----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:57:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.063356485000000 4.063356485000000 b 4.063356485000000 0.000000000000000 4.063356485000000 c 4.063356485000000 4.063356485000000 0.000000000000000 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.126712970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126712970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126712970000000 Atomic positions (fractional): *1 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 *9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.253425940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.253425940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.253425940000000 Atomic positions (fractional): *1 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 2 10 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 2 11 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 2 12 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 2 13 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 2 14 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 2 15 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 2 16 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 2 17 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 2 26 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 2 27 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 2 28 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 2 29 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 2 30 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 2 31 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 2 32 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 2 33 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 2 42 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 2 43 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 2 44 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 2 45 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 2 46 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 2 47 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 2 48 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 2 49 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 2 58 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 2 59 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 2 60 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 2 61 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 2 62 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 2 63 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 2 64 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 2 *65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 3 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 3 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 3 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 3 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 3 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 3 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 3 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 3 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 3 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 3 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 3 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 3 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 3 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 3 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 3 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 3 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 3 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 3 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 3 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 3 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 3 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 3 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 3 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 3 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 3 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 3 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5358007 0.0000000 0.0000000 0.0000000 3.5358007 0.0000000 0.0000000 0.0000000 3.5358007 -------------------------- Born effective charges -------------------------- 1 K 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 2 K 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 3 Te -1.9165992 0.0000000 0.0000000 0.0000000 -1.9165992 0.0000000 0.0000000 0.0000000 -1.9165992 ---------------------------------------------------------------------------- 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: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.019 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.023 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), 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 2026-01-07 18:57:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:57:38]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.063356485000000 4.063356485000000 b 4.063356485000000 0.000000000000000 4.063356485000000 c 4.063356485000000 4.063356485000000 0.000000000000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.253425940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.253425940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.253425940000000 Atomic positions (fractional): 1 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 9 10 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 9 11 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 9 12 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 9 13 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 9 14 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 9 15 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 9 16 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 9 17 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 9 26 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 9 27 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 9 28 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 9 29 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 9 30 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 9 31 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 9 32 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 9 33 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 9 42 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 9 43 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 9 44 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 9 45 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 9 46 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 9 47 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 9 48 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 9 49 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 9 58 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 9 59 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 9 60 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 9 61 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 9 62 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 9 63 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 9 64 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 9 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 65 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 65 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 65 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 65 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 65 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 65 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 65 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 65 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 65 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 65 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 65 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 65 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 65 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 65 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 65 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 65 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 65 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 65 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 65 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 65 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 65 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 65 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 65 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5358007 0.0000000 0.0000000 0.0000000 3.5358007 0.0000000 0.0000000 0.0000000 3.5358007 -------------------------- Born effective charges -------------------------- 1 K 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 2 K 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 3 Te -1.9165992 0.0000000 0.0000000 0.0000000 -1.9165992 0.0000000 0.0000000 0.0000000 -1.9165992 ---------------------------------------------------------------------------- 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[ 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: 0.00000000 (yxz) 0.00000000 (yxz) 0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:57:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:57:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.063356485000000 4.063356485000000 b 4.063356485000000 0.000000000000000 4.063356485000000 c 4.063356485000000 4.063356485000000 0.000000000000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.253425940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.253425940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.253425940000000 Atomic positions (fractional): 1 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 9 10 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 9 11 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 9 12 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 9 13 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 9 14 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 9 15 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 9 16 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 9 17 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 9 26 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 9 27 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 9 28 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 9 29 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 9 30 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 9 31 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 9 32 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 9 33 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 9 42 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 9 43 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 9 44 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 9 45 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 9 46 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 9 47 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 9 48 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 9 49 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 9 58 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 9 59 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 9 60 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 9 61 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 9 62 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 9 63 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 9 64 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 9 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 65 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 65 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 65 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 65 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 65 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 65 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 65 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 65 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 65 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 65 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 65 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 65 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 65 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 65 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 65 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 65 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 65 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 65 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 65 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 65 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 65 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 65 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 65 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5358007 0.0000000 0.0000000 0.0000000 3.5358007 0.0000000 0.0000000 0.0000000 3.5358007 -------------------------- Born effective charges -------------------------- 1 K 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 2 K 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 0.0000000 0.0000000 0.0000000 0.9582996 3 Te -1.9165992 0.0000000 0.0000000 0.0000000 -1.9165992 0.0000000 0.0000000 0.0000000 -1.9165992 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxz) 0.00000000 (yxz) 0.00000000 (yzx) 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 ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -9.206 9.206 9.206) 15.945 0.314 ( -9.206 9.206 9.206) 15.945 0.575 ( -17.035 17.035 17.035) 29.505 3.141 ( 0.574 -0.574 -0.574) 0.994 3.141 ( 0.574 -0.574 -0.574) 0.994 3.311 ( 0.446 -0.446 -0.446) 0.773 3.317 ( 0.011 -0.011 -0.011) 0.019 3.317 ( 0.011 -0.011 -0.011) 0.019 4.086 ( 2.086 -2.086 -2.086) 3.612 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -8.370 8.370 8.370) 14.497 0.611 ( -8.370 8.370 8.370) 14.497 1.139 ( -16.442 16.442 16.442) 28.478 3.111 ( 1.189 -1.189 -1.189) 2.059 3.111 ( 1.189 -1.189 -1.189) 2.059 3.284 ( 1.242 -1.242 -1.242) 2.151 3.318 ( -0.042 0.042 0.042) 0.073 3.318 ( -0.042 0.042 0.042) 0.073 3.987 ( 3.680 -3.680 -3.680) 6.374 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -6.734 6.734 6.734) 11.663 0.867 ( -6.734 6.734 6.734) 11.663 1.669 ( -14.975 14.975 14.975) 25.938 3.065 ( 1.498 -1.498 -1.498) 2.594 3.065 ( 1.498 -1.498 -1.498) 2.594 3.224 ( 2.253 -2.253 -2.253) 3.902 3.318 ( 0.030 -0.030 -0.030) 0.052 3.318 ( 0.030 -0.030 -0.030) 0.052 3.847 ( 4.566 -4.566 -4.566) 7.909 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -4.334 4.334 4.334) 7.507 1.055 ( -4.334 4.334 4.334) 7.507 2.124 ( -11.684 11.684 11.684) 20.237 3.017 ( 1.235 -1.235 -1.235) 2.139 3.017 ( 1.235 -1.235 -1.235) 2.139 3.145 ( 2.178 -2.178 -2.178) 3.773 3.315 ( 0.160 -0.160 -0.160) 0.277 3.315 ( 0.160 -0.160 -0.160) 0.277 3.687 ( 4.849 -4.849 -4.849) 8.399 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -1.484 1.484 1.484) 2.571 1.153 ( -1.484 1.484 1.484) 2.571 2.412 ( -4.780 4.780 4.780) 8.278 2.987 ( 0.472 -0.472 -0.472) 0.817 2.987 ( 0.472 -0.472 -0.472) 0.817 3.099 ( 0.461 -0.461 -0.461) 0.798 3.310 ( 0.102 -0.102 -0.102) 0.177 3.310 ( 0.102 -0.102 -0.102) 0.177 3.545 ( 2.851 -2.851 -2.851) 4.938 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 -0.000 15.843) 15.843 0.353 ( 0.000 -0.000 15.843) 15.843 0.674 ( 0.000 -0.000 29.404) 29.404 3.084 ( -0.000 0.000 -5.049) 5.049 3.084 ( -0.000 0.000 -5.049) 5.049 3.244 ( -0.000 0.000 -6.491) 6.491 3.368 ( 0.000 -0.000 3.570) 3.570 3.368 ( 0.000 -0.000 3.570) 3.570 4.125 ( 0.000 -0.000 0.293) 0.293 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -4.516 4.516 14.049) 15.433 0.604 ( -5.351 5.351 14.665) 16.502 1.085 ( -8.068 8.068 24.945) 27.431 3.028 ( -0.664 0.664 -6.287) 6.357 3.062 ( -2.500 2.500 -7.041) 7.879 3.180 ( -2.457 2.457 -9.118) 9.758 3.381 ( 2.518 -2.518 4.651) 5.858 3.398 ( 1.093 -1.093 4.040) 4.325 4.071 ( 4.518 -4.518 0.431) 6.404 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -4.782 4.782 11.851) 13.644 0.878 ( -4.291 4.291 14.057) 15.311 1.555 ( -11.295 11.295 19.236) 25.003 2.973 ( -1.165 1.165 -7.076) 7.265 3.005 ( -1.089 1.089 -9.610) 9.733 3.157 ( -4.530 4.530 -9.976) 11.856 3.365 ( 4.013 -4.013 5.760) 8.086 3.410 ( 1.936 -1.936 4.166) 4.985 3.952 ( 6.284 -6.284 0.405) 8.896 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -3.104 3.104 9.564) 10.524 1.096 ( -1.605 1.605 12.821) 13.021 1.998 ( -11.384 11.384 13.427) 20.964 2.916 ( -1.676 1.676 -11.208) 11.456 2.926 ( -1.809 1.809 -7.144) 7.588 3.139 ( -3.695 3.695 -9.904) 11.199 3.338 ( 4.342 -4.342 6.377) 8.853 3.404 ( 2.570 -2.570 3.905) 5.335 3.809 ( 6.965 -6.965 0.945) 9.896 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -0.358 0.358 6.905) 6.923 1.230 ( 1.527 -1.527 10.673) 10.890 2.330 ( -7.567 7.567 5.934) 12.237 2.841 ( -3.120 3.120 -11.483) 12.301 2.901 ( -2.823 2.823 -6.187) 7.363 3.116 ( -3.385 3.385 -7.007) 8.486 3.313 ( 3.736 -3.736 5.000) 7.274 3.383 ( 2.868 -2.868 3.341) 5.255 3.677 ( 6.318 -6.318 3.398) 9.559 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 2.687 -2.687 3.893) 5.440 1.264 ( 4.699 -4.699 7.837) 10.275 2.426 ( 0.579 -0.579 -3.686) 3.776 2.804 ( -4.752 4.752 -10.636) 12.581 2.917 ( -3.835 3.835 -4.286) 6.912 3.146 ( -3.362 3.362 -2.120) 5.206 3.284 ( 2.075 -2.075 2.777) 4.040 3.354 ( 2.669 -2.669 2.581) 4.572 3.635 ( 2.798 -2.798 7.818) 8.763 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 5.530 -5.530 0.908) 7.873 1.195 ( 7.651 -7.651 4.547) 11.736 2.235 ( 8.711 -8.711 -10.087) 15.922 2.818 ( -5.994 5.994 -8.595) 12.071 2.974 ( -4.273 4.273 -1.994) 6.363 3.193 ( -1.245 1.245 1.819) 2.531 3.305 ( -1.160 1.160 1.695) 2.359 3.323 ( 2.127 -2.127 1.559) 3.388 3.712 ( -0.796 0.796 8.609) 8.683 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 8.000 -8.000 -1.409) 11.402 1.028 ( 10.043 -10.043 1.375) 14.269 1.854 ( 13.983 -13.983 -10.984) 22.620 2.871 ( -6.232 6.232 -6.831) 11.151 3.058 ( -3.985 3.985 0.208) 5.640 3.251 ( -1.476 1.476 2.575) 3.314 3.292 ( 1.591 -1.591 0.117) 2.253 3.346 ( -0.456 0.456 1.769) 1.883 3.838 ( -2.563 2.563 6.560) 7.495 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 9.926 -9.926 -2.178) 14.205 0.786 ( 11.562 -11.562 -0.870) 16.374 1.392 ( 17.375 -17.375 -7.834) 25.791 2.939 ( -5.648 5.648 -4.643) 9.239 3.151 ( -2.839 2.839 2.395) 4.675 3.253 ( 0.884 -0.884 -1.982) 2.344 3.305 ( -1.027 1.027 1.860) 2.360 3.360 ( 0.617 -0.617 1.069) 1.380 3.963 ( -3.179 3.179 3.877) 5.936 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 11.905 -11.905 0.000) 16.836 0.517 ( 11.118 -11.118 0.000) 15.724 0.926 ( 19.708 -19.708 0.000) 27.871 3.025 ( -4.608 4.608 0.000) 6.516 3.194 ( 1.820 -1.820 0.000) 2.573 3.248 ( -3.040 3.040 0.000) 4.299 3.334 ( -0.201 0.201 0.000) 0.284 3.344 ( 1.048 -1.048 0.000) 1.482 4.055 ( -2.771 2.771 0.000) 3.919 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 -0.000 16.013) 16.013 0.709 ( 0.000 -0.000 16.013) 16.013 1.300 ( 0.000 -0.000 26.204) 26.204 2.944 ( -0.000 0.000 -7.312) 7.312 2.944 ( -0.000 0.000 -7.312) 7.312 3.036 ( -0.000 0.000 -11.823) 11.823 3.455 ( 0.000 -0.000 4.079) 4.079 3.455 ( 0.000 -0.000 4.079) 4.079 4.134 ( 0.000 -0.000 0.496) 0.496 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -2.151 2.151 15.064) 15.368 0.945 ( -4.358 4.358 15.571) 16.747 1.621 ( -3.909 3.909 22.188) 22.866 2.865 ( -0.739 0.739 -8.171) 8.238 2.866 ( -0.633 0.633 -10.762) 10.799 2.935 ( -3.652 3.652 -11.721) 12.808 3.484 ( 1.568 -1.568 4.358) 4.890 3.489 ( 1.022 -1.022 4.008) 4.260 4.089 ( 4.309 -4.309 0.979) 6.171 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -1.946 1.946 13.094) 13.380 1.212 ( -3.256 3.256 15.361) 16.037 1.952 ( -6.461 6.461 15.474) 17.970 2.745 ( -1.153 1.153 -13.125) 13.226 2.797 ( -1.621 1.621 -8.544) 8.846 2.910 ( -5.005 5.005 -11.112) 13.175 3.485 ( 2.795 -2.795 4.680) 6.126 3.499 ( 1.953 -1.953 3.691) 4.610 3.981 ( 6.367 -6.367 1.789) 9.181 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.016 -0.016 10.420) 10.420 1.412 ( 0.778 -0.778 14.780) 14.821 2.231 ( -6.700 6.700 6.435) 11.454 2.639 ( -2.529 2.529 -12.725) 13.218 2.754 ( -2.950 2.950 -7.902) 8.936 2.912 ( -5.529 5.529 -8.776) 11.754 3.462 ( 3.796 -3.796 4.081) 6.744 3.485 ( 2.703 -2.703 3.134) 4.943 3.861 ( 6.400 -6.400 3.262) 9.621 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 2.905 -2.905 7.031) 8.143 1.499 ( 5.171 -5.171 12.591) 14.561 2.356 ( -2.761 2.761 -4.000) 5.590 2.586 ( -4.193 4.193 -9.881) 11.524 2.760 ( -4.593 4.593 -5.989) 8.835 2.977 ( -6.522 6.522 -3.999) 10.052 3.407 ( 4.195 -4.195 2.732) 6.532 3.451 ( 3.077 -3.077 2.481) 5.009 3.790 ( 4.086 -4.086 5.584) 8.036 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 5.711 -5.711 3.493) 8.800 1.461 ( 8.759 -8.759 8.548) 15.051 2.272 ( 3.620 -3.620 -8.407) 9.844 2.603 ( -5.401 5.401 -6.514) 10.038 2.824 ( -5.744 5.744 -3.458) 8.829 3.088 ( -5.770 5.770 -1.925) 8.384 3.361 ( 2.168 -2.168 2.846) 4.184 3.406 ( 3.038 -3.038 1.770) 4.646 3.800 ( 1.084 -1.084 5.841) 6.039 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 7.942 -7.942 0.803) 11.261 1.305 ( 11.165 -11.165 3.758) 16.230 2.030 ( 10.046 -10.046 -6.184) 15.494 2.675 ( -5.907 5.907 -3.551) 9.077 2.931 ( -5.981 5.981 -1.246) 8.550 3.185 ( -4.314 4.314 -0.769) 6.149 3.355 ( 2.840 -2.840 0.873) 4.111 3.369 ( 0.116 -0.116 2.094) 2.101 3.856 ( -1.087 1.087 3.552) 3.870 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 9.441 -9.441 0.000) 13.352 1.058 ( 12.275 -12.275 0.000) 17.359 1.713 ( 14.728 -14.728 0.000) 20.828 2.786 ( -5.804 5.804 0.000) 8.209 3.055 ( -5.449 5.449 0.000) 7.705 3.264 ( -3.009 3.009 0.000) 4.255 3.298 ( 2.671 -2.671 0.000) 3.778 3.381 ( 0.230 -0.230 0.000) 0.325 3.919 ( -2.584 2.584 0.000) 3.655 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 0.000 -0.000 15.662) 15.662 1.065 ( 0.000 -0.000 15.662) 15.662 1.830 ( 0.000 -0.000 20.826) 20.826 2.734 ( -0.000 0.000 -14.529) 14.529 2.761 ( -0.000 0.000 -9.004) 9.004 2.761 ( -0.000 0.000 -9.004) 9.004 3.544 ( 0.000 -0.000 3.715) 3.715 3.544 ( 0.000 -0.000 3.715) 3.715 4.146 ( 0.000 -0.000 0.542) 0.542 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.783 0.783 14.456) 14.498 1.289 ( -4.115 4.115 14.927) 16.022 2.053 ( -1.051 1.051 15.940) 16.009 2.576 ( -0.447 0.447 -13.929) 13.944 2.667 ( -0.953 0.953 -9.382) 9.478 2.696 ( -3.303 3.303 -9.857) 10.908 3.571 ( 1.095 -1.095 3.336) 3.678 3.571 ( 1.032 -1.032 3.225) 3.540 4.111 ( 3.563 -3.563 0.896) 5.118 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 0.138 -0.138 11.812) 11.813 1.548 ( -3.577 3.577 14.410) 15.272 2.208 ( -1.196 1.196 6.039) 6.271 2.452 ( -1.728 1.728 -11.897) 12.145 2.601 ( -2.361 2.361 -8.648) 9.270 2.697 ( -5.582 5.582 -6.991) 10.544 3.566 ( 2.387 -2.387 2.381) 4.130 3.570 ( 2.001 -2.001 2.507) 3.781 4.023 ( 5.228 -5.228 1.834) 7.618 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 2.435 -2.435 7.697) 8.432 1.736 ( 1.789 -1.789 13.765) 13.996 2.234 ( -2.159 2.159 -6.398) 7.089 2.404 ( -3.435 3.435 -7.117) 8.617 2.590 ( -4.294 4.294 -6.128) 8.627 2.791 ( -6.873 6.873 -1.950) 9.913 3.516 ( 3.641 -3.641 1.014) 5.248 3.540 ( 2.714 -2.714 1.694) 4.195 3.936 ( 4.601 -4.601 2.918) 7.131 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 4.949 -4.949 3.157) 7.678 1.747 ( 8.081 -8.081 7.933) 13.912 2.208 ( -1.868 1.868 -6.223) 6.760 2.434 ( -4.631 4.631 -3.722) 7.532 2.657 ( -5.878 5.878 -2.670) 8.731 2.933 ( -6.614 6.614 -0.608) 9.373 3.442 ( 3.286 -3.286 0.686) 4.697 3.489 ( 3.024 -3.024 0.886) 4.367 3.887 ( 2.567 -2.567 2.460) 4.385 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 6.841 -6.841 0.000) 9.674 1.576 ( 10.523 -10.523 0.000) 14.882 2.154 ( 3.941 -3.941 0.000) 5.573 2.527 ( -5.487 5.487 0.000) 7.760 2.782 ( -6.408 6.408 0.000) 9.063 3.067 ( -5.668 5.668 0.000) 8.016 3.395 ( 1.379 -1.379 0.000) 1.951 3.426 ( 3.026 -3.026 0.000) 4.279 3.868 ( 0.526 -0.526 0.000) 0.744 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 -0.000 13.869) 13.869 1.400 ( 0.000 -0.000 13.869) 13.869 2.217 ( 0.000 -0.000 13.457) 13.457 2.419 ( -0.000 0.000 -12.737) 12.737 2.549 ( -0.000 0.000 -9.621) 9.621 2.549 ( -0.000 0.000 -9.621) 9.621 3.616 ( 0.000 -0.000 2.610) 2.610 3.616 ( 0.000 -0.000 2.610) 2.610 4.157 ( 0.000 -0.000 0.415) 0.415 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 0.295 -0.295 11.112) 11.120 1.596 ( -4.286 4.286 11.823) 13.287 2.285 ( 2.384 -2.384 -2.125) 3.985 2.310 ( -0.182 0.182 -3.783) 3.792 2.461 ( -1.443 1.443 -8.413) 8.657 2.515 ( -4.935 4.935 -4.104) 8.097 3.628 ( 1.219 -1.219 1.635) 2.376 3.629 ( 1.089 -1.089 1.795) 2.366 4.128 ( 2.844 -2.844 0.619) 4.070 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 1.865 -1.865 5.752) 6.328 1.833 ( -5.596 5.596 9.855) 12.639 2.168 ( 3.305 -3.305 -6.289) 7.836 2.281 ( -1.718 1.718 -3.824) 4.530 2.440 ( -3.493 3.493 -4.622) 6.765 2.633 ( -6.296 6.296 0.180) 8.906 3.595 ( 2.722 -2.722 0.442) 3.875 3.608 ( 2.060 -2.060 0.882) 3.044 4.056 ( 4.103 -4.103 0.899) 5.872 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 3.657 -3.657 0.000) 5.172 1.981 ( 7.426 -7.426 0.000) 10.502 2.062 ( -6.620 6.620 0.000) 9.362 2.319 ( -3.569 3.569 0.000) 5.047 2.514 ( -5.193 5.193 0.000) 7.343 2.781 ( -6.700 6.700 0.000) 9.476 3.524 ( 3.576 -3.576 0.000) 5.057 3.559 ( 2.714 -2.714 0.000) 3.838 3.972 ( 3.803 -3.803 0.000) 5.378 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.000 -0.000 7.304) 7.304 1.652 ( 0.000 -0.000 7.304) 7.304 2.208 ( -0.000 0.000 -5.251) 5.251 2.361 ( -0.000 0.000 -5.837) 5.837 2.361 ( -0.000 0.000 -5.837) 5.837 2.421 ( 0.000 -0.000 4.659) 4.659 3.657 ( 0.000 -0.000 0.940) 0.940 3.657 ( 0.000 -0.000 0.940) 0.940 4.163 ( 0.000 -0.000 0.155) 0.155 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.022 -1.022 0.000) 1.446 1.753 ( -4.927 4.927 0.000) 6.968 2.181 ( 0.121 -0.121 0.000) 0.172 2.275 ( 3.010 -3.010 0.000) 4.257 2.348 ( -1.986 1.986 0.000) 2.809 2.513 ( -4.697 4.697 0.000) 6.643 3.645 ( 1.474 -1.474 0.000) 2.084 3.649 ( 1.122 -1.122 0.000) 1.586 4.135 ( 2.481 -2.481 0.000) 3.509 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 6.758 13.863) 15.423 0.815 ( 0.000 8.716 14.608) 17.011 1.417 ( 0.000 10.226 22.331) 24.561 2.894 ( -0.000 -3.805 -7.063) 8.023 3.067 ( -0.000 1.790 -11.399) 11.538 3.081 ( 0.000 10.297 -8.464) 13.329 3.390 ( -0.000 -5.505 3.609) 6.582 3.449 ( 0.000 -1.272 5.589) 5.732 4.037 ( -0.000 -6.897 0.589) 6.922 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.102 6.201 12.432) 13.893 1.082 ( -0.254 8.088 14.154) 16.303 1.789 ( -5.764 10.332 16.877) 20.611 2.788 ( -3.823 -4.210 -7.897) 9.731 2.949 ( 0.125 2.149 -12.312) 12.499 3.103 ( -0.209 10.865 -9.984) 14.757 3.355 ( -0.567 -8.078 3.343) 8.761 3.485 ( 2.611 -1.865 6.649) 7.383 3.944 ( 3.713 -6.774 0.809) 7.767 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 1.583 4.222 10.310) 11.253 1.295 ( 3.436 5.325 13.184) 14.628 2.130 ( -8.737 8.251 9.817) 15.517 2.707 ( -5.980 -3.626 -8.474) 10.987 2.844 ( -2.204 1.755 -12.122) 12.445 3.111 ( 1.174 11.507 -9.334) 14.863 3.299 ( -1.786 -10.317 2.716) 10.817 3.500 ( 4.655 -2.130 7.555) 9.126 3.833 ( 5.970 -4.971 1.377) 7.890 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 4.402 1.473 7.589) 8.896 1.410 ( 7.608 1.851 11.008) 13.509 2.352 ( -6.739 3.213 1.119) 7.549 2.658 ( -7.585 -1.551 -8.383) 11.411 2.776 ( -5.727 0.733 -10.043) 11.584 3.144 ( 1.543 12.856 -5.899) 14.229 3.223 ( -3.151 -12.503 1.664) 13.001 3.507 ( 6.086 -1.014 7.475) 9.693 3.748 ( 6.061 -1.848 3.366) 7.175 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 4.289 14.774) 15.384 1.146 ( 0.000 6.811 14.734) 16.232 1.877 ( 0.000 4.404 18.149) 18.675 2.704 ( -0.000 -2.294 -10.376) 10.626 2.783 ( -0.000 1.512 -12.729) 12.818 2.872 ( -0.000 9.191 -9.803) 13.438 3.472 ( -0.000 -6.297 3.509) 7.208 3.563 ( 0.000 1.241 4.498) 4.666 4.060 ( -0.000 -6.932 1.178) 7.032 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 2.400 3.840 12.931) 13.701 1.402 ( -1.726 5.798 14.221) 15.455 2.107 ( -3.274 3.685 10.735) 11.813 2.577 ( -2.177 -0.906 -11.186) 11.432 2.668 ( -2.405 0.364 -11.555) 11.808 2.881 ( 0.178 11.659 -8.975) 14.715 3.427 ( -1.189 -9.293 2.903) 9.808 3.613 ( 3.222 1.833 4.469) 5.806 3.974 ( 2.912 -7.528 1.671) 8.243 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 4.685 1.926 9.910) 11.130 1.599 ( 2.865 1.540 13.589) 13.973 2.254 ( -5.227 2.265 0.248) 5.702 2.491 ( -3.894 1.110 -10.007) 10.795 2.597 ( -6.532 -0.772 -9.011) 11.156 2.939 ( 0.460 13.810 -5.128) 14.739 3.355 ( -2.228 -11.992 1.951) 12.353 3.631 ( 6.244 2.693 3.760) 7.770 3.882 ( 3.475 -6.143 2.837) 7.606 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 7.816 -0.584 5.946) 9.838 1.659 ( 8.380 -3.911 10.387) 13.907 2.276 ( -3.073 0.680 -6.851) 7.539 2.474 ( -5.930 2.446 -6.584) 9.192 2.605 ( -10.799 -1.067 -5.178) 12.024 3.054 ( 0.614 14.020 -2.123) 14.193 3.258 ( -3.756 -13.725 1.140) 14.275 3.621 ( 8.533 3.968 2.885) 9.842 3.838 ( 1.845 -2.922 3.848) 5.172 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 10.465 -2.879 2.254) 11.085 1.560 ( 11.406 -8.159 4.502) 14.728 2.192 ( 3.634 -3.005 -5.279) 7.079 2.526 ( -7.305 3.441 -3.340) 8.738 2.690 ( -13.018 -0.976 -2.001) 13.207 3.173 ( -6.092 -9.486 0.528) 11.287 3.175 ( 0.409 8.334 -0.822) 8.385 3.597 ( 9.220 4.434 2.009) 10.426 3.856 ( 0.446 1.253 2.770) 3.072 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 12.133 -4.633 -0.000) 12.987 1.342 ( 12.758 -10.062 -0.000) 16.248 2.017 ( 11.453 -7.280 -0.000) 13.570 2.634 ( -7.753 3.972 0.000) 8.712 2.817 ( -13.432 -1.149 0.000) 13.481 3.127 ( -9.750 -12.723 0.000) 16.029 3.277 ( 2.317 10.532 -0.000) 10.784 3.555 ( 8.318 3.403 -0.000) 8.987 3.904 ( 0.453 4.910 -0.000) 4.931 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 0.000 3.239 13.425) 13.810 1.463 ( 0.000 5.365 13.242) 14.287 2.199 ( 0.000 -1.050 9.724) 9.781 2.430 ( -0.000 0.843 -12.306) 12.335 2.538 ( -0.000 -0.881 -9.802) 9.842 2.667 ( 0.000 9.810 -7.629) 12.427 3.541 ( -0.000 -6.632 2.500) 7.087 3.644 ( 0.000 2.312 2.593) 3.474 4.085 ( -0.000 -6.032 1.070) 6.126 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 4.896 2.670 9.969) 11.423 1.705 ( -4.134 4.803 12.357) 13.887 2.222 ( 1.013 -2.489 -1.493) 3.074 2.335 ( -2.275 1.601 -8.265) 8.721 2.449 ( -4.928 -1.337 -8.004) 9.495 2.742 ( -0.124 13.410 -2.794) 13.699 3.478 ( -1.061 -9.720 1.567) 9.903 3.678 ( 3.467 3.224 1.454) 4.952 4.014 ( 1.950 -6.786 1.663) 7.254 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 7.533 0.774 4.670) 8.897 1.888 ( 2.829 -1.568 11.849) 12.283 2.137 ( -2.332 1.080 -8.830) 9.197 2.329 ( -4.434 2.209 -4.005) 6.370 2.451 ( -9.727 -1.282 -3.727) 10.495 2.883 ( 0.025 14.200 -0.638) 14.214 3.383 ( -1.992 -12.307 0.597) 12.481 3.675 ( 6.525 4.487 0.682) 7.949 3.940 ( 1.846 -5.680 1.660) 6.199 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 9.511 -1.175 -0.000) 9.583 1.805 ( 9.858 -8.254 -0.000) 12.857 2.164 ( -3.247 2.380 0.000) 4.025 2.395 ( -6.123 3.000 0.000) 6.819 2.544 ( -12.265 -0.929 0.000) 12.301 3.033 ( 0.659 13.747 -0.000) 13.763 3.271 ( -4.024 -13.800 0.000) 14.375 3.651 ( 8.746 5.585 -0.000) 10.377 3.886 ( 0.677 -3.005 0.000) 3.080 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 0.000 2.887 7.110) 7.674 1.708 ( -0.000 4.734 7.266) 8.672 2.221 ( -0.000 1.122 -5.374) 5.489 2.275 ( -0.000 -4.625 -1.496) 4.861 2.349 ( 0.000 -0.981 -5.821) 5.903 2.585 ( -0.000 11.201 -0.073) 11.201 3.579 ( -0.000 -6.783 0.903) 6.842 3.679 ( 0.000 2.030 0.660) 2.135 4.104 ( 0.000 -5.013 0.530) 5.041 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 6.745 2.179 -0.000) 7.089 1.887 ( -8.270 6.578 0.000) 10.567 2.138 ( 6.599 -4.324 -0.000) 7.889 2.246 ( -2.868 0.658 0.000) 2.942 2.347 ( -6.968 -1.455 0.000) 7.119 2.725 ( -0.360 13.126 -0.000) 13.131 3.496 ( -0.824 -9.822 0.000) 9.857 3.691 ( 3.411 3.158 -0.000) 4.649 4.035 ( 1.578 -6.036 0.000) 6.238 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -0.000 1.818 12.582) 12.712 1.619 ( -0.000 8.061 11.770) 14.266 2.185 ( -0.000 -0.261 2.939) 2.951 2.440 ( 0.000 -0.645 -9.423) 9.445 2.524 ( 0.000 0.185 -11.704) 11.705 2.947 ( 0.000 14.364 -5.473) 15.371 3.329 ( 0.000 -11.894 2.083) 12.074 3.702 ( 0.000 1.923 4.361) 4.766 3.924 ( 0.000 -6.815 1.417) 6.961 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 4.981 0.555 9.818) 11.024 1.806 ( 3.916 4.497 10.390) 11.979 2.178 ( -3.885 -1.788 -4.657) 6.322 2.362 ( -3.222 -0.047 -6.668) 7.406 2.426 ( -4.396 0.030 -9.536) 10.501 3.070 ( 0.495 15.007 -2.234) 15.181 3.208 ( -0.954 -13.908 1.184) 13.991 3.751 ( 2.899 1.259 4.068) 5.151 3.872 ( 0.972 -3.270 1.220) 3.623 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -0.000 1.848 7.788) 8.004 1.847 ( -0.000 7.164 7.336) 10.254 2.161 ( -0.000 -5.524 -3.277) 6.423 2.256 ( 0.000 1.887 -5.622) 5.930 2.319 ( 0.000 -1.636 -5.863) 6.087 2.887 ( 0.000 15.046 -0.688) 15.062 3.362 ( -0.000 -12.291 0.783) 12.316 3.750 ( 0.000 4.285 0.561) 4.321 3.961 ( 0.000 -7.064 1.302) 7.183 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.84e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 9.052 1.617 -0.000) 9.196 2.008 ( 7.611 -6.871 -0.000) 10.254 2.031 ( -7.287 6.111 0.000) 9.510 2.277 ( -4.044 1.565 0.000) 4.337 2.305 ( -7.648 -1.937 0.000) 7.889 3.050 ( 0.506 15.030 -0.000) 15.038 3.222 ( -0.788 -14.202 0.000) 14.224 3.788 ( 3.211 4.745 -0.000) 5.730 3.895 ( 0.163 -5.241 0.000) 5.243 =================== 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 3/11979 10.0 484.180 484.180 484.180 -0.000 -0.000 0.000 3/11979 20.0 89.602 89.602 89.602 -0.000 -0.000 0.000 3/11979 30.0 33.745 33.745 33.745 -0.000 -0.000 0.000 3/11979 40.0 19.912 19.912 19.912 -0.000 -0.000 0.000 3/11979 50.0 14.302 14.302 14.302 -0.000 -0.000 0.000 3/11979 60.0 11.309 11.309 11.309 -0.000 -0.000 0.000 3/11979 70.0 9.429 9.429 9.429 -0.000 -0.000 0.000 3/11979 80.0 8.124 8.124 8.124 -0.000 -0.000 0.000 3/11979 90.0 7.156 7.156 7.156 -0.000 -0.000 0.000 3/11979 100.0 6.405 6.405 6.405 -0.000 -0.000 0.000 3/11979 110.0 5.803 5.803 5.803 -0.000 -0.000 0.000 3/11979 120.0 5.308 5.308 5.308 -0.000 -0.000 0.000 3/11979 130.0 4.893 4.893 4.893 -0.000 -0.000 0.000 3/11979 140.0 4.539 4.539 4.539 -0.000 -0.000 0.000 3/11979 150.0 4.234 4.234 4.234 -0.000 -0.000 0.000 3/11979 160.0 3.969 3.969 3.969 -0.000 -0.000 0.000 3/11979 170.0 3.735 3.735 3.735 -0.000 -0.000 0.000 3/11979 180.0 3.527 3.527 3.527 -0.000 -0.000 0.000 3/11979 190.0 3.342 3.342 3.342 -0.000 -0.000 0.000 3/11979 200.0 3.175 3.175 3.175 -0.000 -0.000 0.000 3/11979 210.0 3.024 3.024 3.024 -0.000 -0.000 0.000 3/11979 220.0 2.887 2.887 2.887 -0.000 -0.000 0.000 3/11979 230.0 2.762 2.762 2.762 -0.000 -0.000 0.000 3/11979 240.0 2.648 2.648 2.648 -0.000 -0.000 0.000 3/11979 250.0 2.542 2.542 2.542 -0.000 -0.000 0.000 3/11979 260.0 2.445 2.445 2.445 -0.000 -0.000 0.000 3/11979 270.0 2.355 2.355 2.355 -0.000 -0.000 0.000 3/11979 280.0 2.271 2.271 2.271 -0.000 -0.000 0.000 3/11979 290.0 2.193 2.193 2.193 -0.000 -0.000 0.000 3/11979 300.0 2.121 2.121 2.121 -0.000 -0.000 0.000 3/11979 310.0 2.053 2.053 2.053 -0.000 -0.000 0.000 3/11979 320.0 1.989 1.989 1.989 -0.000 -0.000 0.000 3/11979 330.0 1.929 1.929 1.929 -0.000 -0.000 0.000 3/11979 340.0 1.873 1.873 1.873 -0.000 -0.000 0.000 3/11979 350.0 1.819 1.819 1.819 -0.000 -0.000 0.000 3/11979 360.0 1.769 1.769 1.769 -0.000 -0.000 0.000 3/11979 370.0 1.722 1.722 1.722 -0.000 -0.000 0.000 3/11979 380.0 1.677 1.677 1.677 -0.000 -0.000 0.000 3/11979 390.0 1.634 1.634 1.634 -0.000 -0.000 0.000 3/11979 400.0 1.593 1.593 1.593 -0.000 -0.000 0.000 3/11979 410.0 1.555 1.555 1.555 -0.000 -0.000 0.000 3/11979 420.0 1.518 1.518 1.518 -0.000 -0.000 0.000 3/11979 430.0 1.483 1.483 1.483 -0.000 -0.000 0.000 3/11979 440.0 1.449 1.449 1.449 -0.000 -0.000 0.000 3/11979 450.0 1.417 1.417 1.417 -0.000 -0.000 0.000 3/11979 460.0 1.386 1.386 1.386 -0.000 -0.000 0.000 3/11979 470.0 1.357 1.357 1.357 -0.000 -0.000 0.000 3/11979 480.0 1.329 1.329 1.329 -0.000 -0.000 0.000 3/11979 490.0 1.302 1.302 1.302 -0.000 -0.000 0.000 3/11979 500.0 1.276 1.276 1.276 -0.000 -0.000 0.000 3/11979 510.0 1.251 1.251 1.251 -0.000 -0.000 0.000 3/11979 520.0 1.227 1.227 1.227 -0.000 -0.000 0.000 3/11979 530.0 1.204 1.204 1.204 -0.000 -0.000 0.000 3/11979 540.0 1.182 1.182 1.182 -0.000 -0.000 0.000 3/11979 550.0 1.161 1.161 1.161 -0.000 -0.000 0.000 3/11979 560.0 1.140 1.140 1.140 -0.000 -0.000 0.000 3/11979 570.0 1.120 1.120 1.120 -0.000 -0.000 0.000 3/11979 580.0 1.101 1.101 1.101 -0.000 -0.000 0.000 3/11979 590.0 1.082 1.082 1.082 -0.000 -0.000 0.000 3/11979 600.0 1.064 1.064 1.064 -0.000 -0.000 0.000 3/11979 610.0 1.047 1.047 1.047 -0.000 -0.000 0.000 3/11979 620.0 1.030 1.030 1.030 -0.000 -0.000 0.000 3/11979 630.0 1.014 1.014 1.014 -0.000 -0.000 0.000 3/11979 640.0 0.998 0.998 0.998 -0.000 -0.000 0.000 3/11979 650.0 0.983 0.983 0.983 -0.000 -0.000 0.000 3/11979 660.0 0.968 0.968 0.968 -0.000 -0.000 0.000 3/11979 670.0 0.954 0.954 0.954 -0.000 -0.000 0.000 3/11979 680.0 0.940 0.940 0.940 -0.000 -0.000 0.000 3/11979 690.0 0.926 0.926 0.926 -0.000 -0.000 0.000 3/11979 700.0 0.913 0.913 0.913 -0.000 -0.000 0.000 3/11979 710.0 0.900 0.900 0.900 -0.000 -0.000 0.000 3/11979 720.0 0.888 0.888 0.888 -0.000 -0.000 0.000 3/11979 730.0 0.876 0.876 0.876 -0.000 -0.000 0.000 3/11979 740.0 0.864 0.864 0.864 -0.000 -0.000 0.000 3/11979 750.0 0.852 0.852 0.852 -0.000 -0.000 0.000 3/11979 760.0 0.841 0.841 0.841 -0.000 -0.000 0.000 3/11979 770.0 0.830 0.830 0.830 -0.000 -0.000 0.000 3/11979 780.0 0.820 0.820 0.820 -0.000 -0.000 0.000 3/11979 790.0 0.809 0.809 0.809 -0.000 -0.000 0.000 3/11979 800.0 0.799 0.799 0.799 -0.000 -0.000 0.000 3/11979 810.0 0.789 0.789 0.789 -0.000 -0.000 0.000 3/11979 820.0 0.780 0.780 0.780 -0.000 -0.000 0.000 3/11979 830.0 0.770 0.770 0.770 -0.000 -0.000 0.000 3/11979 840.0 0.761 0.761 0.761 -0.000 -0.000 0.000 3/11979 850.0 0.752 0.752 0.752 -0.000 -0.000 0.000 3/11979 860.0 0.744 0.744 0.744 -0.000 -0.000 0.000 3/11979 870.0 0.735 0.735 0.735 -0.000 -0.000 0.000 3/11979 880.0 0.727 0.727 0.727 -0.000 -0.000 0.000 3/11979 890.0 0.719 0.719 0.719 -0.000 -0.000 0.000 3/11979 900.0 0.711 0.711 0.711 -0.000 -0.000 0.000 3/11979 910.0 0.703 0.703 0.703 -0.000 -0.000 0.000 3/11979 920.0 0.695 0.695 0.695 -0.000 -0.000 0.000 3/11979 930.0 0.688 0.688 0.688 -0.000 -0.000 0.000 3/11979 940.0 0.681 0.681 0.681 -0.000 -0.000 0.000 3/11979 950.0 0.673 0.673 0.673 -0.000 -0.000 0.000 3/11979 960.0 0.666 0.666 0.666 -0.000 -0.000 0.000 3/11979 970.0 0.660 0.660 0.660 -0.000 -0.000 0.000 3/11979 980.0 0.653 0.653 0.653 -0.000 -0.000 0.000 3/11979 990.0 0.646 0.646 0.646 -0.000 -0.000 0.000 3/11979 1000.0 0.640 0.640 0.640 -0.000 -0.000 0.000 3/11979 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:58:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|