----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:19]------------------------- Compiled with OpenMP support (max 48 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 3.459059280000000 3.459059280000000 b 3.459059280000000 0.000000000000000 3.459059280000000 c 3.459059280000000 3.459059280000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 2 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.918118560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.918118560000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.918118560000001 Atomic positions (fractional): *1 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 2 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 2 3 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 2 5 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 6 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 2 7 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 8 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 2 *9 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 10 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 3 11 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 3 12 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.836237120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.836237120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.836237120000002 Atomic positions (fractional): *1 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 1 2 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 1 3 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 1 4 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 1 5 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 1 6 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 1 7 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 1 8 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 1 9 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 2 10 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 2 11 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 2 12 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 2 13 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 2 14 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 2 15 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 2 16 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 2 17 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 1 18 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 1 19 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 1 20 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 1 21 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 1 22 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 1 23 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 1 24 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 1 25 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 2 26 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 2 27 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 2 28 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 2 29 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 2 30 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 2 31 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 2 32 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 2 33 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 1 34 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 1 35 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 1 36 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 1 37 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 1 38 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 1 39 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 1 40 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 1 41 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 2 42 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 2 43 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 2 44 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 2 45 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 2 46 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 2 47 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 2 48 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 2 49 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 1 50 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 1 51 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 1 52 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 1 53 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 1 54 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 1 55 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 1 56 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 1 57 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 2 58 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 2 59 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 2 60 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 2 61 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 2 62 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 2 63 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 2 64 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 2 *65 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 66 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 3 67 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 3 68 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 3 69 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 3 70 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 3 71 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 3 72 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 3 73 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 3 74 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 3 75 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 3 76 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 3 77 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 3 78 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 3 79 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 3 80 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 3 81 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 3 82 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 3 83 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 3 84 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 3 85 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 3 86 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 3 87 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 3 88 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 3 89 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 3 90 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 3 91 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 3 92 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 3 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 3 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 3 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 3 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0144429 0.0000000 0.0000000 0.0000000 3.0144429 0.0000000 0.0000000 0.0000000 3.0144429 -------------------------- Born effective charges -------------------------- 1 Cl -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 2 Cl -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 3 Sr 2.4948816 0.0000000 0.0000000 0.0000000 2.4948816 0.0000000 0.0000000 0.0000000 2.4948816 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.015 --------------------------------- 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 2026-01-08 05:21:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:22]------------------------- Compiled with OpenMP support (max 48 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 3.459059280000000 3.459059280000000 b 3.459059280000000 0.000000000000000 3.459059280000000 c 3.459059280000000 3.459059280000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 2 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.836237120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.836237120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.836237120000002 Atomic positions (fractional): 1 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 1 2 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 1 3 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 1 4 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 1 5 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 1 6 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 1 7 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 1 8 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 1 9 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 9 10 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 9 11 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 9 12 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 9 13 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 9 14 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 9 15 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 9 16 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 9 17 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 1 18 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 1 19 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 1 20 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 1 21 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 1 22 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 1 23 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 1 24 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 1 25 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 9 26 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 9 27 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 9 28 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 9 29 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 9 30 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 9 31 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 9 32 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 9 33 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 1 34 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 1 35 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 1 36 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 1 37 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 1 38 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 1 39 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 1 40 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 1 41 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 9 42 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 9 43 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 9 44 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 9 45 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 9 46 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 9 47 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 9 48 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 9 49 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 1 50 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 1 51 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 1 52 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 1 53 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 1 54 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 1 55 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 1 56 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 1 57 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 9 58 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 9 59 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 9 60 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 9 61 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 9 62 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 9 63 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 9 64 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 9 65 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 65 70 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 65 71 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 65 72 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 65 73 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 65 74 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 65 75 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 65 76 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 65 77 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 65 78 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 65 79 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 65 80 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 65 81 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 65 82 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 65 83 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 65 84 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 65 85 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 65 86 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 65 87 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 65 88 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 65 89 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 65 90 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 65 91 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 65 92 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 65 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 65 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 65 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 65 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0144429 0.0000000 0.0000000 0.0000000 3.0144429 0.0000000 0.0000000 0.0000000 3.0144429 -------------------------- Born effective charges -------------------------- 1 Cl -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 2 Cl -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 3 Sr 2.4948816 0.0000000 0.0000000 0.0000000 2.4948816 0.0000000 0.0000000 0.0000000 2.4948816 ---------------------------------------------------------------------------- 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: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:23]------------------------- Compiled with OpenMP support (max 48 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 3.459059280000000 3.459059280000000 b 3.459059280000000 0.000000000000000 3.459059280000000 c 3.459059280000000 3.459059280000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 2 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.836237120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.836237120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.836237120000002 Atomic positions (fractional): 1 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 1 2 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 1 3 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 1 4 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 1 5 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 1 6 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 1 7 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 1 8 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 1 9 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 9 10 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 9 11 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 9 12 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 9 13 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 9 14 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 9 15 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 9 16 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 9 17 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 1 18 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 1 19 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 1 20 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 1 21 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 1 22 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 1 23 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 1 24 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 1 25 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 9 26 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 9 27 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 9 28 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 9 29 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 9 30 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 9 31 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 9 32 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 9 33 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 1 34 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 1 35 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 1 36 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 1 37 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 1 38 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 1 39 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 1 40 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 1 41 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 9 42 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 9 43 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 9 44 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 9 45 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 9 46 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 9 47 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 9 48 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 9 49 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 1 50 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 1 51 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 1 52 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 1 53 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 1 54 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 1 55 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 1 56 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 1 57 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 9 58 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 9 59 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 9 60 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 9 61 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 9 62 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 9 63 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 9 64 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 9 65 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 65 70 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 65 71 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 65 72 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 65 73 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 65 74 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 65 75 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 65 76 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 65 77 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 65 78 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 65 79 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 65 80 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 65 81 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 65 82 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 65 83 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 65 84 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 65 85 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 65 86 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 65 87 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 65 88 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 65 89 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 65 90 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 65 91 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 65 92 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 65 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 65 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 65 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 65 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0144429 0.0000000 0.0000000 0.0000000 3.0144429 0.0000000 0.0000000 0.0000000 3.0144429 -------------------------- Born effective charges -------------------------- 1 Cl -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 2 Cl -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 0.0000000 0.0000000 0.0000000 -1.2474408 3 Sr 2.4948816 0.0000000 0.0000000 0.0000000 2.4948816 0.0000000 0.0000000 0.0000000 2.4948816 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (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 ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 307, Lambda: 0.17 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: 5.83e-04 5.83e-04 6.10e-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 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.338 ( 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: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -14.172 14.172 14.172) 24.547 0.481 ( -14.172 14.172 14.172) 24.547 0.780 ( -23.178 23.178 23.178) 40.145 4.212 ( -0.630 0.630 0.630) 1.092 4.212 ( -0.630 0.630 0.630) 1.092 5.319 ( 1.109 -1.109 -1.109) 1.920 5.322 ( 0.976 -0.976 -0.976) 1.690 5.322 ( 0.976 -0.976 -0.976) 1.690 6.709 ( 3.450 -3.450 -3.450) 5.975 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -13.019 13.019 13.019) 22.550 0.937 ( -13.019 13.019 13.019) 22.550 1.540 ( -22.246 22.246 22.246) 38.532 4.241 ( -1.142 1.142 1.142) 1.978 4.241 ( -1.142 1.142 1.142) 1.978 5.265 ( 2.138 -2.138 -2.138) 3.704 5.273 ( 1.931 -1.931 -1.931) 3.345 5.273 ( 1.931 -1.931 -1.931) 3.345 6.541 ( 6.557 -6.557 -6.557) 11.357 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -10.930 10.930 10.930) 18.932 1.339 ( -10.930 10.930 10.930) 18.932 2.258 ( -20.715 20.715 20.715) 35.880 4.289 ( -1.741 1.741 1.741) 3.016 4.289 ( -1.741 1.741 1.741) 3.016 5.179 ( 2.951 -2.951 -2.951) 5.110 5.193 ( 2.870 -2.870 -2.870) 4.971 5.193 ( 2.870 -2.870 -2.870) 4.971 6.280 ( 8.945 -8.945 -8.945) 15.494 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -7.976 7.976 7.976) 13.814 1.656 ( -7.976 7.976 7.976) 13.814 2.913 ( -18.393 18.393 18.393) 31.857 4.362 ( -2.719 2.719 2.719) 4.709 4.362 ( -2.719 2.719 2.719) 4.709 5.075 ( 3.137 -3.137 -3.137) 5.434 5.082 ( 3.775 -3.775 -3.775) 6.538 5.082 ( 3.775 -3.775 -3.775) 6.538 5.956 ( 10.312 -10.312 -10.312) 17.861 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -4.650 4.650 4.650) 8.054 1.867 ( -4.650 4.650 4.650) 8.054 3.468 ( -14.474 14.474 14.474) 25.069 4.473 ( -3.901 3.901 3.901) 6.757 4.473 ( -3.901 3.901 3.901) 6.757 4.943 ( 4.528 -4.528 -4.528) 7.843 4.943 ( 4.528 -4.528 -4.528) 7.843 4.984 ( 2.075 -2.075 -2.075) 3.593 5.608 ( 10.146 -10.146 -10.146) 17.574 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -1.493 1.493 1.493) 2.585 1.968 ( -1.493 1.493 1.493) 2.585 3.832 ( -6.318 6.318 6.318) 10.944 4.618 ( -4.668 4.668 4.668) 8.085 4.618 ( -4.668 4.668 4.668) 8.085 4.784 ( 4.852 -4.852 -4.852) 8.404 4.784 ( 4.852 -4.852 -4.852) 8.404 4.951 ( -0.044 0.044 0.044) 0.076 5.323 ( 5.750 -5.750 -5.750) 9.960 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 -0.000 17.958) 17.958 0.398 ( 0.000 -0.000 17.958) 17.958 1.053 ( 0.000 -0.000 46.448) 46.448 4.164 ( -0.000 0.000 -3.325) 3.325 4.164 ( -0.000 0.000 -3.325) 3.325 5.239 ( -0.000 0.000 -8.958) 8.958 5.354 ( 0.000 -0.000 1.444) 1.444 5.354 ( 0.000 -0.000 1.444) 1.444 6.750 ( -0.000 0.000 -1.547) 1.547 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -10.961 10.961 14.288) 21.082 0.804 ( -14.911 14.911 13.831) 25.218 1.620 ( -5.764 5.764 42.032) 42.815 4.137 ( -1.753 1.753 -4.968) 5.552 4.191 ( -5.110 5.110 -4.200) 8.359 5.122 ( -0.789 0.789 -13.614) 13.660 5.350 ( 2.121 -2.121 2.037) 3.626 5.354 ( 1.777 -1.777 2.066) 3.254 6.647 ( 6.563 -6.563 -2.560) 9.629 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -12.074 12.074 11.278) 20.464 1.273 ( -13.020 13.020 13.288) 22.707 2.220 ( -9.609 9.609 34.482) 37.063 4.131 ( -3.470 3.470 -6.463) 8.115 4.272 ( -5.632 5.632 -3.009) 8.515 4.973 ( -1.730 1.730 -18.205) 18.369 5.307 ( 3.912 -3.912 2.496) 6.069 5.321 ( 3.515 -3.515 2.636) 5.627 6.423 ( 9.981 -9.981 -3.965) 14.661 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -10.138 10.138 8.971) 16.913 1.660 ( -7.979 7.979 13.831) 17.850 2.801 ( -12.166 12.166 25.748) 30.967 4.152 ( -5.464 5.464 -7.392) 10.693 4.372 ( -5.582 5.582 -1.481) 8.032 4.798 ( -2.937 2.937 -22.345) 22.728 5.234 ( 5.338 -5.338 3.128) 8.172 5.256 ( 5.237 -5.237 3.101) 8.029 6.129 ( 12.030 -12.030 -4.224) 17.529 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -6.667 6.667 6.695) 11.564 1.929 ( -2.443 2.443 13.545) 13.979 3.319 ( -12.840 12.840 16.587) 24.594 4.216 ( -7.791 7.791 -7.423) 13.286 4.484 ( -5.838 5.838 -1.733) 8.437 4.614 ( -4.436 4.436 -24.949) 25.725 5.149 ( 5.921 -5.921 4.644) 9.575 5.158 ( 6.867 -6.867 3.447) 10.304 5.811 ( 12.914 -12.914 -2.040) 18.377 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -2.802 2.802 4.396) 5.919 2.070 ( 2.369 -2.369 11.829) 12.294 3.707 ( -9.723 9.723 5.618) 14.854 4.334 ( -9.806 9.806 -6.656) 15.383 4.440 ( -6.147 6.147 -25.021) 26.488 4.594 ( -6.121 6.121 -4.824) 9.910 5.029 ( 8.201 -8.201 3.702) 12.175 5.090 ( 4.999 -4.999 7.298) 10.161 5.542 ( 11.451 -11.451 4.461) 16.798 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 0.736 -0.736 2.287) 2.512 2.087 ( 6.073 -6.073 7.985) 11.727 3.809 ( -0.850 0.850 -9.636) 9.711 4.335 ( -5.752 5.752 -18.985) 20.654 4.497 ( -10.724 10.724 -5.488) 16.129 4.657 ( -6.993 6.993 -8.686) 13.162 4.879 ( 8.937 -8.937 3.867) 13.217 5.101 ( 2.422 -2.422 9.660) 10.249 5.454 ( 4.884 -4.884 13.702) 15.344 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 4.162 -4.162 0.495) 5.907 1.975 ( 8.716 -8.716 1.435) 12.410 3.574 ( 8.414 -8.414 -15.028) 19.169 4.231 ( -3.325 3.325 -17.206) 17.837 4.677 ( -8.468 8.468 -3.388) 12.446 4.728 ( 6.854 -6.854 3.041) 10.159 4.747 ( -8.658 8.658 -6.515) 13.869 5.183 ( 1.105 -1.105 10.964) 11.075 5.609 ( -3.108 3.108 15.601) 16.208 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 10.383 -10.383 -6.583) 16.092 1.828 ( 7.999 -7.999 -0.964) 11.353 3.138 ( 16.247 -16.247 -13.023) 26.410 4.132 ( -4.366 4.366 -15.191) 16.399 4.577 ( 7.787 -7.787 3.717) 11.623 4.863 ( -9.248 9.248 -3.109) 13.443 4.882 ( -8.386 8.386 -3.775) 12.446 5.276 ( 1.326 -1.326 10.218) 10.388 5.893 ( -7.356 7.356 12.975) 16.631 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 11.379 -11.379 -12.973) 20.670 1.588 ( 12.110 -12.110 -1.919) 17.233 2.583 ( 21.857 -21.857 -9.858) 32.444 4.088 ( -4.867 4.867 -11.517) 13.417 4.458 ( 6.300 -6.300 2.993) 9.398 5.022 ( -7.600 7.600 -1.992) 10.931 5.026 ( -7.267 7.267 -1.904) 10.452 5.344 ( 1.609 -1.609 7.633) 7.965 6.199 ( -8.401 8.401 9.696) 15.335 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 12.332 -12.332 -13.955) 22.336 1.254 ( 15.738 -15.738 -1.911) 22.339 1.960 ( 25.871 -25.871 -5.993) 37.074 4.088 ( -4.295 4.295 -6.894) 9.188 4.361 ( 4.816 -4.816 1.664) 7.012 5.154 ( -5.713 5.713 -0.931) 8.132 5.156 ( -5.609 5.609 -0.688) 7.962 5.373 ( 1.564 -1.564 4.034) 4.600 6.465 ( -7.495 7.495 5.679) 12.025 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 13.263 -13.263 0.000) 18.757 0.861 ( 18.244 -18.244 0.000) 25.801 1.316 ( 28.505 -28.505 0.000) 40.312 4.129 ( -3.098 3.098 -0.000) 4.382 4.279 ( 3.395 -3.395 0.000) 4.801 5.255 ( -3.769 3.769 -0.000) 5.331 5.257 ( -3.702 3.702 -0.000) 5.236 5.365 ( 1.183 -1.183 0.000) 1.672 6.644 ( -5.432 5.432 -0.000) 7.682 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 -0.000 18.244) 18.244 0.800 ( 0.000 -0.000 18.244) 18.244 2.047 ( 0.000 -0.000 42.503) 42.503 4.054 ( -0.000 0.000 -6.518) 6.518 4.054 ( -0.000 0.000 -6.518) 6.518 4.935 ( -0.000 0.000 -18.515) 18.515 5.399 ( 0.000 -0.000 2.438) 2.438 5.399 ( 0.000 -0.000 2.438) 2.438 6.698 ( -0.000 0.000 -3.215) 3.215 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -6.663 6.663 16.591) 19.080 1.141 ( -11.085 11.085 16.245) 22.575 2.522 ( -1.797 1.797 38.315) 38.399 3.993 ( -1.760 1.760 -7.995) 8.373 4.050 ( -6.370 6.370 -8.145) 12.145 4.712 ( -0.924 0.924 -23.331) 23.368 5.405 ( 2.026 -2.026 2.808) 4.012 5.409 ( 1.680 -1.680 2.730) 3.619 6.580 ( 6.601 -6.601 -3.542) 9.985 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -8.109 8.109 13.951) 18.060 1.584 ( -12.233 12.233 14.943) 22.860 2.962 ( -2.803 2.803 31.060) 31.312 3.958 ( -3.755 3.755 -9.064) 10.505 4.131 ( -9.043 9.043 -9.102) 15.697 4.462 ( -2.204 2.204 -27.560) 27.736 5.374 ( 3.704 -3.704 3.398) 6.244 5.385 ( 3.333 -3.333 2.905) 5.538 6.351 ( 10.314 -10.314 -2.860) 14.864 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -6.459 6.459 11.177) 14.434 1.986 ( -8.032 8.032 15.620) 19.314 3.329 ( -4.191 4.191 20.496) 21.336 3.966 ( -6.309 6.309 -9.210) 12.822 4.203 ( -4.480 4.480 -27.548) 28.267 4.240 ( -9.174 9.174 -12.273) 17.859 5.323 ( 4.701 -4.701 4.540) 8.051 5.325 ( 4.972 -4.972 2.950) 7.625 6.081 ( 11.670 -11.670 -0.581) 16.515 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -3.242 3.242 8.126) 9.330 2.267 ( -0.742 0.742 16.630) 16.663 3.577 ( -5.253 5.253 2.300) 7.777 4.015 ( -6.842 6.842 -23.087) 25.032 4.040 ( -9.119 9.119 -8.178) 15.270 4.323 ( -8.833 8.833 -12.049) 17.356 5.229 ( 6.498 -6.498 2.896) 9.635 5.274 ( 4.672 -4.672 5.742) 8.753 5.846 ( 10.627 -10.627 4.175) 15.598 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 0.088 -0.088 5.069) 5.071 2.370 ( 7.051 -7.051 13.681) 16.929 3.576 ( -5.323 5.323 -19.189) 20.612 4.029 ( -6.891 6.891 -7.787) 12.475 4.187 ( -11.159 11.159 -6.340) 17.007 4.364 ( -8.216 8.216 -13.045) 17.470 5.102 ( 7.720 -7.720 2.766) 11.263 5.249 ( 3.245 -3.245 6.047) 7.591 5.729 ( 6.734 -6.734 10.135) 13.907 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 2.940 -2.940 2.540) 4.872 2.254 ( 12.131 -12.131 4.468) 17.728 3.472 ( -2.192 2.192 -14.305) 14.637 4.009 ( -1.397 1.397 -12.828) 12.979 4.385 ( -11.750 11.750 -4.368) 17.182 4.452 ( -10.357 10.357 -7.675) 16.535 4.951 ( 8.382 -8.382 2.525) 12.119 5.279 ( 0.088 -0.088 6.132) 6.134 5.763 ( 1.762 -1.762 12.196) 12.448 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 14.129 -14.129 -3.937) 20.366 1.982 ( 5.839 -5.839 0.777) 8.293 3.308 ( 8.221 -8.221 -6.004) 13.085 3.887 ( -2.739 2.739 -13.308) 13.861 4.602 ( -11.021 11.021 -2.594) 15.800 4.626 ( -10.506 10.506 -3.893) 15.360 4.791 ( 8.202 -8.202 2.047) 11.778 5.362 ( -1.138 1.138 5.291) 5.531 5.905 ( -3.197 3.197 9.812) 10.803 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 14.926 -14.926 -5.975) 21.938 1.817 ( 9.303 -9.303 -0.167) 13.157 2.960 ( 17.840 -17.840 -3.070) 25.416 3.866 ( -5.213 5.213 -7.144) 10.266 4.634 ( 7.354 -7.354 1.332) 10.486 4.813 ( -9.592 9.592 -1.228) 13.621 4.820 ( -9.426 9.426 -1.537) 13.419 5.424 ( 0.060 -0.060 3.260) 3.261 6.109 ( -7.100 7.100 5.371) 11.386 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 14.897 -14.897 0.000) 21.067 1.567 ( 12.945 -12.945 0.000) 18.307 2.480 ( 23.099 -23.099 0.000) 32.666 3.943 ( -5.052 5.052 -0.000) 7.145 4.492 ( 6.118 -6.118 0.000) 8.652 4.999 ( -7.737 7.737 -0.000) 10.942 5.003 ( -7.701 7.701 -0.000) 10.891 5.428 ( 1.227 -1.227 0.000) 1.735 6.317 ( -8.447 8.447 -0.000) 11.946 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.000 -0.000 18.458) 18.458 1.208 ( 0.000 -0.000 18.458) 18.458 2.928 ( 0.000 -0.000 36.491) 36.491 3.876 ( -0.000 0.000 -9.427) 9.427 3.876 ( -0.000 0.000 -9.427) 9.427 4.415 ( -0.000 0.000 -28.149) 28.149 5.458 ( 0.000 -0.000 2.754) 2.754 5.458 ( 0.000 -0.000 2.754) 2.754 6.607 ( -0.000 0.000 -4.918) 4.918 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -4.119 4.119 17.360) 18.311 1.517 ( -8.657 8.657 17.380) 21.259 3.302 ( 0.925 -0.925 31.318) 31.345 3.785 ( -1.923 1.923 -10.564) 10.909 3.838 ( -6.288 6.288 -10.655) 13.878 4.091 ( -1.223 1.223 -32.110) 32.156 5.469 ( 1.697 -1.697 2.866) 3.739 5.470 ( 1.607 -1.607 2.685) 3.517 6.487 ( 5.383 -5.383 -4.864) 9.034 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -4.867 4.867 14.904) 16.416 1.935 ( -11.259 11.259 16.396) 22.855 3.551 ( 2.572 -2.572 16.861) 17.249 3.734 ( -4.436 4.436 -10.860) 12.542 3.778 ( -3.656 3.656 -29.740) 30.186 3.901 ( -8.967 8.967 -9.850) 16.057 5.446 ( 3.206 -3.206 2.496) 5.176 5.451 ( 2.892 -2.892 3.327) 5.272 6.286 ( 8.132 -8.132 -3.067) 11.902 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -2.962 2.962 11.444) 12.187 2.350 ( -8.637 8.637 16.766) 20.744 3.402 ( -1.887 1.887 -28.472) 28.597 3.752 ( -7.707 7.707 -9.665) 14.568 3.783 ( -2.918 2.918 5.585) 6.944 3.983 ( -7.713 7.713 -10.304) 15.005 5.383 ( 4.778 -4.778 2.214) 7.111 5.419 ( 3.525 -3.525 3.711) 6.214 6.084 ( 8.173 -8.173 0.557) 11.572 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -0.012 0.012 7.276) 7.276 2.628 ( 1.111 -1.111 13.054) 13.148 3.187 ( -7.263 7.263 -23.303) 25.467 3.866 ( -10.814 10.814 -7.020) 16.828 3.901 ( -1.819 1.819 3.191) 4.099 4.010 ( -8.942 8.942 -15.149) 19.733 5.283 ( 6.227 -6.227 1.874) 9.003 5.378 ( 3.545 -3.545 3.423) 6.071 5.955 ( 5.914 -5.914 4.872) 9.679 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 2.400 -2.400 3.554) 4.914 2.533 ( 9.756 -9.756 -3.079) 14.136 3.252 ( -7.633 7.633 -0.898) 10.833 3.857 ( -0.280 0.280 -12.017) 12.024 4.067 ( -12.444 12.444 -4.065) 18.062 4.132 ( -11.069 11.069 -5.548) 16.608 5.149 ( 7.399 -7.399 1.454) 10.564 5.350 ( 1.857 -1.857 3.087) 4.053 5.924 ( 2.954 -2.954 6.520) 7.744 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 4.260 -4.260 1.120) 6.128 2.227 ( 13.197 -13.197 -4.139) 19.117 3.386 ( -0.004 0.004 5.664) 5.664 3.710 ( -0.745 0.745 -12.858) 12.901 4.315 ( -12.431 12.431 -1.697) 17.662 4.342 ( -11.521 11.521 -2.340) 16.460 4.989 ( 8.074 -8.074 0.871) 11.451 5.371 ( -0.984 0.984 2.100) 2.520 5.954 ( 0.064 -0.064 4.470) 4.471 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 15.346 -15.346 0.000) 21.702 1.992 ( 6.450 -6.450 0.000) 9.122 3.280 ( 11.514 -11.514 0.000) 16.283 3.708 ( -4.960 4.960 -0.000) 7.015 4.572 ( -11.325 11.325 -0.000) 16.016 4.582 ( -10.966 10.966 -0.000) 15.508 4.814 ( 8.053 -8.053 0.000) 11.388 5.420 ( -1.745 1.745 -0.000) 2.468 6.017 ( -3.566 3.566 -0.000) 5.043 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 -0.000 18.222) 18.222 1.618 ( 0.000 -0.000 18.222) 18.222 3.639 ( -0.000 0.000 -11.782) 11.782 3.639 ( -0.000 0.000 -11.782) 11.782 3.658 ( 0.000 -0.000 28.882) 28.882 3.699 ( -0.000 0.000 -35.443) 35.443 5.516 ( 0.000 -0.000 2.421) 2.421 5.516 ( 0.000 -0.000 2.421) 2.421 6.482 ( -0.000 0.000 -6.205) 6.205 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -2.341 2.341 16.889) 17.210 1.904 ( -7.409 7.409 17.227) 20.163 3.314 ( -1.510 1.510 -36.290) 36.353 3.529 ( -2.383 2.383 -12.225) 12.681 3.558 ( -4.703 4.703 -12.229) 13.921 3.932 ( 1.874 -1.874 22.732) 22.886 5.524 ( 1.574 -1.574 2.073) 3.042 5.528 ( 1.255 -1.255 2.278) 2.888 6.369 ( 3.749 -3.749 -5.534) 7.663 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -2.013 2.013 13.553) 13.848 2.300 ( -10.894 10.894 16.014) 22.222 2.975 ( -3.293 3.293 -33.354) 33.677 3.487 ( -5.767 5.767 -10.911) 13.622 3.564 ( -8.206 8.206 -12.889) 17.344 4.065 ( 5.130 -5.130 14.889) 16.562 5.492 ( 3.142 -3.142 1.643) 4.737 5.514 ( 2.171 -2.171 2.160) 3.753 6.218 ( 5.083 -5.083 -2.821) 7.722 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 0.264 -0.264 8.276) 8.284 2.660 ( -4.200 4.200 -3.892) 7.101 2.791 ( -10.827 10.827 -6.379) 16.587 3.557 ( -9.704 9.704 -7.229) 15.511 3.626 ( -10.036 10.036 -13.101) 19.315 4.040 ( 7.303 -7.303 6.568) 12.240 5.421 ( 4.667 -4.667 1.167) 6.703 5.478 ( 2.899 -2.899 1.643) 4.417 6.099 ( 4.344 -4.344 0.661) 6.179 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 2.291 -2.291 3.096) 4.481 2.545 ( -0.103 0.103 -11.075) 11.076 3.143 ( -10.089 10.089 11.472) 18.308 3.675 ( -5.204 5.204 -12.851) 14.810 3.750 ( -12.327 12.327 -2.954) 17.682 3.957 ( 0.859 -0.859 1.212) 1.716 5.311 ( 6.086 -6.086 0.642) 8.630 5.427 ( 2.847 -2.847 1.063) 4.164 6.036 ( 2.943 -2.943 2.007) 4.621 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 3.335 -3.335 0.000) 4.717 2.422 ( 6.471 -6.471 0.000) 9.151 3.411 ( -5.406 5.406 -0.000) 7.646 3.594 ( 0.826 -0.826 0.000) 1.169 4.020 ( -13.023 13.023 -0.000) 18.417 4.084 ( -9.880 9.880 -0.000) 13.972 5.166 ( 7.286 -7.286 0.000) 10.304 5.385 ( 1.319 -1.319 0.000) 1.865 5.998 ( 1.705 -1.705 0.000) 2.411 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 0.000 -0.000 16.659) 16.659 2.010 ( 0.000 -0.000 16.659) 16.659 2.894 ( -0.000 0.000 -34.996) 34.996 3.361 ( -0.000 0.000 -12.787) 12.787 3.361 ( -0.000 0.000 -12.787) 12.787 4.200 ( 0.000 -0.000 19.521) 19.521 5.562 ( 0.000 -0.000 1.623) 1.623 5.562 ( 0.000 -0.000 1.623) 1.623 6.341 ( -0.000 0.000 -6.041) 6.041 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -0.701 0.701 13.540) 13.576 2.264 ( -6.940 6.940 14.352) 17.387 2.561 ( -2.325 2.325 -28.395) 28.585 3.260 ( -3.360 3.360 -11.168) 12.137 3.276 ( -4.634 4.634 -12.079) 13.742 4.339 ( 4.186 -4.186 13.060) 14.339 5.560 ( 1.567 -1.567 1.114) 2.481 5.567 ( 0.977 -0.977 1.172) 1.812 6.256 ( 2.122 -2.122 -4.158) 5.128 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 0.682 -0.682 6.734) 6.802 2.388 ( -4.462 4.462 -15.639) 16.864 2.612 ( -11.464 11.464 9.877) 18.985 3.286 ( -7.766 7.766 -5.817) 12.428 3.296 ( -7.800 7.800 -9.099) 14.300 4.300 ( 8.421 -8.421 5.570) 13.147 5.517 ( 3.119 -3.119 0.569) 4.448 5.544 ( 1.928 -1.928 0.598) 2.791 6.171 ( 2.672 -2.672 -1.167) 3.955 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 1.975 -1.975 0.000) 2.794 2.408 ( -4.660 4.660 -0.000) 6.590 2.952 ( -12.939 12.939 -0.000) 18.299 3.428 ( -8.858 8.858 -0.000) 12.527 3.469 ( -11.016 11.016 -0.000) 15.579 4.116 ( 9.716 -9.716 0.000) 13.741 5.434 ( 4.632 -4.632 0.000) 6.551 5.496 ( 2.685 -2.685 0.000) 3.797 6.107 ( 2.745 -2.745 0.000) 3.882 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( -0.000 0.000 -16.807) 16.807 2.321 ( 0.000 -0.000 9.465) 9.465 2.321 ( 0.000 -0.000 9.465) 9.465 3.108 ( -0.000 0.000 -8.171) 8.171 3.108 ( -0.000 0.000 -8.171) 8.171 4.504 ( 0.000 -0.000 7.240) 7.240 5.587 ( 0.000 -0.000 0.567) 0.567 5.587 ( 0.000 -0.000 0.567) 0.567 6.236 ( -0.000 0.000 -2.790) 2.790 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -2.821 2.821 -0.000) 3.990 2.370 ( 0.592 -0.592 0.000) 0.837 2.458 ( -7.064 7.064 -0.000) 9.990 3.107 ( -4.243 4.243 -0.000) 6.000 3.109 ( -4.452 4.452 -0.000) 6.296 4.488 ( 4.996 -4.996 0.000) 7.065 5.572 ( 1.568 -1.568 0.000) 2.218 5.579 ( 0.955 -0.955 0.000) 1.350 6.206 ( 1.314 -1.314 0.000) 1.859 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 9.666 16.895) 19.464 1.150 ( 0.000 23.174 11.923) 26.062 2.126 ( 0.000 8.350 38.564) 39.458 4.026 ( -0.000 -2.489 -6.141) 6.626 4.247 ( 0.000 13.596 -5.381) 14.622 4.953 ( -0.000 1.575 -18.412) 18.479 5.301 ( -0.000 -8.863 2.477) 9.203 5.408 ( 0.000 0.722 2.584) 2.683 6.551 ( -0.000 -10.976 -3.411) 11.494 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -8.331 11.308 15.513) 20.927 1.526 ( -3.046 17.503 11.020) 20.907 2.638 ( -2.943 9.720 31.726) 33.311 3.960 ( -6.717 -3.104 -7.165) 10.300 4.350 ( 0.502 15.962 -5.362) 16.846 4.751 ( -1.158 2.476 -22.966) 23.128 5.212 ( -0.900 -13.237 2.872) 13.575 5.425 ( 3.954 0.568 3.038) 5.019 6.343 ( 5.708 -12.638 -3.762) 14.369 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -5.903 12.233 12.323) 18.340 1.842 ( -4.389 8.876 12.221) 15.729 3.096 ( -5.790 9.053 22.319) 24.771 3.950 ( -11.833 -2.413 -7.291) 14.107 4.466 ( 1.057 16.740 -6.493) 17.986 4.531 ( -2.789 4.382 -25.649) 26.170 5.094 ( -2.267 -17.249 3.379) 17.722 5.402 ( 7.221 -0.253 3.807) 8.167 6.081 ( 9.693 -11.939 -2.483) 15.577 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.297 9.562 6.963) 11.832 2.098 ( -1.452 3.120 15.488) 15.866 3.444 ( -10.626 4.442 9.709) 15.064 4.015 ( -14.703 0.291 -5.744) 15.788 4.309 ( -5.103 4.969 -27.938) 28.832 4.591 ( 1.779 18.962 -6.991) 20.287 4.959 ( -4.153 -20.633 3.957) 21.416 5.351 ( 9.249 -1.297 5.790) 10.989 5.830 ( 12.305 -8.626 1.056) 15.065 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 2.078 3.094 3.896) 5.392 2.261 ( 7.495 1.167 14.303) 16.190 3.641 ( -14.215 -0.121 -3.941) 14.751 4.080 ( -13.050 0.371 -16.285) 20.872 4.190 ( -10.252 4.368 -13.872) 17.794 4.697 ( 3.027 20.488 -8.238) 22.289 4.821 ( -6.231 -21.940 3.966) 23.150 5.311 ( 9.748 -0.933 8.749) 13.131 5.667 ( 11.921 -3.092 6.776) 14.056 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.000 8.343 18.061) 19.894 1.438 ( 0.000 16.872 14.027) 21.942 2.940 ( 0.000 1.784 33.943) 33.990 3.857 ( -0.000 -1.681 -9.027) 9.182 4.073 ( 0.000 15.929 -9.790) 18.697 4.437 ( -0.000 1.923 -27.881) 27.947 5.361 ( -0.000 -8.751 2.809) 9.191 5.473 ( 0.000 1.105 3.116) 3.307 6.474 ( -0.000 -10.946 -3.739) 11.567 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -2.609 10.587 16.177) 19.509 1.792 ( -6.360 12.924 13.295) 19.602 3.295 ( 0.456 0.928 26.395) 26.415 3.772 ( -6.859 -1.526 -9.517) 11.830 4.141 ( -1.259 4.376 -29.697) 30.044 4.161 ( -0.761 18.312 -12.534) 22.204 5.278 ( -1.233 -13.001 2.915) 13.381 5.502 ( 3.963 1.350 3.709) 5.594 6.277 ( 4.927 -12.163 -2.586) 13.375 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.158 9.018 11.398) 14.535 2.159 ( -8.634 7.801 15.915) 19.715 3.489 ( -0.457 -3.333 8.362) 9.013 3.786 ( -10.388 1.887 -7.329) 12.852 3.879 ( -5.514 4.998 -26.596) 27.617 4.261 ( 0.037 21.080 -12.005) 24.258 5.167 ( -2.933 -16.894 3.045) 17.415 5.502 ( 7.261 1.699 4.699) 8.815 6.062 ( 7.627 -10.562 0.179) 13.029 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 2.113 4.233 7.483) 8.853 2.469 ( -0.619 3.052 17.107) 17.388 3.428 ( -6.255 -0.750 -17.714) 18.801 3.730 ( -12.664 0.041 -13.876) 18.786 3.938 ( -9.639 3.381 -3.619) 10.837 4.366 ( 2.021 23.608 -10.885) 26.075 5.036 ( -4.775 -20.215 2.912) 20.974 5.488 ( 9.723 2.762 5.389) 11.455 5.900 ( 7.628 -6.964 4.423) 11.236 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 3.882 -0.329 4.518) 5.966 2.547 ( 12.509 -4.468 8.149) 15.584 3.345 ( -9.761 6.138 -15.624) 19.418 3.788 ( -21.006 -4.444 -6.268) 22.367 3.972 ( -7.833 0.112 -11.365) 13.803 4.513 ( 3.437 25.670 -6.574) 26.720 4.894 ( -6.811 -22.030 2.576) 23.203 5.470 ( 10.907 4.504 5.109) 12.859 5.847 ( 4.910 -2.561 8.020) 9.746 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 5.620 -5.156 2.548) 8.041 2.318 ( 16.385 -8.363 -3.749) 18.774 3.394 ( -1.564 5.314 -2.447) 6.056 3.835 ( -3.302 -2.045 -12.083) 12.692 3.991 ( -27.821 -4.964 -5.927) 28.875 4.698 ( 2.721 21.715 -3.133) 22.108 4.761 ( -7.334 -19.103 1.274) 20.503 5.468 ( 8.992 5.533 4.553) 11.498 5.901 ( 1.730 2.412 7.963) 8.498 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 13.797 -13.469 -1.024) 19.308 2.012 ( 10.423 -6.815 -3.519) 12.941 3.345 ( 14.866 -2.998 0.931) 15.194 3.735 ( -6.099 1.566 -8.988) 10.974 4.229 ( -29.899 -4.363 -1.883) 30.274 4.622 ( -7.560 -20.702 0.813) 22.054 4.892 ( 3.380 21.603 -1.621) 21.926 5.486 ( 5.665 3.999 2.965) 7.541 6.029 ( -1.022 8.012 4.807) 9.399 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 17.120 -13.500 0.000) 21.802 1.791 ( 8.949 -12.697 0.000) 15.534 3.046 ( 25.526 -8.184 0.000) 26.806 3.801 ( -7.685 3.363 -0.000) 8.389 4.483 ( -6.358 -18.832 0.000) 19.876 4.496 ( -27.147 -3.296 -0.000) 27.346 5.067 ( 3.078 17.707 -0.000) 17.972 5.481 ( 3.766 1.211 0.000) 3.956 6.195 ( -3.079 12.063 -0.000) 12.450 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 7.992 18.247) 19.921 1.766 ( 0.000 11.107 15.187) 18.815 3.609 ( 0.000 -1.891 24.581) 24.654 3.626 ( -0.000 -1.030 -12.006) 12.050 3.731 ( -0.000 2.758 -34.458) 34.569 3.835 ( 0.000 14.650 -9.980) 17.726 5.421 ( -0.000 -8.615 2.482) 8.966 5.541 ( 0.000 2.004 2.885) 3.513 6.381 ( -0.000 -8.500 -4.599) 9.664 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 2.511 8.172 14.503) 16.835 2.119 ( -9.991 10.194 15.804) 21.296 3.372 ( -0.673 3.265 -33.642) 33.807 3.526 ( -5.721 -0.320 -12.466) 13.719 3.816 ( 0.933 3.570 12.590) 13.119 3.905 ( -1.128 11.847 -6.735) 13.674 5.337 ( -1.570 -12.763 2.276) 13.059 5.580 ( 3.972 3.057 3.088) 5.887 6.220 ( 3.400 -8.862 -2.563) 9.831 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 2.867 4.457 9.973) 11.294 2.525 ( -10.046 8.537 16.394) 21.038 3.071 ( -2.594 4.702 -30.450) 30.920 3.489 ( -12.129 -0.900 -10.644) 16.162 3.913 ( -1.020 -6.993 3.758) 8.004 4.000 ( 2.219 24.285 -6.746) 25.302 5.224 ( -3.290 -16.604 1.961) 17.040 5.590 ( 7.503 4.184 2.956) 9.085 6.075 ( 4.257 -7.051 0.819) 8.277 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 4.373 0.995 5.598) 7.173 2.709 ( 5.478 0.424 -7.353) 9.179 3.024 ( -13.809 8.778 1.529) 16.434 3.540 ( -18.759 -2.083 -8.112) 20.544 3.830 ( -1.734 -6.180 -6.917) 9.436 4.195 ( 3.408 26.244 -3.665) 26.717 5.086 ( -5.037 -19.824 1.509) 20.510 5.573 ( 10.246 5.434 2.373) 11.839 5.995 ( 3.065 -4.360 3.520) 6.387 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 5.754 -1.377 2.341) 6.363 2.493 ( 10.060 -5.160 -7.469) 13.551 3.327 ( -6.819 6.207 11.758) 14.942 3.656 ( -14.552 -0.118 -13.699) 19.986 3.713 ( -13.669 -6.896 -3.564) 15.720 4.421 ( 3.641 26.773 -1.940) 27.089 4.933 ( -6.967 -21.835 0.881) 22.937 5.544 ( 10.949 6.718 1.615) 12.947 5.978 ( 1.481 -1.468 3.195) 3.815 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 6.636 -3.495 0.000) 7.500 2.218 ( 14.593 -11.459 0.000) 18.554 3.503 ( 7.704 3.075 0.000) 8.295 3.579 ( -7.066 0.176 -0.000) 7.068 3.931 ( -30.724 -5.465 -0.000) 31.206 4.660 ( 3.503 24.979 -0.000) 25.224 4.778 ( -8.198 -22.145 0.000) 23.614 5.518 ( 8.846 6.789 0.000) 11.151 5.993 ( 0.263 2.533 -0.000) 2.546 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 0.000 6.472 14.093) 15.508 2.108 ( 0.000 8.339 17.185) 19.102 2.937 ( -0.000 3.736 -34.210) 34.414 3.353 ( -0.000 -0.548 -13.065) 13.077 3.541 ( 0.000 15.746 -11.919) 19.749 4.125 ( 0.000 -6.668 17.539) 18.763 5.468 ( -0.000 -8.489 1.671) 8.652 5.596 ( 0.000 2.863 1.904) 3.438 6.277 ( -0.000 -5.455 -4.435) 7.031 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 3.741 4.014 10.332) 11.699 2.473 ( -9.713 10.782 15.331) 21.110 2.657 ( -1.907 5.952 -26.896) 27.613 3.245 ( -7.939 -0.575 -12.858) 15.123 3.628 ( 0.775 21.757 -9.659) 23.817 4.165 ( 3.102 -10.667 10.350) 15.184 5.376 ( -1.693 -12.583 1.210) 12.754 5.631 ( 4.000 4.136 1.423) 5.927 6.170 ( 1.753 -5.243 -1.720) 5.790 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 4.627 1.386 4.576) 6.654 2.517 ( -1.795 6.634 -14.167) 15.746 2.887 ( -12.297 11.302 13.610) 21.545 3.237 ( -16.317 -0.772 -11.489) 19.971 3.762 ( 1.978 16.532 -5.561) 17.554 4.085 ( 5.363 -4.344 3.290) 7.646 5.253 ( -3.362 -16.389 0.659) 16.743 5.631 ( 7.589 5.218 0.800) 9.245 6.091 ( 1.830 -4.238 0.488) 4.642 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 5.694 0.064 0.000) 5.695 2.506 ( 1.416 3.359 -0.000) 3.646 3.265 ( -7.303 14.936 -0.000) 16.626 3.332 ( -24.840 -6.038 -0.000) 25.563 3.727 ( 1.312 -8.954 0.000) 9.050 4.164 ( 4.104 23.329 -0.000) 23.687 5.103 ( -5.112 -19.650 0.000) 20.304 5.599 ( 10.216 6.184 0.000) 11.942 6.037 ( 1.483 -3.203 0.000) 3.530 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -0.000 5.167 -16.242) 17.044 2.352 ( 0.000 2.300 7.228) 7.585 2.442 ( -0.000 10.380 10.978) 15.108 3.081 ( 0.000 -2.227 -9.591) 9.846 3.319 ( 0.000 17.865 -6.529) 19.021 4.397 ( -0.000 -9.335 6.453) 11.348 5.493 ( 0.000 -8.411 0.586) 8.432 5.623 ( -0.000 3.149 0.564) 3.199 6.202 ( 0.000 -3.006 -1.954) 3.585 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -2.153 7.140 -0.000) 7.458 2.386 ( 3.662 1.512 0.000) 3.962 2.712 ( -7.582 15.435 -0.000) 17.197 3.035 ( -10.675 -4.849 -0.000) 11.724 3.508 ( 1.364 23.013 -0.000) 23.053 4.282 ( 4.125 -12.507 0.000) 13.170 5.389 ( -1.686 -12.508 0.000) 12.621 5.646 ( 3.992 4.368 -0.000) 5.917 6.150 ( 1.006 -3.547 0.000) 3.687 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 0.000 12.271 17.745) 21.575 2.002 ( 0.000 8.538 10.136) 13.253 3.560 ( 0.000 -2.332 20.107) 20.241 3.598 ( -0.000 -1.309 -10.934) 11.012 3.816 ( -0.000 4.664 -32.865) 33.194 4.265 ( 0.000 22.643 -11.882) 25.572 5.133 ( -0.000 -17.241 2.759) 17.461 5.582 ( 0.000 0.716 4.786) 4.839 6.151 ( -0.000 -10.644 -1.379) 10.733 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 3.751 5.570 9.230) 11.414 2.328 ( -8.530 8.812 15.953) 20.122 3.409 ( 3.635 -1.045 -18.167) 18.557 3.566 ( -3.149 4.674 -20.444) 21.207 3.725 ( -8.077 -4.859 5.610) 10.969 4.401 ( 0.896 24.941 -10.111) 26.928 4.960 ( -1.827 -20.927 2.668) 21.175 5.628 ( 3.068 0.032 6.054) 6.787 6.028 ( 3.231 -6.667 0.574) 7.430 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 4.365 1.660 6.580) 8.069 2.668 ( -6.117 4.232 14.359) 16.171 3.135 ( -1.281 -0.455 -22.709) 22.750 3.494 ( -5.398 1.661 -9.606) 11.143 3.778 ( -10.065 -2.962 -5.514) 11.853 4.574 ( 1.956 25.164 -6.407) 26.040 4.771 ( -3.860 -23.575 2.349) 24.004 5.651 ( 5.154 -0.119 6.336) 8.169 5.955 ( 4.150 -2.133 2.782) 5.432 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 0.000 4.611 9.835) 10.862 2.336 ( -0.000 10.751 17.315) 20.381 3.048 ( -0.000 5.903 -31.969) 32.510 3.359 ( 0.000 1.932 -12.788) 12.933 3.900 ( -0.000 -9.301 5.587) 10.850 4.028 ( 0.000 22.480 -3.894) 22.814 5.185 ( 0.000 -16.827 1.884) 16.932 5.674 ( -0.000 3.545 3.120) 4.723 6.125 ( 0.000 -7.425 -0.926) 7.483 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 4.032 2.149 7.040) 8.392 2.671 ( -10.086 4.714 14.198) 18.042 2.807 ( 0.134 7.187 -24.290) 25.331 3.301 ( -4.421 7.256 -10.420) 13.445 3.799 ( -0.776 -14.011 -0.449) 14.040 4.249 ( 1.273 24.925 -2.883) 25.124 5.007 ( -1.851 -20.418 1.457) 20.553 5.727 ( 3.456 3.718 2.690) 5.745 6.047 ( 1.312 -4.985 0.940) 5.240 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 5.916 0.426 3.626) 6.952 2.654 ( 3.878 4.799 -12.476) 13.918 2.952 ( -19.830 -4.638 6.712) 21.443 3.395 ( -3.622 11.685 -0.915) 12.267 3.626 ( -2.940 -11.772 -6.321) 13.681 4.486 ( 2.074 25.542 -1.766) 25.687 4.807 ( -3.834 -23.334 0.843) 23.662 5.739 ( 6.005 3.332 1.771) 7.093 6.008 ( 1.096 -2.136 1.486) 2.824 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 7.538 -1.105 0.000) 7.619 2.512 ( 11.353 -3.797 0.000) 11.971 3.188 ( -28.026 -6.565 -0.000) 28.784 3.481 ( -7.574 -9.405 0.000) 12.075 3.602 ( 1.226 14.900 -0.000) 14.950 4.597 ( -6.453 -25.239 0.000) 26.051 4.727 ( 2.452 23.984 -0.000) 24.109 5.707 ( 6.878 1.945 0.000) 7.147 6.005 ( 0.709 1.815 -0.000) 1.948 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 0.000 1.935 4.583) 4.975 2.488 ( -0.000 8.047 -14.767) 16.817 2.711 ( -0.000 9.793 15.932) 18.701 3.057 ( 0.000 3.469 -14.420) 14.832 3.785 ( 0.000 16.572 -4.791) 17.251 4.148 ( -0.000 -6.991 4.337) 8.227 5.214 ( 0.000 -16.579 0.667) 16.593 5.716 ( -0.000 4.816 0.801) 4.882 6.112 ( 0.000 -4.737 -0.229) 4.743 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( 3.958 1.174 0.000) 4.129 2.506 ( -0.835 8.358 -0.000) 8.400 2.898 ( -10.936 -7.194 -0.000) 13.090 3.121 ( -4.444 20.617 -0.000) 21.090 3.773 ( 1.401 -12.418 0.000) 12.497 4.231 ( 1.626 20.176 -0.000) 20.241 5.023 ( -1.834 -20.220 0.000) 20.303 5.755 ( 3.569 4.831 -0.000) 6.006 6.059 ( 0.524 -4.088 0.000) 4.122 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.10e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( -0.000 0.392 3.783) 3.803 2.636 ( -0.000 0.925 -6.547) 6.612 2.759 ( -0.000 1.656 -1.571) 2.283 3.359 ( -0.000 19.756 -3.343) 20.037 3.589 ( 0.000 -20.267 -1.205) 20.303 4.509 ( 0.000 25.054 -1.681) 25.110 4.765 ( 0.000 -23.376 0.882) 23.393 5.805 ( 0.000 1.738 2.021) 2.666 6.021 ( 0.000 -2.030 0.579) 2.111 =================== 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 10.0 636.658 636.658 636.658 -0.000 0.000 0.000 3/19773 20.0 178.808 178.808 178.808 -0.000 0.000 0.000 3/19773 30.0 58.440 58.440 58.440 -0.000 0.000 0.000 3/19773 40.0 29.916 29.916 29.916 -0.000 0.000 0.000 3/19773 50.0 19.575 19.575 19.575 -0.000 0.000 0.000 3/19773 60.0 14.621 14.621 14.621 -0.000 0.000 0.000 3/19773 70.0 11.778 11.778 11.778 -0.000 0.000 0.000 3/19773 80.0 9.935 9.935 9.935 -0.000 0.000 0.000 3/19773 90.0 8.636 8.636 8.636 -0.000 0.000 0.000 3/19773 100.0 7.662 7.662 7.662 -0.000 0.000 0.000 3/19773 110.0 6.901 6.901 6.901 -0.000 0.000 0.000 3/19773 120.0 6.287 6.287 6.287 -0.000 0.000 0.000 3/19773 130.0 5.779 5.779 5.779 -0.000 0.000 0.000 3/19773 140.0 5.350 5.350 5.350 -0.000 0.000 0.000 3/19773 150.0 4.983 4.983 4.983 -0.000 0.000 0.000 3/19773 160.0 4.665 4.665 4.665 -0.000 0.000 0.000 3/19773 170.0 4.386 4.386 4.386 -0.000 0.000 0.000 3/19773 180.0 4.139 4.139 4.139 -0.000 0.000 0.000 3/19773 190.0 3.919 3.919 3.919 -0.000 0.000 0.000 3/19773 200.0 3.722 3.722 3.722 -0.000 0.000 0.000 3/19773 210.0 3.544 3.544 3.544 -0.000 0.000 0.000 3/19773 220.0 3.382 3.382 3.382 -0.000 0.000 0.000 3/19773 230.0 3.235 3.235 3.235 -0.000 0.000 0.000 3/19773 240.0 3.100 3.100 3.100 -0.000 0.000 0.000 3/19773 250.0 2.976 2.976 2.976 -0.000 0.000 0.000 3/19773 260.0 2.862 2.862 2.862 -0.000 0.000 0.000 3/19773 270.0 2.756 2.756 2.756 -0.000 0.000 0.000 3/19773 280.0 2.657 2.657 2.657 -0.000 0.000 0.000 3/19773 290.0 2.566 2.566 2.566 -0.000 0.000 0.000 3/19773 300.0 2.481 2.481 2.481 -0.000 0.000 0.000 3/19773 310.0 2.401 2.401 2.401 -0.000 0.000 0.000 3/19773 320.0 2.326 2.326 2.326 -0.000 0.000 0.000 3/19773 330.0 2.256 2.256 2.256 -0.000 0.000 0.000 3/19773 340.0 2.190 2.190 2.190 -0.000 0.000 0.000 3/19773 350.0 2.127 2.127 2.127 -0.000 0.000 0.000 3/19773 360.0 2.068 2.068 2.068 -0.000 0.000 0.000 3/19773 370.0 2.013 2.013 2.013 -0.000 0.000 0.000 3/19773 380.0 1.960 1.960 1.960 -0.000 0.000 0.000 3/19773 390.0 1.910 1.910 1.910 -0.000 0.000 0.000 3/19773 400.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/19773 410.0 1.817 1.817 1.817 -0.000 0.000 0.000 3/19773 420.0 1.774 1.774 1.774 -0.000 0.000 0.000 3/19773 430.0 1.733 1.733 1.733 -0.000 0.000 0.000 3/19773 440.0 1.694 1.694 1.694 -0.000 0.000 0.000 3/19773 450.0 1.656 1.656 1.656 -0.000 0.000 0.000 3/19773 460.0 1.620 1.620 1.620 -0.000 0.000 0.000 3/19773 470.0 1.586 1.586 1.586 -0.000 0.000 0.000 3/19773 480.0 1.553 1.553 1.553 -0.000 0.000 0.000 3/19773 490.0 1.521 1.521 1.521 -0.000 0.000 0.000 3/19773 500.0 1.491 1.491 1.491 -0.000 0.000 0.000 3/19773 510.0 1.462 1.462 1.462 -0.000 0.000 0.000 3/19773 520.0 1.434 1.434 1.434 -0.000 0.000 0.000 3/19773 530.0 1.407 1.407 1.407 -0.000 0.000 0.000 3/19773 540.0 1.381 1.381 1.381 -0.000 0.000 0.000 3/19773 550.0 1.356 1.356 1.356 -0.000 0.000 0.000 3/19773 560.0 1.332 1.332 1.332 -0.000 0.000 0.000 3/19773 570.0 1.309 1.309 1.309 -0.000 0.000 0.000 3/19773 580.0 1.286 1.286 1.286 -0.000 0.000 0.000 3/19773 590.0 1.264 1.264 1.264 -0.000 0.000 0.000 3/19773 600.0 1.243 1.243 1.243 -0.000 0.000 0.000 3/19773 610.0 1.223 1.223 1.223 -0.000 0.000 0.000 3/19773 620.0 1.203 1.203 1.203 -0.000 0.000 0.000 3/19773 630.0 1.184 1.184 1.184 -0.000 0.000 0.000 3/19773 640.0 1.166 1.166 1.166 -0.000 0.000 0.000 3/19773 650.0 1.148 1.148 1.148 -0.000 0.000 0.000 3/19773 660.0 1.131 1.131 1.131 -0.000 0.000 0.000 3/19773 670.0 1.114 1.114 1.114 -0.000 0.000 0.000 3/19773 680.0 1.098 1.098 1.098 -0.000 0.000 0.000 3/19773 690.0 1.082 1.082 1.082 -0.000 0.000 0.000 3/19773 700.0 1.066 1.066 1.066 -0.000 0.000 0.000 3/19773 710.0 1.051 1.051 1.051 -0.000 0.000 0.000 3/19773 720.0 1.037 1.037 1.037 -0.000 0.000 0.000 3/19773 730.0 1.023 1.023 1.023 -0.000 0.000 0.000 3/19773 740.0 1.009 1.009 1.009 -0.000 0.000 0.000 3/19773 750.0 0.995 0.995 0.995 -0.000 0.000 0.000 3/19773 760.0 0.982 0.982 0.982 -0.000 0.000 0.000 3/19773 770.0 0.970 0.970 0.970 -0.000 0.000 0.000 3/19773 780.0 0.957 0.957 0.957 -0.000 0.000 0.000 3/19773 790.0 0.945 0.945 0.945 -0.000 0.000 0.000 3/19773 800.0 0.933 0.933 0.933 -0.000 0.000 0.000 3/19773 810.0 0.922 0.922 0.922 -0.000 0.000 0.000 3/19773 820.0 0.911 0.911 0.911 -0.000 0.000 0.000 3/19773 830.0 0.900 0.900 0.900 -0.000 0.000 0.000 3/19773 840.0 0.889 0.889 0.889 -0.000 0.000 0.000 3/19773 850.0 0.879 0.879 0.879 -0.000 0.000 0.000 3/19773 860.0 0.868 0.868 0.868 -0.000 0.000 0.000 3/19773 870.0 0.858 0.858 0.858 -0.000 0.000 0.000 3/19773 880.0 0.849 0.849 0.849 -0.000 0.000 0.000 3/19773 890.0 0.839 0.839 0.839 -0.000 0.000 0.000 3/19773 900.0 0.830 0.830 0.830 -0.000 0.000 0.000 3/19773 910.0 0.821 0.821 0.821 -0.000 0.000 0.000 3/19773 920.0 0.812 0.812 0.812 -0.000 0.000 0.000 3/19773 930.0 0.803 0.803 0.803 -0.000 0.000 0.000 3/19773 940.0 0.795 0.795 0.795 -0.000 0.000 0.000 3/19773 950.0 0.786 0.786 0.786 -0.000 0.000 0.000 3/19773 960.0 0.778 0.778 0.778 -0.000 0.000 0.000 3/19773 970.0 0.770 0.770 0.770 -0.000 0.000 0.000 3/19773 980.0 0.762 0.762 0.762 -0.000 0.000 0.000 3/19773 990.0 0.755 0.755 0.755 -0.000 0.000 0.000 3/19773 1000.0 0.747 0.747 0.747 -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 05:21:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|