918 3.979 ( -0.000 -2.572 14.343) 14.572 4.355 ( 0.000 -5.307 3.780) 6.516 4.451 ( -0.000 2.849 3.857) 4.795 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -3.433 7.414 9.463) 12.502 1.536 ( -2.562 9.811 10.216) 14.394 2.594 ( -1.661 3.758 7.634) 8.669 3.076 ( -3.586 -4.961 -6.294) 8.780 3.327 ( 2.266 10.069 -4.528) 11.271 3.520 ( -2.132 3.357 -15.654) 16.152 4.109 ( 1.036 -2.923 14.651) 14.976 4.326 ( -0.695 -7.688 3.481) 8.468 4.519 ( 2.096 3.578 3.769) 5.604 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -4.355 6.104 6.839) 10.149 1.766 ( -2.256 6.613 8.066) 10.672 2.669 ( -1.054 0.727 -1.180) 1.741 3.023 ( -8.026 -3.902 -5.462) 10.463 3.326 ( 1.875 6.781 -10.752) 12.850 3.481 ( -2.605 10.362 -6.892) 12.714 4.191 ( 0.907 -6.977 8.279) 10.865 4.294 ( 0.616 -5.676 6.934) 8.982 4.573 ( 3.513 3.257 4.554) 6.610 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -2.877 3.154 3.738) 5.674 1.910 ( -0.009 2.788 5.125) 5.834 2.647 ( -1.910 0.030 -4.607) 4.987 3.023 ( -8.495 -1.615 -7.170) 11.233 3.256 ( -3.885 2.409 -9.626) 10.656 3.606 ( -0.711 15.274 -2.353) 15.471 4.118 ( -0.292 -12.912 2.281) 13.115 4.326 ( 4.819 -0.889 7.374) 8.854 4.619 ( 3.827 1.375 6.057) 7.296 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.010 -1.243 0.445) 1.321 1.944 ( 3.367 -0.375 1.928) 3.898 2.635 ( -3.563 1.110 -3.689) 5.247 2.991 ( -4.421 1.145 -10.250) 11.221 3.284 ( -11.513 -0.159 -3.583) 12.059 3.768 ( -0.144 14.741 -1.036) 14.778 3.982 ( -0.391 -14.237 0.976) 14.276 4.308 ( 9.027 0.648 3.489) 9.700 4.649 ( 3.645 -1.192 6.270) 7.350 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 3.502 -5.827 -1.973) 7.079 1.876 ( 6.452 -3.045 -0.293) 7.140 2.664 ( -3.464 1.356 -1.562) 4.035 2.944 ( -3.461 2.768 -8.731) 9.791 3.405 ( -14.518 -1.237 -0.998) 14.605 3.807 ( -2.140 -14.642 0.142) 14.798 3.937 ( 1.936 12.560 -0.320) 12.712 4.220 ( 12.607 1.737 0.999) 12.765 4.647 ( 3.597 -3.034 4.758) 6.692 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 6.824 -8.657 -2.172) 11.235 1.726 ( 8.682 -6.427 -1.021) 10.850 2.668 ( 1.773 -2.022 -0.961) 2.856 2.958 ( -5.329 4.958 -4.481) 8.547 3.544 ( -12.794 -3.757 0.944) 13.368 3.666 ( -5.201 -13.349 -1.153) 14.373 4.018 ( 9.309 6.670 0.698) 11.473 4.124 ( 8.283 7.551 -0.669) 11.228 4.607 ( 3.689 -3.879 2.484) 5.902 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 9.568 -9.912 0.000) 13.777 1.517 ( 10.220 -9.645 0.000) 14.052 2.541 ( 9.932 -7.022 0.000) 12.163 3.066 ( -6.148 5.599 -0.000) 8.315 3.512 ( -3.643 -12.221 0.000) 12.753 3.721 ( -14.813 -2.612 -0.000) 15.041 3.910 ( 14.910 3.093 0.000) 15.228 4.179 ( 3.388 9.649 -0.000) 10.226 4.532 ( 3.898 -3.995 0.000) 5.581 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.000 4.778 9.646) 10.764 1.524 ( -0.000 9.316 10.125) 13.759 2.628 ( -0.000 1.160 3.757) 3.932 3.036 ( 0.000 -4.430 -6.497) 7.863 3.187 ( -0.000 7.651 -5.095) 9.193 3.292 ( 0.000 2.920 -14.504) 14.795 4.309 ( -0.000 -2.857 13.173) 13.479 4.431 ( 0.000 -4.958 2.936) 5.762 4.533 ( -0.000 3.276 3.639) 4.897 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -3.273 4.777 7.346) 9.354 1.747 ( -1.618 8.667 8.152) 12.008 2.621 ( -0.518 -0.258 -5.885) 5.913 2.945 ( -3.301 -3.658 -4.328) 6.558 3.156 ( 1.116 4.086 -10.961) 11.751 3.271 ( -1.743 10.377 -4.086) 11.287 4.354 ( 0.343 -7.483 4.211) 8.593 4.432 ( 0.993 -2.724 6.776) 7.371 4.619 ( 1.084 3.332 5.765) 6.746 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -3.799 3.082 4.557) 6.685 1.922 ( -0.648 5.237 5.452) 7.587 2.542 ( -2.437 0.265 -8.950) 9.280 2.909 ( -3.414 -1.932 -4.357) 5.863 3.090 ( -3.738 1.583 -7.552) 8.574 3.398 ( -0.703 14.816 -1.934) 14.958 4.276 ( -0.147 -10.949 1.691) 11.080 4.452 ( 4.028 -0.502 4.293) 5.909 4.706 ( 1.568 1.546 6.703) 7.056 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -2.060 -0.101 1.566) 2.589 1.996 ( 2.200 1.487 2.421) 3.594 2.506 ( -4.991 1.958 -6.526) 8.446 2.867 ( -1.294 -0.237 -5.004) 5.174 3.120 ( -10.095 0.176 -3.137) 10.572 3.571 ( -0.493 16.458 -0.914) 16.491 4.152 ( -0.077 -13.464 0.845) 13.491 4.425 ( 7.085 0.551 2.013) 7.386 4.760 ( 2.254 -0.520 5.193) 5.685 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.644 -4.120 -0.346) 4.185 1.969 ( 5.256 -1.112 0.459) 5.392 2.550 ( -6.424 3.205 -2.685) 7.665 2.834 ( -0.873 0.834 -3.181) 3.403 3.236 ( -13.788 -0.273 -0.950) 13.823 3.753 ( -0.345 15.172 -0.309) 15.179 3.996 ( -0.039 -14.613 0.281) 14.616 4.349 ( 10.465 1.048 0.640) 10.537 4.759 ( 2.940 -2.291 2.672) 4.587 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 3.831 -7.278 0.000) 8.225 1.871 ( 7.351 -3.616 0.000) 8.192 2.642 ( -4.835 2.299 -0.000) 5.354 2.844 ( -2.013 2.431 -0.000) 3.157 3.393 ( -15.157 -0.759 -0.000) 15.176 3.809 ( -2.130 -15.136 0.000) 15.285 3.933 ( 1.889 12.807 -0.000) 12.946 4.229 ( 13.421 1.711 0.000) 13.530 4.704 ( 3.381 -3.428 0.000) 4.815 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.000 2.888 7.171) 7.731 1.728 ( -0.000 8.303 7.495) 11.185 2.523 ( 0.000 -0.414 -11.060) 11.068 2.921 ( 0.000 -2.525 -3.695) 4.475 3.012 ( 0.000 3.175 -7.797) 8.419 3.125 ( -0.000 6.762 -1.996) 7.051 4.464 ( 0.000 -5.620 1.727) 5.879 4.518 ( -0.000 -0.930 2.934) 3.078 4.669 ( -0.000 2.264 8.186) 8.493 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -2.995 2.464 4.460) 5.910 1.899 ( -0.830 7.421 4.900) 8.931 2.401 ( -1.359 0.366 -10.070) 10.168 2.871 ( -0.961 -1.571 -2.668) 3.242 2.967 ( -1.987 1.228 -5.182) 5.684 3.219 ( -0.516 11.665 -1.147) 11.733 4.401 ( -0.076 -8.253 1.010) 8.315 4.526 ( 2.371 -0.038 1.750) 2.947 4.772 ( 0.198 1.431 5.940) 6.113 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -3.286 0.766 1.584) 3.727 2.008 ( 0.727 4.105 1.921) 4.590 2.357 ( -4.218 1.961 -5.122) 6.919 2.834 ( 0.277 -0.940 -1.859) 2.101 2.987 ( -7.185 0.329 -2.004) 7.467 3.371 ( -0.551 15.380 -0.559) 15.400 4.300 ( -0.008 -11.012 0.462) 11.022 4.503 ( 4.798 0.513 0.822) 4.895 4.827 ( 0.973 0.299 3.002) 3.170 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -1.764 -1.665 0.000) 2.425 2.023 ( 3.228 1.099 -0.000) 3.410 2.420 ( -6.263 3.045 -0.000) 6.964 2.812 ( 0.174 -0.243 0.000) 0.299 3.086 ( -11.343 0.059 -0.000) 11.343 3.560 ( -0.511 16.710 -0.000) 16.718 4.161 ( 0.075 -13.490 0.000) 13.491 4.445 ( 7.528 0.798 0.000) 7.570 4.823 ( 2.015 -1.073 0.000) 2.282 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -0.000 1.590 2.923) 3.327 1.853 ( -0.000 7.464 3.051) 8.064 2.292 ( -0.000 0.411 -6.431) 6.444 2.846 ( -0.000 -0.260 -2.267) 2.282 2.894 ( 0.000 2.445 -2.632) 3.592 3.110 ( -0.000 5.402 0.010) 5.402 4.486 ( 0.000 -5.397 0.415) 5.413 4.550 ( -0.000 0.221 0.497) 0.544 4.813 ( 0.000 1.016 3.438) 3.585 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -2.797 1.378 -0.000) 3.118 1.958 ( -0.415 6.789 -0.000) 6.802 2.271 ( -1.810 1.114 -0.000) 2.125 2.834 ( -0.189 -0.404 0.000) 0.446 2.910 ( -2.860 0.822 -0.000) 2.976 3.207 ( -0.436 11.257 -0.000) 11.266 4.412 ( -0.051 -8.176 0.000) 8.176 4.543 ( 2.435 0.422 0.000) 2.471 4.843 ( 0.145 0.899 -0.000) 0.910 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -0.000 7.303 7.015) 10.127 1.738 ( -0.000 8.101 8.913) 12.044 2.655 ( -0.000 0.775 -0.674) 1.028 2.929 ( 0.000 -4.588 -4.991) 6.779 3.354 ( 0.000 2.375 -15.047) 15.233 3.446 ( -0.000 14.510 -3.265) 14.872 4.202 ( 0.000 -8.328 6.674) 10.672 4.295 ( 0.000 -4.788 9.373) 10.525 4.619 ( -0.000 3.939 3.861) 5.516 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -1.964 5.513 4.283) 7.252 1.906 ( -0.166 4.779 6.791) 8.305 2.604 ( -1.408 -1.434 -7.049) 7.329 2.871 ( -3.505 -2.525 -2.236) 4.864 3.213 ( -0.685 1.613 -13.582) 13.695 3.600 ( -0.045 16.631 -1.847) 16.734 4.113 ( -0.130 -13.154 2.222) 13.341 4.382 ( 0.845 -1.812 9.821) 10.022 4.695 ( 2.065 3.201 4.358) 5.788 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -1.364 2.097 1.241) 2.792 1.998 ( 1.447 1.478 4.100) 4.592 2.537 ( -4.442 -0.759 -7.113) 8.420 2.874 ( -4.611 -0.950 -2.811) 5.483 3.112 ( -3.692 0.629 -9.617) 10.320 3.769 ( 0.084 14.696 -1.197) 14.745 3.977 ( -0.055 -13.339 1.437) 13.417 4.439 ( 2.871 -0.624 6.064) 6.738 4.740 ( 3.658 1.249 4.488) 5.923 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -0.000 4.251 4.819) 6.426 1.914 ( -0.000 6.717 6.230) 9.161 2.509 ( -0.000 -0.919 -10.178) 10.220 2.862 ( -0.000 -2.378 -1.546) 2.836 3.056 ( 0.000 1.091 -9.969) 10.028 3.393 ( 0.000 15.603 -1.663) 15.692 4.274 ( 0.000 -10.997 1.712) 11.129 4.494 ( 0.000 -1.157 5.369) 5.493 4.728 ( 0.000 2.737 5.811) 6.424 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -1.744 2.222 2.023) 3.474 2.028 ( 0.649 3.511 3.797) 5.212 2.406 ( -2.808 -0.097 -8.445) 8.900 2.837 ( -1.049 -1.239 -1.044) 1.930 2.977 ( -2.546 0.121 -6.704) 7.172 3.569 ( 0.059 17.277 -0.896) 17.300 4.150 ( -0.027 -13.419 1.062) 13.461 4.523 ( 1.846 -0.237 3.016) 3.544 4.805 ( 1.276 1.302 4.450) 4.809 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -0.925 -0.791 -0.068) 1.219 2.061 ( 2.779 0.514 1.399) 3.154 2.393 ( -6.479 1.089 -4.036) 7.711 2.822 ( -0.172 0.008 -1.418) 1.428 2.982 ( -7.618 -0.342 -2.358) 7.981 3.751 ( -0.026 14.597 -0.395) 14.603 4.000 ( 0.304 -13.148 0.515) 13.162 4.515 ( 4.166 0.479 1.273) 4.382 4.826 ( 2.674 -0.482 2.285) 3.550 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 1.499 -3.687 0.000) 3.981 2.014 ( 4.940 -2.147 0.000) 5.386 2.477 ( -8.544 1.919 -0.000) 8.757 2.821 ( -0.468 1.115 -0.000) 1.209 3.076 ( -11.404 -0.697 -0.000) 11.425 3.770 ( -1.267 -14.220 0.000) 14.276 3.977 ( 1.683 12.752 -0.000) 12.863 4.467 ( 6.978 1.106 0.000) 7.065 4.786 ( 3.812 -2.143 0.000) 4.373 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -0.000 1.853 1.758) 2.555 2.016 ( -0.000 5.688 2.486) 6.208 2.302 ( 0.000 0.456 -5.754) 5.772 2.836 ( -0.000 -0.563 -0.654) 0.863 2.907 ( 0.000 -0.694 -3.248) 3.321 3.368 ( 0.000 15.969 -0.552) 15.979 4.299 ( 0.000 -10.960 0.516) 10.972 4.556 ( -0.000 0.224 0.965) 0.991 4.840 ( 0.000 1.195 2.890) 3.127 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -1.600 0.614 -0.000) 1.714 2.074 ( 1.255 3.036 -0.000) 3.285 2.296 ( -3.520 0.897 -0.000) 3.633 2.824 ( 0.950 -0.384 0.000) 1.025 2.902 ( -4.545 -0.730 -0.000) 4.603 3.559 ( 0.057 17.479 -0.000) 17.479 4.162 ( 0.047 -13.367 0.000) 13.367 4.553 ( 2.136 0.380 0.000) 2.170 4.861 ( 1.043 0.463 -0.000) 1.141 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.39e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -0.000 0.812 0.071) 0.815 2.095 ( -0.000 1.239 2.067) 2.410 2.308 ( 0.000 -0.096 -4.807) 4.808 2.823 ( -0.000 -0.379 0.840) 0.921 2.894 ( 0.000 -0.129 -4.635) 4.637 3.750 ( 0.000 13.869 -0.435) 13.876 4.004 ( 0.000 -12.309 0.634) 12.325 4.558 ( 0.000 -0.059 1.591) 1.592 4.860 ( 0.000 0.499 2.038) 2.098 =================== 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 3/19773 10.0 2320.917 2320.917 2320.917 -0.000 -0.000 0.000 3/19773 20.0 218.505 218.505 218.505 -0.000 -0.000 0.000 3/19773 30.0 70.329 70.329 70.329 -0.000 -0.000 0.000 3/19773 40.0 38.249 38.249 38.249 -0.000 -0.000 0.000 3/19773 50.0 26.451 26.451 26.451 -0.000 -0.000 0.000 3/19773 60.0 20.611 20.611 20.611 -0.000 -0.000 0.000 3/19773 70.0 17.122 17.122 17.122 -0.000 -0.000 0.000 3/19773 80.0 14.767 14.767 14.767 -0.000 -0.000 0.000 3/19773 90.0 13.046 13.046 13.046 -0.000 -0.000 0.000 3/19773 100.0 11.717 11.717 11.717 -0.000 -0.000 0.000 3/19773 110.0 10.651 10.651 10.651 -0.000 -0.000 0.000 3/19773 120.0 9.774 9.774 9.774 -0.000 -0.000 0.000 3/19773 130.0 9.036 9.036 9.036 -0.000 -0.000 0.000 3/19773 140.0 8.405 8.405 8.405 -0.000 -0.000 0.000 3/19773 150.0 7.858 7.858 7.858 -0.000 -0.000 0.000 3/19773 160.0 7.380 7.380 7.380 -0.000 -0.000 0.000 3/19773 170.0 6.957 6.957 6.957 -0.000 -0.000 0.000 3/19773 180.0 6.581 6.581 6.581 -0.000 -0.000 0.000 3/19773 190.0 6.244 6.244 6.244 -0.000 -0.000 0.000 3/19773 200.0 5.940 5.940 5.940 -0.000 -0.000 0.000 3/19773 210.0 5.664 5.664 5.664 -0.000 -0.000 0.000 3/19773 220.0 5.413 5.413 5.413 -0.000 -0.000 0.000 3/19773 230.0 5.184 5.184 5.184 -0.000 -0.000 0.000 3/19773 240.0 4.973 4.973 4.973 -0.000 -0.000 0.000 3/19773 250.0 4.778 4.778 4.778 -0.000 -0.000 0.000 3/19773 260.0 4.599 4.599 4.599 -0.000 -0.000 0.000 3/19773 270.0 4.432 4.432 4.432 -0.000 -0.000 0.000 3/19773 280.0 4.277 4.277 4.277 -0.000 -0.000 0.000 3/19773 290.0 4.133 4.133 4.133 -0.000 -0.000 0.000 3/19773 300.0 3.998 3.998 3.998 -0.000 -0.000 0.000 3/19773 310.0 3.871 3.871 3.871 -0.000 -0.000 0.000 3/19773 320.0 3.752 3.752 3.752 -0.000 -0.000 0.000 3/19773 330.0 3.641 3.641 3.641 -0.000 -0.000 0.000 3/19773 340.0 3.536 3.536 3.536 -0.000 -0.000 0.000 3/19773 350.0 3.436 3.436 3.436 -0.000 -0.000 0.000 3/19773 360.0 3.342 3.342 3.342 -0.000 -0.000 0.000 3/19773 370.0 3.254 3.254 3.254 -0.000 -0.000 0.000 3/19773 380.0 3.169 3.169 3.169 -0.000 -0.000 0.000 3/19773 390.0 3.089 3.089 3.089 -0.000 -0.000 0.000 3/19773 400.0 3.013 3.013 3.013 -0.000 -0.000 0.000 3/19773 410.0 2.941 2.941 2.941 -0.000 -0.000 0.000 3/19773 420.0 2.872 2.872 2.872 -0.000 -0.000 0.000 3/19773 430.0 2.806 2.806 2.806 -0.000 -0.000 0.000 3/19773 440.0 2.743 2.743 2.743 -0.000 -0.000 0.000 3/19773 450.0 2.683 2.683 2.683 -0.000 -0.000 0.000 3/19773 460.0 2.625 2.625 2.625 -0.000 -0.000 0.000 3/19773 470.0 2.570 2.570 2.570 -0.000 -0.000 0.000 3/19773 480.0 2.517 2.517 2.517 -0.000 -0.000 0.000 3/19773 490.0 2.467 2.467 2.467 -0.000 -0.000 0.000 3/19773 500.0 2.418 2.418 2.418 -0.000 -0.000 0.000 3/19773 510.0 2.371 2.371 2.371 -0.000 -0.000 0.000 3/19773 520.0 2.326 2.326 2.326 -0.000 -0.000 0.000 3/19773 530.0 2.283 2.283 2.283 -0.000 -0.000 0.000 3/19773 540.0 2.241 2.241 2.241 -0.000 -0.000 0.000 3/19773 550.0 2.200 2.200 2.200 -0.000 -0.000 0.000 3/19773 560.0 2.162 2.162 2.162 -0.000 -0.000 0.000 3/19773 570.0 2.124 2.124 2.124 -0.000 -0.000 0.000 3/19773 580.0 2.088 2.088 2.088 -0.000 -0.000 0.000 3/19773 590.0 2.053 2.053 2.053 -0.000 -0.000 0.000 3/19773 600.0 2.019 2.019 2.019 -0.000 -0.000 0.000 3/19773 610.0 1.986 1.986 1.986 -0.000 -0.000 0.000 3/19773 620.0 1.954 1.954 1.954 -0.000 -0.000 0.000 3/19773 630.0 1.924 1.924 1.924 -0.000 -0.000 0.000 3/19773 640.0 1.894 1.894 1.894 -0.000 -0.000 0.000 3/19773 650.0 1.865 1.865 1.865 -0.000 -0.000 0.000 3/19773 660.0 1.837 1.837 1.837 -0.000 -0.000 0.000 3/19773 670.0 1.810 1.810 1.810 -0.000 -0.000 0.000 3/19773 680.0 1.784 1.784 1.784 -0.000 -0.000 0.000 3/19773 690.0 1.758 1.758 1.758 -0.000 -0.000 0.000 3/19773 700.0 1.733 1.733 1.733 -0.000 -0.000 0.000 3/19773 710.0 1.709 1.709 1.709 -0.000 -0.000 0.000 3/19773 720.0 1.685 1.685 1.685 -0.000 -0.000 0.000 3/19773 730.0 1.662 1.662 1.662 -0.000 -0.000 0.000 3/19773 740.0 1.640 1.640 1.640 -0.000 -0.000 0.000 3/19773 750.0 1.618 1.618 1.618 -0.000 -0.000 0.000 3/19773 760.0 1.597 1.597 1.597 -0.000 -0.000 0.000 3/19773 770.0 1.577 1.577 1.577 -0.000 -0.000 0.000 3/19773 780.0 1.557 1.557 1.557 -0.000 -0.000 0.000 3/19773 790.0 1.537 1.537 1.537 -0.000 -0.000 0.000 3/19773 800.0 1.518 1.518 1.518 -0.000 -0.000 0.000 3/19773 810.0 1.499 1.499 1.499 -0.000 -0.000 0.000 3/19773 820.0 1.481 1.481 1.481 -0.000 -0.000 0.000 3/19773 830.0 1.463 1.463 1.463 -0.000 -0.000 0.000 3/19773 840.0 1.446 1.446 1.446 -0.000 -0.000 0.000 3/19773 850.0 1.429 1.429 1.429 -0.000 -0.000 0.000 3/19773 860.0 1.413 1.413 1.413 -0.000 -0.000 0.000 3/19773 870.0 1.397 1.397 1.397 -0.000 -0.000 0.000 3/19773 880.0 1.381 1.381 1.381 -0.000 -0.000 0.000 3/19773 890.0 1.365 1.365 1.365 -0.000 -0.000 0.000 3/19773 900.0 1.350 1.350 1.350 -0.000 -0.000 0.000 3/19773 910.0 1.336 1.336 1.336 -0.000 -0.000 0.000 3/19773 920.0 1.321 1.321 1.321 -0.000 -0.000 0.000 3/19773 930.0 1.307 1.307 1.307 -0.000 -0.000 0.000 3/19773 940.0 1.293 1.293 1.293 -0.000 -0.000 0.000 3/19773 950.0 1.280 1.280 1.280 -0.000 -0.000 0.000 3/19773 960.0 1.267 1.267 1.267 -0.000 -0.000 0.000 3/19773 970.0 1.254 1.254 1.254 -0.000 -0.000 0.000 3/19773 980.0 1.241 1.241 1.241 -0.000 -0.000 0.000 3/19773 990.0 1.228 1.228 1.228 -0.000 -0.000 0.000 3/19773 1000.0 1.216 1.216 1.216 -0.000 -0.000 0.000 3/19773 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:48:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|