----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:11:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.634824060000000 3.634824060000000 b 3.634824060000000 0.000000000000000 3.634824060000000 c 3.634824060000000 3.634824060000000 0.000000000000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.269648120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.269648120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.269648120000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 *5 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 2 6 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 3 7 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 2 8 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 3 9 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 2 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 3 11 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 2 12 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.539296240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.539296240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.539296240000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 10 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 11 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 12 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 1 13 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 14 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 1 15 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 1 16 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 17 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 1 18 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 1 19 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 1 20 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 1 21 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 1 22 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 1 23 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 1 24 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 1 25 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 26 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 27 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 28 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 29 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 30 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 31 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 32 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 *33 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 2 34 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 2 35 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 2 36 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 2 37 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 2 38 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 2 39 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 2 40 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 2 41 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 3 42 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 3 43 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 3 44 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 3 45 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 3 46 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 3 47 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 3 48 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 3 49 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 2 50 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 2 51 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 2 52 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 2 53 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 2 54 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 2 55 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 2 56 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 2 57 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 3 58 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 3 59 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 3 60 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 3 61 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 3 62 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 3 63 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 3 64 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 3 65 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 2 66 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 2 67 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 2 68 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 2 69 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 2 70 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 2 71 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 2 72 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 2 73 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 3 74 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 3 75 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 3 76 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 3 77 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 3 78 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 3 79 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 3 80 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 3 81 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 2 82 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 2 83 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 2 84 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 2 85 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 2 86 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 2 87 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 2 88 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 2 89 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 3 90 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 3 91 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 3 92 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 3 93 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 3 94 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 3 95 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 3 96 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0143370 0.0000000 0.0000000 0.0000000 3.0143370 0.0000000 0.0000000 0.0000000 3.0143370 -------------------------- Born effective charges -------------------------- 1 Ba 2.6148390 0.0000000 0.0000000 0.0000000 2.6148390 0.0000000 0.0000000 0.0000000 2.6148390 2 Cl -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 3 Cl -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 ---------------------------------------------------------------------------- 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: 0.014 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- 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 18:11:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:11:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.634824060000000 3.634824060000000 b 3.634824060000000 0.000000000000000 3.634824060000000 c 3.634824060000000 3.634824060000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.539296240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.539296240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.539296240000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 10 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 11 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 12 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 1 13 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 14 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 1 15 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 1 16 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 17 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 1 18 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 1 19 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 1 20 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 1 21 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 1 22 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 1 23 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 1 24 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 1 25 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 26 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 27 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 28 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 29 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 30 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 31 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 32 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 33 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 33 34 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 33 35 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 33 36 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 33 37 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 33 38 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 33 39 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 33 40 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 33 41 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 41 42 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 41 43 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 41 44 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 41 45 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 41 46 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 41 47 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 41 48 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 41 49 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 33 50 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 33 51 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 33 52 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 33 53 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 33 54 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 33 55 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 33 56 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 33 57 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 41 58 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 41 59 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 41 60 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 41 61 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 41 62 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 41 63 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 41 64 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 41 65 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 33 66 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 33 67 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 33 68 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 33 69 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 33 70 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 33 71 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 33 72 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 33 73 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 41 74 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 41 75 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 41 76 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 41 77 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 41 78 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 41 79 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 41 80 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 41 81 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 33 82 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 33 83 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 33 84 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 33 85 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 33 86 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 33 87 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 33 88 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 33 89 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 41 90 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 41 91 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 41 92 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 41 93 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 41 94 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 41 95 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 41 96 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0143370 0.0000000 0.0000000 0.0000000 3.0143370 0.0000000 0.0000000 0.0000000 3.0143370 -------------------------- Born effective charges -------------------------- 1 Ba 2.6148390 0.0000000 0.0000000 0.0000000 2.6148390 0.0000000 0.0000000 0.0000000 2.6148390 2 Cl -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 3 Cl -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 ---------------------------------------------------------------------------- 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 (xyz) 0.00000001 (xyz) 0.00000001 (xzy) 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 18:11:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:11:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.634824060000000 3.634824060000000 b 3.634824060000000 0.000000000000000 3.634824060000000 c 3.634824060000000 3.634824060000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.539296240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.539296240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.539296240000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 10 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 11 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 12 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 1 13 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 14 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 1 15 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 1 16 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 17 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 1 18 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 1 19 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 1 20 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 1 21 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 1 22 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 1 23 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 1 24 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 1 25 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 26 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 27 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 28 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 29 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 30 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 31 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 32 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 33 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 33 34 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 33 35 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 33 36 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 33 37 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 33 38 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 33 39 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 33 40 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 33 41 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 41 42 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 41 43 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 41 44 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 41 45 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 41 46 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 41 47 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 41 48 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 41 49 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 33 50 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 33 51 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 33 52 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 33 53 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 33 54 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 33 55 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 33 56 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 33 57 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 41 58 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 41 59 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 41 60 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 41 61 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 41 62 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 41 63 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 41 64 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 41 65 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 33 66 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 33 67 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 33 68 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 33 69 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 33 70 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 33 71 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 33 72 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 33 73 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 41 74 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 41 75 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 41 76 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 41 77 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 41 78 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 41 79 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 41 80 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 41 81 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 33 82 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 33 83 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 33 84 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 33 85 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 33 86 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 33 87 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 33 88 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 33 89 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 41 90 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 41 91 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 41 92 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 41 93 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 41 94 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 41 95 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 41 96 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0143370 0.0000000 0.0000000 0.0000000 3.0143370 0.0000000 0.0000000 0.0000000 3.0143370 -------------------------- Born effective charges -------------------------- 1 Ba 2.6148390 0.0000000 0.0000000 0.0000000 2.6148390 0.0000000 0.0000000 0.0000000 2.6148390 2 Cl -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 3 Cl -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 0.0000000 0.0000000 0.0000000 -1.3074195 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyz) 0.00000001 (xyz) 0.00000001 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 12 ] 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: 0.91, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -11.169 11.169 11.169) 19.346 0.394 ( -11.169 11.169 11.169) 19.346 0.719 ( -20.699 20.699 20.699) 35.852 3.910 ( -0.763 0.763 0.763) 1.321 3.910 ( -0.763 0.763 0.763) 1.321 4.845 ( 1.502 -1.502 -1.502) 2.601 4.855 ( 0.956 -0.956 -0.956) 1.655 4.855 ( 0.956 -0.956 -0.956) 1.655 6.070 ( 3.158 -3.158 -3.158) 5.470 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -9.922 9.922 9.922) 17.185 0.759 ( -9.922 9.922 9.922) 17.185 1.416 ( -19.766 19.766 19.766) 34.236 3.947 ( -1.352 1.352 1.352) 2.341 3.947 ( -1.352 1.352 1.352) 2.341 4.773 ( 2.630 -2.630 -2.630) 4.556 4.807 ( 1.864 -1.864 -1.864) 3.228 4.807 ( 1.864 -1.864 -1.864) 3.228 5.911 ( 5.992 -5.992 -5.992) 10.378 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -7.916 7.916 7.916) 13.710 1.067 ( -7.916 7.916 7.916) 13.710 2.068 ( -17.973 17.973 17.973) 31.131 4.002 ( -1.928 1.928 1.928) 3.339 4.002 ( -1.928 1.928 1.928) 3.339 4.669 ( 3.368 -3.368 -3.368) 5.833 4.728 ( 2.725 -2.725 -2.725) 4.720 4.728 ( 2.725 -2.725 -2.725) 4.720 5.670 ( 7.814 -7.814 -7.814) 13.535 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -5.369 5.369 5.369) 9.299 1.297 ( -5.369 5.369 5.369) 9.299 2.637 ( -14.791 14.791 14.791) 25.619 4.082 ( -2.711 2.711 2.711) 4.696 4.082 ( -2.711 2.711 2.711) 4.696 4.549 ( 3.395 -3.395 -3.395) 5.880 4.620 ( 3.494 -3.494 -3.494) 6.052 4.620 ( 3.494 -3.494 -3.494) 6.052 5.393 ( 7.985 -7.985 -7.985) 13.831 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -2.651 2.651 2.651) 4.591 1.435 ( -2.651 2.651 2.651) 4.591 3.057 ( -9.102 9.102 9.102) 15.765 4.188 ( -3.402 3.402 3.402) 5.892 4.188 ( -3.402 3.402 3.402) 5.892 4.451 ( 2.096 -2.096 -2.096) 3.630 4.492 ( 3.858 -3.858 -3.858) 6.682 4.492 ( 3.858 -3.858 -3.858) 6.682 5.148 ( 5.750 -5.750 -5.750) 9.959 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.000 0.000 0.000) 0.000 1.480 ( -0.000 0.000 0.000) 0.000 3.222 ( -0.000 0.000 0.000) 0.000 4.280 ( 0.000 -0.000 -0.000) 0.000 4.280 ( 0.000 -0.000 -0.000) 0.000 4.392 ( -0.000 0.000 0.000) 0.000 4.392 ( -0.000 0.000 0.000) 0.000 4.414 ( -0.000 0.000 0.000) 0.000 5.040 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -0.000 0.000 17.205) 17.205 0.394 ( -0.000 0.000 17.205) 17.205 0.890 ( -0.000 0.000 38.011) 38.011 3.873 ( 0.000 -0.000 -1.996) 1.996 3.873 ( 0.000 -0.000 -1.996) 1.996 4.785 ( 0.000 -0.000 -7.658) 7.658 4.875 ( -0.000 0.000 0.244) 0.244 4.875 ( -0.000 0.000 0.244) 0.244 6.105 ( 0.000 -0.000 -1.765) 1.765 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -6.550 6.550 14.497) 17.204 0.714 ( -8.636 8.636 14.683) 19.098 1.404 ( -7.778 7.778 33.200) 34.975 3.863 ( -1.595 1.595 -2.991) 3.746 3.905 ( -4.137 4.137 -2.465) 6.349 4.676 ( -0.160 0.160 -11.536) 11.538 4.858 ( 1.752 -1.752 0.470) 2.522 4.862 ( 1.414 -1.414 0.392) 2.038 6.005 ( 5.807 -5.807 -2.816) 8.682 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -6.977 6.977 11.622) 15.246 1.062 ( -6.826 6.826 14.118) 17.103 1.970 ( -11.431 11.431 26.138) 30.733 3.877 ( -3.086 3.086 -3.860) 5.826 3.984 ( -4.593 4.593 -1.686) 6.711 4.531 ( -0.701 0.701 -15.120) 15.152 4.807 ( 3.357 -3.357 0.840) 4.821 4.819 ( 2.797 -2.797 0.619) 4.003 5.796 ( 8.696 -8.696 -3.895) 12.900 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -5.212 5.212 9.036) 11.661 1.339 ( -3.153 3.153 13.880) 14.579 2.505 ( -12.295 12.295 18.705) 25.539 3.919 ( -4.704 4.704 -4.185) 7.859 4.073 ( -4.598 4.598 -1.362) 6.644 4.368 ( -1.722 1.722 -17.859) 18.025 4.726 ( 4.748 -4.748 1.579) 6.898 4.748 ( 4.197 -4.197 0.837) 5.994 5.537 ( 9.777 -9.777 -3.323) 14.221 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -2.521 2.521 6.395) 7.322 1.522 ( 0.730 -0.730 13.076) 13.117 2.937 ( -10.185 10.185 10.324) 17.721 4.001 ( -6.381 6.381 -3.741) 9.769 4.158 ( -4.869 4.869 -3.054) 7.533 4.210 ( -3.171 3.171 -19.024) 19.545 4.639 ( 5.131 -5.131 3.984) 8.278 4.647 ( 5.473 -5.473 1.005) 7.804 5.295 ( 9.007 -9.007 -0.198) 12.740 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.285 -0.285 3.774) 3.795 1.604 ( 4.317 -4.317 11.331) 12.871 3.171 ( -4.159 4.159 0.131) 5.884 4.083 ( -4.282 4.282 -18.049) 19.038 4.124 ( -7.484 7.484 -2.755) 10.937 4.220 ( -5.246 5.246 -6.016) 9.551 4.524 ( 6.221 -6.221 1.139) 8.872 4.605 ( 3.484 -3.484 7.878) 9.292 5.150 ( 5.541 -5.541 5.331) 9.478 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 2.936 -2.936 1.404) 4.383 1.582 ( 7.402 -7.402 8.080) 13.223 3.114 ( 4.424 -4.424 -8.826) 10.819 3.986 ( -3.885 3.885 -15.634) 16.571 4.267 ( -5.910 5.910 -1.018) 8.420 4.280 ( -6.224 6.224 -5.617) 10.441 4.400 ( 4.528 -4.528 0.611) 6.433 4.657 ( 0.991 -0.991 9.440) 9.543 5.177 ( -0.130 0.130 9.690) 9.691 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 5.661 -5.661 -0.550) 8.025 1.449 ( 9.821 -9.821 3.321) 14.280 2.797 ( 11.911 -11.911 -12.193) 20.795 3.905 ( -3.378 3.378 -12.739) 13.605 4.245 ( 5.718 -5.718 2.109) 8.358 4.384 ( -7.255 7.255 -3.463) 10.829 4.454 ( -7.013 7.013 -1.576) 10.042 4.753 ( 0.234 -0.234 8.833) 8.839 5.353 ( -4.770 4.770 9.958) 12.028 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 11.464 -11.464 -1.663) 16.298 1.226 ( 8.583 -8.583 -1.880) 12.284 2.319 ( 17.483 -17.483 -11.342) 27.202 3.853 ( -3.171 3.171 -9.427) 10.439 4.140 ( 5.207 -5.207 1.827) 7.587 4.522 ( -7.160 7.160 -1.826) 10.289 4.594 ( -6.210 6.210 -0.891) 8.827 4.834 ( 0.625 -0.625 6.729) 6.787 5.597 ( -7.010 7.010 8.092) 12.797 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 12.478 -12.478 -4.498) 18.211 0.972 ( 11.399 -11.399 -2.099) 16.257 1.757 ( 21.638 -21.638 -7.587) 31.527 3.833 ( -2.672 2.672 -5.586) 6.745 4.049 ( 4.220 -4.220 1.054) 6.061 4.660 ( -5.995 5.995 -0.675) 8.505 4.713 ( -4.722 4.722 -0.353) 6.687 4.877 ( 0.807 -0.807 3.563) 3.741 5.837 ( -6.887 6.887 4.921) 10.912 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 12.846 -12.846 -0.000) 18.167 0.669 ( 13.562 -13.562 -0.000) 19.179 1.177 ( 24.496 -24.496 -0.000) 34.642 3.852 ( -1.880 1.880 0.000) 2.658 3.971 ( 3.095 -3.095 -0.000) 4.378 4.775 ( -4.197 4.197 0.000) 5.935 4.801 ( -3.113 3.113 0.000) 4.402 4.881 ( 0.528 -0.528 -0.000) 0.746 6.006 ( -5.101 5.101 0.000) 7.214 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.000 0.000 17.065) 17.065 0.788 ( -0.000 0.000 17.065) 17.065 1.726 ( -0.000 0.000 34.540) 34.540 3.806 ( 0.000 -0.000 -3.842) 3.842 3.806 ( 0.000 -0.000 -3.842) 3.842 4.518 ( 0.000 -0.000 -15.562) 15.562 4.882 ( -0.000 0.000 0.371) 0.371 4.882 ( -0.000 0.000 0.371) 0.371 6.044 ( 0.000 -0.000 -3.498) 3.498 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -3.335 3.335 15.547) 16.247 1.068 ( -6.602 6.602 15.841) 18.387 2.141 ( -3.158 3.158 30.377) 30.703 3.775 ( -1.567 1.567 -4.630) 5.133 3.817 ( -4.796 4.796 -5.006) 8.430 4.322 ( -0.375 0.375 -19.177) 19.184 4.870 ( 1.475 -1.475 0.537) 2.154 4.872 ( 1.290 -1.290 0.432) 1.875 5.931 ( 5.735 -5.735 -3.726) 8.925 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -3.564 3.564 12.886) 13.837 1.405 ( -6.388 6.388 15.507) 17.947 2.545 ( -4.922 4.922 23.123) 24.148 3.774 ( -3.296 3.296 -4.985) 6.824 3.885 ( -6.433 6.433 -6.487) 11.173 4.105 ( -1.363 1.363 -21.635) 21.720 4.829 ( 2.788 -2.788 1.176) 4.115 4.833 ( 2.597 -2.597 0.497) 3.707 5.724 ( 8.513 -8.513 -2.623) 12.321 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -1.913 1.913 9.784) 10.151 1.692 ( -2.309 2.309 16.547) 16.866 2.878 ( -5.516 5.516 12.933) 15.103 3.818 ( -5.336 5.336 -4.520) 8.796 3.895 ( -3.499 3.499 -21.345) 21.912 3.957 ( -6.075 6.075 -8.820) 12.313 4.763 ( 3.949 -3.949 0.509) 5.607 4.778 ( 3.430 -3.430 2.757) 5.579 5.507 ( 8.647 -8.647 0.124) 12.229 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.486 -0.486 6.538) 6.574 1.876 ( 3.450 -3.450 17.200) 17.878 3.066 ( -3.945 3.945 -0.064) 5.580 3.757 ( -5.280 5.280 -18.867) 20.292 3.917 ( -7.259 7.259 -3.368) 10.804 3.999 ( -6.130 6.130 -8.667) 12.259 4.664 ( 5.147 -5.147 0.521) 7.297 4.746 ( 2.780 -2.780 4.492) 5.970 5.353 ( 6.500 -6.500 4.246) 10.125 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 2.813 -2.813 3.623) 5.381 1.916 ( 9.211 -9.211 14.798) 19.715 3.054 ( -0.228 0.228 -9.497) 9.503 3.697 ( -5.682 5.682 -14.704) 16.757 4.056 ( -6.770 6.770 -6.567) 11.609 4.067 ( -8.356 8.356 -2.072) 11.998 4.543 ( 5.880 -5.880 0.578) 8.336 4.758 ( 0.923 -0.923 5.103) 5.267 5.316 ( 2.739 -2.739 7.501) 8.442 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 4.973 -4.973 1.388) 7.168 1.792 ( 13.197 -13.197 8.638) 20.565 2.878 ( 5.757 -5.757 -9.784) 12.728 3.670 ( -4.909 4.909 -10.966) 12.979 4.165 ( -7.852 7.852 -3.786) 11.732 4.243 ( -8.162 8.162 -0.868) 11.575 4.414 ( 5.769 -5.769 0.454) 8.171 4.818 ( -0.979 0.979 4.657) 4.859 5.387 ( -1.256 1.256 7.297) 7.510 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 7.252 -7.252 0.042) 10.255 1.527 ( 14.797 -14.797 2.322) 21.055 2.574 ( 12.717 -12.717 -5.712) 18.869 3.677 ( -4.198 4.198 -5.804) 8.302 4.280 ( 5.618 -5.618 0.858) 7.991 4.322 ( -8.297 8.297 -1.545) 11.836 4.426 ( -7.595 7.595 -0.730) 10.766 4.888 ( -0.859 0.859 2.947) 3.187 5.529 ( -5.005 5.005 4.352) 8.309 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 14.622 -14.622 -0.000) 20.679 1.206 ( 9.606 -9.606 -0.000) 13.584 2.180 ( 18.349 -18.349 -0.000) 25.949 3.730 ( -3.385 3.385 0.000) 4.787 4.162 ( 5.062 -5.062 -0.000) 7.159 4.498 ( -7.602 7.602 0.000) 10.751 4.584 ( -6.356 6.356 0.000) 8.989 4.912 ( 0.331 -0.331 -0.000) 0.468 5.699 ( -7.211 7.211 0.000) 10.198 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.000 0.000 16.211) 16.211 1.171 ( -0.000 0.000 16.211) 16.211 2.458 ( -0.000 0.000 29.092) 29.092 3.700 ( 0.000 -0.000 -5.302) 5.302 3.700 ( 0.000 -0.000 -5.302) 5.302 4.077 ( 0.000 -0.000 -22.571) 22.571 4.891 ( -0.000 0.000 0.354) 0.354 4.891 ( -0.000 0.000 0.354) 0.354 5.946 ( 0.000 -0.000 -4.949) 4.949 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -1.525 1.525 14.516) 14.675 1.426 ( -5.925 5.925 15.097) 17.266 2.773 ( -0.169 0.169 24.344) 24.345 3.656 ( -1.715 1.715 -5.606) 6.108 3.683 ( -3.876 3.876 -6.617) 8.593 3.814 ( -0.899 0.899 -24.284) 24.317 4.881 ( 1.222 -1.222 0.320) 1.757 4.882 ( 1.073 -1.073 0.554) 1.615 5.835 ( 4.424 -4.424 -4.561) 7.742 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -1.097 1.097 11.460) 11.564 1.757 ( -7.353 7.353 14.735) 18.035 2.999 ( 1.168 -1.168 15.673) 15.760 3.565 ( -2.679 2.679 -23.358) 23.664 3.657 ( -3.844 3.844 -5.070) 7.434 3.721 ( -5.542 5.542 -7.872) 11.108 4.841 ( 2.510 -2.510 0.249) 3.559 4.860 ( 1.740 -1.740 1.347) 2.805 5.667 ( 6.145 -6.145 -2.398) 9.015 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.598 -0.598 7.718) 7.764 2.074 ( -4.254 4.254 16.053) 17.144 3.042 ( 2.792 -2.792 -0.611) 3.995 3.426 ( -5.375 5.375 -16.244) 17.934 3.721 ( -6.198 6.198 -3.664) 9.501 3.767 ( -5.886 5.886 -6.900) 10.812 4.771 ( 3.819 -3.819 0.171) 5.403 4.838 ( 1.882 -1.882 2.184) 3.444 5.522 ( 5.385 -5.385 0.872) 7.666 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 2.532 -2.532 4.160) 5.489 2.278 ( 4.351 -4.351 17.151) 18.222 2.919 ( 0.141 -0.141 -11.216) 11.218 3.405 ( -6.061 6.061 -11.604) 14.426 3.840 ( -6.233 6.233 -4.399) 9.851 3.854 ( -8.039 8.039 -2.035) 11.550 4.672 ( 4.939 -4.939 0.158) 6.986 4.826 ( 1.318 -1.318 2.336) 2.988 5.449 ( 3.167 -3.167 3.404) 5.626 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 4.173 -4.173 1.493) 6.088 2.214 ( 14.071 -14.071 8.929) 21.811 2.832 ( -1.266 1.266 -7.146) 7.367 3.437 ( -6.197 6.197 -6.871) 11.136 3.955 ( -7.168 7.168 -2.152) 10.364 4.034 ( -8.853 8.853 -0.777) 12.544 4.551 ( 5.660 -5.660 0.161) 8.006 4.836 ( -0.258 0.258 1.719) 1.757 5.444 ( 0.762 -0.762 3.084) 3.266 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 5.680 -5.680 -0.000) 8.033 1.904 ( 16.010 -16.010 -0.000) 22.641 2.752 ( 5.456 -5.456 -0.000) 7.716 3.533 ( -5.399 5.399 0.000) 7.635 4.120 ( -8.230 8.230 0.000) 11.639 4.232 ( -8.666 8.666 0.000) 12.255 4.419 ( 5.903 -5.903 -0.000) 8.348 4.872 ( -1.614 1.614 0.000) 2.282 5.475 ( -1.835 1.835 0.000) 2.595 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -0.000 0.000 13.771) 13.771 1.519 ( -0.000 0.000 13.771) 13.771 3.045 ( -0.000 0.000 21.765) 21.765 3.515 ( 0.000 -0.000 -25.350) 25.350 3.570 ( 0.000 -0.000 -5.837) 5.837 3.570 ( 0.000 -0.000 -5.837) 5.837 4.898 ( -0.000 0.000 0.247) 0.247 4.898 ( -0.000 0.000 0.247) 0.247 5.824 ( 0.000 -0.000 -5.466) 5.466 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.307 0.307 11.057) 11.065 1.741 ( -6.192 6.192 11.808) 14.700 3.224 ( 2.529 -2.529 -0.196) 3.582 3.261 ( -1.211 1.211 -7.336) 7.533 3.529 ( -2.104 2.104 -5.177) 5.972 3.543 ( -3.170 3.170 -5.486) 7.085 4.886 ( 1.226 -1.226 0.167) 1.741 4.894 ( 0.540 -0.540 0.431) 0.877 5.730 ( 2.836 -2.836 -4.272) 5.859 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 0.629 -0.629 7.046) 7.102 2.052 ( -9.425 9.425 10.144) 16.750 3.035 ( -0.458 0.458 -15.495) 15.508 3.282 ( 3.373 -3.373 2.801) 5.531 3.555 ( -4.614 4.614 -3.466) 7.389 3.589 ( -4.559 4.559 -2.367) 6.868 4.845 ( 2.515 -2.515 0.069) 3.558 4.885 ( 0.859 -0.859 0.758) 1.432 5.618 ( 3.562 -3.562 -1.652) 5.301 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 2.056 -2.056 2.977) 4.161 2.381 ( -9.226 9.226 8.996) 15.848 2.876 ( 4.180 -4.180 -7.741) 9.740 3.212 ( -0.173 0.173 -4.640) 4.646 3.660 ( -6.910 6.910 -1.455) 9.880 3.679 ( -4.916 4.916 -1.141) 7.045 4.773 ( 3.779 -3.779 0.021) 5.344 4.871 ( 1.090 -1.090 0.706) 1.695 5.538 ( 2.851 -2.851 0.438) 4.056 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 3.266 -3.266 -0.000) 4.619 2.604 ( 13.222 -13.222 -0.000) 18.698 2.664 ( -8.152 8.152 0.000) 11.528 3.253 ( -5.664 5.664 0.000) 8.011 3.794 ( -5.847 5.847 0.000) 8.268 3.830 ( -8.366 8.366 0.000) 11.831 4.673 ( 4.868 -4.868 -0.000) 6.885 4.853 ( 0.817 -0.817 -0.000) 1.156 5.490 ( 1.823 -1.823 -0.000) 2.579 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -0.000 0.000 8.527) 8.527 1.781 ( -0.000 0.000 8.527) 8.527 2.988 ( 0.000 -0.000 -18.549) 18.549 3.439 ( -0.000 0.000 12.108) 12.108 3.448 ( 0.000 -0.000 -4.314) 4.314 3.448 ( 0.000 -0.000 -4.314) 4.314 4.902 ( -0.000 0.000 0.118) 0.118 4.902 ( -0.000 0.000 0.118) 0.118 5.711 ( 0.000 -0.000 -3.958) 3.958 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.461 -0.461 4.342) 4.391 1.939 ( -6.792 6.792 4.775) 10.727 2.839 ( -1.618 1.618 -10.198) 10.452 3.394 ( 2.062 -2.062 -1.227) 3.164 3.438 ( -2.536 2.536 -2.281) 4.251 3.537 ( -0.246 0.246 4.317) 4.331 4.888 ( 1.254 -1.254 0.047) 1.774 4.901 ( 0.213 -0.213 0.132) 0.329 5.656 ( 1.672 -1.672 -1.854) 3.005 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 1.324 -1.324 -0.000) 1.872 2.177 ( -10.867 10.867 0.000) 15.368 2.831 ( -2.338 2.338 0.000) 3.306 3.294 ( 5.980 -5.980 -0.000) 8.457 3.513 ( -5.027 5.027 0.000) 7.109 3.587 ( -2.701 2.701 0.000) 3.819 4.845 ( 2.531 -2.531 -0.000) 3.580 4.893 ( 0.565 -0.565 -0.000) 0.799 5.598 ( 2.414 -2.414 -0.000) 3.414 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -0.000 0.000 0.000) 0.000 1.884 ( -0.000 0.000 0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 3.394 ( -0.000 0.000 0.000) 0.000 3.394 ( -0.000 0.000 0.000) 0.000 3.581 ( -0.000 0.000 0.000) 0.000 4.903 ( -0.000 0.000 0.000) 0.000 4.903 ( -0.000 0.000 0.000) 0.000 5.663 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 9.741 15.968) 18.704 0.960 ( -0.000 11.559 12.913) 17.331 1.837 ( -0.000 10.185 30.096) 31.772 3.787 ( 0.000 -1.619 -3.704) 4.042 3.962 ( -0.000 10.663 -3.170) 11.124 4.522 ( 0.000 0.284 -15.326) 15.328 4.799 ( 0.000 -7.207 0.417) 7.219 4.896 ( -0.000 0.956 0.665) 1.165 5.911 ( 0.000 -9.715 -3.544) 10.341 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.773 10.536 12.329) 16.236 1.258 ( -3.861 8.832 14.486) 17.400 2.296 ( -4.916 10.257 23.609) 26.206 3.751 ( -5.543 -2.286 -4.490) 7.490 4.056 ( 0.393 12.293 -3.273) 12.728 4.337 ( -0.774 0.859 -18.489) 18.525 4.707 ( -0.833 -10.618 0.654) 10.671 4.895 ( 3.447 0.753 0.875) 3.635 5.721 ( 4.815 -10.648 -3.387) 12.167 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 0.770 6.833 8.803) 11.171 1.549 ( 0.818 7.328 15.873) 17.502 2.706 ( -8.397 8.299 15.144) 19.202 3.757 ( -10.100 -2.735 -5.129) 11.653 4.145 ( -1.870 3.273 -19.156) 19.524 4.156 ( 0.793 12.206 -4.993) 13.211 4.595 ( -1.967 -13.490 1.342) 13.698 4.855 ( 6.189 -0.265 1.639) 6.407 5.504 ( 7.668 -8.807 -1.420) 11.763 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 1.991 3.109 6.342) 7.338 1.751 ( 7.381 4.358 15.324) 17.559 3.003 ( -9.233 4.469 5.209) 11.505 3.800 ( -14.089 -3.300 -5.877) 15.619 3.982 ( -4.102 3.641 -19.772) 20.519 4.243 ( 1.993 13.432 -4.686) 14.365 4.484 ( -3.463 -14.117 2.082) 14.684 4.798 ( 7.510 -0.854 3.988) 8.546 5.332 ( 8.523 -4.896 2.169) 10.066 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 4.030 0.000 4.030) 5.700 1.823 ( 12.633 -0.000 12.633) 17.865 3.116 ( -4.450 0.000 -4.450) 6.293 3.854 ( -12.540 0.000 -12.540) 17.734 3.887 ( -10.575 -0.000 -10.575) 14.956 4.292 ( -0.822 -0.000 -0.822) 1.163 4.423 ( -1.442 0.000 -1.442) 2.040 4.771 ( 6.758 0.000 6.758) 9.557 5.265 ( 6.356 -0.000 6.356) 8.989 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -0.000 7.034 13.759) 15.453 1.279 ( -0.000 8.943 16.108) 18.424 2.491 ( -0.000 3.072 26.193) 26.372 3.683 ( 0.000 -1.483 -5.345) 5.547 3.852 ( -0.000 11.995 -5.954) 13.391 4.089 ( 0.000 0.976 -22.112) 22.134 4.810 ( 0.000 -7.049 0.474) 7.065 4.911 ( -0.000 1.445 0.689) 1.601 5.831 ( 0.000 -9.193 -3.651) 9.891 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 2.004 5.731 11.775) 13.249 1.612 ( -4.058 9.979 15.639) 18.990 2.789 ( -1.859 1.367 18.701) 18.843 3.628 ( -5.731 -2.390 -6.443) 8.948 3.851 ( -1.084 2.437 -22.876) 23.030 3.932 ( 0.330 14.435 -6.792) 15.957 4.724 ( -1.248 -10.241 0.734) 10.343 4.921 ( 3.288 1.595 1.346) 3.894 5.662 ( 3.899 -9.372 -2.111) 10.368 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 2.704 3.165 8.897) 9.822 1.926 ( 0.268 7.537 16.561) 18.198 2.973 ( -3.176 -1.099 7.207) 7.952 3.595 ( -9.716 -1.419 -12.821) 16.148 3.679 ( -4.907 2.467 -15.001) 15.975 4.020 ( 1.571 16.127 -6.407) 17.424 4.624 ( -2.674 -12.806 1.080) 13.126 4.909 ( 5.781 1.753 2.610) 6.581 5.502 ( 5.374 -6.991 0.626) 8.840 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 4.492 0.750 5.866) 7.426 2.126 ( 8.016 0.659 16.788) 18.615 3.002 ( -3.607 -0.760 -5.725) 6.809 3.536 ( -8.681 3.735 -15.653) 18.285 3.676 ( -13.279 -2.756 -6.242) 14.929 4.125 ( 2.332 17.045 -4.381) 17.753 4.517 ( -3.784 -14.271 0.965) 14.796 4.894 ( 6.903 2.438 3.619) 8.167 5.408 ( 4.440 -3.378 3.690) 6.688 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 6.526 -1.318 3.148) 7.365 2.115 ( 14.380 -8.637 11.502) 20.339 2.943 ( -0.284 1.510 -8.626) 8.762 3.524 ( -8.221 4.269 -11.757) 14.968 3.760 ( -18.103 -3.932 -3.727) 18.896 4.254 ( 1.639 15.034 -1.696) 15.218 4.409 ( -3.981 -12.893 -0.016) 13.493 4.894 ( 6.015 3.250 3.658) 7.754 5.407 ( 2.089 0.594 5.086) 5.530 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 8.351 -3.448 1.209) 9.116 1.887 ( 16.054 -13.738 3.430) 21.407 2.827 ( 8.545 -1.430 -4.514) 9.769 3.554 ( -6.809 4.074 -6.230) 10.089 3.914 ( -20.761 -3.025 -1.593) 21.041 4.281 ( -4.389 -14.284 1.074) 14.982 4.420 ( 1.350 15.476 -1.718) 15.629 4.913 ( 3.381 2.937 2.522) 5.140 5.480 ( -0.191 4.946 3.606) 6.124 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 9.925 -5.919 -0.000) 11.556 1.552 ( 16.059 -14.210 -0.000) 21.443 2.605 ( 17.400 -6.518 -0.000) 18.580 3.630 ( -5.432 3.199 0.000) 6.304 4.120 ( -20.671 -1.605 0.000) 20.733 4.169 ( -3.889 -13.961 -0.000) 14.493 4.570 ( 0.818 13.704 0.000) 13.729 4.926 ( 1.403 0.968 0.000) 1.704 5.598 ( -2.184 9.088 0.000) 9.346 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -0.000 3.996 12.381) 13.010 1.630 ( -0.000 9.266 14.146) 16.911 3.015 ( -0.000 -2.461 19.145) 19.303 3.515 ( 0.000 -0.772 -18.209) 18.226 3.573 ( 0.000 1.051 -12.640) 12.683 3.707 ( -0.000 11.322 -6.225) 12.920 4.820 ( 0.000 -6.759 0.392) 6.770 4.927 ( -0.000 2.294 0.686) 2.394 5.743 ( 0.000 -6.606 -3.911) 7.677 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 3.014 3.083 9.437) 10.375 1.948 ( -5.248 11.517 13.107) 18.221 3.118 ( 3.078 -6.467 7.745) 10.549 3.307 ( -4.226 2.314 -18.757) 19.366 3.503 ( -5.365 -1.515 -6.573) 8.618 3.788 ( 0.926 14.802 -4.951) 15.635 4.739 ( -1.474 -9.756 0.522) 9.880 4.951 ( 3.116 3.239 1.173) 4.645 5.617 ( 2.369 -6.326 -1.789) 6.987 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 4.693 1.500 5.788) 7.601 2.281 ( -3.414 9.810 13.543) 17.068 2.977 ( 4.726 -5.781 -7.208) 10.379 3.250 ( -7.136 1.119 -9.824) 12.194 3.507 ( -10.912 -3.024 -4.357) 12.133 3.909 ( 1.983 16.919 -2.898) 17.279 4.642 ( -2.710 -12.284 0.517) 12.590 4.958 ( 5.553 3.947 1.475) 6.970 5.519 ( 2.480 -4.466 0.689) 5.155 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 6.418 0.026 2.407) 6.855 2.489 ( 8.165 -4.165 13.976) 16.714 2.791 ( -0.476 1.890 -10.546) 10.725 3.263 ( -9.059 3.322 -7.384) 12.151 3.581 ( -15.299 -4.140 -1.980) 15.973 4.060 ( 2.298 17.849 -1.317) 18.045 4.531 ( -3.608 -14.130 0.294) 14.586 4.950 ( 6.691 4.408 1.210) 8.104 5.474 ( 1.390 -2.017 1.645) 2.951 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 7.658 -1.424 -0.000) 7.790 2.267 ( 15.328 -15.657 -0.000) 21.911 2.826 ( 0.779 5.958 0.000) 6.009 3.373 ( -8.940 4.728 0.000) 10.113 3.717 ( -18.720 -4.104 0.000) 19.164 4.233 ( 1.890 17.642 0.000) 17.743 4.410 ( -4.292 -15.099 -0.000) 15.697 4.936 ( 5.789 4.370 0.000) 7.253 5.469 ( 0.481 0.940 0.000) 1.056 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -0.000 2.318 7.808) 8.144 1.904 ( -0.000 10.204 9.053) 13.641 3.020 ( 0.000 2.593 -17.973) 18.159 3.339 ( -0.000 -7.101 8.112) 10.781 3.425 ( 0.000 -1.855 -4.766) 5.115 3.600 ( -0.000 11.259 -2.026) 11.440 4.827 ( 0.000 -6.484 0.221) 6.488 4.940 ( -0.000 3.094 0.356) 3.115 5.662 ( 0.000 -4.064 -2.817) 4.945 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 3.993 1.973 3.756) 5.826 2.176 ( -7.074 13.463 5.726) 16.250 2.902 ( -0.640 3.381 -9.345) 9.958 3.261 ( 3.496 -9.608 0.547) 10.239 3.404 ( -7.507 -3.699 -1.725) 8.545 3.726 ( 1.291 14.256 -0.718) 14.332 4.747 ( -1.469 -9.429 0.182) 9.544 4.969 ( 2.986 4.226 0.351) 5.186 5.586 ( 1.151 -4.031 -0.736) 4.256 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 5.644 1.085 -0.000) 5.747 2.467 ( -8.361 13.991 0.000) 16.299 2.843 ( 6.507 -4.102 -0.000) 7.692 3.137 ( -2.868 -4.967 -0.000) 5.736 3.461 ( -12.014 -4.199 0.000) 12.727 3.879 ( 2.169 16.721 0.000) 16.861 4.648 ( -2.625 -12.064 -0.000) 12.346 4.974 ( 5.443 4.695 0.000) 7.188 5.527 ( 1.217 -3.348 -0.000) 3.562 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -0.000 1.743 0.000) 1.743 2.014 ( -0.000 10.843 0.000) 10.843 2.798 ( -0.000 3.214 0.000) 3.214 3.366 ( 0.000 -2.419 0.000) 2.419 3.404 ( 0.000 -5.064 0.000) 5.064 3.604 ( -0.000 7.502 0.000) 7.502 4.830 ( 0.000 -6.370 0.000) 6.370 4.943 ( -0.000 3.343 0.000) 3.343 5.627 ( 0.000 -2.941 0.000) 2.941 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -0.000 2.875 10.161) 10.559 1.913 ( -0.000 14.614 14.993) 20.937 2.940 ( -0.000 -4.071 11.315) 12.025 3.466 ( 0.000 -3.270 -10.614) 11.107 3.629 ( 0.000 3.420 -19.189) 19.491 4.039 ( -0.000 16.386 -6.119) 17.491 4.591 ( 0.000 -13.072 0.913) 13.104 4.976 ( -0.000 1.006 2.501) 2.696 5.567 ( 0.000 -7.275 -0.954) 7.337 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 2.664 1.191 8.153) 8.659 2.244 ( 2.108 13.482 14.653) 20.023 2.943 ( -0.710 -8.298 1.336) 8.435 3.327 ( -6.710 -1.379 -14.022) 15.606 3.501 ( -3.227 2.102 -12.255) 12.845 4.164 ( 0.965 16.884 -4.465) 17.491 4.450 ( -1.664 -15.077 1.132) 15.210 5.004 ( 2.451 0.391 3.676) 4.436 5.488 ( 1.976 -3.721 0.504) 4.243 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 5.472 0.000 5.472) 7.739 2.426 ( 11.966 0.000 11.966) 16.922 2.872 ( -4.979 0.000 -4.979) 7.041 3.279 ( -11.465 0.000 -11.465) 16.215 3.462 ( -7.624 -0.000 -7.624) 10.782 4.278 ( 0.161 -0.000 0.161) 0.227 4.331 ( -1.859 0.000 -1.859) 2.629 5.014 ( 3.748 0.000 3.748) 5.300 5.457 ( 1.850 -0.000 1.850) 2.616 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 0.000 1.752 6.970) 7.186 2.214 ( -0.000 15.925 10.481) 19.065 3.091 ( -0.000 2.963 -16.017) 16.289 3.114 ( 0.000 -12.214 4.064) 12.872 3.376 ( 0.000 -1.929 -6.527) 6.806 3.933 ( 0.000 16.680 -2.757) 16.906 4.609 ( 0.000 -12.401 0.580) 12.415 5.023 ( -0.000 3.503 1.443) 3.789 5.549 ( 0.000 -5.002 -0.610) 5.039 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 4.162 1.065 3.621) 5.618 2.524 ( -2.146 15.770 8.248) 17.926 2.894 ( 7.393 -9.644 -3.952) 12.778 3.057 ( -7.631 -2.276 -6.480) 10.267 3.325 ( -6.613 -2.476 -3.967) 8.100 4.099 ( 0.899 17.040 -1.309) 17.114 4.468 ( -1.480 -14.555 0.437) 14.637 5.062 ( 2.577 2.912 1.235) 4.080 5.498 ( 0.550 -2.806 0.284) 2.873 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 6.880 0.343 -0.000) 6.889 2.589 ( 12.158 -15.619 -0.000) 19.793 2.800 ( -2.352 14.620 0.000) 14.808 3.119 ( -11.736 0.700 0.000) 11.757 3.376 ( -10.550 -2.420 0.000) 10.824 4.272 ( 1.263 16.565 0.000) 16.613 4.319 ( -2.865 -16.207 -0.000) 16.458 5.057 ( 3.927 1.402 -0.000) 4.170 5.480 ( 0.365 0.184 -0.000) 0.409 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -0.000 1.666 0.000) 1.666 2.346 ( -0.000 17.225 0.000) 17.225 2.891 ( -0.000 4.318 0.000) 4.318 3.153 ( 0.000 -14.910 0.000) 14.910 3.293 ( 0.000 -3.533 0.000) 3.533 3.905 ( -0.000 16.247 0.000) 16.247 4.616 ( 0.000 -12.131 0.000) 12.131 5.039 ( -0.000 4.411 0.000) 4.411 5.542 ( 0.000 -3.998 0.000) 3.998 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 -0.000 0.000) 0.000 2.763 ( 0.000 -18.384 0.000) 18.384 2.763 ( -0.000 18.384 -0.000) 18.384 2.953 ( 0.000 -0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 -16.135 0.000) 16.135 4.287 ( -0.000 16.135 0.000) 16.135 5.102 ( 0.000 -0.000 0.000) 0.000 5.484 ( -0.000 0.000 0.000) 0.000 =================== 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 3/15552 10.0 1069.766 1069.766 1069.766 0.000 -0.000 -0.000 3/15552 20.0 278.234 278.234 278.234 0.000 -0.000 -0.000 3/15552 30.0 87.874 87.874 87.874 0.000 -0.000 -0.000 3/15552 40.0 42.436 42.436 42.436 0.000 -0.000 -0.000 3/15552 50.0 26.434 26.434 26.434 0.000 -0.000 -0.000 3/15552 60.0 19.032 19.032 19.032 0.000 -0.000 -0.000 3/15552 70.0 14.923 14.923 14.923 0.000 -0.000 -0.000 3/15552 80.0 12.339 12.339 12.339 0.000 -0.000 -0.000 3/15552 90.0 10.564 10.564 10.564 0.000 -0.000 -0.000 3/15552 100.0 9.266 9.266 9.266 0.000 -0.000 -0.000 3/15552 110.0 8.272 8.272 8.272 0.000 -0.000 -0.000 3/15552 120.0 7.482 7.482 7.482 0.000 -0.000 -0.000 3/15552 130.0 6.839 6.839 6.839 0.000 -0.000 -0.000 3/15552 140.0 6.303 6.303 6.303 0.000 -0.000 -0.000 3/15552 150.0 5.849 5.849 5.849 0.000 -0.000 -0.000 3/15552 160.0 5.459 5.459 5.459 0.000 -0.000 -0.000 3/15552 170.0 5.120 5.120 5.120 0.000 -0.000 -0.000 3/15552 180.0 4.821 4.821 4.821 0.000 -0.000 -0.000 3/15552 190.0 4.557 4.557 4.557 0.000 -0.000 -0.000 3/15552 200.0 4.321 4.321 4.321 0.000 -0.000 -0.000 3/15552 210.0 4.109 4.109 4.109 0.000 -0.000 -0.000 3/15552 220.0 3.917 3.917 3.917 0.000 -0.000 -0.000 3/15552 230.0 3.743 3.743 3.743 0.000 -0.000 -0.000 3/15552 240.0 3.584 3.584 3.584 0.000 -0.000 -0.000 3/15552 250.0 3.438 3.438 3.438 0.000 -0.000 -0.000 3/15552 260.0 3.303 3.303 3.303 0.000 -0.000 -0.000 3/15552 270.0 3.179 3.179 3.179 0.000 -0.000 -0.000 3/15552 280.0 3.064 3.064 3.064 0.000 -0.000 -0.000 3/15552 290.0 2.958 2.958 2.958 0.000 -0.000 -0.000 3/15552 300.0 2.858 2.858 2.858 0.000 -0.000 -0.000 3/15552 310.0 2.765 2.765 2.765 0.000 -0.000 -0.000 3/15552 320.0 2.678 2.678 2.678 0.000 -0.000 -0.000 3/15552 330.0 2.596 2.596 2.596 0.000 -0.000 -0.000 3/15552 340.0 2.520 2.520 2.520 0.000 -0.000 -0.000 3/15552 350.0 2.447 2.447 2.447 0.000 -0.000 -0.000 3/15552 360.0 2.379 2.379 2.379 0.000 -0.000 -0.000 3/15552 370.0 2.315 2.315 2.315 0.000 -0.000 -0.000 3/15552 380.0 2.253 2.253 2.253 0.000 -0.000 -0.000 3/15552 390.0 2.196 2.196 2.196 0.000 -0.000 -0.000 3/15552 400.0 2.141 2.141 2.141 0.000 -0.000 -0.000 3/15552 410.0 2.088 2.088 2.088 0.000 -0.000 -0.000 3/15552 420.0 2.038 2.038 2.038 0.000 -0.000 -0.000 3/15552 430.0 1.991 1.991 1.991 0.000 -0.000 -0.000 3/15552 440.0 1.946 1.946 1.946 0.000 -0.000 -0.000 3/15552 450.0 1.902 1.902 1.902 0.000 -0.000 -0.000 3/15552 460.0 1.861 1.861 1.861 0.000 -0.000 -0.000 3/15552 470.0 1.821 1.821 1.821 0.000 -0.000 -0.000 3/15552 480.0 1.784 1.784 1.784 0.000 -0.000 -0.000 3/15552 490.0 1.747 1.747 1.747 0.000 -0.000 -0.000 3/15552 500.0 1.712 1.712 1.712 0.000 -0.000 -0.000 3/15552 510.0 1.679 1.679 1.679 0.000 -0.000 -0.000 3/15552 520.0 1.646 1.646 1.646 0.000 -0.000 -0.000 3/15552 530.0 1.615 1.615 1.615 0.000 -0.000 -0.000 3/15552 540.0 1.585 1.585 1.585 0.000 -0.000 -0.000 3/15552 550.0 1.557 1.557 1.557 0.000 -0.000 -0.000 3/15552 560.0 1.529 1.529 1.529 0.000 -0.000 -0.000 3/15552 570.0 1.502 1.502 1.502 0.000 -0.000 -0.000 3/15552 580.0 1.476 1.476 1.476 0.000 -0.000 -0.000 3/15552 590.0 1.451 1.451 1.451 0.000 -0.000 -0.000 3/15552 600.0 1.427 1.427 1.427 0.000 -0.000 -0.000 3/15552 610.0 1.404 1.404 1.404 0.000 -0.000 -0.000 3/15552 620.0 1.381 1.381 1.381 0.000 -0.000 -0.000 3/15552 630.0 1.359 1.359 1.359 0.000 -0.000 -0.000 3/15552 640.0 1.338 1.338 1.338 0.000 -0.000 -0.000 3/15552 650.0 1.318 1.318 1.318 0.000 -0.000 -0.000 3/15552 660.0 1.298 1.298 1.298 0.000 -0.000 -0.000 3/15552 670.0 1.278 1.278 1.278 0.000 -0.000 -0.000 3/15552 680.0 1.260 1.260 1.260 0.000 -0.000 -0.000 3/15552 690.0 1.241 1.241 1.241 0.000 -0.000 -0.000 3/15552 700.0 1.224 1.224 1.224 0.000 -0.000 -0.000 3/15552 710.0 1.206 1.206 1.206 0.000 -0.000 -0.000 3/15552 720.0 1.190 1.190 1.190 0.000 -0.000 -0.000 3/15552 730.0 1.173 1.173 1.173 0.000 -0.000 -0.000 3/15552 740.0 1.158 1.158 1.158 0.000 -0.000 -0.000 3/15552 750.0 1.142 1.142 1.142 0.000 -0.000 -0.000 3/15552 760.0 1.127 1.127 1.127 0.000 -0.000 -0.000 3/15552 770.0 1.113 1.113 1.113 0.000 -0.000 -0.000 3/15552 780.0 1.098 1.098 1.098 0.000 -0.000 -0.000 3/15552 790.0 1.085 1.085 1.085 0.000 -0.000 -0.000 3/15552 800.0 1.071 1.071 1.071 0.000 -0.000 -0.000 3/15552 810.0 1.058 1.058 1.058 0.000 -0.000 -0.000 3/15552 820.0 1.045 1.045 1.045 0.000 -0.000 -0.000 3/15552 830.0 1.032 1.032 1.032 0.000 -0.000 -0.000 3/15552 840.0 1.020 1.020 1.020 0.000 -0.000 -0.000 3/15552 850.0 1.008 1.008 1.008 0.000 -0.000 -0.000 3/15552 860.0 0.996 0.996 0.996 0.000 -0.000 -0.000 3/15552 870.0 0.985 0.985 0.985 0.000 -0.000 -0.000 3/15552 880.0 0.974 0.974 0.974 0.000 -0.000 -0.000 3/15552 890.0 0.963 0.963 0.963 0.000 -0.000 -0.000 3/15552 900.0 0.952 0.952 0.952 0.000 -0.000 -0.000 3/15552 910.0 0.942 0.942 0.942 0.000 -0.000 -0.000 3/15552 920.0 0.932 0.932 0.932 0.000 -0.000 -0.000 3/15552 930.0 0.922 0.922 0.922 0.000 -0.000 -0.000 3/15552 940.0 0.912 0.912 0.912 0.000 -0.000 -0.000 3/15552 950.0 0.902 0.902 0.902 0.000 -0.000 -0.000 3/15552 960.0 0.893 0.893 0.893 0.000 -0.000 -0.000 3/15552 970.0 0.884 0.884 0.884 0.000 -0.000 -0.000 3/15552 980.0 0.875 0.875 0.875 0.000 -0.000 -0.000 3/15552 990.0 0.866 0.866 0.866 0.000 -0.000 -0.000 3/15552 1000.0 0.857 0.857 0.857 0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:11:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|