----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:53:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.993923989999999 3.993923989999999 b 3.993923989999999 0.000000000000000 3.993923989999999 c 3.993923989999999 3.993923989999999 0.000000000000000 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.987847979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.987847979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.987847979999999 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 3 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 *5 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 6 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 3 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 8 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 3 9 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 10 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 3 11 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 12 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.975695959999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.975695959999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.975695959999998 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 1 *33 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 2 34 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 2 35 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 2 36 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 2 37 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 2 38 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 2 39 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 2 40 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 2 41 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 3 42 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 3 43 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 3 44 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 3 45 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 3 46 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 3 47 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 3 48 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 3 49 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 2 50 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 2 51 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 2 52 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 2 53 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 2 54 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 2 55 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 2 56 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 2 57 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 3 58 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 3 59 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 3 60 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 3 61 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 3 62 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 3 63 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 3 64 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 3 65 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 2 66 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 2 67 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 2 68 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 2 69 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 2 70 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 2 71 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 2 72 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 2 73 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 3 74 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 3 75 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 3 76 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 3 77 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 3 78 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 3 79 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 3 80 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 3 81 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 2 82 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 2 83 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 2 84 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 2 85 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 2 86 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 2 87 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 2 88 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 2 89 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 3 90 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 3 91 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 3 92 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 3 93 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 3 94 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 3 95 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 3 96 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4182889 0.0000000 0.0000000 0.0000000 3.4182889 0.0000000 0.0000000 0.0000000 3.4182889 -------------------------- Born effective charges -------------------------- 1 Se -1.9481007 0.0000000 0.0000000 0.0000000 -1.9481007 0.0000000 0.0000000 0.0000000 -1.9481007 2 Rb 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 3 Rb 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 ---------------------------------------------------------------------------- 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: 0.026 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- 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 23:53:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:53:23]------------------------- 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 3.993923989999999 3.993923989999999 b 3.993923989999999 0.000000000000000 3.993923989999999 c 3.993923989999999 3.993923989999999 0.000000000000000 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.975695959999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.975695959999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.975695959999998 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 33 34 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 33 35 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 33 36 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 33 37 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 33 38 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 33 39 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 33 40 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 33 41 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 41 42 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 41 43 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 41 44 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 41 45 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 41 46 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 41 47 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 41 48 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 41 49 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 33 50 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 33 51 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 33 52 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 33 53 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 33 54 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 33 55 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 33 56 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 33 57 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 41 58 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 41 59 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 41 60 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 41 61 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 41 62 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 41 63 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 41 64 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 41 65 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 33 66 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 33 67 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 33 68 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 33 69 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 33 70 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 33 71 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 33 72 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 33 73 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 41 74 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 41 75 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 41 76 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 41 77 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 41 78 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 41 79 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 41 80 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 41 81 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 33 82 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 33 83 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 33 84 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 33 85 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 33 86 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 33 87 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 33 88 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 33 89 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 41 90 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 41 91 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 41 92 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 41 93 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 41 94 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 41 95 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 41 96 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4182889 0.0000000 0.0000000 0.0000000 3.4182889 0.0000000 0.0000000 0.0000000 3.4182889 -------------------------- Born effective charges -------------------------- 1 Se -1.9481007 0.0000000 0.0000000 0.0000000 -1.9481007 0.0000000 0.0000000 0.0000000 -1.9481007 2 Rb 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 3 Rb 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 23:53:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:53:25]------------------------- 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 3.993923989999999 3.993923989999999 b 3.993923989999999 0.000000000000000 3.993923989999999 c 3.993923989999999 3.993923989999999 0.000000000000000 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.975695959999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.975695959999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.975695959999998 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 33 34 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 33 35 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 33 36 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 33 37 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 33 38 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 33 39 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 33 40 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 33 41 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 41 42 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 41 43 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 41 44 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 41 45 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 41 46 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 41 47 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 41 48 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 41 49 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 33 50 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 33 51 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 33 52 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 33 53 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 33 54 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 33 55 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 33 56 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 33 57 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 41 58 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 41 59 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 41 60 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 41 61 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 41 62 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 41 63 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 41 64 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 41 65 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 33 66 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 33 67 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 33 68 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 33 69 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 33 70 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 33 71 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 33 72 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 33 73 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 41 74 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 41 75 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 41 76 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 41 77 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 41 78 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 41 79 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 41 80 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 41 81 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 33 82 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 33 83 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 33 84 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 33 85 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 33 86 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 33 87 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 33 88 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 33 89 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 41 90 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 41 91 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 41 92 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 41 93 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 41 94 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 41 95 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 41 96 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4182889 0.0000000 0.0000000 0.0000000 3.4182889 0.0000000 0.0000000 0.0000000 3.4182889 -------------------------- Born effective charges -------------------------- 1 Se -1.9481007 0.0000000 0.0000000 0.0000000 -1.9481007 0.0000000 0.0000000 0.0000000 -1.9481007 2 Rb 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 3 Rb 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 0.0000000 0.0000000 0.0000000 0.9740503 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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: 0.83, 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: 4.63e-04 1.10e-04 1.10e-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 2.346 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.014 ( 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: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( -8.617 8.617 8.617) 14.924 0.296 ( -8.617 8.617 8.617) 14.924 0.526 ( -15.380 15.380 15.380) 26.638 2.333 ( 0.769 -0.769 -0.769) 1.332 2.333 ( 0.769 -0.769 -0.769) 1.332 2.345 ( 0.076 -0.076 -0.076) 0.132 3.010 ( 0.205 -0.205 -0.205) 0.355 3.010 ( 0.205 -0.205 -0.205) 0.355 3.992 ( 2.041 -2.041 -2.041) 3.536 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -8.196 8.196 8.196) 14.196 0.584 ( -8.196 8.196 8.196) 14.196 1.048 ( -15.141 15.141 15.141) 26.225 2.295 ( 1.457 -1.457 -1.457) 2.524 2.295 ( 1.457 -1.457 -1.457) 2.524 2.339 ( 0.322 -0.322 -0.322) 0.558 3.002 ( 0.291 -0.291 -0.291) 0.505 3.002 ( 0.291 -0.291 -0.291) 0.505 3.889 ( 4.046 -4.046 -4.046) 7.008 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -7.041 7.041 7.041) 12.195 0.847 ( -7.041 7.041 7.041) 12.195 1.554 ( -14.416 14.416 14.416) 24.968 2.236 ( 1.943 -1.943 -1.943) 3.365 2.236 ( 1.943 -1.943 -1.943) 3.365 2.323 ( 0.613 -0.613 -0.613) 1.062 2.990 ( 0.391 -0.391 -0.391) 0.678 2.990 ( 0.391 -0.391 -0.391) 0.678 3.716 ( 6.089 -6.089 -6.089) 10.546 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -4.982 4.982 4.982) 8.630 1.055 ( -4.982 4.982 4.982) 8.630 2.018 ( -12.270 12.270 12.270) 21.253 2.168 ( 1.928 -1.928 -1.928) 3.340 2.168 ( 1.928 -1.928 -1.928) 3.340 2.304 ( 0.172 -0.172 -0.172) 0.298 2.975 ( 0.456 -0.456 -0.456) 0.789 2.975 ( 0.456 -0.456 -0.456) 0.789 3.477 ( 7.707 -7.707 -7.707) 13.349 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -1.876 1.876 1.876) 3.249 1.175 ( -1.876 1.876 1.876) 3.249 2.116 ( 0.888 -0.888 -0.888) 1.538 2.116 ( 0.888 -0.888 -0.888) 1.538 2.248 ( -0.663 0.663 0.663) 1.149 2.421 ( -6.235 6.235 6.235) 10.799 2.963 ( 0.220 -0.220 -0.220) 0.381 2.963 ( 0.220 -0.220 -0.220) 0.381 3.228 ( 5.524 -5.524 -5.524) 9.568 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 -0.000 13.509) 13.509 0.304 ( 0.000 -0.000 13.509) 13.509 0.646 ( 0.000 -0.000 28.138) 28.138 2.291 ( -0.000 0.000 -4.789) 4.789 2.343 ( -0.000 0.000 -0.443) 0.443 2.343 ( -0.000 0.000 -0.443) 0.443 3.004 ( -0.000 0.000 -0.796) 0.796 3.004 ( -0.000 0.000 -0.796) 0.796 4.003 ( -0.000 0.000 -2.191) 2.191 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -5.110 5.110 11.861) 13.890 0.557 ( -6.902 6.902 12.420) 15.796 1.030 ( -6.076 6.076 25.051) 26.484 2.226 ( -0.269 0.269 -6.957) 6.968 2.323 ( 0.994 -0.994 -1.052) 1.755 2.349 ( -0.734 0.734 -0.632) 1.215 2.995 ( -0.017 0.017 -0.751) 0.751 2.996 ( -0.125 0.125 -0.967) 0.983 3.932 ( 3.186 -3.186 -3.478) 5.691 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -5.864 5.864 9.994) 12.986 0.851 ( -5.810 5.810 12.864) 15.264 1.468 ( -9.335 9.335 20.306) 24.220 2.148 ( -0.761 0.761 -8.639) 8.706 2.275 ( 1.758 -1.758 -1.844) 3.095 2.354 ( -0.023 0.023 0.003) 0.033 2.986 ( -0.003 0.003 -1.056) 1.056 2.988 ( 0.067 -0.067 -0.427) 0.438 3.784 ( 5.444 -5.444 -5.200) 9.291 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -4.782 4.782 8.260) 10.675 1.098 ( -2.804 2.804 12.684) 13.289 1.894 ( -9.909 9.909 13.193) 19.247 2.077 ( -2.169 2.169 -7.265) 7.886 2.204 ( 2.098 -2.098 -2.740) 4.039 2.351 ( 0.811 -0.811 1.298) 1.732 2.974 ( 0.037 -0.037 -0.862) 0.863 2.980 ( 0.347 -0.347 -0.081) 0.497 3.567 ( 7.448 -7.448 -6.898) 12.591 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -2.245 2.245 6.443) 7.182 1.252 ( 1.031 -1.031 10.254) 10.357 1.988 ( -3.180 3.180 -8.747) 9.835 2.125 ( 1.427 -1.427 -3.376) 3.934 2.283 ( -5.929 5.929 7.899) 11.520 2.364 ( -1.129 1.129 4.066) 4.368 2.972 ( 0.475 -0.475 0.331) 0.748 2.975 ( -0.414 0.414 1.167) 1.305 3.304 ( 7.733 -7.733 -7.377) 13.192 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 1.812 -1.812 3.978) 4.732 1.273 ( 4.846 -4.846 5.235) 8.624 1.990 ( -4.567 4.567 -6.171) 8.932 2.078 ( -0.768 0.768 -2.959) 3.153 2.344 ( 1.803 -1.803 5.208) 5.799 2.445 ( 1.524 -1.524 -3.916) 4.470 2.970 ( 0.229 -0.229 0.781) 0.845 3.004 ( 2.519 -2.519 2.204) 4.189 3.162 ( -3.542 3.542 0.884) 5.086 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 7.409 -7.409 0.699) 10.502 1.175 ( 5.960 -5.960 0.980) 8.485 2.031 ( -2.537 2.537 -5.200) 6.318 2.097 ( -2.972 2.972 -1.632) 4.508 2.209 ( 8.867 -8.867 -7.691) 14.710 2.369 ( 1.552 -1.552 5.014) 5.474 2.968 ( 0.323 -0.323 -0.496) 0.675 2.979 ( -0.102 0.102 0.956) 0.967 3.384 ( -8.162 8.162 7.178) 13.593 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 9.162 -9.162 -1.939) 13.101 1.003 ( 8.707 -8.707 -1.205) 12.373 1.749 ( 14.119 -14.119 -9.629) 22.169 2.155 ( -3.914 3.914 -2.163) 5.943 2.162 ( -3.582 3.582 -0.634) 5.105 2.388 ( 1.643 -1.643 4.504) 5.068 2.968 ( -0.774 0.774 -0.917) 1.428 2.993 ( -0.213 0.213 0.730) 0.790 3.635 ( -7.112 7.112 5.595) 11.509 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 10.355 -10.355 -3.001) 14.948 0.766 ( 10.302 -10.302 -1.801) 14.680 1.301 ( 16.690 -16.690 -6.493) 24.480 2.223 ( -3.605 3.605 -1.429) 5.295 2.235 ( -3.113 3.113 -0.160) 4.405 2.393 ( 1.548 -1.548 2.525) 3.341 2.978 ( -0.935 0.935 -0.769) 1.529 3.004 ( -0.195 0.195 0.361) 0.454 3.826 ( -5.342 5.342 2.976) 8.120 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 10.557 -10.557 0.000) 14.930 0.508 ( 11.035 -11.035 0.000) 15.606 0.860 ( 18.256 -18.256 0.000) 25.818 2.285 ( -2.608 2.608 0.000) 3.688 2.295 ( -2.197 2.197 0.000) 3.107 2.375 ( 1.207 -1.207 0.000) 1.707 2.993 ( -0.820 0.820 0.000) 1.160 3.010 ( -0.174 0.174 0.000) 0.246 3.945 ( -3.586 3.586 0.000) 5.072 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 -0.000 13.976) 13.976 0.617 ( 0.000 -0.000 13.976) 13.976 1.275 ( 0.000 -0.000 26.956) 26.956 2.133 ( -0.000 0.000 -8.938) 8.938 2.315 ( -0.000 0.000 -2.265) 2.265 2.315 ( -0.000 0.000 -2.265) 2.265 2.987 ( -0.000 0.000 -0.489) 0.489 2.987 ( -0.000 0.000 -0.489) 0.489 3.926 ( -0.000 0.000 -4.634) 4.634 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -2.795 2.795 13.214) 13.793 0.854 ( -6.021 6.021 13.511) 15.970 1.602 ( -2.415 2.415 24.711) 24.946 2.026 ( -0.390 0.390 -10.366) 10.380 2.272 ( 0.781 -0.781 -3.605) 3.771 2.306 ( -1.873 1.873 -3.277) 4.214 2.981 ( 0.235 -0.235 -0.153) 0.366 2.985 ( -0.058 0.058 0.038) 0.090 3.826 ( 3.345 -3.345 -5.909) 7.570 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -3.314 3.314 11.709) 12.612 1.152 ( -5.917 5.917 13.215) 15.642 1.889 ( -0.966 0.966 0.081) 1.368 1.964 ( -4.255 4.255 9.031) 10.852 2.199 ( 1.347 -1.347 -4.924) 5.280 2.322 ( -2.568 2.568 -2.891) 4.641 2.972 ( 0.431 -0.431 0.089) 0.616 2.988 ( 0.124 -0.124 0.441) 0.474 3.644 ( 5.966 -5.966 -7.213) 11.101 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -2.180 2.180 10.192) 10.648 1.389 ( -1.513 1.513 11.922) 12.113 1.817 ( -2.286 2.286 -9.884) 10.400 2.104 ( 1.372 -1.372 -6.059) 6.362 2.250 ( -4.881 4.881 12.761) 14.508 2.361 ( -2.780 2.780 -0.236) 3.938 2.973 ( -0.369 0.369 0.991) 1.120 2.988 ( 0.397 -0.397 0.680) 0.882 3.398 ( 7.705 -7.705 -7.982) 13.507 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.923 -0.923 8.133) 8.237 1.454 ( 4.336 -4.336 5.055) 7.947 1.819 ( -4.932 4.932 -3.990) 8.035 2.015 ( -0.208 0.208 -6.058) 6.065 2.384 ( -0.899 0.899 2.400) 2.716 2.457 ( -0.662 0.662 3.141) 3.278 2.987 ( 0.406 -0.406 0.868) 1.041 3.047 ( -4.095 4.095 4.551) 7.365 3.142 ( 6.343 -6.343 -6.750) 11.226 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 5.509 -5.509 4.220) 8.860 1.350 ( 6.855 -6.855 0.693) 9.719 1.912 ( -4.462 4.462 -0.048) 6.310 1.997 ( -3.136 3.136 -3.575) 5.697 2.315 ( 7.370 -7.370 -5.621) 11.842 2.458 ( 1.226 -1.226 4.062) 4.417 2.984 ( 2.397 -2.397 -2.486) 4.204 2.991 ( 0.172 -0.172 0.858) 0.891 3.264 ( -8.426 8.426 5.272) 13.031 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 8.964 -8.964 -0.063) 12.677 1.200 ( 8.523 -8.523 0.841) 12.082 1.960 ( 7.854 -7.854 -0.578) 11.122 2.059 ( 0.687 -0.687 -4.566) 4.668 2.061 ( -4.316 4.316 -1.033) 6.190 2.469 ( 1.585 -1.585 2.734) 3.536 2.945 ( -0.119 0.119 -0.955) 0.970 2.997 ( -0.028 0.028 0.497) 0.499 3.510 ( -8.370 8.370 3.149) 12.249 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 10.705 -10.705 0.000) 15.139 0.990 ( 9.946 -9.946 0.000) 14.066 1.633 ( 15.367 -15.367 0.000) 21.733 2.126 ( -4.117 4.117 0.000) 5.823 2.153 ( -3.967 3.967 0.000) 5.611 2.446 ( 1.757 -1.757 0.000) 2.484 2.952 ( -0.812 0.812 0.000) 1.148 3.002 ( -0.131 0.131 0.000) 0.186 3.704 ( -6.983 6.983 0.000) 9.876 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 -0.000 14.076) 14.076 0.937 ( 0.000 -0.000 14.076) 14.076 1.867 ( 0.000 -0.000 24.868) 24.868 1.897 ( -0.000 0.000 -11.391) 11.391 2.230 ( -0.000 0.000 -5.305) 5.305 2.230 ( -0.000 0.000 -5.305) 5.305 2.988 ( 0.000 -0.000 0.616) 0.616 2.988 ( 0.000 -0.000 0.616) 0.616 3.789 ( -0.000 0.000 -7.484) 7.484 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -1.519 1.519 13.353) 13.525 1.162 ( -5.256 5.256 13.267) 15.208 1.771 ( -0.427 0.427 -11.384) 11.400 2.141 ( -0.256 0.256 21.307) 21.310 2.154 ( 0.601 -0.601 -6.746) 6.799 2.199 ( -2.972 2.972 -5.050) 6.570 2.992 ( 0.500 -0.500 0.948) 1.182 2.997 ( 0.040 -0.040 0.913) 0.915 3.659 ( 3.137 -3.137 -8.874) 9.921 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -1.727 1.727 12.180) 12.422 1.434 ( -5.325 5.325 11.023) 13.350 1.664 ( -1.204 1.204 -9.957) 10.101 2.050 ( 1.059 -1.059 -8.038) 8.176 2.229 ( -5.639 5.639 -4.820) 9.318 2.378 ( 0.162 -0.162 17.820) 17.821 2.990 ( 0.566 -0.566 1.239) 1.475 3.004 ( 0.256 -0.256 0.857) 0.931 3.451 ( 5.515 -5.515 -9.718) 12.460 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.187 0.187 10.867) 10.870 1.531 ( 1.106 -1.106 -3.029) 3.409 1.695 ( -5.100 5.100 3.024) 7.821 1.932 ( 0.422 -0.422 -8.775) 8.795 2.336 ( -6.106 6.106 -0.865) 8.679 2.523 ( 1.896 -1.896 10.028) 10.380 3.005 ( 0.389 -0.389 0.678) 0.873 3.011 ( -1.423 1.423 1.983) 2.826 3.208 ( 6.032 -6.032 -8.389) 11.965 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 2.885 -2.885 -2.190) 4.631 1.513 ( 4.685 -4.685 5.865) 8.849 1.831 ( -4.038 4.038 2.137) 6.097 1.874 ( -3.267 3.267 -5.143) 6.914 2.429 ( 1.977 -1.977 1.486) 3.167 2.503 ( 2.418 -2.418 0.981) 3.558 3.004 ( 0.299 -0.299 0.433) 0.604 3.011 ( 3.053 -3.053 -3.663) 5.663 3.139 ( -5.863 5.863 2.402) 8.632 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 5.902 -5.902 0.000) 8.346 1.393 ( 7.588 -7.588 0.000) 10.731 1.935 ( -4.071 4.071 0.000) 5.757 1.949 ( -4.772 4.772 0.000) 6.749 2.237 ( 11.034 -11.034 0.000) 15.604 2.511 ( 0.434 -0.434 0.000) 0.613 2.947 ( 1.025 -1.025 0.000) 1.450 3.001 ( 0.133 -0.133 0.000) 0.187 3.330 ( -8.704 8.704 0.000) 12.309 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 -0.000 13.277) 13.277 1.251 ( 0.000 -0.000 13.277) 13.277 1.640 ( -0.000 0.000 -10.431) 10.431 2.076 ( -0.000 0.000 -8.001) 8.001 2.076 ( -0.000 0.000 -8.001) 8.001 2.399 ( 0.000 -0.000 21.709) 21.709 3.010 ( 0.000 -0.000 1.078) 1.078 3.010 ( 0.000 -0.000 1.078) 1.078 3.583 ( -0.000 0.000 -10.597) 10.597 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.985 0.985 12.186) 12.266 1.446 ( -3.929 3.929 11.192) 12.495 1.540 ( -0.590 0.590 -7.985) 8.029 1.973 ( 0.684 -0.684 -8.890) 8.943 2.033 ( -4.479 4.479 -7.710) 9.979 2.616 ( 1.519 -1.519 18.607) 18.730 3.016 ( 0.422 -0.422 1.030) 1.191 3.019 ( 0.170 -0.170 0.834) 0.868 3.423 ( 2.696 -2.696 -11.582) 12.194 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -0.585 0.585 -4.159) 4.241 1.569 ( -1.394 1.394 11.066) 11.240 1.644 ( -4.118 4.118 5.304) 7.877 1.843 ( 1.360 -1.360 -9.696) 9.885 2.124 ( -9.070 9.070 -3.387) 13.266 2.730 ( 4.157 -4.157 11.463) 12.883 3.020 ( 0.351 -0.351 0.407) 0.642 3.022 ( 0.107 -0.107 1.734) 1.740 3.217 ( 4.042 -4.042 -9.747) 11.300 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.151 -0.151 0.000) 0.214 1.672 ( 4.614 -4.614 0.000) 6.525 1.741 ( -4.054 4.054 0.000) 5.733 1.758 ( -3.769 3.769 0.000) 5.330 2.325 ( -8.625 8.625 0.000) 12.197 2.663 ( 7.048 -7.048 0.000) 9.967 3.014 ( 0.375 -0.375 0.000) 0.531 3.060 ( -2.059 2.059 0.000) 2.912 3.062 ( 3.657 -3.657 0.000) 5.171 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -0.000 0.000 -4.458) 4.458 1.523 ( 0.000 -0.000 9.549) 9.549 1.523 ( 0.000 -0.000 9.549) 9.549 1.884 ( -0.000 0.000 -7.790) 7.790 1.884 ( -0.000 0.000 -7.790) 7.790 2.835 ( 0.000 -0.000 15.258) 15.258 3.029 ( 0.000 -0.000 0.500) 0.500 3.029 ( 0.000 -0.000 0.500) 0.500 3.318 ( -0.000 0.000 -11.429) 11.429 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -0.520 0.520 0.000) 0.735 1.606 ( -1.628 1.628 0.000) 2.303 1.612 ( -2.069 2.069 0.000) 2.926 1.812 ( 1.539 -1.539 0.000) 2.176 1.908 ( -6.540 6.540 0.000) 9.248 2.901 ( 3.176 -3.176 0.000) 4.492 3.029 ( 0.226 -0.226 0.000) 0.319 3.036 ( -0.201 0.201 0.000) 0.285 3.211 ( 2.072 -2.072 0.000) 2.930 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 8.244 12.844) 15.262 0.759 ( 0.000 10.049 11.657) 15.391 1.359 ( 0.000 7.839 23.604) 24.872 2.137 ( -0.000 0.224 -8.685) 8.688 2.273 ( -0.000 -3.777 -1.659) 4.125 2.372 ( 0.000 3.949 -1.609) 4.264 2.975 ( -0.000 -0.954 -0.637) 1.147 2.997 ( 0.000 0.588 -0.570) 0.819 3.852 ( -0.000 -5.663 -4.837) 7.448 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.342 8.964 10.911) 14.125 1.026 ( -3.250 7.790 12.354) 14.962 1.726 ( -3.886 8.650 19.485) 21.669 2.040 ( -0.982 0.687 -9.737) 9.810 2.205 ( -0.636 -4.869 -2.096) 5.339 2.392 ( 1.521 4.452 -1.839) 5.052 2.960 ( -0.600 -1.058 -0.456) 1.299 2.996 ( 0.493 0.358 -0.072) 0.614 3.695 ( 3.170 -7.523 -6.406) 10.377 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.905 7.703 8.845) 11.764 1.260 ( -0.983 3.604 12.207) 12.766 1.923 ( -1.451 1.339 -8.050) 8.288 2.087 ( -4.508 2.126 5.983) 7.787 2.153 ( -3.266 1.430 3.550) 5.032 2.398 ( 2.384 3.517 -1.014) 4.368 2.958 ( -0.992 -0.103 0.073) 1.000 2.992 ( 0.968 0.053 0.481) 1.082 3.468 ( 5.770 -8.945 -7.681) 13.126 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 3.347 4.008 6.801) 8.574 1.389 ( 3.592 -0.081 8.965) 9.658 1.866 ( -4.451 0.940 -8.266) 9.435 2.053 ( -1.539 -2.686 -2.531) 3.998 2.387 ( -2.236 5.934 4.586) 7.826 2.399 ( -0.076 0.199 1.724) 1.737 2.988 ( 1.186 -0.024 0.961) 1.527 3.007 ( -2.372 3.443 3.324) 5.341 3.207 ( 5.918 -8.266 -7.330) 12.534 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 6.308 12.922) 14.379 1.041 ( 0.000 7.847 12.946) 15.139 1.892 ( 0.000 2.651 22.714) 22.868 1.905 ( -0.000 0.689 -11.223) 11.245 2.206 ( -0.000 -2.215 -4.256) 4.798 2.296 ( 0.000 5.239 -5.101) 7.312 2.971 ( -0.000 -1.323 0.334) 1.365 2.996 ( 0.000 0.574 0.599) 0.829 3.716 ( -0.000 -6.062 -7.305) 9.492 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 1.581 6.063 11.323) 12.941 1.309 ( -4.337 6.422 12.215) 14.466 1.789 ( -0.344 1.089 -10.983) 11.042 2.124 ( 0.870 -2.210 -2.932) 3.773 2.174 ( -2.261 2.998 16.214) 16.643 2.309 ( -1.232 6.061 -4.927) 7.908 2.961 ( -0.415 -1.370 0.510) 1.519 3.008 ( 0.760 0.510 1.093) 1.426 3.526 ( 3.062 -8.032 -8.497) 12.087 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 1.676 4.277 9.874) 10.891 1.508 ( -0.043 0.724 7.934) 7.967 1.709 ( -3.166 2.367 -7.707) 8.662 2.035 ( 1.660 -0.886 -5.086) 5.423 2.347 ( -3.688 4.140 -2.988) 6.298 2.404 ( -1.198 2.590 11.654) 11.999 2.976 ( -1.997 0.883 1.324) 2.554 3.015 ( 1.372 0.416 1.364) 1.979 3.283 ( 5.005 -8.664 -8.470) 13.110 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 5.796 -1.873 5.409) 8.146 1.499 ( 4.325 -0.132 1.291) 4.515 1.746 ( -6.955 -0.475 -1.506) 7.132 1.983 ( 0.469 3.564 -2.919) 4.631 2.398 ( -3.049 -0.097 -0.115) 3.053 2.477 ( 3.516 -2.972 2.424) 5.203 3.013 ( 1.681 0.633 1.007) 2.059 3.052 ( 2.017 -4.209 -5.305) 7.066 3.103 ( -4.495 4.732 3.586) 7.447 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 7.373 -5.773 0.712) 9.392 1.422 ( 10.192 -3.731 0.635) 10.872 1.818 ( -10.155 -1.355 -0.520) 10.258 2.033 ( -0.841 6.031 -0.012) 6.090 2.289 ( 11.773 -6.693 -3.111) 13.895 2.442 ( -3.746 -4.869 1.287) 6.276 2.955 ( 0.938 -1.206 -1.490) 2.134 3.011 ( 1.370 0.354 0.621) 1.545 3.320 ( -8.302 9.352 2.936) 12.845 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 10.016 -7.699 -0.000) 12.633 1.227 ( 11.153 -7.641 -0.000) 13.519 1.924 ( -10.601 -0.848 0.000) 10.635 2.011 ( 16.998 -8.018 -0.000) 18.795 2.118 ( -1.740 5.751 -0.000) 6.008 2.430 ( -3.297 -5.658 0.000) 6.549 2.943 ( 0.058 0.715 -0.000) 0.718 3.005 ( 0.691 -0.000 -0.000) 0.691 3.537 ( -7.793 9.031 -0.000) 11.929 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 3.797 11.773) 12.370 1.338 ( 0.000 6.764 12.884) 14.552 1.652 ( -0.000 0.945 -10.346) 10.389 2.081 ( -0.000 0.193 -6.574) 6.577 2.140 ( -0.000 5.199 -7.935) 9.486 2.385 ( 0.000 -0.747 19.907) 19.921 2.986 ( -0.000 -1.804 0.834) 1.988 3.020 ( 0.000 0.741 1.238) 1.442 3.516 ( -0.000 -5.649 -10.205) 11.664 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -0.393 2.422 9.577) 9.886 1.547 ( 0.836 2.262 -1.240) 2.712 1.587 ( -3.080 5.054 3.961) 7.122 1.990 ( 3.907 1.723 -7.227) 8.394 2.164 ( -7.223 6.297 -6.221) 11.425 2.567 ( 1.393 -2.015 15.397) 15.590 2.977 ( -0.900 -1.643 0.750) 2.018 3.037 ( 1.063 0.863 1.219) 1.833 3.309 ( 2.421 -7.012 -10.384) 12.762 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 1.091 0.511 -3.602) 3.798 1.585 ( -2.229 0.303 7.586) 7.913 1.715 ( 1.674 0.598 2.908) 3.408 1.902 ( 2.720 5.869 -5.462) 8.467 2.289 ( -10.390 3.968 -1.608) 11.237 2.627 ( 5.538 -4.327 6.787) 9.771 3.005 ( -2.459 1.347 1.120) 3.019 3.043 ( 1.213 0.315 0.773) 1.472 3.101 ( 2.025 -5.041 -6.337) 8.347 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 3.365 -1.483 -0.000) 3.677 1.596 ( 10.402 -2.936 -0.000) 10.809 1.716 ( -9.611 -1.600 0.000) 9.743 1.951 ( 0.294 7.549 -0.000) 7.555 2.398 ( -6.109 -2.472 0.000) 6.590 2.506 ( 8.168 -6.024 -0.000) 10.149 2.980 ( 1.558 -2.942 0.000) 3.329 3.026 ( 1.832 1.018 -0.000) 2.096 3.151 ( -7.048 6.663 0.000) 9.699 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -0.000 1.047 -4.386) 4.509 1.531 ( -0.000 0.308 7.228) 7.234 1.610 ( -0.000 6.859 9.971) 12.102 1.929 ( 0.000 3.606 -5.556) 6.623 1.942 ( -0.000 4.808 -8.354) 9.639 2.785 ( -0.000 -3.751 13.652) 14.158 3.001 ( 0.000 -2.116 0.409) 2.155 3.045 ( -0.000 1.041 1.006) 1.448 3.265 ( 0.000 -4.540 -10.696) 11.620 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -0.138 1.311 -0.000) 1.318 1.587 ( -4.124 -1.380 0.000) 4.349 1.771 ( 0.484 8.903 -0.000) 8.916 1.828 ( 9.110 2.192 -0.000) 9.370 2.075 ( -11.882 6.901 0.000) 13.740 2.796 ( 3.958 -5.304 0.000) 6.618 2.991 ( -1.806 -1.608 0.000) 2.418 3.060 ( 0.914 0.831 -0.000) 1.235 3.125 ( 1.515 -5.101 0.000) 5.321 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -0.000 3.556 7.848) 8.617 1.498 ( -0.000 6.094 12.475) 13.884 1.680 ( -0.000 1.470 -10.082) 10.188 2.064 ( 0.000 -2.338 -2.849) 3.685 2.282 ( 0.000 6.441 -6.015) 8.813 2.400 ( -0.000 2.772 13.435) 13.718 2.952 ( 0.000 -0.542 0.531) 0.759 3.034 ( 0.000 0.302 1.618) 1.646 3.343 ( 0.000 -8.970 -9.268) 12.898 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -2.249 0.806 4.640) 5.219 1.578 ( 3.046 0.893 -4.762) 5.723 1.690 ( 0.842 2.860 7.896) 8.440 2.004 ( 1.100 -1.737 -1.640) 2.630 2.284 ( -4.366 3.596 -7.731) 9.579 2.556 ( 2.324 1.454 9.750) 10.128 2.981 ( -2.791 2.480 1.071) 3.884 3.049 ( 0.922 0.033 1.603) 1.850 3.134 ( 1.768 -7.232 -7.808) 10.789 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -0.000 1.636 -4.340) 4.638 1.526 ( -0.000 -0.718 3.430) 3.505 1.780 ( -0.000 6.679 11.622) 13.404 2.005 ( -0.000 1.625 -1.808) 2.431 2.075 ( 0.000 5.953 -10.116) 11.737 2.701 ( -0.000 -2.764 10.315) 10.679 2.962 ( 0.000 -0.472 0.279) 0.548 3.064 ( 0.000 0.539 0.813) 0.976 3.130 ( 0.000 -6.660 -8.263) 10.613 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.806 1.469 -0.000) 1.676 1.549 ( -3.994 -1.837 0.000) 4.396 1.863 ( 12.770 -0.321 -0.000) 12.774 1.956 ( 0.098 5.995 -0.000) 5.996 2.160 ( -12.553 -0.304 0.000) 12.557 2.696 ( 6.166 -2.628 -0.000) 6.703 3.003 ( -4.615 3.351 0.000) 5.703 3.007 ( 0.681 -4.324 0.000) 4.377 3.070 ( 0.867 0.102 -0.000) 0.873 =================== 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 10.0 310.939 310.939 310.939 0.000 -0.000 0.000 3/11979 20.0 54.493 54.493 54.493 -0.000 -0.000 0.000 3/11979 30.0 24.827 24.827 24.827 -0.000 -0.000 0.000 3/11979 40.0 16.212 16.212 16.212 -0.000 -0.000 0.000 3/11979 50.0 12.229 12.229 12.229 -0.000 -0.000 0.000 3/11979 60.0 9.907 9.907 9.907 -0.000 -0.000 0.000 3/11979 70.0 8.365 8.365 8.365 -0.000 -0.000 0.000 3/11979 80.0 7.258 7.258 7.258 -0.000 -0.000 0.000 3/11979 90.0 6.419 6.419 6.419 -0.000 -0.000 0.000 3/11979 100.0 5.760 5.760 5.760 -0.000 -0.000 0.000 3/11979 110.0 5.226 5.226 5.226 -0.000 -0.000 0.000 3/11979 120.0 4.785 4.785 4.785 -0.000 -0.000 0.000 3/11979 130.0 4.414 4.414 4.414 -0.000 -0.000 0.000 3/11979 140.0 4.097 4.097 4.097 -0.000 -0.000 0.000 3/11979 150.0 3.823 3.823 3.823 -0.000 -0.000 0.000 3/11979 160.0 3.584 3.584 3.584 -0.000 -0.000 0.000 3/11979 170.0 3.373 3.373 3.373 -0.000 -0.000 0.000 3/11979 180.0 3.186 3.186 3.186 -0.000 -0.000 0.000 3/11979 190.0 3.019 3.019 3.019 -0.000 -0.000 0.000 3/11979 200.0 2.868 2.868 2.868 -0.000 -0.000 0.000 3/11979 210.0 2.732 2.732 2.732 -0.000 -0.000 0.000 3/11979 220.0 2.608 2.608 2.608 -0.000 -0.000 0.000 3/11979 230.0 2.495 2.495 2.495 -0.000 -0.000 0.000 3/11979 240.0 2.392 2.392 2.392 -0.000 -0.000 0.000 3/11979 250.0 2.297 2.297 2.297 -0.000 -0.000 0.000 3/11979 260.0 2.209 2.209 2.209 -0.000 -0.000 0.000 3/11979 270.0 2.127 2.127 2.127 -0.000 -0.000 0.000 3/11979 280.0 2.052 2.052 2.052 -0.000 -0.000 0.000 3/11979 290.0 1.981 1.981 1.981 -0.000 -0.000 0.000 3/11979 300.0 1.916 1.916 1.916 -0.000 -0.000 0.000 3/11979 310.0 1.854 1.854 1.854 -0.000 -0.000 0.000 3/11979 320.0 1.797 1.797 1.797 -0.000 -0.000 0.000 3/11979 330.0 1.742 1.742 1.742 -0.000 -0.000 0.000 3/11979 340.0 1.691 1.691 1.691 -0.000 -0.000 0.000 3/11979 350.0 1.643 1.643 1.643 -0.000 -0.000 0.000 3/11979 360.0 1.598 1.598 1.598 -0.000 -0.000 0.000 3/11979 370.0 1.555 1.555 1.555 -0.000 -0.000 0.000 3/11979 380.0 1.514 1.514 1.514 -0.000 -0.000 0.000 3/11979 390.0 1.476 1.476 1.476 -0.000 -0.000 0.000 3/11979 400.0 1.439 1.439 1.439 -0.000 -0.000 0.000 3/11979 410.0 1.404 1.404 1.404 -0.000 -0.000 0.000 3/11979 420.0 1.371 1.371 1.371 -0.000 -0.000 0.000 3/11979 430.0 1.339 1.339 1.339 -0.000 -0.000 0.000 3/11979 440.0 1.309 1.309 1.309 -0.000 -0.000 0.000 3/11979 450.0 1.280 1.280 1.280 -0.000 -0.000 0.000 3/11979 460.0 1.252 1.252 1.252 -0.000 -0.000 0.000 3/11979 470.0 1.226 1.226 1.226 -0.000 -0.000 0.000 3/11979 480.0 1.200 1.200 1.200 -0.000 -0.000 0.000 3/11979 490.0 1.176 1.176 1.176 -0.000 -0.000 0.000 3/11979 500.0 1.152 1.152 1.152 -0.000 -0.000 0.000 3/11979 510.0 1.130 1.130 1.130 -0.000 -0.000 0.000 3/11979 520.0 1.108 1.108 1.108 -0.000 -0.000 0.000 3/11979 530.0 1.087 1.087 1.087 -0.000 -0.000 0.000 3/11979 540.0 1.067 1.067 1.067 -0.000 -0.000 0.000 3/11979 550.0 1.048 1.048 1.048 -0.000 -0.000 0.000 3/11979 560.0 1.029 1.029 1.029 -0.000 -0.000 0.000 3/11979 570.0 1.011 1.011 1.011 -0.000 -0.000 0.000 3/11979 580.0 0.994 0.994 0.994 -0.000 -0.000 0.000 3/11979 590.0 0.977 0.977 0.977 -0.000 -0.000 0.000 3/11979 600.0 0.961 0.961 0.961 -0.000 -0.000 0.000 3/11979 610.0 0.945 0.945 0.945 -0.000 -0.000 0.000 3/11979 620.0 0.930 0.930 0.930 -0.000 -0.000 0.000 3/11979 630.0 0.915 0.915 0.915 -0.000 -0.000 0.000 3/11979 640.0 0.901 0.901 0.901 -0.000 -0.000 0.000 3/11979 650.0 0.887 0.887 0.887 -0.000 -0.000 0.000 3/11979 660.0 0.874 0.874 0.874 -0.000 -0.000 0.000 3/11979 670.0 0.861 0.861 0.861 -0.000 -0.000 0.000 3/11979 680.0 0.848 0.848 0.848 -0.000 -0.000 0.000 3/11979 690.0 0.836 0.836 0.836 -0.000 -0.000 0.000 3/11979 700.0 0.824 0.824 0.824 -0.000 -0.000 0.000 3/11979 710.0 0.813 0.813 0.813 -0.000 -0.000 0.000 3/11979 720.0 0.801 0.801 0.801 -0.000 -0.000 0.000 3/11979 730.0 0.791 0.791 0.791 -0.000 -0.000 0.000 3/11979 740.0 0.780 0.780 0.780 -0.000 -0.000 0.000 3/11979 750.0 0.770 0.770 0.770 -0.000 -0.000 0.000 3/11979 760.0 0.759 0.759 0.759 -0.000 -0.000 0.000 3/11979 770.0 0.750 0.750 0.750 -0.000 -0.000 0.000 3/11979 780.0 0.740 0.740 0.740 -0.000 -0.000 0.000 3/11979 790.0 0.731 0.731 0.731 -0.000 -0.000 0.000 3/11979 800.0 0.722 0.722 0.722 -0.000 -0.000 0.000 3/11979 810.0 0.713 0.713 0.713 -0.000 -0.000 0.000 3/11979 820.0 0.704 0.704 0.704 -0.000 -0.000 0.000 3/11979 830.0 0.696 0.696 0.696 -0.000 -0.000 0.000 3/11979 840.0 0.687 0.687 0.687 -0.000 -0.000 0.000 3/11979 850.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/11979 860.0 0.671 0.671 0.671 -0.000 -0.000 0.000 3/11979 870.0 0.664 0.664 0.664 -0.000 -0.000 0.000 3/11979 880.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/11979 890.0 0.649 0.649 0.649 -0.000 -0.000 0.000 3/11979 900.0 0.642 0.642 0.642 -0.000 -0.000 0.000 3/11979 910.0 0.635 0.635 0.635 -0.000 -0.000 0.000 3/11979 920.0 0.628 0.628 0.628 -0.000 -0.000 0.000 3/11979 930.0 0.621 0.621 0.621 -0.000 -0.000 0.000 3/11979 940.0 0.614 0.614 0.614 -0.000 -0.000 0.000 3/11979 950.0 0.608 0.608 0.608 -0.000 -0.000 0.000 3/11979 960.0 0.602 0.602 0.602 -0.000 -0.000 0.000 3/11979 970.0 0.595 0.595 0.595 -0.000 -0.000 0.000 3/11979 980.0 0.589 0.589 0.589 -0.000 -0.000 0.000 3/11979 990.0 0.583 0.583 0.583 -0.000 -0.000 0.000 3/11979 1000.0 0.578 0.578 0.578 -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 23:53:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|