----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:00:18]------------------------- 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 3.240603635000000 3.240603635000000 b 3.240603635000000 0.000000000000000 3.240603635000000 c 3.240603635000000 3.240603635000000 0.000000000000000 Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *2 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 *3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.481207270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.481207270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.481207270000000 Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 3 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 *5 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 2 6 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 2 7 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 2 8 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 2 *9 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 3 10 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 3 11 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 3 12 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.962414539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.962414539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.962414539999999 Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 *33 Er 0.25000000000000 0.00000000000000 0.00000000000000 167.259 > 2 34 Er 0.75000000000000 0.00000000000000 0.00000000000000 167.259 > 2 35 Er 0.25000000000000 0.50000000000000 0.00000000000000 167.259 > 2 36 Er 0.75000000000000 0.50000000000000 0.00000000000000 167.259 > 2 37 Er 0.25000000000000 0.00000000000000 0.50000000000000 167.259 > 2 38 Er 0.75000000000000 0.00000000000000 0.50000000000000 167.259 > 2 39 Er 0.25000000000000 0.50000000000000 0.50000000000000 167.259 > 2 40 Er 0.75000000000000 0.50000000000000 0.50000000000000 167.259 > 2 41 Er 0.25000000000000 0.25000000000000 0.25000000000000 167.259 > 2 42 Er 0.75000000000000 0.25000000000000 0.25000000000000 167.259 > 2 43 Er 0.25000000000000 0.75000000000000 0.25000000000000 167.259 > 2 44 Er 0.75000000000000 0.75000000000000 0.25000000000000 167.259 > 2 45 Er 0.25000000000000 0.25000000000000 0.75000000000000 167.259 > 2 46 Er 0.75000000000000 0.25000000000000 0.75000000000000 167.259 > 2 47 Er 0.25000000000000 0.75000000000000 0.75000000000000 167.259 > 2 48 Er 0.75000000000000 0.75000000000000 0.75000000000000 167.259 > 2 49 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 2 50 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 2 51 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 2 52 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 2 53 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 2 54 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 2 55 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 2 56 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 2 57 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 2 58 Er 0.50000000000000 0.25000000000000 0.00000000000000 167.259 > 2 59 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 2 60 Er 0.50000000000000 0.75000000000000 0.00000000000000 167.259 > 2 61 Er 0.00000000000000 0.25000000000000 0.50000000000000 167.259 > 2 62 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 2 63 Er 0.00000000000000 0.75000000000000 0.50000000000000 167.259 > 2 64 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 2 *65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 3 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 3 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 3 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 3 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 3 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 3 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 3 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 3 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 3 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 3 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 3 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 3 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 3 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 3 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 3 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 3 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 3 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 3 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 3 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 3 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 3 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 3 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 3 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 3 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 3 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 3 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 3 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 3 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 3 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 3 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 3 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 87.2571555 0.0000000 0.0000000 0.0000000 87.2571555 0.0000000 0.0000000 0.0000000 87.2571555 -------------------------- Born effective charges -------------------------- 1 Sb 0.3046166 0.0000000 0.0000000 0.0000000 0.3046166 0.0000000 0.0000000 0.0000000 0.3046166 2 Er 0.7150623 0.0000000 0.0000000 0.0000000 0.7150623 0.0000000 0.0000000 0.0000000 0.7150623 3 Pt -1.0196789 0.0000000 0.0000000 0.0000000 -1.0196789 0.0000000 0.0000000 0.0000000 -1.0196789 ---------------------------------------------------------------------------- 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): 0.027 --------------------------------- 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 02:00:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:00:22]------------------------- 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 3.240603635000000 3.240603635000000 b 3.240603635000000 0.000000000000000 3.240603635000000 c 3.240603635000000 3.240603635000000 0.000000000000000 Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 2 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.962414539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.962414539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.962414539999999 Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 33 Er 0.25000000000000 0.00000000000000 0.00000000000000 167.259 > 33 34 Er 0.75000000000000 0.00000000000000 0.00000000000000 167.259 > 33 35 Er 0.25000000000000 0.50000000000000 0.00000000000000 167.259 > 33 36 Er 0.75000000000000 0.50000000000000 0.00000000000000 167.259 > 33 37 Er 0.25000000000000 0.00000000000000 0.50000000000000 167.259 > 33 38 Er 0.75000000000000 0.00000000000000 0.50000000000000 167.259 > 33 39 Er 0.25000000000000 0.50000000000000 0.50000000000000 167.259 > 33 40 Er 0.75000000000000 0.50000000000000 0.50000000000000 167.259 > 33 41 Er 0.25000000000000 0.25000000000000 0.25000000000000 167.259 > 33 42 Er 0.75000000000000 0.25000000000000 0.25000000000000 167.259 > 33 43 Er 0.25000000000000 0.75000000000000 0.25000000000000 167.259 > 33 44 Er 0.75000000000000 0.75000000000000 0.25000000000000 167.259 > 33 45 Er 0.25000000000000 0.25000000000000 0.75000000000000 167.259 > 33 46 Er 0.75000000000000 0.25000000000000 0.75000000000000 167.259 > 33 47 Er 0.25000000000000 0.75000000000000 0.75000000000000 167.259 > 33 48 Er 0.75000000000000 0.75000000000000 0.75000000000000 167.259 > 33 49 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 33 50 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 33 51 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 33 52 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 33 53 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 33 54 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 33 55 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 33 56 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 33 57 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 33 58 Er 0.50000000000000 0.25000000000000 0.00000000000000 167.259 > 33 59 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 33 60 Er 0.50000000000000 0.75000000000000 0.00000000000000 167.259 > 33 61 Er 0.00000000000000 0.25000000000000 0.50000000000000 167.259 > 33 62 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 33 63 Er 0.00000000000000 0.75000000000000 0.50000000000000 167.259 > 33 64 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 87.2571555 0.0000000 0.0000000 0.0000000 87.2571555 0.0000000 0.0000000 0.0000000 87.2571555 -------------------------- Born effective charges -------------------------- 1 Sb 0.3046166 0.0000000 0.0000000 0.0000000 0.3046166 0.0000000 0.0000000 0.0000000 0.3046166 2 Er 0.7150623 0.0000000 0.0000000 0.0000000 0.7150623 0.0000000 0.0000000 0.0000000 0.7150623 3 Pt -1.0196789 0.0000000 0.0000000 0.0000000 -1.0196789 0.0000000 0.0000000 0.0000000 -1.0196789 ---------------------------------------------------------------------------- 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: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (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 02:00:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:00:24]------------------------- 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 3.240603635000000 3.240603635000000 b 3.240603635000000 0.000000000000000 3.240603635000000 c 3.240603635000000 3.240603635000000 0.000000000000000 Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 2 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.962414539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.962414539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.962414539999999 Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 33 Er 0.25000000000000 0.00000000000000 0.00000000000000 167.259 > 33 34 Er 0.75000000000000 0.00000000000000 0.00000000000000 167.259 > 33 35 Er 0.25000000000000 0.50000000000000 0.00000000000000 167.259 > 33 36 Er 0.75000000000000 0.50000000000000 0.00000000000000 167.259 > 33 37 Er 0.25000000000000 0.00000000000000 0.50000000000000 167.259 > 33 38 Er 0.75000000000000 0.00000000000000 0.50000000000000 167.259 > 33 39 Er 0.25000000000000 0.50000000000000 0.50000000000000 167.259 > 33 40 Er 0.75000000000000 0.50000000000000 0.50000000000000 167.259 > 33 41 Er 0.25000000000000 0.25000000000000 0.25000000000000 167.259 > 33 42 Er 0.75000000000000 0.25000000000000 0.25000000000000 167.259 > 33 43 Er 0.25000000000000 0.75000000000000 0.25000000000000 167.259 > 33 44 Er 0.75000000000000 0.75000000000000 0.25000000000000 167.259 > 33 45 Er 0.25000000000000 0.25000000000000 0.75000000000000 167.259 > 33 46 Er 0.75000000000000 0.25000000000000 0.75000000000000 167.259 > 33 47 Er 0.25000000000000 0.75000000000000 0.75000000000000 167.259 > 33 48 Er 0.75000000000000 0.75000000000000 0.75000000000000 167.259 > 33 49 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 33 50 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 33 51 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 33 52 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 33 53 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 33 54 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 33 55 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 33 56 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 33 57 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 33 58 Er 0.50000000000000 0.25000000000000 0.00000000000000 167.259 > 33 59 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 33 60 Er 0.50000000000000 0.75000000000000 0.00000000000000 167.259 > 33 61 Er 0.00000000000000 0.25000000000000 0.50000000000000 167.259 > 33 62 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 33 63 Er 0.00000000000000 0.75000000000000 0.50000000000000 167.259 > 33 64 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 87.2571555 0.0000000 0.0000000 0.0000000 87.2571555 0.0000000 0.0000000 0.0000000 87.2571555 -------------------------- Born effective charges -------------------------- 1 Sb 0.3046166 0.0000000 0.0000000 0.0000000 0.3046166 0.0000000 0.0000000 0.0000000 0.3046166 2 Er 0.7150623 0.0000000 0.0000000 0.0000000 0.7150623 0.0000000 0.0000000 0.0000000 0.7150623 3 Pt -1.0196789 0.0000000 0.0000000 0.0000000 -1.0196789 0.0000000 0.0000000 0.0000000 -1.0196789 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (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: 1.02, Number of G-points: 307, Lambda: 0.99 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: 6.61e-05 7.23e-05 3.39e-05 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 4.098 ( 0.000 0.000 -0.000) 0.000 4.098 ( -0.000 0.000 0.000) 0.000 4.098 ( 0.000 -0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.574 ( -0.000 -0.000 0.000) 0.000 4.574 ( 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: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -12.369 12.369 12.369) 21.424 0.448 ( -12.369 12.369 12.369) 21.424 0.832 ( -22.875 22.875 22.875) 39.620 4.089 ( 0.892 -0.892 -0.892) 1.546 4.103 ( -0.214 0.214 0.214) 0.370 4.103 ( -0.214 0.214 0.214) 0.370 4.570 ( 0.218 -0.218 -0.218) 0.378 4.570 ( 0.218 -0.218 -0.218) 0.378 4.602 ( -1.440 1.440 1.440) 2.494 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -11.465 11.465 11.465) 19.859 0.874 ( -11.465 11.465 11.465) 19.859 1.612 ( -20.677 20.677 20.677) 35.814 4.048 ( 1.348 -1.348 -1.348) 2.335 4.109 ( -0.013 0.013 0.013) 0.023 4.109 ( -0.013 0.013 0.013) 0.023 4.559 ( 0.409 -0.409 -0.409) 0.708 4.559 ( 0.409 -0.409 -0.409) 0.708 4.668 ( -2.080 2.080 2.080) 3.603 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -10.092 10.092 10.092) 17.480 1.259 ( -10.092 10.092 10.092) 17.480 2.285 ( -16.848 16.848 16.848) 29.182 4.003 ( 1.005 -1.005 -1.005) 1.742 4.098 ( 0.642 -0.642 -0.642) 1.112 4.098 ( 0.642 -0.642 -0.642) 1.112 4.542 ( 0.513 -0.513 -0.513) 0.889 4.542 ( 0.513 -0.513 -0.513) 0.889 4.740 ( -1.836 1.836 1.836) 3.180 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -8.205 8.205 8.205) 14.211 1.587 ( -8.205 8.205 8.205) 14.211 2.788 ( -11.068 11.068 11.068) 19.171 3.993 ( -0.703 0.703 0.703) 1.218 4.062 ( 1.326 -1.326 -1.326) 2.296 4.062 ( 1.326 -1.326 -1.326) 2.296 4.524 ( 0.497 -0.497 -0.497) 0.861 4.524 ( 0.497 -0.497 -0.497) 0.861 4.792 ( -1.064 1.064 1.064) 1.844 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -5.562 5.562 5.562) 9.633 1.834 ( -5.562 5.562 5.562) 9.633 3.064 ( -4.641 4.641 4.641) 8.039 4.011 ( 1.425 -1.425 -1.425) 2.467 4.011 ( 1.425 -1.425 -1.425) 2.467 4.058 ( -2.714 2.714 2.714) 4.700 4.508 ( 0.368 -0.368 -0.368) 0.637 4.508 ( 0.368 -0.368 -0.368) 0.637 4.815 ( -0.266 0.266 0.266) 0.460 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -2.007 2.007 2.007) 3.477 1.972 ( -2.007 2.007 2.007) 3.477 3.154 ( -0.962 0.962 0.962) 1.667 3.972 ( 0.629 -0.629 -0.629) 1.090 3.972 ( 0.629 -0.629 -0.629) 1.090 4.146 ( -1.595 1.595 1.595) 2.763 4.499 ( 0.137 -0.137 -0.137) 0.238 4.499 ( 0.137 -0.137 -0.137) 0.238 4.817 ( 0.054 -0.054 -0.054) 0.094 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.000 0.000 21.287) 21.287 0.516 ( -0.000 0.000 21.287) 21.287 0.954 ( -0.000 0.000 38.737) 38.737 4.060 ( 0.000 -0.000 -2.992) 2.992 4.060 ( 0.000 -0.000 -2.992) 2.992 4.179 ( -0.000 0.000 5.982) 5.982 4.501 ( 0.000 -0.000 -6.141) 6.141 4.621 ( -0.000 0.000 3.568) 3.568 4.621 ( -0.000 0.000 3.568) 3.568 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -6.049 6.049 18.275) 20.178 0.845 ( -6.189 6.189 18.492) 20.458 1.537 ( -11.068 11.068 31.755) 35.403 4.015 ( 0.265 -0.265 -4.203) 4.219 4.030 ( -0.949 0.949 -4.044) 4.261 4.242 ( 1.870 -1.870 8.255) 8.668 4.432 ( -1.664 1.664 -8.659) 8.973 4.653 ( 1.299 -1.299 4.466) 4.829 4.679 ( -0.799 0.799 4.346) 4.490 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -7.288 7.288 15.020) 18.217 1.210 ( -7.097 7.097 15.669) 18.608 2.161 ( -13.015 13.015 23.428) 29.794 3.949 ( 0.189 -0.189 -5.698) 5.704 4.005 ( -1.349 1.349 -5.033) 5.383 4.272 ( 3.491 -3.491 6.466) 8.135 4.389 ( -2.958 2.958 -6.821) 8.002 4.664 ( 2.436 -2.436 4.732) 5.853 4.753 ( -0.849 0.849 4.394) 4.555 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -6.714 6.714 12.146) 15.417 1.542 ( -6.289 6.289 13.126) 15.856 2.678 ( -10.705 10.705 15.016) 21.323 3.880 ( -1.180 1.180 -7.493) 7.677 3.973 ( -1.329 1.329 -5.693) 5.995 4.235 ( 2.159 -2.159 0.140) 3.056 4.409 ( -1.198 1.198 0.901) 1.919 4.650 ( 3.240 -3.240 4.402) 6.354 4.816 ( -0.174 0.174 3.979) 3.987 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -4.931 4.931 9.101) 11.465 1.811 ( -4.409 4.409 10.373) 12.103 3.004 ( -5.794 5.794 6.660) 10.559 3.834 ( -3.366 3.366 -9.555) 10.675 3.936 ( -1.350 1.350 -5.537) 5.857 4.201 ( 0.314 -0.314 -0.163) 0.473 4.453 ( 0.254 -0.254 4.405) 4.420 4.616 ( 3.536 -3.536 3.581) 6.151 4.853 ( 0.799 -0.799 3.543) 3.719 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -1.981 1.981 5.427) 6.107 1.986 ( -1.400 1.400 7.068) 7.340 3.131 ( -1.874 1.874 1.101) 2.870 3.801 ( -4.261 4.261 -11.459) 12.947 3.914 ( -1.858 1.858 -4.143) 4.906 4.222 ( -1.188 1.188 1.238) 2.087 4.495 ( 1.210 -1.210 5.023) 5.307 4.571 ( 3.250 -3.250 2.386) 5.178 4.866 ( 1.553 -1.553 3.742) 4.339 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 1.778 -1.778 1.290) 2.825 2.036 ( 2.504 -2.504 3.317) 4.852 3.152 ( -0.138 0.138 -1.036) 1.054 3.769 ( -4.976 4.976 -12.141) 14.033 3.934 ( -2.743 2.743 -1.656) 4.218 4.259 ( 0.754 -0.754 3.032) 3.214 4.509 ( 0.981 -0.981 2.041) 2.468 4.522 ( 2.459 -2.459 0.900) 3.591 4.875 ( 1.929 -1.929 4.720) 5.451 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 5.455 -5.455 -2.324) 8.057 1.947 ( 6.399 -6.399 -0.091) 9.050 3.105 ( 2.610 -2.610 -3.062) 4.796 3.756 ( -5.930 5.930 -11.572) 14.291 4.003 ( -3.185 3.185 1.060) 4.628 4.239 ( 4.667 -4.667 4.730) 8.120 4.477 ( 1.332 -1.332 -0.845) 2.064 4.517 ( -1.215 1.215 -0.512) 1.792 4.882 ( 2.478 -2.478 4.932) 6.050 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 8.447 -8.447 -4.590) 12.797 1.740 ( 9.550 -9.550 -2.396) 13.716 2.918 ( 8.650 -8.650 -7.094) 14.141 3.781 ( -6.365 6.365 -8.726) 12.536 4.099 ( -2.388 2.388 3.370) 4.770 4.178 ( 4.541 -4.541 4.521) 7.853 4.440 ( -0.106 0.106 -2.842) 2.846 4.549 ( -1.702 1.702 -0.359) 2.434 4.868 ( 3.259 -3.259 4.012) 6.111 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 10.822 -10.822 -5.329) 16.206 1.448 ( 11.954 -11.954 -3.472) 17.259 2.523 ( 15.817 -15.817 -9.860) 24.445 3.847 ( -5.993 5.993 -5.187) 9.937 4.141 ( 2.568 -2.568 3.213) 4.849 4.179 ( 0.038 -0.038 4.712) 4.712 4.421 ( -2.191 2.191 -4.401) 5.382 4.580 ( -0.996 0.996 -0.137) 1.415 4.822 ( 3.926 -3.926 2.715) 6.180 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 12.865 -12.865 -4.307) 18.697 1.099 ( 13.844 -13.844 -3.206) 19.840 1.960 ( 21.800 -21.800 -8.409) 31.956 3.933 ( -4.894 4.894 -2.509) 7.361 4.125 ( 1.287 -1.287 1.624) 2.440 4.196 ( 2.246 -2.246 2.836) 4.258 4.448 ( -3.548 3.548 -2.821) 5.757 4.592 ( -0.209 0.209 -0.237) 0.379 4.750 ( 4.111 -4.111 1.424) 5.986 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 14.485 -14.485 -0.000) 20.485 0.730 ( 15.074 -15.074 -0.000) 21.318 1.328 ( 26.092 -26.092 -0.000) 36.900 4.016 ( -3.391 3.391 0.000) 4.795 4.114 ( 0.534 -0.534 -0.000) 0.755 4.156 ( 2.198 -2.198 -0.000) 3.108 4.508 ( -2.730 2.730 0.000) 3.861 4.588 ( 0.298 -0.298 -0.000) 0.421 4.666 ( 3.489 -3.489 -0.000) 4.934 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.000 0.000 19.605) 19.605 1.002 ( -0.000 0.000 19.605) 19.605 1.806 ( -0.000 0.000 32.443) 32.443 3.968 ( 0.000 -0.000 -4.638) 4.638 3.968 ( 0.000 -0.000 -4.638) 4.638 4.290 ( 0.000 -0.000 -11.300) 11.300 4.376 ( -0.000 0.000 10.066) 10.066 4.725 ( -0.000 0.000 4.856) 4.856 4.725 ( -0.000 0.000 4.856) 4.856 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -3.361 3.361 17.627) 18.257 1.279 ( -3.914 3.914 17.773) 18.615 2.236 ( -5.778 5.778 26.049) 27.300 3.894 ( 1.010 -1.010 -6.159) 6.322 3.918 ( -0.734 0.734 -5.451) 5.549 4.172 ( -2.209 2.209 -12.598) 12.979 4.481 ( 1.860 -1.860 11.272) 11.575 4.766 ( 1.360 -1.360 4.830) 5.199 4.791 ( -0.617 0.617 4.876) 4.953 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -4.397 4.397 14.915) 16.160 1.584 ( -4.741 4.741 15.526) 16.912 2.656 ( -7.166 7.166 17.429) 20.162 3.778 ( 0.835 -0.835 -9.038) 9.115 3.871 ( -1.189 1.189 -6.276) 6.497 4.097 ( -3.423 3.423 -11.348) 12.338 4.559 ( 2.895 -2.895 11.581) 12.284 4.774 ( 2.636 -2.636 4.412) 5.775 4.862 ( -0.414 0.414 4.750) 4.786 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -3.762 3.762 11.937) 13.069 1.858 ( -3.710 3.710 13.196) 14.200 2.960 ( -5.123 5.123 8.390) 11.085 3.657 ( -1.077 1.077 -11.183) 11.287 3.827 ( -1.649 1.649 -6.604) 7.004 4.066 ( -4.156 4.156 -8.739) 10.532 4.621 ( 3.226 -3.226 11.073) 11.977 4.747 ( 3.624 -3.624 3.700) 6.321 4.919 ( 0.442 -0.442 4.788) 4.829 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -1.656 1.656 8.393) 8.713 2.061 ( -1.329 1.329 10.422) 10.590 3.097 ( -2.057 2.057 1.278) 3.177 3.569 ( -3.094 3.094 -12.210) 12.970 3.800 ( -2.543 2.543 -5.832) 6.852 4.095 ( -5.325 5.325 -5.314) 9.217 4.660 ( 3.725 -3.725 8.713) 10.181 4.692 ( 4.151 -4.151 2.793) 6.501 4.958 ( 1.321 -1.321 5.577) 5.882 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 1.588 -1.588 4.272) 4.826 2.157 ( 2.194 -2.194 7.030) 7.685 3.124 ( -0.909 0.909 -1.379) 1.886 3.509 ( -4.202 4.202 -12.443) 13.789 3.818 ( -3.928 3.928 -3.807) 6.734 4.183 ( -5.612 5.612 -2.339) 8.274 4.620 ( 4.149 -4.149 1.758) 6.125 4.638 ( 4.835 -4.835 4.657) 8.273 4.992 ( 1.952 -1.952 6.521) 7.081 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 5.059 -5.059 0.563) 7.177 2.120 ( 6.078 -6.078 3.580) 9.312 3.113 ( 0.582 -0.582 -2.012) 2.173 3.483 ( -5.603 5.603 -10.862) 13.445 3.897 ( -5.145 5.145 -1.370) 7.404 4.289 ( -3.893 3.893 0.244) 5.511 4.540 ( 3.711 -3.711 0.654) 5.289 4.550 ( 4.939 -4.939 1.035) 7.062 5.013 ( 2.652 -2.652 5.932) 7.018 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 7.976 -7.976 -1.581) 11.390 1.962 ( 9.337 -9.337 1.062) 13.247 3.018 ( 5.067 -5.067 -3.785) 8.104 3.528 ( -6.992 6.992 -6.793) 11.997 4.021 ( -5.557 5.557 0.510) 7.876 4.330 ( 3.179 -3.179 2.954) 5.379 4.461 ( 3.082 -3.082 -0.472) 4.385 4.482 ( -1.170 1.170 -1.898) 2.518 5.001 ( 3.418 -3.418 4.181) 6.391 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 10.240 -10.240 -1.800) 14.593 1.714 ( 11.741 -11.741 -0.191) 16.606 2.773 ( 11.623 -11.623 -3.934) 16.902 3.642 ( -7.116 7.116 -2.910) 10.477 4.163 ( -5.031 5.031 1.709) 7.318 4.253 ( 4.357 -4.357 1.674) 6.385 4.383 ( 2.405 -2.405 -1.566) 3.744 4.527 ( -2.691 2.691 -0.856) 3.901 4.950 ( 4.040 -4.040 2.074) 6.078 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 11.971 -11.971 -0.000) 16.929 1.412 ( 13.386 -13.386 -0.000) 18.931 2.392 ( 17.871 -17.871 -0.000) 25.273 3.785 ( -6.231 6.231 0.000) 8.812 4.181 ( 2.599 -2.599 -0.000) 3.675 4.264 ( 0.207 -0.207 -0.000) 0.293 4.340 ( -2.292 2.292 0.000) 3.242 4.570 ( -1.378 1.378 0.000) 1.948 4.861 ( 4.343 -4.343 -0.000) 6.142 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 0.000 17.609) 17.609 1.444 ( -0.000 0.000 17.609) 17.609 2.469 ( -0.000 0.000 22.993) 22.993 3.840 ( 0.000 -0.000 -6.198) 6.198 3.840 ( 0.000 -0.000 -6.198) 6.198 3.974 ( 0.000 -0.000 -14.740) 14.740 4.644 ( -0.000 0.000 12.055) 12.055 4.840 ( -0.000 0.000 4.663) 4.663 4.840 ( -0.000 0.000 4.663) 4.663 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -1.909 1.909 16.068) 16.294 1.682 ( -2.747 2.747 16.158) 16.618 2.744 ( -2.806 2.806 16.478) 16.949 3.703 ( 2.542 -2.542 -10.567) 11.162 3.769 ( -0.677 0.677 -7.103) 7.167 3.870 ( -3.917 3.917 -11.610) 12.864 4.759 ( 2.184 -2.184 11.482) 11.890 4.875 ( 1.483 -1.483 4.199) 4.694 4.906 ( -0.792 0.792 4.874) 5.001 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -2.264 2.264 13.731) 14.099 1.938 ( -3.260 3.260 14.208) 14.937 2.966 ( -2.909 2.909 8.408) 9.360 3.519 ( 1.080 -1.080 -12.129) 12.224 3.705 ( -1.412 1.412 -7.656) 7.912 3.850 ( -4.739 4.739 -9.122) 11.319 4.818 ( 2.935 -2.935 9.078) 9.982 4.869 ( 2.878 -2.878 3.512) 5.376 4.986 ( -0.234 0.234 6.185) 6.194 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( -1.054 1.054 10.543) 10.648 2.157 ( -1.855 1.855 11.829) 12.116 3.068 ( -1.349 1.349 0.575) 1.993 3.379 ( -0.997 0.997 -11.165) 11.253 3.662 ( -2.542 2.542 -7.127) 7.983 3.887 ( -6.128 6.128 -6.158) 10.631 4.824 ( 3.971 -3.971 2.693) 6.228 4.835 ( 3.334 -3.334 6.129) 7.733 5.058 ( 0.789 -0.789 7.070) 7.157 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 1.507 -1.507 6.420) 6.765 2.292 ( 1.071 -1.071 8.703) 8.834 3.076 ( -1.258 1.258 -2.666) 3.205 3.293 ( -2.229 2.229 -10.127) 10.606 3.667 ( -4.196 4.196 -5.098) 7.823 3.992 ( -7.219 7.219 -3.238) 10.710 4.748 ( 4.598 -4.598 1.814) 6.751 4.800 ( 4.452 -4.452 3.368) 7.141 5.113 ( 1.558 -1.558 6.637) 6.993 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 4.504 -4.504 2.429) 6.817 2.304 ( 4.783 -4.783 4.959) 8.387 3.085 ( -1.317 1.317 -1.398) 2.329 3.248 ( -3.888 3.888 -8.812) 10.387 3.742 ( -5.752 5.752 -2.425) 8.488 4.139 ( -7.136 7.136 -1.292) 10.175 4.653 ( 4.694 -4.694 0.954) 6.707 4.704 ( 5.887 -5.887 1.378) 8.438 5.137 ( 2.267 -2.267 4.850) 5.814 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 7.024 -7.024 0.137) 9.934 2.189 ( 8.007 -8.007 1.756) 11.459 3.069 ( 1.846 -1.846 -1.329) 2.929 3.297 ( -6.780 6.780 -4.165) 10.455 3.873 ( -6.526 6.526 -0.544) 9.245 4.288 ( -5.897 5.897 -0.097) 8.340 4.551 ( 4.354 -4.354 0.245) 6.163 4.563 ( 6.511 -6.511 0.202) 9.210 5.118 ( 2.981 -2.981 2.438) 4.871 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 8.911 -8.911 -0.000) 12.602 1.979 ( 10.294 -10.294 -0.000) 14.557 2.964 ( 6.292 -6.292 -0.000) 8.898 3.448 ( -7.567 7.567 0.000) 10.701 4.027 ( -6.481 6.481 0.000) 9.165 4.372 ( 2.624 -2.624 -0.000) 3.711 4.452 ( -1.003 1.003 0.000) 1.418 4.455 ( 3.791 -3.791 -0.000) 5.361 5.054 ( 3.608 -3.608 -0.000) 5.102 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -0.000 0.000 15.747) 15.747 1.840 ( -0.000 0.000 15.747) 15.747 2.888 ( -0.000 0.000 12.203) 12.203 3.619 ( 0.000 -0.000 -14.349) 14.349 3.671 ( 0.000 -0.000 -8.059) 8.059 3.671 ( 0.000 -0.000 -8.059) 8.059 4.929 ( -0.000 0.000 11.467) 11.467 4.940 ( -0.000 0.000 3.727) 3.727 4.940 ( -0.000 0.000 3.727) 3.727 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -0.869 0.869 14.256) 14.309 2.045 ( -1.903 1.903 14.331) 14.581 3.008 ( -0.842 0.842 5.362) 5.492 3.421 ( 2.324 -2.324 -11.000) 11.481 3.581 ( -0.867 0.867 -8.655) 8.742 3.635 ( -4.243 4.243 -8.769) 10.625 4.958 ( 1.733 -1.733 4.404) 5.040 4.962 ( 1.589 -1.589 3.053) 3.791 5.065 ( -0.390 0.390 8.886) 8.903 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -0.376 0.376 11.460) 11.473 2.252 ( -1.998 1.998 11.982) 12.311 3.037 ( -0.386 0.386 -2.792) 2.845 3.270 ( 1.226 -1.226 -7.105) 7.313 3.515 ( -2.168 2.168 -8.049) 8.613 3.667 ( -6.081 6.081 -6.100) 10.544 4.938 ( 3.054 -3.054 2.265) 4.877 4.957 ( 2.255 -2.255 3.307) 4.595 5.160 ( 0.455 -0.455 7.358) 7.386 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 1.486 -1.486 7.120) 7.424 2.405 ( -0.251 0.251 8.542) 8.550 2.997 ( -1.211 1.211 -5.220) 5.494 3.181 ( 0.429 -0.429 -5.239) 5.274 3.505 ( -4.012 4.012 -5.546) 7.935 3.777 ( -7.545 7.545 -3.062) 11.100 4.873 ( 4.190 -4.190 1.434) 6.097 4.924 ( 3.300 -3.300 2.008) 5.081 5.217 ( 1.120 -1.120 5.284) 5.516 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 3.822 -3.822 2.564) 5.982 2.451 ( 2.845 -2.845 3.983) 5.661 3.002 ( -3.365 3.365 -2.456) 5.355 3.124 ( -0.227 0.227 -3.694) 3.708 3.576 ( -5.710 5.710 -2.186) 8.367 3.941 ( -8.090 8.090 -1.079) 11.491 4.777 ( 4.829 -4.829 0.636) 6.859 4.845 ( 4.769 -4.769 0.803) 6.792 5.231 ( 1.764 -1.764 2.717) 3.688 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 5.684 -5.684 -0.000) 8.039 2.368 ( 5.859 -5.859 -0.000) 8.287 3.075 ( -1.514 1.514 0.000) 2.141 3.128 ( -4.021 4.021 0.000) 5.686 3.712 ( -6.532 6.532 0.000) 9.237 4.123 ( -7.574 7.574 0.000) 10.711 4.664 ( 4.878 -4.878 -0.000) 6.898 4.719 ( 6.157 -6.157 -0.000) 8.708 5.197 ( 2.406 -2.406 -0.000) 3.403 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -0.000 0.000 13.377) 13.377 2.188 ( -0.000 0.000 13.377) 13.377 3.029 ( 0.000 -0.000 -0.926) 0.926 3.363 ( 0.000 -0.000 -5.333) 5.333 3.463 ( 0.000 -0.000 -9.109) 9.109 3.463 ( 0.000 -0.000 -9.109) 9.109 5.013 ( -0.000 0.000 2.387) 2.387 5.013 ( -0.000 0.000 2.387) 2.387 5.167 ( -0.000 0.000 8.207) 8.207 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 0.102 -0.102 10.583) 10.584 2.350 ( -1.168 1.168 10.740) 10.866 2.985 ( 0.277 -0.277 -5.171) 5.186 3.260 ( 2.841 -2.841 -3.756) 5.500 3.375 ( -1.395 1.395 -7.974) 8.214 3.462 ( -5.502 5.502 -4.897) 9.194 5.017 ( 1.648 -1.648 1.605) 2.830 5.025 ( 1.030 -1.030 1.737) 2.267 5.248 ( 0.253 -0.253 5.667) 5.678 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 1.338 -1.338 5.376) 5.699 2.479 ( -0.924 0.924 6.022) 6.162 2.922 ( -0.090 0.090 -3.919) 3.921 3.166 ( 1.798 -1.798 -2.617) 3.649 3.356 ( -3.351 3.351 -4.301) 6.400 3.572 ( -6.987 6.987 -1.891) 10.061 4.974 ( 3.137 -3.137 0.785) 4.506 5.005 ( 2.055 -2.055 0.922) 3.049 5.287 ( 0.684 -0.684 2.879) 3.038 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 2.825 -2.825 -0.000) 3.996 2.520 ( 0.685 -0.685 -0.000) 0.968 2.919 ( -1.845 1.845 0.000) 2.609 3.116 ( 1.027 -1.027 -0.000) 1.453 3.432 ( -4.996 4.996 0.000) 7.065 3.741 ( -7.994 7.994 0.000) 11.305 4.890 ( 4.263 -4.263 -0.000) 6.029 4.947 ( 3.348 -3.348 -0.000) 4.735 5.282 ( 1.203 -1.203 -0.000) 1.701 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -0.000 0.000 6.802) 6.802 2.443 ( -0.000 0.000 6.802) 6.802 2.937 ( 0.000 -0.000 -3.441) 3.441 3.274 ( 0.000 -0.000 -5.458) 5.458 3.274 ( 0.000 -0.000 -5.458) 5.458 3.331 ( -0.000 0.000 0.263) 0.263 5.052 ( -0.000 0.000 0.821) 0.821 5.052 ( -0.000 0.000 0.821) 0.821 5.302 ( -0.000 0.000 2.963) 2.963 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.761 -0.761 -0.000) 1.076 2.496 ( -0.796 0.796 0.000) 1.125 2.906 ( 0.621 -0.621 -0.000) 0.878 3.198 ( 2.254 -2.254 -0.000) 3.187 3.263 ( -1.915 1.915 0.000) 2.709 3.413 ( -5.311 5.311 0.000) 7.511 5.037 ( 1.666 -1.666 -0.000) 2.356 5.045 ( 0.954 -0.954 -0.000) 1.349 5.316 ( 0.311 -0.311 -0.000) 0.440 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 8.132 16.884) 18.740 1.128 ( -0.000 9.666 17.388) 19.894 1.990 ( -0.000 14.179 27.374) 30.828 3.911 ( 0.000 -4.259 -5.411) 6.886 4.034 ( -0.000 5.356 -4.647) 7.091 4.326 ( 0.000 0.902 -7.664) 7.717 4.336 ( -0.000 -1.655 6.941) 7.136 4.667 ( -0.000 -4.479 4.538) 6.376 4.768 ( -0.000 3.266 4.753) 5.767 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -2.856 8.015 14.420) 16.743 1.452 ( -1.639 9.833 15.262) 18.229 2.471 ( -5.307 12.677 19.786) 24.091 3.792 ( -2.501 -5.605 -7.045) 9.344 4.036 ( 2.703 7.615 -5.483) 9.765 4.230 ( -1.475 1.566 -10.251) 10.474 4.415 ( 0.881 -3.012 10.142) 10.617 4.659 ( -0.820 -6.398 4.116) 7.651 4.856 ( 1.758 3.701 4.620) 6.175 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -3.409 6.732 11.813) 14.018 1.748 ( -1.249 8.405 12.893) 15.441 2.854 ( -5.947 8.396 11.272) 15.262 3.678 ( -5.493 -5.672 -8.397) 11.526 4.005 ( 3.870 6.664 -8.004) 11.111 4.177 ( -2.245 4.040 -7.061) 8.439 4.483 ( 1.829 -3.006 10.036) 10.635 4.634 ( -1.174 -7.682 3.902) 8.696 4.920 ( 3.432 3.334 4.172) 6.348 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -2.076 4.579 8.805) 10.139 1.977 ( 0.407 5.841 10.095) 11.670 3.066 ( -3.442 3.368 3.652) 6.044 3.601 ( -8.998 -4.264 -8.884) 13.345 3.925 ( 1.171 2.918 -8.942) 9.479 4.207 ( -0.411 8.377 -4.055) 9.316 4.518 ( 0.667 -5.667 5.682) 8.053 4.620 ( 0.724 -4.833 7.306) 8.790 4.952 ( 4.765 2.390 3.767) 6.527 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 0.996 1.645 5.051) 5.405 2.105 ( 3.238 2.141 6.742) 7.780 3.129 ( -1.578 0.580 -0.437) 1.737 3.576 ( -10.370 -1.623 -9.399) 14.089 3.858 ( -2.556 0.807 -6.708) 7.224 4.263 ( 0.113 5.474 -1.924) 5.804 4.487 ( -0.996 -4.641 1.045) 4.860 4.656 ( 4.792 -1.106 8.326) 9.670 4.958 ( 5.000 0.914 4.072) 6.513 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.000 4.577 16.163) 16.799 1.531 ( -0.000 6.839 16.396) 17.765 2.563 ( -0.000 7.351 20.128) 21.428 3.754 ( 0.000 -5.435 -8.127) 9.777 3.908 ( 0.000 5.682 -5.926) 8.210 4.038 ( 0.000 3.436 -13.001) 13.447 4.599 ( -0.000 -3.242 11.849) 12.284 4.777 ( 0.000 -5.158 4.508) 6.851 4.882 ( -0.000 3.042 4.758) 5.648 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -1.776 4.583 14.002) 14.840 1.806 ( -0.911 7.040 14.346) 16.007 2.857 ( -2.759 5.908 12.235) 13.864 3.589 ( -2.230 -5.634 -10.179) 11.846 3.876 ( 3.792 6.003 -8.609) 11.159 3.972 ( -3.957 5.475 -9.516) 11.670 4.683 ( 1.824 -4.093 10.765) 11.660 4.762 ( -0.914 -6.853 4.856) 8.449 4.964 ( 1.798 3.151 4.559) 5.827 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -1.435 3.435 11.298) 11.896 2.046 ( -0.117 5.361 11.987) 13.132 3.039 ( -2.460 2.842 4.254) 5.676 3.448 ( -5.162 -4.070 -10.676) 12.537 3.787 ( 0.736 3.116 -9.790) 10.301 4.013 ( -2.138 9.915 -6.012) 11.791 4.678 ( 0.012 -9.046 4.325) 10.027 4.787 ( 2.080 -2.928 9.267) 9.939 5.021 ( 3.170 2.260 4.621) 6.042 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 0.920 1.276 7.699) 7.858 2.208 ( 2.037 2.234 9.152) 9.639 3.094 ( -1.430 0.706 -1.153) 1.968 3.368 ( -7.133 -1.310 -10.039) 12.384 3.720 ( -3.284 1.484 -7.846) 8.634 4.106 ( -1.420 11.470 -3.740) 12.148 4.603 ( -0.968 -10.808 2.343) 11.101 4.824 ( 5.442 -0.638 7.151) 9.009 5.056 ( 3.488 0.553 5.347) 6.408 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 4.533 -1.538 3.556) 5.963 2.257 ( 5.269 -1.826 5.795) 8.043 3.097 ( -1.726 0.432 -1.853) 2.569 3.334 ( -6.866 1.479 -9.956) 12.184 3.727 ( -7.666 0.909 -4.237) 8.806 4.216 ( -1.796 8.391 -1.631) 8.735 4.511 ( -0.957 -9.092 0.796) 9.177 4.803 ( 9.200 0.997 3.696) 9.964 5.079 ( 3.107 -1.266 5.633) 6.556 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 7.996 -4.268 0.355) 9.071 2.178 ( 8.646 -5.620 2.634) 10.643 3.087 ( 0.732 -1.055 -1.703) 2.133 3.347 ( -8.090 4.301 -7.652) 11.937 3.814 ( -10.342 0.712 -1.199) 10.436 4.268 ( -3.901 -5.935 0.284) 7.108 4.465 ( 1.060 3.494 -0.779) 3.734 4.726 ( 11.747 2.255 1.498) 12.055 5.080 ( 3.228 -2.523 4.326) 5.958 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 10.668 -6.378 -0.861) 12.458 1.993 ( 11.422 -8.315 0.591) 14.140 2.989 ( 6.350 -4.747 -2.227) 8.235 3.450 ( -9.098 6.110 -3.260) 11.434 3.946 ( -11.328 0.040 0.498) 11.339 4.198 ( -4.866 -12.340 -0.220) 13.266 4.526 ( 2.675 8.761 0.077) 9.160 4.626 ( 12.028 3.815 0.041) 12.618 5.043 ( 3.749 -3.323 2.213) 5.476 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 12.753 -7.692 -0.000) 14.893 1.736 ( 13.619 -9.836 -0.000) 16.800 2.773 ( 13.360 -9.305 -0.000) 16.281 3.612 ( -8.456 6.395 0.000) 10.602 4.077 ( -9.316 -3.389 0.000) 9.913 4.123 ( -7.499 -8.116 -0.000) 11.050 4.513 ( 11.639 3.627 -0.000) 12.191 4.610 ( 3.465 8.300 0.000) 8.994 4.965 ( 4.295 -3.756 -0.000) 5.706 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.000 2.402 14.861) 15.053 1.902 ( -0.000 4.840 14.725) 15.500 2.927 ( -0.000 2.940 10.320) 10.730 3.515 ( 0.000 -5.508 -11.609) 12.850 3.744 ( 0.000 4.108 -10.675) 11.438 3.756 ( 0.000 5.930 -7.499) 9.560 4.857 ( -0.000 -4.741 6.968) 8.428 4.886 ( -0.000 -3.649 6.430) 7.393 4.997 ( -0.000 2.690 5.476) 6.101 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -0.586 2.117 12.753) 12.941 2.127 ( -0.630 4.580 12.545) 13.370 3.039 ( -0.818 1.476 2.760) 3.235 3.331 ( -1.831 -4.544 -10.250) 11.361 3.641 ( 0.344 2.469 -10.223) 10.522 3.796 ( -1.999 10.034 -6.058) 11.890 4.825 ( -0.166 -8.251 3.155) 8.835 4.938 ( 1.977 -1.439 6.856) 7.279 5.086 ( 1.059 1.462 6.237) 6.493 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 1.014 0.760 9.321) 9.407 2.308 ( 0.288 2.468 9.844) 10.152 3.046 ( -1.110 0.209 -4.018) 4.174 3.222 ( -3.322 -2.268 -6.675) 7.794 3.566 ( -3.174 1.488 -8.435) 9.135 3.895 ( -1.803 12.629 -3.874) 13.332 4.749 ( -0.587 -10.496 2.146) 10.729 4.957 ( 4.754 0.099 4.351) 6.445 5.152 ( 1.651 -0.057 6.111) 6.331 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 4.013 -1.401 4.880) 6.472 2.397 ( 2.913 -0.947 6.359) 7.058 3.024 ( -3.582 1.032 -4.059) 5.511 3.172 ( -2.410 -0.178 -5.718) 6.207 3.567 ( -7.570 1.375 -4.784) 9.059 4.037 ( -1.999 12.930 -1.962) 13.230 4.644 ( -0.846 -11.856 1.161) 11.943 4.929 ( 7.824 1.009 2.249) 8.203 5.188 ( 2.059 -1.257 4.745) 5.323 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 6.945 -3.581 1.314) 7.924 2.362 ( 6.303 -4.507 2.547) 8.156 3.063 ( -3.561 1.355 -0.613) 3.859 3.149 ( -3.975 2.184 -4.766) 6.580 3.658 ( -10.359 1.668 -1.503) 10.599 4.190 ( -2.521 9.901 -0.565) 10.233 4.523 ( -0.707 -10.801 0.270) 10.828 4.852 ( 10.659 1.655 0.843) 10.820 5.183 ( 2.564 -2.172 2.486) 4.180 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 9.104 -5.280 -0.000) 10.525 2.213 ( 9.188 -6.985 -0.000) 11.542 3.063 ( 2.001 -1.627 -0.000) 2.579 3.252 ( -8.724 5.464 0.000) 10.294 3.800 ( -11.389 1.429 0.000) 11.478 4.272 ( -4.436 -5.612 -0.000) 7.153 4.455 ( 1.224 2.813 0.000) 3.067 4.742 ( 12.465 2.469 -0.000) 12.708 5.134 ( 3.160 -2.859 -0.000) 4.261 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -0.000 0.927 12.739) 12.773 2.225 ( -0.000 2.874 12.297) 12.628 3.032 ( 0.000 0.158 -2.139) 2.145 3.277 ( 0.000 -4.690 -6.225) 7.794 3.495 ( 0.000 1.958 -9.954) 10.145 3.595 ( -0.000 9.190 -5.994) 10.972 4.942 ( 0.000 -5.910 2.402) 6.380 5.016 ( -0.000 0.105 3.096) 3.098 5.167 ( -0.000 0.054 7.496) 7.496 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 1.065 0.241 9.261) 9.325 2.390 ( -0.787 2.041 9.108) 9.367 2.972 ( -0.668 -0.842 -6.214) 6.306 3.184 ( -0.152 -2.938 -2.637) 3.951 3.414 ( -2.363 1.466 -8.321) 8.774 3.681 ( -1.479 12.443 -3.373) 12.977 4.881 ( -0.263 -8.569 1.588) 8.719 5.035 ( 2.759 0.672 2.129) 3.549 5.238 ( 0.517 -0.499 5.257) 5.306 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 3.372 -1.205 4.068) 5.420 2.491 ( 0.445 -0.031 4.722) 4.743 2.922 ( -2.994 -0.008 -3.852) 4.879 3.131 ( 0.698 -1.094 -1.960) 2.351 3.411 ( -6.698 1.464 -3.887) 7.881 3.832 ( -1.963 13.859 -1.361) 14.063 4.784 ( -0.484 -10.794 0.736) 10.830 5.015 ( 5.530 1.037 1.027) 5.719 5.266 ( 1.164 -1.066 2.703) 3.130 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 5.488 -2.584 -0.000) 6.066 2.480 ( 3.349 -2.577 -0.000) 4.225 2.963 ( -5.658 1.856 0.000) 5.955 3.104 ( 0.295 -0.012 -0.000) 0.295 3.507 ( -9.402 1.789 0.000) 9.570 4.014 ( -2.246 13.422 0.000) 13.609 4.658 ( -0.720 -12.139 -0.000) 12.160 4.953 ( 8.303 1.288 -0.000) 8.403 5.248 ( 1.866 -1.658 -0.000) 2.496 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 0.000 -0.158 6.385) 6.386 2.457 ( -0.000 1.015 6.088) 6.172 2.920 ( -0.000 -1.337 -3.920) 4.142 3.199 ( -0.000 -2.977 -1.657) 3.407 3.292 ( 0.000 1.253 -5.959) 6.090 3.499 ( -0.000 10.777 -1.882) 10.941 4.980 ( 0.000 -5.940 0.824) 5.997 5.061 ( -0.000 0.705 0.887) 1.133 5.296 ( 0.000 -0.514 2.902) 2.948 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 2.287 -0.756 -0.000) 2.408 2.513 ( -1.070 0.550 0.000) 1.204 2.882 ( -1.014 -1.278 -0.000) 1.631 3.152 ( 1.821 -1.540 -0.000) 2.384 3.298 ( -4.625 1.253 0.000) 4.791 3.641 ( -1.463 13.080 0.000) 13.161 4.900 ( -0.238 -8.623 -0.000) 8.626 5.059 ( 2.840 0.961 -0.000) 2.998 5.303 ( 0.475 -0.787 -0.000) 0.919 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -0.000 4.284 12.412) 13.130 2.046 ( -0.000 6.872 12.269) 14.063 3.005 ( -0.000 3.171 5.977) 6.766 3.382 ( 0.000 -5.555 -10.606) 11.972 3.800 ( 0.000 1.218 -12.018) 12.079 3.986 ( -0.000 12.367 -5.185) 13.410 4.677 ( 0.000 -9.829 3.260) 10.355 4.808 ( -0.000 -3.031 11.051) 11.460 5.064 ( -0.000 2.938 4.171) 5.102 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 0.264 3.041 10.118) 10.568 2.245 ( 0.915 5.130 9.655) 10.971 3.067 ( -0.639 0.716 -0.306) 1.008 3.226 ( -3.643 -4.028 -8.468) 10.060 3.673 ( -0.873 0.311 -11.144) 11.182 4.090 ( -0.198 13.381 -4.028) 13.976 4.585 ( -0.414 -11.114 2.316) 11.360 4.896 ( 1.218 -1.951 9.503) 9.777 5.131 ( 1.992 2.164 3.883) 4.872 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 2.830 1.101 6.733) 7.386 2.362 ( 3.316 1.973 6.568) 7.618 3.043 ( -2.508 -0.489 -4.712) 5.360 3.181 ( -5.188 -1.067 -4.693) 7.076 3.582 ( -4.131 -0.019 -8.544) 9.490 4.191 ( -0.528 7.975 -2.529) 8.383 4.495 ( -0.393 -7.070 1.228) 7.187 4.950 ( 3.354 -0.694 6.539) 7.381 5.162 ( 3.391 0.833 3.801) 5.162 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -0.000 1.603 10.900) 11.018 2.310 ( -0.000 3.961 9.700) 10.478 3.031 ( -0.000 -0.409 -5.086) 5.102 3.175 ( 0.000 -3.610 -4.125) 5.482 3.531 ( 0.000 0.822 -10.554) 10.586 3.877 ( 0.000 13.956 -3.840) 14.475 4.742 ( 0.000 -10.625 2.181) 10.846 5.011 ( 0.000 -0.638 5.360) 5.398 5.176 ( 0.000 0.856 5.328) 5.396 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 1.960 0.475 7.444) 7.712 2.439 ( 0.668 1.930 6.273) 6.597 2.947 ( -2.095 -1.121 -6.808) 7.211 3.133 ( -0.876 -1.360 -0.989) 1.896 3.436 ( -2.905 0.380 -8.299) 8.801 4.014 ( -0.341 14.271 -2.269) 14.454 4.630 ( -0.285 -11.723 1.376) 11.807 5.047 ( 2.283 0.148 3.373) 4.075 5.230 ( 1.191 0.022 3.982) 4.157 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 5.442 -0.844 2.916) 6.231 2.476 ( 3.114 -1.152 2.710) 4.286 2.927 ( -5.575 0.508 -3.276) 6.486 3.117 ( -0.123 0.002 -1.274) 1.280 3.434 ( -7.699 0.547 -3.466) 8.461 4.150 ( -0.994 9.187 -0.872) 9.282 4.517 ( -0.009 -8.425 0.491) 8.439 5.039 ( 4.914 0.790 1.498) 5.198 5.241 ( 2.228 -0.870 2.135) 3.206 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 8.290 -2.109 -0.000) 8.554 2.403 ( 6.561 -3.745 -0.000) 7.555 3.006 ( -7.553 1.646 0.000) 7.731 3.117 ( -0.839 1.290 0.000) 1.539 3.533 ( -10.456 0.519 0.000) 10.468 4.185 ( -2.864 -7.357 -0.000) 7.895 4.491 ( 1.500 6.175 0.000) 6.355 4.986 ( 7.534 1.360 -0.000) 7.656 5.207 ( 3.101 -1.640 -0.000) 3.508 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -0.000 -0.172 5.467) 5.470 2.484 ( -0.000 1.177 4.279) 4.438 2.882 ( 0.000 -1.595 -4.364) 4.647 3.145 ( -0.000 -1.633 0.107) 1.636 3.320 ( 0.000 0.914 -6.125) 6.193 3.813 ( -0.000 14.982 -1.417) 15.049 4.778 ( 0.000 -10.821 0.785) 10.849 5.081 ( -0.000 0.855 1.189) 1.464 5.281 ( 0.000 -0.629 2.606) 2.681 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 3.497 -0.513 -0.000) 3.534 2.519 ( -0.008 -0.092 -0.000) 0.093 2.856 ( -2.692 -0.714 0.000) 2.785 3.125 ( 1.262 -0.715 -0.000) 1.450 3.323 ( -5.084 0.763 0.000) 5.141 3.986 ( -0.428 14.647 0.000) 14.654 4.647 ( -0.200 -11.864 -0.000) 11.866 5.083 ( 2.635 0.874 -0.000) 2.776 5.283 ( 0.923 -0.771 -0.000) 1.203 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 7.23e-05 3.39e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -0.000 0.100 4.495) 4.496 2.508 ( -0.000 0.776 2.003) 2.148 2.854 ( 0.000 -0.620 -3.867) 3.916 3.121 ( -0.000 -0.415 0.770) 0.875 3.332 ( 0.000 0.053 -5.601) 5.601 4.139 ( 0.000 8.432 -1.008) 8.492 4.517 ( 0.000 -7.407 0.622) 7.433 5.094 ( 0.000 0.068 1.916) 1.918 5.272 ( 0.000 0.019 1.812) 1.812 =================== 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 4391.400 4391.400 4391.400 0.000 -0.000 -0.000 3/19773 20.0 552.889 552.889 552.889 0.000 -0.000 -0.000 3/19773 30.0 161.755 161.755 161.755 0.000 -0.000 -0.000 3/19773 40.0 82.685 82.685 82.685 0.000 -0.000 -0.000 3/19773 50.0 54.970 54.970 54.970 0.000 -0.000 -0.000 3/19773 60.0 41.802 41.802 41.802 0.000 -0.000 -0.000 3/19773 70.0 34.204 34.204 34.204 0.000 -0.000 -0.000 3/19773 80.0 29.214 29.214 29.214 0.000 -0.000 -0.000 3/19773 90.0 25.640 25.640 25.640 0.000 -0.000 -0.000 3/19773 100.0 22.924 22.924 22.924 0.000 -0.000 -0.000 3/19773 110.0 20.771 20.771 20.771 0.000 -0.000 -0.000 3/19773 120.0 19.013 19.013 19.013 0.000 -0.000 -0.000 3/19773 130.0 17.544 17.544 17.544 0.000 -0.000 -0.000 3/19773 140.0 16.294 16.294 16.294 0.000 -0.000 -0.000 3/19773 150.0 15.216 15.216 15.216 0.000 -0.000 -0.000 3/19773 160.0 14.276 14.276 14.276 0.000 -0.000 -0.000 3/19773 170.0 13.447 13.447 13.447 0.000 -0.000 -0.000 3/19773 180.0 12.711 12.711 12.711 0.000 -0.000 -0.000 3/19773 190.0 12.053 12.053 12.053 0.000 -0.000 -0.000 3/19773 200.0 11.460 11.460 11.460 0.000 -0.000 -0.000 3/19773 210.0 10.923 10.923 10.923 0.000 -0.000 -0.000 3/19773 220.0 10.435 10.435 10.435 0.000 -0.000 -0.000 3/19773 230.0 9.989 9.989 9.989 0.000 -0.000 -0.000 3/19773 240.0 9.579 9.579 9.579 0.000 -0.000 -0.000 3/19773 250.0 9.202 9.202 9.202 0.000 -0.000 -0.000 3/19773 260.0 8.854 8.854 8.854 0.000 -0.000 -0.000 3/19773 270.0 8.531 8.531 8.531 0.000 -0.000 -0.000 3/19773 280.0 8.231 8.231 8.231 0.000 -0.000 -0.000 3/19773 290.0 7.951 7.951 7.951 0.000 -0.000 -0.000 3/19773 300.0 7.690 7.690 7.690 0.000 -0.000 -0.000 3/19773 310.0 7.446 7.446 7.446 0.000 -0.000 -0.000 3/19773 320.0 7.216 7.216 7.216 0.000 -0.000 -0.000 3/19773 330.0 7.000 7.000 7.000 0.000 -0.000 -0.000 3/19773 340.0 6.797 6.797 6.797 0.000 -0.000 -0.000 3/19773 350.0 6.605 6.605 6.605 0.000 -0.000 -0.000 3/19773 360.0 6.424 6.424 6.424 0.000 -0.000 -0.000 3/19773 370.0 6.253 6.253 6.253 0.000 -0.000 -0.000 3/19773 380.0 6.090 6.090 6.090 0.000 -0.000 -0.000 3/19773 390.0 5.936 5.936 5.936 0.000 -0.000 -0.000 3/19773 400.0 5.789 5.789 5.789 0.000 -0.000 -0.000 3/19773 410.0 5.650 5.650 5.650 0.000 -0.000 -0.000 3/19773 420.0 5.517 5.517 5.517 0.000 -0.000 -0.000 3/19773 430.0 5.390 5.390 5.390 0.000 -0.000 -0.000 3/19773 440.0 5.269 5.269 5.269 0.000 -0.000 -0.000 3/19773 450.0 5.153 5.153 5.153 0.000 -0.000 -0.000 3/19773 460.0 5.042 5.042 5.042 0.000 -0.000 -0.000 3/19773 470.0 4.936 4.936 4.936 0.000 -0.000 -0.000 3/19773 480.0 4.834 4.834 4.834 0.000 -0.000 -0.000 3/19773 490.0 4.736 4.736 4.736 0.000 -0.000 -0.000 3/19773 500.0 4.642 4.642 4.642 0.000 -0.000 -0.000 3/19773 510.0 4.552 4.552 4.552 0.000 -0.000 -0.000 3/19773 520.0 4.465 4.465 4.465 0.000 -0.000 -0.000 3/19773 530.0 4.382 4.382 4.382 0.000 -0.000 -0.000 3/19773 540.0 4.301 4.301 4.301 0.000 -0.000 -0.000 3/19773 550.0 4.224 4.224 4.224 0.000 -0.000 -0.000 3/19773 560.0 4.149 4.149 4.149 0.000 -0.000 -0.000 3/19773 570.0 4.077 4.077 4.077 0.000 -0.000 -0.000 3/19773 580.0 4.007 4.007 4.007 0.000 -0.000 -0.000 3/19773 590.0 3.940 3.940 3.940 0.000 -0.000 -0.000 3/19773 600.0 3.875 3.875 3.875 0.000 -0.000 -0.000 3/19773 610.0 3.812 3.812 3.812 0.000 -0.000 -0.000 3/19773 620.0 3.751 3.751 3.751 0.000 -0.000 -0.000 3/19773 630.0 3.691 3.691 3.691 0.000 -0.000 -0.000 3/19773 640.0 3.634 3.634 3.634 0.000 -0.000 -0.000 3/19773 650.0 3.579 3.579 3.579 0.000 -0.000 -0.000 3/19773 660.0 3.525 3.525 3.525 0.000 -0.000 -0.000 3/19773 670.0 3.473 3.473 3.473 0.000 -0.000 -0.000 3/19773 680.0 3.422 3.422 3.422 0.000 -0.000 -0.000 3/19773 690.0 3.373 3.373 3.373 0.000 -0.000 -0.000 3/19773 700.0 3.325 3.325 3.325 0.000 -0.000 -0.000 3/19773 710.0 3.278 3.278 3.278 0.000 -0.000 -0.000 3/19773 720.0 3.233 3.233 3.233 0.000 -0.000 -0.000 3/19773 730.0 3.189 3.189 3.189 0.000 -0.000 -0.000 3/19773 740.0 3.146 3.146 3.146 0.000 -0.000 -0.000 3/19773 750.0 3.105 3.105 3.105 0.000 -0.000 -0.000 3/19773 760.0 3.064 3.064 3.064 0.000 -0.000 -0.000 3/19773 770.0 3.024 3.024 3.024 0.000 -0.000 -0.000 3/19773 780.0 2.986 2.986 2.986 0.000 -0.000 -0.000 3/19773 790.0 2.948 2.948 2.948 0.000 -0.000 -0.000 3/19773 800.0 2.912 2.912 2.912 0.000 -0.000 -0.000 3/19773 810.0 2.876 2.876 2.876 0.000 -0.000 -0.000 3/19773 820.0 2.841 2.841 2.841 0.000 -0.000 -0.000 3/19773 830.0 2.807 2.807 2.807 0.000 -0.000 -0.000 3/19773 840.0 2.774 2.774 2.774 0.000 -0.000 -0.000 3/19773 850.0 2.741 2.741 2.741 0.000 -0.000 -0.000 3/19773 860.0 2.710 2.710 2.710 0.000 -0.000 -0.000 3/19773 870.0 2.679 2.679 2.679 0.000 -0.000 -0.000 3/19773 880.0 2.648 2.648 2.648 0.000 -0.000 -0.000 3/19773 890.0 2.619 2.619 2.619 0.000 -0.000 -0.000 3/19773 900.0 2.590 2.590 2.590 0.000 -0.000 -0.000 3/19773 910.0 2.562 2.562 2.562 0.000 -0.000 -0.000 3/19773 920.0 2.534 2.534 2.534 0.000 -0.000 -0.000 3/19773 930.0 2.507 2.507 2.507 0.000 -0.000 -0.000 3/19773 940.0 2.480 2.480 2.480 0.000 -0.000 -0.000 3/19773 950.0 2.454 2.454 2.454 0.000 -0.000 -0.000 3/19773 960.0 2.429 2.429 2.429 0.000 -0.000 -0.000 3/19773 970.0 2.404 2.404 2.404 0.000 -0.000 -0.000 3/19773 980.0 2.379 2.379 2.379 0.000 -0.000 -0.000 3/19773 990.0 2.356 2.356 2.356 0.000 -0.000 -0.000 3/19773 1000.0 2.332 2.332 2.332 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 02:00:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|