----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:45:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.319439015000000 3.319439015000000 b 3.319439015000000 0.000000000000000 3.319439015000000 c 3.319439015000000 3.319439015000000 0.000000000000000 Atomic positions (fractional): *1 Rh 0.75000000000000 0.75000000000000 0.75000000000000 102.906 *2 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 *3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.638878030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.638878030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.638878030000000 Atomic positions (fractional): *1 Rh 0.25000000000000 0.25000000000000 0.75000000000000 102.906 > 1 2 Rh 0.25000000000000 0.75000000000000 0.25000000000000 102.906 > 1 3 Rh 0.75000000000000 0.25000000000000 0.25000000000000 102.906 > 1 4 Rh 0.75000000000000 0.75000000000000 0.75000000000000 102.906 > 1 *5 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 2 6 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 2 7 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 2 8 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 2 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 3 10 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 3 11 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 3 12 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.277756060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.277756060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.277756060000000 Atomic positions (fractional): *1 Rh 0.12500000000000 0.12500000000000 0.37500000000000 102.906 > 1 2 Rh 0.62500000000000 0.12500000000000 0.37500000000000 102.906 > 1 3 Rh 0.12500000000000 0.62500000000000 0.37500000000000 102.906 > 1 4 Rh 0.62500000000000 0.62500000000000 0.37500000000000 102.906 > 1 5 Rh 0.12500000000000 0.12500000000000 0.87500000000000 102.906 > 1 6 Rh 0.62500000000000 0.12500000000000 0.87500000000000 102.906 > 1 7 Rh 0.12500000000000 0.62500000000000 0.87500000000000 102.906 > 1 8 Rh 0.62500000000000 0.62500000000000 0.87500000000000 102.906 > 1 9 Rh 0.12500000000000 0.37500000000000 0.12500000000000 102.906 > 1 10 Rh 0.62500000000000 0.37500000000000 0.12500000000000 102.906 > 1 11 Rh 0.12500000000000 0.87500000000000 0.12500000000000 102.906 > 1 12 Rh 0.62500000000000 0.87500000000000 0.12500000000000 102.906 > 1 13 Rh 0.12500000000000 0.37500000000000 0.62500000000000 102.906 > 1 14 Rh 0.62500000000000 0.37500000000000 0.62500000000000 102.906 > 1 15 Rh 0.12500000000000 0.87500000000000 0.62500000000000 102.906 > 1 16 Rh 0.62500000000000 0.87500000000000 0.62500000000000 102.906 > 1 17 Rh 0.37500000000000 0.12500000000000 0.12500000000000 102.906 > 1 18 Rh 0.87500000000000 0.12500000000000 0.12500000000000 102.906 > 1 19 Rh 0.37500000000000 0.62500000000000 0.12500000000000 102.906 > 1 20 Rh 0.87500000000000 0.62500000000000 0.12500000000000 102.906 > 1 21 Rh 0.37500000000000 0.12500000000000 0.62500000000000 102.906 > 1 22 Rh 0.87500000000000 0.12500000000000 0.62500000000000 102.906 > 1 23 Rh 0.37500000000000 0.62500000000000 0.62500000000000 102.906 > 1 24 Rh 0.87500000000000 0.62500000000000 0.62500000000000 102.906 > 1 25 Rh 0.37500000000000 0.37500000000000 0.37500000000000 102.906 > 1 26 Rh 0.87500000000000 0.37500000000000 0.37500000000000 102.906 > 1 27 Rh 0.37500000000000 0.87500000000000 0.37500000000000 102.906 > 1 28 Rh 0.87500000000000 0.87500000000000 0.37500000000000 102.906 > 1 29 Rh 0.37500000000000 0.37500000000000 0.87500000000000 102.906 > 1 30 Rh 0.87500000000000 0.37500000000000 0.87500000000000 102.906 > 1 31 Rh 0.37500000000000 0.87500000000000 0.87500000000000 102.906 > 1 32 Rh 0.87500000000000 0.87500000000000 0.87500000000000 102.906 > 1 *33 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 2 34 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 2 35 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 2 36 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 2 37 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 2 38 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 2 39 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 2 40 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 2 41 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 2 42 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 2 43 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 2 44 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 2 45 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 2 46 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 2 47 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 2 48 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 2 49 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 2 50 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 2 51 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 2 52 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 2 53 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 2 54 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 2 55 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 2 56 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 2 57 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 2 58 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 2 59 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 2 60 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 2 61 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 2 62 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 2 63 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 2 64 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 2 *65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 3 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 3 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 3 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 3 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 3 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 3 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 3 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 3 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 3 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 3 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 3 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 3 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 3 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 3 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 3 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 3 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 3 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 3 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 3 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 3 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 3 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 3 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 3 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 3 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 3 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 3 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 3 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 3 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 3 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 3 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 3 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.9622333 0.0000000 0.0000000 0.0000000 20.9622333 0.0000000 0.0000000 0.0000000 20.9622333 -------------------------- Born effective charges -------------------------- 1 Rh -3.6377528 0.0000000 0.0000000 0.0000000 -3.6377528 0.0000000 0.0000000 0.0000000 -3.6377528 2 Sb 0.4350519 0.0000000 0.0000000 0.0000000 0.4350519 0.0000000 0.0000000 0.0000000 0.4350519 3 Th 3.2027009 0.0000000 0.0000000 0.0000000 3.2027009 0.0000000 0.0000000 0.0000000 3.2027009 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 23:45:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.319439015000000 3.319439015000000 b 3.319439015000000 0.000000000000000 3.319439015000000 c 3.319439015000000 3.319439015000000 0.000000000000000 Atomic positions (fractional): 1 Rh 0.75000000000000 0.75000000000000 0.75000000000000 102.906 2 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.277756060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.277756060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.277756060000000 Atomic positions (fractional): 1 Rh 0.12500000000000 0.12500000000000 0.37500000000000 102.906 > 1 2 Rh 0.62500000000000 0.12500000000000 0.37500000000000 102.906 > 1 3 Rh 0.12500000000000 0.62500000000000 0.37500000000000 102.906 > 1 4 Rh 0.62500000000000 0.62500000000000 0.37500000000000 102.906 > 1 5 Rh 0.12500000000000 0.12500000000000 0.87500000000000 102.906 > 1 6 Rh 0.62500000000000 0.12500000000000 0.87500000000000 102.906 > 1 7 Rh 0.12500000000000 0.62500000000000 0.87500000000000 102.906 > 1 8 Rh 0.62500000000000 0.62500000000000 0.87500000000000 102.906 > 1 9 Rh 0.12500000000000 0.37500000000000 0.12500000000000 102.906 > 1 10 Rh 0.62500000000000 0.37500000000000 0.12500000000000 102.906 > 1 11 Rh 0.12500000000000 0.87500000000000 0.12500000000000 102.906 > 1 12 Rh 0.62500000000000 0.87500000000000 0.12500000000000 102.906 > 1 13 Rh 0.12500000000000 0.37500000000000 0.62500000000000 102.906 > 1 14 Rh 0.62500000000000 0.37500000000000 0.62500000000000 102.906 > 1 15 Rh 0.12500000000000 0.87500000000000 0.62500000000000 102.906 > 1 16 Rh 0.62500000000000 0.87500000000000 0.62500000000000 102.906 > 1 17 Rh 0.37500000000000 0.12500000000000 0.12500000000000 102.906 > 1 18 Rh 0.87500000000000 0.12500000000000 0.12500000000000 102.906 > 1 19 Rh 0.37500000000000 0.62500000000000 0.12500000000000 102.906 > 1 20 Rh 0.87500000000000 0.62500000000000 0.12500000000000 102.906 > 1 21 Rh 0.37500000000000 0.12500000000000 0.62500000000000 102.906 > 1 22 Rh 0.87500000000000 0.12500000000000 0.62500000000000 102.906 > 1 23 Rh 0.37500000000000 0.62500000000000 0.62500000000000 102.906 > 1 24 Rh 0.87500000000000 0.62500000000000 0.62500000000000 102.906 > 1 25 Rh 0.37500000000000 0.37500000000000 0.37500000000000 102.906 > 1 26 Rh 0.87500000000000 0.37500000000000 0.37500000000000 102.906 > 1 27 Rh 0.37500000000000 0.87500000000000 0.37500000000000 102.906 > 1 28 Rh 0.87500000000000 0.87500000000000 0.37500000000000 102.906 > 1 29 Rh 0.37500000000000 0.37500000000000 0.87500000000000 102.906 > 1 30 Rh 0.87500000000000 0.37500000000000 0.87500000000000 102.906 > 1 31 Rh 0.37500000000000 0.87500000000000 0.87500000000000 102.906 > 1 32 Rh 0.87500000000000 0.87500000000000 0.87500000000000 102.906 > 1 33 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 33 38 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 33 39 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 33 40 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 33 41 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 33 42 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 33 43 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 33 44 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 33 45 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 33 46 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 33 47 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 33 48 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 33 49 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 33 50 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 33 51 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 33 52 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 33 53 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 33 54 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 33 55 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 33 56 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 33 57 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 33 58 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 33 59 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 33 60 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 33 61 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 33 62 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 33 63 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 33 64 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 33 65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 65 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 65 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 65 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 65 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 65 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 65 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 65 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 65 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 65 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 65 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 65 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 65 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 65 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 65 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 65 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 65 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 65 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 65 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 65 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 65 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 65 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 65 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 65 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 65 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 65 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 65 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 65 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 65 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 65 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 65 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 65 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.9622333 0.0000000 0.0000000 0.0000000 20.9622333 0.0000000 0.0000000 0.0000000 20.9622333 -------------------------- Born effective charges -------------------------- 1 Rh -3.6377528 0.0000000 0.0000000 0.0000000 -3.6377528 0.0000000 0.0000000 0.0000000 -3.6377528 2 Sb 0.4350519 0.0000000 0.0000000 0.0000000 0.4350519 0.0000000 0.0000000 0.0000000 0.4350519 3 Th 3.2027009 0.0000000 0.0000000 0.0000000 3.2027009 0.0000000 0.0000000 0.0000000 3.2027009 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.319439015000000 3.319439015000000 b 3.319439015000000 0.000000000000000 3.319439015000000 c 3.319439015000000 3.319439015000000 0.000000000000000 Atomic positions (fractional): 1 Rh 0.75000000000000 0.75000000000000 0.75000000000000 102.906 2 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.277756060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.277756060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.277756060000000 Atomic positions (fractional): 1 Rh 0.12500000000000 0.12500000000000 0.37500000000000 102.906 > 1 2 Rh 0.62500000000000 0.12500000000000 0.37500000000000 102.906 > 1 3 Rh 0.12500000000000 0.62500000000000 0.37500000000000 102.906 > 1 4 Rh 0.62500000000000 0.62500000000000 0.37500000000000 102.906 > 1 5 Rh 0.12500000000000 0.12500000000000 0.87500000000000 102.906 > 1 6 Rh 0.62500000000000 0.12500000000000 0.87500000000000 102.906 > 1 7 Rh 0.12500000000000 0.62500000000000 0.87500000000000 102.906 > 1 8 Rh 0.62500000000000 0.62500000000000 0.87500000000000 102.906 > 1 9 Rh 0.12500000000000 0.37500000000000 0.12500000000000 102.906 > 1 10 Rh 0.62500000000000 0.37500000000000 0.12500000000000 102.906 > 1 11 Rh 0.12500000000000 0.87500000000000 0.12500000000000 102.906 > 1 12 Rh 0.62500000000000 0.87500000000000 0.12500000000000 102.906 > 1 13 Rh 0.12500000000000 0.37500000000000 0.62500000000000 102.906 > 1 14 Rh 0.62500000000000 0.37500000000000 0.62500000000000 102.906 > 1 15 Rh 0.12500000000000 0.87500000000000 0.62500000000000 102.906 > 1 16 Rh 0.62500000000000 0.87500000000000 0.62500000000000 102.906 > 1 17 Rh 0.37500000000000 0.12500000000000 0.12500000000000 102.906 > 1 18 Rh 0.87500000000000 0.12500000000000 0.12500000000000 102.906 > 1 19 Rh 0.37500000000000 0.62500000000000 0.12500000000000 102.906 > 1 20 Rh 0.87500000000000 0.62500000000000 0.12500000000000 102.906 > 1 21 Rh 0.37500000000000 0.12500000000000 0.62500000000000 102.906 > 1 22 Rh 0.87500000000000 0.12500000000000 0.62500000000000 102.906 > 1 23 Rh 0.37500000000000 0.62500000000000 0.62500000000000 102.906 > 1 24 Rh 0.87500000000000 0.62500000000000 0.62500000000000 102.906 > 1 25 Rh 0.37500000000000 0.37500000000000 0.37500000000000 102.906 > 1 26 Rh 0.87500000000000 0.37500000000000 0.37500000000000 102.906 > 1 27 Rh 0.37500000000000 0.87500000000000 0.37500000000000 102.906 > 1 28 Rh 0.87500000000000 0.87500000000000 0.37500000000000 102.906 > 1 29 Rh 0.37500000000000 0.37500000000000 0.87500000000000 102.906 > 1 30 Rh 0.87500000000000 0.37500000000000 0.87500000000000 102.906 > 1 31 Rh 0.37500000000000 0.87500000000000 0.87500000000000 102.906 > 1 32 Rh 0.87500000000000 0.87500000000000 0.87500000000000 102.906 > 1 33 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 33 38 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 33 39 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 33 40 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 33 41 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 33 42 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 33 43 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 33 44 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 33 45 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 33 46 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 33 47 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 33 48 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 33 49 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 33 50 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 33 51 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 33 52 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 33 53 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 33 54 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 33 55 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 33 56 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 33 57 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 33 58 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 33 59 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 33 60 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 33 61 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 33 62 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 33 63 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 33 64 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 33 65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 65 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 65 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 65 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 65 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 65 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 65 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 65 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 65 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 65 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 65 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 65 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 65 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 65 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 65 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 65 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 65 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 65 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 65 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 65 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 65 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 65 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 65 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 65 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 65 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 65 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 65 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 65 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 65 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 65 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 65 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 65 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 20.9622333 0.0000000 0.0000000 0.0000000 20.9622333 0.0000000 0.0000000 0.0000000 20.9622333 -------------------------- Born effective charges -------------------------- 1 Rh -3.6377528 0.0000000 0.0000000 0.0000000 -3.6377528 0.0000000 0.0000000 0.0000000 -3.6377528 2 Sb 0.4350519 0.0000000 0.0000000 0.0000000 0.4350519 0.0000000 0.0000000 0.0000000 0.4350519 3 Th 3.2027009 0.0000000 0.0000000 0.0000000 3.2027009 0.0000000 0.0000000 0.0000000 3.2027009 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.99, Number of G-points: 307, Lambda: 0.47 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.804 ( -0.000 0.000 0.000) 0.000 3.804 ( -0.000 0.000 0.000) 0.000 4.565 ( 0.000 -0.000 0.000) 0.000 4.565 ( 0.000 0.000 -0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -13.266 13.266 13.266) 22.977 0.465 ( -13.266 13.266 13.266) 22.977 0.843 ( -23.870 23.870 23.870) 41.344 3.812 ( -0.419 0.419 0.419) 0.725 3.812 ( -0.419 0.419 0.419) 0.725 4.162 ( 0.645 -0.645 -0.645) 1.117 4.544 ( 1.158 -1.158 -1.158) 2.006 4.544 ( 1.158 -1.158 -1.158) 2.006 4.780 ( 0.440 -0.440 -0.440) 0.761 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -12.760 12.760 12.760) 22.100 0.918 ( -12.760 12.760 12.760) 22.100 1.647 ( -22.187 22.187 22.187) 38.428 3.829 ( -0.464 0.464 0.464) 0.803 3.829 ( -0.464 0.464 0.464) 0.803 4.123 ( 1.690 -1.690 -1.690) 2.928 4.486 ( 2.196 -2.196 -2.196) 3.804 4.486 ( 2.196 -2.196 -2.196) 3.804 4.759 ( 0.778 -0.778 -0.778) 1.347 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -11.853 11.853 11.853) 20.529 1.347 ( -11.853 11.853 11.853) 20.529 2.374 ( -19.534 19.534 19.534) 33.834 3.838 ( -0.026 0.026 0.026) 0.045 3.838 ( -0.026 0.026 0.026) 0.045 4.043 ( 2.881 -2.881 -2.881) 4.989 4.395 ( 2.961 -2.961 -2.961) 5.128 4.395 ( 2.961 -2.961 -2.961) 5.128 4.725 ( 1.216 -1.216 -1.216) 2.107 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -10.289 10.289 10.289) 17.821 1.735 ( -10.289 10.289 10.289) 17.821 2.995 ( -16.013 16.013 16.013) 27.735 3.827 ( 0.698 -0.698 -0.698) 1.209 3.827 ( 0.698 -0.698 -0.698) 1.209 3.931 ( 3.397 -3.397 -3.397) 5.884 4.286 ( 3.178 -3.178 -3.178) 5.505 4.286 ( 3.178 -3.178 -3.178) 5.505 4.669 ( 2.033 -2.033 -2.033) 3.522 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -7.515 7.515 7.515) 13.016 2.049 ( -7.515 7.515 7.515) 13.016 3.472 ( -10.978 10.978 10.978) 19.015 3.792 ( 1.237 -1.237 -1.237) 2.142 3.792 ( 1.237 -1.237 -1.237) 2.142 3.827 ( 2.057 -2.057 -2.057) 3.562 4.185 ( 2.479 -2.479 -2.479) 4.294 4.185 ( 2.479 -2.479 -2.479) 4.294 4.581 ( 2.996 -2.996 -2.996) 5.190 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -2.888 2.888 2.888) 5.002 2.235 ( -2.888 2.888 2.888) 5.002 3.673 ( -0.742 0.742 0.742) 1.285 3.754 ( 0.722 -0.722 -0.722) 1.251 3.754 ( 0.722 -0.722 -0.722) 1.251 3.861 ( -3.350 3.350 3.350) 5.802 4.124 ( 0.917 -0.917 -0.917) 1.588 4.124 ( 0.917 -0.917 -0.917) 1.588 4.479 ( 2.224 -2.224 -2.224) 3.851 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 -0.000 18.695) 18.695 0.439 ( 0.000 -0.000 18.695) 18.695 1.054 ( 0.000 -0.000 44.028) 44.028 3.782 ( -0.000 0.000 -1.911) 1.911 3.782 ( -0.000 0.000 -1.911) 1.911 4.189 ( 0.000 -0.000 0.757) 0.757 4.574 ( 0.000 -0.000 0.791) 0.791 4.574 ( 0.000 -0.000 0.791) 0.791 4.734 ( -0.000 0.000 -4.107) 4.107 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -9.190 9.190 15.396) 20.148 0.823 ( -11.890 11.890 15.030) 22.553 1.647 ( -8.621 8.621 37.917) 39.829 3.766 ( -0.986 0.986 -2.986) 3.296 3.788 ( -2.413 2.413 -3.361) 4.790 4.174 ( 1.361 -1.361 -0.109) 1.927 4.501 ( 4.534 -4.534 -1.318) 6.547 4.563 ( 1.917 -1.917 1.084) 2.920 4.730 ( -1.712 1.712 -2.483) 3.469 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -11.267 11.267 12.601) 20.314 1.267 ( -11.680 11.680 13.781) 21.512 2.285 ( -12.116 12.116 29.378) 34.010 3.754 ( -1.499 1.499 -4.257) 4.755 3.792 ( -2.153 2.153 -5.722) 6.482 4.132 ( 1.809 -1.809 -0.325) 2.579 4.367 ( 4.476 -4.476 -3.554) 7.260 4.512 ( 3.624 -3.624 1.313) 5.291 4.731 ( 0.079 -0.079 -0.690) 0.699 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -11.095 11.095 10.550) 18.908 1.673 ( -9.886 9.886 12.771) 18.935 2.864 ( -12.647 12.647 20.155) 26.946 3.733 ( -1.570 1.570 -5.453) 5.888 3.746 ( -1.263 1.263 -9.087) 9.261 4.096 ( 1.676 -1.676 1.546) 2.830 4.216 ( 4.389 -4.389 -4.405) 7.612 4.428 ( 4.903 -4.903 1.467) 7.087 4.707 ( 1.790 -1.790 0.027) 2.532 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -9.309 9.309 8.380) 15.606 2.009 ( -7.165 7.165 10.432) 14.542 3.314 ( -11.264 11.264 8.056) 17.851 3.658 ( -1.418 1.418 -9.712) 9.917 3.703 ( -1.601 1.601 -5.963) 6.379 4.041 ( 4.123 -4.123 -3.392) 6.746 4.126 ( 1.279 -1.279 4.941) 5.262 4.324 ( 5.419 -5.419 1.514) 7.812 4.646 ( 3.534 -3.534 0.086) 4.998 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -5.451 5.451 5.295) 9.352 2.226 ( -3.021 3.021 5.605) 7.048 3.489 ( -5.482 5.482 -11.283) 13.690 3.674 ( -5.991 5.991 -2.559) 8.850 3.680 ( -2.239 2.239 -4.901) 5.835 3.915 ( 3.303 -3.303 -0.952) 4.768 4.200 ( 0.967 -0.967 10.402) 10.491 4.220 ( 4.786 -4.786 1.350) 6.902 4.551 ( 4.511 -4.511 0.518) 6.400 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 2.206 -2.206 -1.614) 3.513 2.274 ( 0.528 -0.528 1.116) 1.343 3.474 ( -5.861 5.861 -11.296) 14.011 3.696 ( -1.774 1.774 -9.676) 9.996 3.707 ( -3.635 3.635 -1.869) 5.470 3.918 ( -0.043 0.043 6.052) 6.053 4.142 ( 2.913 -2.913 0.742) 4.186 4.249 ( 4.146 -4.146 5.698) 8.176 4.508 ( 0.937 -0.937 5.811) 5.960 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 6.530 -6.530 -8.099) 12.283 2.179 ( 6.558 -6.558 -2.517) 9.609 3.482 ( -2.481 2.481 -11.200) 11.737 3.583 ( -0.052 0.052 -8.408) 8.408 3.798 ( -3.786 3.786 1.710) 5.621 3.969 ( 2.737 -2.737 7.178) 8.155 4.108 ( -0.082 0.082 -0.594) 0.605 4.227 ( -0.315 0.315 2.778) 2.813 4.597 ( -0.638 0.638 7.262) 7.318 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 9.169 -9.169 -11.777) 17.517 1.933 ( 10.858 -10.858 -4.278) 15.940 3.188 ( 13.058 -13.058 -11.236) 21.616 3.611 ( -6.482 6.482 -6.883) 11.464 3.890 ( -0.776 0.776 3.787) 3.943 3.996 ( 0.791 -0.791 5.712) 5.820 4.142 ( -4.253 4.253 -1.956) 6.325 4.318 ( -2.900 2.900 4.403) 6.017 4.679 ( -0.308 0.308 4.746) 4.766 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 10.839 -10.839 -12.848) 20.001 1.595 ( 13.648 -13.648 -4.438) 19.805 2.676 ( 19.911 -19.911 -10.107) 29.917 3.676 ( -5.270 5.270 -5.856) 9.478 3.916 ( 1.575 -1.575 2.849) 3.616 4.061 ( -1.039 1.039 4.184) 4.435 4.248 ( -6.075 6.075 -1.396) 8.704 4.437 ( -2.346 2.346 4.945) 5.955 4.722 ( -0.139 0.139 1.911) 1.921 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 12.278 -12.278 -10.656) 20.373 1.209 ( 15.579 -15.579 -3.256) 22.271 2.051 ( 24.868 -24.868 -7.292) 35.916 3.720 ( -3.486 3.486 -3.797) 6.223 3.895 ( 2.120 -2.120 1.270) 3.256 4.126 ( -1.167 1.167 2.275) 2.810 4.372 ( -5.322 5.322 -0.569) 7.547 4.533 ( -1.212 1.212 4.256) 4.588 4.736 ( -0.528 0.528 -0.432) 0.863 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 13.524 -13.524 0.000) 19.126 0.809 ( 16.903 -16.903 0.000) 23.905 1.382 ( 28.348 -28.348 0.000) 40.090 3.759 ( -2.036 2.036 0.000) 2.879 3.854 ( 1.920 -1.920 0.000) 2.715 4.161 ( -0.645 0.645 0.000) 0.911 4.475 ( -3.787 3.787 0.000) 5.356 4.576 ( 0.052 -0.052 0.000) 0.073 4.750 ( -1.203 1.203 0.000) 1.701 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 -0.000 17.676) 17.676 0.862 ( 0.000 -0.000 17.676) 17.676 2.006 ( 0.000 -0.000 37.377) 37.377 3.715 ( -0.000 0.000 -3.908) 3.908 3.715 ( -0.000 0.000 -3.908) 3.908 4.148 ( -0.000 0.000 -5.806) 5.806 4.598 ( 0.000 -0.000 1.222) 1.222 4.598 ( 0.000 -0.000 1.222) 1.222 4.652 ( -0.000 0.000 -1.389) 1.389 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -6.044 6.044 15.815) 17.976 1.177 ( -8.972 8.972 15.356) 19.920 2.458 ( -4.278 4.278 30.460) 31.055 3.673 ( -0.802 0.802 -5.051) 5.177 3.679 ( -1.249 1.249 -5.877) 6.137 4.063 ( -0.808 0.808 -9.497) 9.565 4.510 ( 5.988 -5.988 2.372) 8.794 4.591 ( 1.875 -1.875 1.294) 2.950 4.710 ( -1.924 1.924 0.819) 2.842 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -8.502 8.502 13.366) 17.978 1.578 ( -10.640 10.640 13.167) 19.995 2.877 ( -6.445 6.445 18.878) 20.963 3.618 ( -0.612 0.612 -8.533) 8.576 3.632 ( -1.275 1.275 -6.243) 6.498 3.986 ( -2.205 2.205 -9.317) 9.825 4.403 ( 6.559 -6.559 4.826) 10.456 4.543 ( 3.543 -3.543 1.299) 5.176 4.741 ( 0.328 -0.328 1.466) 1.538 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -8.609 8.609 10.947) 16.373 1.950 ( -8.767 8.767 11.217) 16.719 3.154 ( -6.875 6.875 0.369) 9.730 3.534 ( -0.825 0.825 -6.786) 6.885 3.588 ( -1.665 1.665 -6.999) 7.385 3.948 ( -1.960 1.960 -6.198) 6.789 4.337 ( 5.209 -5.209 8.322) 11.114 4.460 ( 4.790 -4.790 1.241) 6.887 4.729 ( 2.399 -2.399 1.917) 3.897 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( -6.521 6.521 8.050) 12.242 2.217 ( -4.367 4.367 7.264) 9.534 3.206 ( -5.979 5.979 -13.644) 16.052 3.520 ( -3.157 3.157 -5.354) 6.971 3.556 ( -2.576 2.576 -6.580) 7.521 3.925 ( -0.286 0.286 -1.682) 1.729 4.355 ( 5.321 -5.321 1.132) 7.610 4.364 ( 2.247 -2.247 10.044) 10.535 4.679 ( 4.194 -4.194 3.216) 6.747 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( -1.946 1.946 4.135) 4.967 2.294 ( 1.446 -1.446 -0.225) 2.057 3.195 ( -6.547 6.547 -11.724) 14.939 3.519 ( -3.514 3.514 -8.434) 9.790 3.571 ( -4.555 4.555 -4.355) 7.776 3.948 ( -1.662 1.662 2.530) 3.453 4.247 ( 4.876 -4.876 0.947) 6.961 4.394 ( 3.746 -3.746 3.632) 6.424 4.647 ( 3.187 -3.187 8.159) 9.321 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 6.061 -6.061 -6.569) 10.799 2.288 ( 3.893 -3.893 0.239) 5.510 3.239 ( -6.674 6.674 -7.869) 12.288 3.488 ( -1.597 1.597 -7.473) 7.806 3.670 ( -6.618 6.618 -1.275) 9.446 4.051 ( -2.698 2.698 4.832) 6.156 4.157 ( 3.559 -3.559 0.555) 5.063 4.287 ( 5.259 -5.259 -0.570) 7.459 4.703 ( 1.363 -1.363 8.444) 8.662 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 9.137 -9.137 -8.403) 15.414 2.128 ( 8.761 -8.761 -1.721) 12.508 3.265 ( 0.571 -0.571 -6.399) 6.450 3.431 ( -1.814 1.814 -4.765) 5.411 3.830 ( -6.751 6.751 0.948) 9.595 4.094 ( 3.449 -3.449 3.238) 5.855 4.097 ( 1.622 -1.622 -0.312) 2.314 4.264 ( -4.076 4.076 1.136) 5.876 4.754 ( 1.287 -1.287 5.212) 5.521 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 11.301 -11.301 -6.301) 17.180 1.862 ( 12.149 -12.149 -1.641) 17.259 3.007 ( 14.530 -14.530 -4.022) 20.939 3.495 ( -5.720 5.720 -2.747) 8.543 3.961 ( -1.434 1.434 1.979) 2.834 4.077 ( 0.045 -0.045 1.506) 1.508 4.100 ( -3.984 3.984 -1.360) 5.796 4.393 ( -4.565 4.565 1.844) 6.714 4.764 ( 1.388 -1.388 2.020) 2.817 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 12.660 -12.660 0.000) 17.903 1.542 ( 14.389 -14.389 0.000) 20.349 2.557 ( 21.424 -21.424 0.000) 30.298 3.602 ( -4.790 4.790 0.000) 6.774 3.951 ( 1.911 -1.911 0.000) 2.702 4.108 ( -1.426 1.426 0.000) 2.016 4.230 ( -6.445 6.445 0.000) 9.114 4.500 ( -3.483 3.483 0.000) 4.926 4.744 ( 1.059 -1.059 0.000) 1.498 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 -0.000 16.329) 16.329 1.256 ( 0.000 -0.000 16.329) 16.329 2.734 ( 0.000 -0.000 23.532) 23.532 3.600 ( -0.000 0.000 -6.034) 6.034 3.600 ( -0.000 0.000 -6.034) 6.034 3.928 ( -0.000 0.000 -10.824) 10.824 4.628 ( 0.000 -0.000 1.246) 1.246 4.628 ( 0.000 -0.000 1.246) 1.246 4.687 ( 0.000 -0.000 3.552) 3.552 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -4.363 4.363 14.909) 16.136 1.526 ( -6.921 6.921 14.664) 17.631 2.954 ( -1.861 1.861 8.632) 9.024 3.523 ( 0.013 -0.013 -7.111) 7.111 3.532 ( -0.680 0.680 -7.108) 7.173 3.847 ( -1.533 1.533 -5.155) 5.592 4.580 ( 4.340 -4.340 3.018) 6.840 4.620 ( 1.849 -1.849 1.159) 2.860 4.757 ( -1.046 1.046 3.067) 3.405 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -6.442 6.442 12.758) 15.677 1.876 ( -8.921 8.921 12.458) 17.731 2.995 ( -2.493 2.493 -9.389) 10.029 3.450 ( -0.552 0.552 -6.282) 6.330 3.467 ( -1.293 1.293 -7.894) 8.103 3.869 ( -1.535 1.535 1.119) 2.443 4.524 ( 4.086 -4.086 5.112) 7.715 4.570 ( 3.504 -3.504 1.031) 5.061 4.796 ( 0.772 -0.772 3.310) 3.485 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -6.262 6.262 10.078) 13.416 2.188 ( -6.190 6.190 8.921) 12.499 2.913 ( -4.457 4.457 -15.338) 16.583 3.397 ( -1.488 1.488 -7.254) 7.553 3.415 ( -2.272 2.272 -7.736) 8.376 3.906 ( -0.302 0.302 0.991) 1.079 4.485 ( 4.738 -4.738 0.875) 6.757 4.516 ( 2.556 -2.556 6.173) 7.154 4.803 ( 2.382 -2.382 4.689) 5.774 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -3.543 3.543 6.426) 8.148 2.314 ( 0.263 -0.263 0.025) 0.372 2.908 ( -7.616 7.616 -9.103) 14.103 3.356 ( -2.579 2.579 -7.458) 8.302 3.408 ( -4.253 4.253 -5.856) 8.394 3.923 ( -1.225 1.225 0.339) 1.765 4.376 ( 5.265 -5.265 0.704) 7.480 4.513 ( 3.181 -3.181 2.986) 5.400 4.809 ( 2.737 -2.737 6.971) 7.974 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 4.459 -4.459 -5.394) 8.298 2.363 ( 1.198 -1.198 2.301) 2.857 3.013 ( -6.935 6.935 -3.753) 10.501 3.349 ( -3.321 3.321 -5.650) 7.347 3.487 ( -6.860 6.860 -2.664) 10.060 3.993 ( -4.127 4.127 1.203) 5.959 4.264 ( 4.896 -4.896 0.499) 6.942 4.424 ( 5.861 -5.861 0.306) 8.294 4.833 ( 2.124 -2.124 6.282) 6.963 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 7.618 -7.618 -4.290) 11.597 2.290 ( 5.872 -5.872 -0.031) 8.304 3.128 ( -5.800 5.800 -2.054) 8.456 3.365 ( -1.807 1.807 -2.863) 3.837 3.650 ( -8.280 8.280 -0.449) 11.719 4.128 ( -5.466 5.466 1.692) 7.913 4.166 ( 3.828 -3.828 0.208) 5.418 4.270 ( 6.600 -6.600 -0.465) 9.346 4.843 ( 1.940 -1.940 3.167) 4.190 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 10.104 -10.104 0.000) 14.289 2.107 ( 9.534 -9.534 0.000) 13.483 3.193 ( 1.803 -1.803 0.000) 2.550 3.373 ( -2.206 2.206 0.000) 3.119 3.841 ( -7.926 7.926 0.000) 11.209 4.094 ( 2.380 -2.380 0.000) 3.366 4.127 ( 4.010 -4.010 0.000) 5.671 4.281 ( -5.707 5.707 0.000) 8.070 4.816 ( 1.863 -1.863 0.000) 2.635 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.000 -0.000 14.778) 14.778 1.617 ( 0.000 -0.000 14.778) 14.778 2.948 ( -0.000 0.000 -6.565) 6.565 3.436 ( -0.000 0.000 -7.974) 7.974 3.436 ( -0.000 0.000 -7.974) 7.974 3.829 ( 0.000 -0.000 4.629) 4.629 4.654 ( 0.000 -0.000 1.013) 1.013 4.654 ( 0.000 -0.000 1.013) 1.013 4.787 ( 0.000 -0.000 4.747) 4.747 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -3.288 3.288 13.311) 14.099 1.851 ( -5.600 5.600 13.202) 15.396 2.818 ( -0.417 0.417 -15.235) 15.246 3.348 ( -0.695 0.695 -8.532) 8.589 3.349 ( -0.677 0.677 -8.367) 8.421 3.907 ( 0.161 -0.161 6.865) 6.869 4.638 ( 2.101 -2.101 1.991) 3.577 4.643 ( 1.840 -1.840 0.846) 2.737 4.846 ( -0.157 0.157 4.498) 4.504 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -4.813 4.813 10.837) 12.797 2.145 ( -6.852 6.852 10.286) 14.132 2.655 ( -2.108 2.108 -15.782) 16.061 3.274 ( -1.265 1.265 -8.281) 8.472 3.276 ( -1.640 1.640 -8.202) 8.523 3.947 ( 1.582 -1.582 3.246) 3.942 4.590 ( 3.491 -3.491 0.656) 4.980 4.621 ( 1.861 -1.861 2.928) 3.937 4.893 ( 0.682 -0.682 4.703) 4.801 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -4.082 4.082 7.174) 9.208 2.306 ( -0.475 0.475 -0.761) 1.015 2.641 ( -8.343 8.343 -4.606) 12.666 3.222 ( -1.971 1.971 -6.835) 7.382 3.247 ( -3.392 3.392 -6.181) 7.825 3.926 ( 1.366 -1.366 0.398) 1.973 4.500 ( 4.714 -4.714 0.454) 6.682 4.606 ( 2.286 -2.286 1.950) 3.776 4.925 ( 1.356 -1.356 4.701) 5.077 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 2.277 -2.277 -3.721) 4.921 2.394 ( -1.096 1.096 2.697) 3.110 2.826 ( -7.731 7.731 0.062) 10.933 3.218 ( -3.136 3.136 -3.656) 5.748 3.304 ( -6.014 6.014 -2.587) 8.890 3.926 ( -1.673 1.673 -0.035) 2.366 4.387 ( 5.236 -5.236 0.241) 7.408 4.547 ( 4.144 -4.144 0.530) 5.885 4.935 ( 1.786 -1.786 3.051) 3.960 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 4.838 -4.838 0.000) 6.842 2.390 ( 2.544 -2.544 0.000) 3.598 2.980 ( -6.047 6.047 0.000) 8.551 3.279 ( -3.645 3.645 0.000) 5.155 3.455 ( -7.902 7.902 0.000) 11.175 4.006 ( -4.950 4.950 0.000) 7.000 4.270 ( 4.896 -4.896 0.000) 6.924 4.427 ( 6.307 -6.307 0.000) 8.920 4.908 ( 2.035 -2.035 0.000) 2.878 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 0.000 -0.000 12.298) 12.298 1.934 ( 0.000 -0.000 12.298) 12.298 2.628 ( -0.000 0.000 -16.265) 16.265 3.240 ( -0.000 0.000 -8.577) 8.577 3.240 ( -0.000 0.000 -8.577) 8.577 3.996 ( 0.000 -0.000 6.622) 6.622 4.674 ( 0.000 -0.000 0.654) 0.654 4.674 ( 0.000 -0.000 0.654) 0.654 4.898 ( 0.000 -0.000 4.560) 4.560 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -2.556 2.556 9.611) 10.268 2.123 ( -4.738 4.738 9.632) 11.733 2.456 ( -0.412 0.412 -13.298) 13.310 3.155 ( -0.845 0.845 -7.421) 7.517 3.155 ( -0.831 0.831 -7.491) 7.582 4.034 ( 1.994 -1.994 3.466) 4.468 4.659 ( 1.840 -1.840 0.445) 2.640 4.672 ( 0.711 -0.711 0.923) 1.365 4.947 ( -0.087 0.087 3.655) 3.657 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -3.650 3.650 5.151) 7.292 2.282 ( -0.425 0.425 -1.150) 1.298 2.422 ( -7.694 7.694 -0.897) 10.918 3.111 ( -1.571 1.571 -4.588) 5.098 3.119 ( -2.176 2.176 -4.342) 5.322 3.991 ( 3.307 -3.307 0.776) 4.741 4.600 ( 3.488 -3.488 0.226) 4.938 4.662 ( 1.184 -1.184 0.785) 1.849 4.982 ( 0.200 -0.200 2.254) 2.272 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 0.945 -0.945 0.000) 1.337 2.365 ( -2.919 2.919 0.000) 4.129 2.636 ( -9.023 9.023 0.000) 12.760 3.130 ( -2.404 2.404 0.000) 3.400 3.166 ( -4.198 4.198 0.000) 5.937 3.929 ( 1.852 -1.852 0.000) 2.618 4.505 ( 4.707 -4.707 0.000) 6.656 4.626 ( 2.422 -2.422 0.000) 3.425 4.984 ( 0.921 -0.921 0.000) 1.302 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 0.000 -0.000 5.828) 5.828 2.157 ( 0.000 -0.000 5.828) 5.828 2.330 ( -0.000 0.000 -7.492) 7.492 3.073 ( -0.000 0.000 -4.667) 4.667 3.073 ( -0.000 0.000 -4.667) 4.667 4.094 ( 0.000 -0.000 1.937) 1.937 4.684 ( 0.000 -0.000 0.226) 0.226 4.684 ( 0.000 -0.000 0.226) 0.226 4.979 ( 0.000 -0.000 1.988) 1.988 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -2.249 2.249 0.000) 3.180 2.251 ( -4.220 4.220 0.000) 5.967 2.286 ( -0.728 0.728 0.000) 1.029 3.055 ( -0.848 0.848 0.000) 1.199 3.056 ( -0.964 0.964 0.000) 1.363 4.072 ( 2.662 -2.662 0.000) 3.764 4.664 ( 1.840 -1.840 0.000) 2.603 4.682 ( 0.326 -0.326 0.000) 0.461 4.993 ( -0.194 0.194 0.000) 0.274 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 9.265 15.634) 18.173 1.146 ( 0.000 18.785 13.798) 23.308 2.145 ( 0.000 12.278 33.184) 35.383 3.686 ( -0.000 -2.448 -4.244) 4.899 3.808 ( 0.000 6.907 -4.803) 8.413 4.146 ( -0.000 -0.502 -3.672) 3.707 4.421 ( -0.000 -9.464 -0.148) 9.465 4.577 ( -0.000 -2.158 0.246) 2.172 4.720 ( 0.000 1.554 -0.335) 1.590 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -7.857 9.737 13.537) 18.434 1.528 ( -3.020 16.639 12.774) 21.193 2.660 ( -4.521 12.993 24.590) 28.177 3.610 ( -3.177 -4.013 -5.955) 7.852 3.816 ( 1.808 7.601 -7.063) 10.533 4.091 ( -0.669 1.119 -6.581) 6.709 4.303 ( 1.981 -10.523 2.249) 10.942 4.520 ( 2.637 -4.769 0.388) 5.463 4.739 ( 0.645 0.835 0.923) 1.402 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -10.238 9.061 11.151) 17.643 1.881 ( -3.776 12.732 11.450) 17.534 3.088 ( -7.108 10.737 12.143) 17.699 3.527 ( -4.760 -4.809 -7.085) 9.797 3.780 ( 3.236 7.486 -8.453) 11.746 4.037 ( -1.708 1.513 -8.584) 8.882 4.207 ( 2.996 -8.785 7.360) 11.846 4.424 ( 3.299 -6.972 0.994) 7.778 4.735 ( 3.346 0.196 1.251) 3.577 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -9.126 7.340 8.410) 14.418 2.158 ( -2.602 7.629 8.583) 11.775 3.299 ( -8.471 3.134 -7.122) 11.503 3.480 ( -6.038 -1.419 -3.688) 7.216 3.741 ( 2.547 6.424 -5.564) 8.872 3.955 ( 0.138 -0.685 -6.897) 6.932 4.228 ( 1.142 -2.413 10.427) 10.763 4.316 ( 3.299 -7.357 2.151) 8.345 4.693 ( 6.424 -0.494 1.454) 6.605 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -4.585 3.762 4.321) 7.338 2.295 ( 0.754 1.721 3.351) 3.842 3.281 ( -9.494 -0.374 -11.721) 15.089 3.499 ( -7.526 0.258 -7.235) 10.442 3.737 ( -0.538 1.709 -2.163) 2.809 3.891 ( 0.286 0.997 -3.315) 3.474 4.226 ( 2.558 -3.907 2.454) 5.275 4.341 ( 2.182 0.422 9.371) 9.631 4.620 ( 8.080 -0.695 3.249) 8.737 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 6.625 14.982) 16.382 1.469 ( 0.000 15.568 14.052) 20.972 2.802 ( 0.000 5.993 21.129) 21.963 3.561 ( -0.000 -3.084 -6.427) 7.129 3.666 ( -0.000 5.368 -7.133) 8.927 3.956 ( -0.000 2.215 -10.020) 10.262 4.477 ( -0.000 -9.391 3.691) 10.091 4.595 ( -0.000 -3.192 1.283) 3.440 4.741 ( 0.000 1.821 1.905) 2.636 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -6.259 7.224 12.747) 15.933 1.820 ( -2.539 14.760 12.563) 19.548 3.040 ( -2.521 5.412 3.999) 7.185 3.459 ( -2.149 -3.591 -5.987) 7.305 3.635 ( 1.823 6.441 -7.725) 10.222 3.900 ( -1.517 2.422 -6.035) 6.678 4.410 ( 1.215 -8.847 5.218) 10.343 4.549 ( 2.481 -5.097 1.993) 6.009 4.776 ( 1.163 0.786 2.256) 2.657 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -8.567 6.392 10.021) 14.651 2.134 ( -2.423 10.327 10.292) 14.780 3.071 ( -4.502 3.398 -12.177) 13.419 3.396 ( -3.622 -2.397 -5.324) 6.871 3.610 ( 2.690 8.564 -6.906) 11.325 3.888 ( -2.138 -0.749 -2.418) 3.313 4.378 ( 0.144 -6.697 5.350) 8.573 4.482 ( 4.101 -4.990 4.710) 7.994 4.781 ( 3.722 -0.124 2.861) 4.696 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -7.020 3.832 6.341) 10.206 2.321 ( 0.572 3.722 4.917) 6.193 3.016 ( -7.327 3.261 -13.267) 15.503 3.356 ( -5.311 -1.480 -6.383) 8.435 3.607 ( 2.509 10.311 -7.113) 12.775 3.873 ( -3.600 -3.680 -0.525) 5.175 4.326 ( 1.580 -6.527 1.241) 6.829 4.485 ( 3.479 -1.199 7.363) 8.232 4.761 ( 5.685 -0.929 4.903) 7.565 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 1.185 -2.891 -2.907) 4.267 2.353 ( 2.039 0.664 2.347) 3.180 3.030 ( -10.353 2.344 -8.106) 13.356 3.345 ( -6.840 -0.517 -5.566) 8.834 3.635 ( 0.986 10.258 -4.898) 11.410 3.887 ( -7.109 -5.500 1.132) 9.059 4.258 ( 2.546 -1.921 0.705) 3.267 4.473 ( 7.714 -0.467 2.396) 8.091 4.764 ( 4.112 -1.085 7.551) 8.666 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 6.764 -6.772 -6.875) 11.785 2.303 ( 6.399 -4.404 0.060) 7.768 3.106 ( -11.453 1.109 -4.913) 12.511 3.365 ( -5.824 0.195 -4.028) 7.084 3.708 ( -1.891 6.935 -1.250) 7.296 3.917 ( -9.092 -8.440 1.178) 12.461 4.254 ( 1.976 4.210 0.156) 4.653 4.377 ( 11.632 2.071 1.335) 11.890 4.795 ( 2.431 -1.212 5.778) 6.385 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 9.973 -9.056 -5.191) 14.437 2.114 ( 10.085 -9.886 -1.013) 14.159 3.164 ( -4.680 -3.314 -2.913) 6.432 3.384 ( -2.891 2.088 -2.182) 4.181 3.785 ( -6.286 -2.445 1.054) 6.826 3.946 ( -8.590 -3.899 -0.428) 9.443 4.239 ( 7.576 3.920 0.060) 8.530 4.378 ( 3.680 9.273 1.616) 10.107 4.803 ( 1.989 -1.500 2.575) 3.582 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 12.393 -10.162 -0.000) 16.027 1.837 ( 11.842 -14.249 0.000) 18.527 3.005 ( 13.638 -10.618 -0.000) 17.284 3.469 ( -6.212 4.619 0.000) 7.741 3.822 ( -8.708 -7.218 0.000) 11.310 4.012 ( -8.722 -2.091 0.000) 8.970 4.240 ( 6.244 9.953 -0.000) 11.750 4.467 ( 0.811 7.721 -0.000) 7.764 4.776 ( 1.754 -1.540 -0.000) 2.335 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 4.304 13.550) 14.217 1.792 ( 0.000 13.114 13.637) 18.919 2.966 ( -0.000 1.553 -8.096) 8.244 3.410 ( -0.000 -2.084 -6.805) 7.117 3.490 ( -0.000 4.574 -8.109) 9.310 3.847 ( 0.000 1.198 2.663) 2.920 4.557 ( -0.000 -7.037 2.907) 7.614 4.631 ( -0.000 -2.331 1.733) 2.904 4.804 ( 0.000 0.824 3.545) 3.640 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -5.571 4.284 11.110) 13.146 2.105 ( -1.429 12.552 11.696) 17.216 2.843 ( -1.486 1.930 -15.581) 15.771 3.317 ( -1.782 -1.720 -7.187) 7.602 3.450 ( 1.146 6.779 -8.787) 11.157 3.890 ( -0.605 -1.722 3.065) 3.567 4.509 ( 0.059 -7.137 2.913) 7.709 4.612 ( 2.662 -2.335 3.119) 4.719 4.848 ( 1.099 0.144 4.072) 4.220 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -7.599 2.707 7.725) 11.170 2.332 ( 0.511 5.698 5.145) 7.694 2.748 ( -4.837 5.546 -11.528) 13.677 3.249 ( -3.223 -1.066 -6.448) 7.287 3.424 ( 1.490 9.188 -8.500) 12.605 3.884 ( -1.576 -4.091 0.509) 4.414 4.442 ( 1.099 -7.688 1.360) 7.884 4.602 ( 3.380 -0.732 3.833) 5.162 4.877 ( 2.640 -0.501 5.114) 5.778 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -1.775 -2.151 -1.192) 3.033 2.369 ( -0.469 1.973 1.016) 2.268 2.818 ( -7.528 4.864 -2.723) 9.367 3.224 ( -4.553 0.038 -4.452) 6.368 3.449 ( 0.502 11.849 -5.730) 13.172 3.873 ( -4.876 -3.923 0.008) 6.258 4.346 ( 2.274 -6.676 0.540) 7.073 4.580 ( 5.734 -0.259 1.798) 6.015 4.895 ( 3.084 -1.102 5.240) 6.179 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 3.909 -5.166 -3.799) 7.511 2.395 ( 2.440 -0.910 0.999) 2.789 2.929 ( -9.991 1.091 -1.455) 10.155 3.252 ( -5.758 0.929 -2.183) 6.228 3.552 ( -1.095 12.295 -1.931) 12.494 3.907 ( -9.059 -5.578 0.462) 10.649 4.266 ( 2.863 -1.829 0.092) 3.399 4.502 ( 9.596 0.120 0.508) 9.610 4.896 ( 2.741 -1.597 3.113) 4.445 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 7.300 -7.662 0.000) 10.583 2.303 ( 7.482 -5.403 -0.000) 9.229 3.052 ( -11.112 0.428 0.000) 11.121 3.317 ( -4.961 0.974 0.000) 5.056 3.692 ( -2.842 8.841 -0.000) 9.286 3.931 ( -10.003 -10.135 0.000) 14.240 4.253 ( 2.314 3.785 -0.000) 4.436 4.395 ( 11.450 3.695 -0.000) 12.031 4.864 ( 2.374 -1.819 -0.000) 2.991 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.000 2.030 11.178) 11.361 2.091 ( 0.000 11.619 11.784) 16.549 2.634 ( -0.000 0.800 -16.157) 16.176 3.232 ( -0.000 -0.677 -7.946) 7.975 3.287 ( -0.000 4.189 -8.978) 9.907 3.965 ( 0.000 -2.757 4.714) 5.461 4.608 ( -0.000 -5.258 1.532) 5.477 4.668 ( 0.000 -0.608 1.263) 1.402 4.901 ( 0.000 0.217 4.489) 4.494 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( -5.291 1.215 7.668) 9.395 2.320 ( 0.431 6.015 3.694) 7.072 2.520 ( -2.130 7.487 -7.389) 10.733 3.154 ( -1.538 0.053 -5.970) 6.165 3.244 ( 0.264 6.301 -8.274) 10.403 3.947 ( 0.446 -5.379 1.395) 5.575 4.551 ( 0.667 -6.666 1.054) 6.781 4.668 ( 1.864 -0.111 1.495) 2.392 4.950 ( 0.657 0.165 3.973) 4.031 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -3.084 -1.668 -0.019) 3.507 2.323 ( -3.469 1.152 -0.951) 3.777 2.674 ( -3.142 9.886 2.063) 10.577 3.134 ( -2.566 1.028 -2.811) 3.942 3.256 ( -0.537 9.777 -4.823) 10.916 3.889 ( -1.160 -5.338 -0.009) 5.463 4.461 ( 1.767 -7.630 0.394) 7.841 4.651 ( 3.601 0.034 0.851) 3.701 4.976 ( 1.580 -0.317 2.546) 3.014 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 1.226 -3.072 0.000) 3.308 2.395 ( -3.616 0.676 0.000) 3.679 2.809 ( -5.646 3.609 0.000) 6.701 3.169 ( -3.895 1.333 0.000) 4.117 3.376 ( -1.153 12.889 -0.000) 12.941 3.872 ( -5.221 -3.702 0.000) 6.400 4.353 ( 2.508 -6.724 0.000) 7.177 4.599 ( 6.376 -0.132 -0.000) 6.377 4.960 ( 2.382 -1.109 -0.000) 2.627 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -0.000 0.145 5.158) 5.160 2.291 ( -0.000 4.610 1.761) 4.935 2.358 ( 0.000 7.786 -3.233) 8.431 3.082 ( 0.000 0.759 -3.853) 3.927 3.107 ( 0.000 3.212 -5.376) 6.262 4.031 ( -0.000 -5.119 1.246) 5.269 4.630 ( 0.000 -4.576 0.473) 4.600 4.687 ( -0.000 0.233 0.392) 0.456 4.984 ( 0.000 0.447 2.096) 2.143 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -4.543 -0.786 0.000) 4.611 2.276 ( -0.806 -0.157 0.000) 0.821 2.529 ( -0.980 13.994 -0.000) 14.028 3.082 ( -1.047 1.455 -0.000) 1.792 3.125 ( -0.662 5.755 -0.000) 5.793 3.961 ( 0.765 -6.498 0.000) 6.542 4.563 ( 0.970 -6.498 0.000) 6.570 4.684 ( 1.614 0.292 -0.000) 1.640 5.000 ( 0.443 0.380 -0.000) 0.583 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.000 7.246 10.593) 12.834 2.106 ( 0.000 11.909 11.363) 16.460 3.018 ( -0.000 2.609 -11.391) 11.686 3.355 ( -0.000 -2.283 -4.930) 5.433 3.646 ( 0.000 8.684 -7.278) 11.330 3.857 ( -0.000 -1.081 -2.362) 2.598 4.378 ( -0.000 -7.298 4.790) 8.730 4.532 ( -0.000 -6.112 4.674) 7.694 4.827 ( 0.000 1.311 2.724) 3.022 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -4.659 5.756 7.502) 10.542 2.327 ( 0.068 5.823 7.488) 9.486 2.903 ( -2.315 2.640 -13.614) 14.060 3.279 ( -1.595 -1.444 -5.903) 6.283 3.659 ( 1.579 9.858 -7.864) 12.709 3.804 ( -1.989 -5.467 -1.790) 6.086 4.341 ( 0.123 -6.525 2.361) 6.940 4.542 ( 1.317 -3.005 7.734) 8.401 4.863 ( 2.468 1.130 3.440) 4.382 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -5.111 2.798 3.145) 6.622 2.391 ( 1.130 0.263 -0.194) 1.177 2.848 ( -4.314 1.982 -7.590) 8.953 3.231 ( -3.166 -0.514 -4.845) 5.810 3.655 ( 0.552 4.752 -4.858) 6.818 3.756 ( -3.919 -3.160 -2.980) 5.851 4.295 ( 0.866 -3.201 1.392) 3.596 4.585 ( 2.448 -0.575 5.677) 6.209 4.876 ( 4.512 0.452 4.494) 6.384 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -0.000 3.609 8.127) 8.892 2.337 ( -0.000 6.923 6.731) 9.656 2.694 ( 0.000 4.875 -12.072) 13.019 3.213 ( -0.000 -0.830 -6.264) 6.319 3.443 ( 0.000 9.429 -9.439) 13.342 3.864 ( -0.000 -6.032 0.978) 6.111 4.453 ( 0.000 -7.590 1.990) 7.846 4.643 ( 0.000 -1.451 3.742) 4.013 4.910 ( 0.000 0.683 4.357) 4.411 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -4.101 1.720 4.169) 6.096 2.360 ( -0.155 -0.273 -5.461) 5.470 2.727 ( -1.111 6.791 0.726) 6.919 3.158 ( -1.382 0.130 -3.911) 4.150 3.462 ( 0.383 11.928 -7.753) 14.231 3.792 ( -1.875 -8.078 -0.232) 8.296 4.380 ( 0.704 -6.899 1.093) 7.021 4.663 ( 1.611 -0.253 2.783) 3.226 4.957 ( 1.667 0.401 3.928) 4.286 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 0.266 -1.873 -2.295) 2.974 2.345 ( -5.499 0.843 -0.857) 5.629 2.795 ( -0.701 0.836 0.580) 1.235 3.154 ( -2.734 0.543 -1.690) 3.259 3.540 ( -0.396 12.338 -3.253) 12.765 3.733 ( -5.508 -8.637 -0.216) 10.246 4.316 ( 1.520 -2.709 0.470) 3.142 4.656 ( 3.790 0.317 1.185) 3.984 4.967 ( 2.987 -0.436 2.405) 3.860 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 4.178 -4.085 -0.000) 5.843 2.404 ( -1.282 -0.297 0.000) 1.316 2.807 ( -5.967 -3.234 0.000) 6.787 3.194 ( -4.570 0.856 0.000) 4.649 3.659 ( -2.195 6.157 -0.000) 6.537 3.712 ( -7.225 -6.242 0.000) 9.548 4.304 ( 1.873 3.474 -0.000) 3.947 4.611 ( 6.435 1.086 -0.000) 6.526 4.933 ( 3.568 -1.165 -0.000) 3.754 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -0.000 0.331 3.265) 3.281 2.297 ( -0.000 -0.681 -5.071) 5.117 2.651 ( 0.000 11.340 3.702) 11.929 3.105 ( -0.000 1.094 -2.351) 2.593 3.250 ( 0.000 9.888 -5.917) 11.523 3.876 ( -0.000 -7.924 0.122) 7.925 4.482 ( 0.000 -7.693 0.605) 7.717 4.693 ( -0.000 0.262 0.896) 0.934 4.996 ( 0.000 0.536 2.268) 2.330 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -2.013 -0.967 0.000) 2.233 2.275 ( -2.951 0.106 0.000) 2.953 2.771 ( 0.413 5.603 -0.000) 5.618 3.113 ( -1.148 1.023 0.000) 1.538 3.357 ( -0.543 13.420 -0.000) 13.431 3.788 ( -1.850 -8.371 0.000) 8.573 4.393 ( 0.918 -6.858 0.000) 6.919 4.692 ( 1.830 0.337 -0.000) 1.861 5.007 ( 1.304 0.161 -0.000) 1.314 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -0.000 0.664 0.670) 0.944 2.282 ( -0.000 -0.508 -4.451) 4.480 2.805 ( 0.000 2.301 2.058) 3.087 3.123 ( -0.000 0.228 -1.518) 1.535 3.532 ( 0.000 11.332 -4.204) 12.086 3.669 ( 0.000 -9.515 -0.250) 9.518 4.334 ( 0.000 -2.980 0.688) 3.058 4.696 ( -0.000 -0.016 1.497) 1.497 5.006 ( 0.000 0.266 2.013) 2.030 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/19773 10.0 4078.804 4078.804 4078.804 -0.000 -0.000 0.000 3/19773 20.0 326.238 326.238 326.238 -0.000 -0.000 0.000 3/19773 30.0 87.998 87.998 87.998 -0.000 -0.000 0.000 3/19773 40.0 45.517 45.517 45.517 -0.000 -0.000 0.000 3/19773 50.0 31.048 31.048 31.048 -0.000 -0.000 0.000 3/19773 60.0 24.059 24.059 24.059 -0.000 -0.000 0.000 3/19773 70.0 19.907 19.907 19.907 -0.000 -0.000 0.000 3/19773 80.0 17.106 17.106 17.106 -0.000 -0.000 0.000 3/19773 90.0 15.058 15.058 15.058 -0.000 -0.000 0.000 3/19773 100.0 13.479 13.479 13.479 -0.000 -0.000 0.000 3/19773 110.0 12.216 12.216 12.216 -0.000 -0.000 0.000 3/19773 120.0 11.179 11.179 11.179 -0.000 -0.000 0.000 3/19773 130.0 10.309 10.309 10.309 -0.000 -0.000 0.000 3/19773 140.0 9.568 9.568 9.568 -0.000 -0.000 0.000 3/19773 150.0 8.928 8.928 8.928 -0.000 -0.000 0.000 3/19773 160.0 8.369 8.369 8.369 -0.000 -0.000 0.000 3/19773 170.0 7.877 7.877 7.877 -0.000 -0.000 0.000 3/19773 180.0 7.440 7.440 7.440 -0.000 -0.000 0.000 3/19773 190.0 7.049 7.049 7.049 -0.000 -0.000 0.000 3/19773 200.0 6.698 6.698 6.698 -0.000 -0.000 0.000 3/19773 210.0 6.380 6.380 6.380 -0.000 -0.000 0.000 3/19773 220.0 6.091 6.091 6.091 -0.000 -0.000 0.000 3/19773 230.0 5.827 5.827 5.827 -0.000 -0.000 0.000 3/19773 240.0 5.585 5.585 5.585 -0.000 -0.000 0.000 3/19773 250.0 5.362 5.362 5.362 -0.000 -0.000 0.000 3/19773 260.0 5.157 5.157 5.157 -0.000 -0.000 0.000 3/19773 270.0 4.967 4.967 4.967 -0.000 -0.000 0.000 3/19773 280.0 4.790 4.790 4.790 -0.000 -0.000 0.000 3/19773 290.0 4.625 4.625 4.625 -0.000 -0.000 0.000 3/19773 300.0 4.472 4.472 4.472 -0.000 -0.000 0.000 3/19773 310.0 4.328 4.328 4.328 -0.000 -0.000 0.000 3/19773 320.0 4.193 4.193 4.193 -0.000 -0.000 0.000 3/19773 330.0 4.066 4.066 4.066 -0.000 -0.000 0.000 3/19773 340.0 3.947 3.947 3.947 -0.000 -0.000 0.000 3/19773 350.0 3.835 3.835 3.835 -0.000 -0.000 0.000 3/19773 360.0 3.728 3.728 3.728 -0.000 -0.000 0.000 3/19773 370.0 3.628 3.628 3.628 -0.000 -0.000 0.000 3/19773 380.0 3.533 3.533 3.533 -0.000 -0.000 0.000 3/19773 390.0 3.442 3.442 3.442 -0.000 -0.000 0.000 3/19773 400.0 3.357 3.357 3.357 -0.000 -0.000 0.000 3/19773 410.0 3.275 3.275 3.275 -0.000 -0.000 0.000 3/19773 420.0 3.197 3.197 3.197 -0.000 -0.000 0.000 3/19773 430.0 3.123 3.123 3.123 -0.000 -0.000 0.000 3/19773 440.0 3.052 3.052 3.052 -0.000 -0.000 0.000 3/19773 450.0 2.985 2.985 2.985 -0.000 -0.000 0.000 3/19773 460.0 2.920 2.920 2.920 -0.000 -0.000 0.000 3/19773 470.0 2.858 2.858 2.858 -0.000 -0.000 0.000 3/19773 480.0 2.798 2.798 2.798 -0.000 -0.000 0.000 3/19773 490.0 2.741 2.741 2.741 -0.000 -0.000 0.000 3/19773 500.0 2.687 2.687 2.687 -0.000 -0.000 0.000 3/19773 510.0 2.634 2.634 2.634 -0.000 -0.000 0.000 3/19773 520.0 2.584 2.584 2.584 -0.000 -0.000 0.000 3/19773 530.0 2.535 2.535 2.535 -0.000 -0.000 0.000 3/19773 540.0 2.488 2.488 2.488 -0.000 -0.000 0.000 3/19773 550.0 2.443 2.443 2.443 -0.000 -0.000 0.000 3/19773 560.0 2.399 2.399 2.399 -0.000 -0.000 0.000 3/19773 570.0 2.357 2.357 2.357 -0.000 -0.000 0.000 3/19773 580.0 2.317 2.317 2.317 -0.000 -0.000 0.000 3/19773 590.0 2.278 2.278 2.278 -0.000 -0.000 0.000 3/19773 600.0 2.240 2.240 2.240 -0.000 -0.000 0.000 3/19773 610.0 2.203 2.203 2.203 -0.000 -0.000 0.000 3/19773 620.0 2.168 2.168 2.168 -0.000 -0.000 0.000 3/19773 630.0 2.133 2.133 2.133 -0.000 -0.000 0.000 3/19773 640.0 2.100 2.100 2.100 -0.000 -0.000 0.000 3/19773 650.0 2.068 2.068 2.068 -0.000 -0.000 0.000 3/19773 660.0 2.036 2.036 2.036 -0.000 -0.000 0.000 3/19773 670.0 2.006 2.006 2.006 -0.000 -0.000 0.000 3/19773 680.0 1.977 1.977 1.977 -0.000 -0.000 0.000 3/19773 690.0 1.948 1.948 1.948 -0.000 -0.000 0.000 3/19773 700.0 1.920 1.920 1.920 -0.000 -0.000 0.000 3/19773 710.0 1.893 1.893 1.893 -0.000 -0.000 0.000 3/19773 720.0 1.867 1.867 1.867 -0.000 -0.000 0.000 3/19773 730.0 1.841 1.841 1.841 -0.000 -0.000 0.000 3/19773 740.0 1.817 1.817 1.817 -0.000 -0.000 0.000 3/19773 750.0 1.792 1.792 1.792 -0.000 -0.000 0.000 3/19773 760.0 1.769 1.769 1.769 -0.000 -0.000 0.000 3/19773 770.0 1.746 1.746 1.746 -0.000 -0.000 0.000 3/19773 780.0 1.724 1.724 1.724 -0.000 -0.000 0.000 3/19773 790.0 1.702 1.702 1.702 -0.000 -0.000 0.000 3/19773 800.0 1.680 1.680 1.680 -0.000 -0.000 0.000 3/19773 810.0 1.660 1.660 1.660 -0.000 -0.000 0.000 3/19773 820.0 1.640 1.640 1.640 -0.000 -0.000 0.000 3/19773 830.0 1.620 1.620 1.620 -0.000 -0.000 0.000 3/19773 840.0 1.601 1.601 1.601 -0.000 -0.000 0.000 3/19773 850.0 1.582 1.582 1.582 -0.000 -0.000 0.000 3/19773 860.0 1.563 1.563 1.563 -0.000 -0.000 0.000 3/19773 870.0 1.545 1.545 1.545 -0.000 -0.000 0.000 3/19773 880.0 1.528 1.528 1.528 -0.000 -0.000 0.000 3/19773 890.0 1.511 1.511 1.511 -0.000 -0.000 0.000 3/19773 900.0 1.494 1.494 1.494 -0.000 -0.000 0.000 3/19773 910.0 1.478 1.478 1.478 -0.000 -0.000 0.000 3/19773 920.0 1.462 1.462 1.462 -0.000 -0.000 0.000 3/19773 930.0 1.446 1.446 1.446 -0.000 -0.000 0.000 3/19773 940.0 1.430 1.430 1.430 -0.000 -0.000 0.000 3/19773 950.0 1.415 1.415 1.415 -0.000 -0.000 0.000 3/19773 960.0 1.401 1.401 1.401 -0.000 -0.000 0.000 3/19773 970.0 1.386 1.386 1.386 -0.000 -0.000 0.000 3/19773 980.0 1.372 1.372 1.372 -0.000 -0.000 0.000 3/19773 990.0 1.358 1.358 1.358 -0.000 -0.000 0.000 3/19773 1000.0 1.345 1.345 1.345 -0.000 -0.000 0.000 3/19773 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|