----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:20:03]------------------------- 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 2.948767700000000 2.948767700000000 b 2.948767700000000 0.000000000000000 2.948767700000000 c 2.948767700000000 2.948767700000000 0.000000000000000 Atomic positions (fractional): *1 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 *2 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 *3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.897535400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.897535400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.897535400000000 Atomic positions (fractional): *1 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 1 2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 1 3 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 1 4 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 1 *5 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 2 6 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 2 7 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 2 8 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 2 *9 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 3 10 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 3 11 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 3 12 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.795070800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.795070800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.795070800000000 Atomic positions (fractional): *1 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 1 2 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 1 3 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 1 4 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 1 5 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 1 6 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 1 7 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 1 8 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 1 9 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 1 10 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 1 11 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 1 12 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 1 13 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 1 14 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 1 15 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 1 16 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 1 17 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 1 18 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 1 19 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 1 20 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 1 21 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 1 22 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 1 23 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 1 24 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 1 25 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 1 26 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 1 27 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 1 28 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 1 29 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 1 30 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 1 31 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 1 32 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 1 *33 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 2 34 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 2 35 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 2 36 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 2 37 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 2 38 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 2 39 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 2 40 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 2 41 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 2 42 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 2 43 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 2 44 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 2 45 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 2 46 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 2 47 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 2 48 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 2 49 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 2 50 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 2 51 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 2 52 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 2 53 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 2 54 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 2 55 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 2 56 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 2 57 Nb 0.25000000000000 0.25000000000000 0.00000000000000 92.906 > 2 58 Nb 0.75000000000000 0.25000000000000 0.00000000000000 92.906 > 2 59 Nb 0.25000000000000 0.75000000000000 0.00000000000000 92.906 > 2 60 Nb 0.75000000000000 0.75000000000000 0.00000000000000 92.906 > 2 61 Nb 0.25000000000000 0.25000000000000 0.50000000000000 92.906 > 2 62 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 > 2 63 Nb 0.25000000000000 0.75000000000000 0.50000000000000 92.906 > 2 64 Nb 0.75000000000000 0.75000000000000 0.50000000000000 92.906 > 2 *65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 3 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 3 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 3 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 3 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 3 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 3 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 3 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 3 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 3 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 3 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 3 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 3 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 3 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 3 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 3 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 3 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 3 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 3 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 3 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 3 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 3 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 3 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 3 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 3 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 3 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 3 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 3 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 3 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 3 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 3 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 3 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 24.2495909 0.0000000 0.0000000 0.0000000 24.2495909 0.0000000 0.0000000 0.0000000 24.2495909 -------------------------- Born effective charges -------------------------- 1 Fe -7.6372814 0.0000000 0.0000000 0.0000000 -7.6372814 0.0000000 0.0000000 0.0000000 -7.6372814 2 Nb 5.0331255 0.0000000 0.0000000 0.0000000 5.0331255 0.0000000 0.0000000 0.0000000 5.0331255 3 Sb 2.6041559 0.0000000 0.0000000 0.0000000 2.6041559 0.0000000 0.0000000 0.0000000 2.6041559 ---------------------------------------------------------------------------- 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: 0.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.034 --------------------------------- 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 23:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:07]------------------------- 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 2.948767700000000 2.948767700000000 b 2.948767700000000 0.000000000000000 2.948767700000000 c 2.948767700000000 2.948767700000000 0.000000000000000 Atomic positions (fractional): 1 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 2 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.795070800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.795070800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.795070800000000 Atomic positions (fractional): 1 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 1 2 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 1 3 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 1 4 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 1 5 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 1 6 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 1 7 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 1 8 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 1 9 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 1 10 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 1 11 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 1 12 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 1 13 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 1 14 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 1 15 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 1 16 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 1 17 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 1 18 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 1 19 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 1 20 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 1 21 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 1 22 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 1 23 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 1 24 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 1 25 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 1 26 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 1 27 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 1 28 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 1 29 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 1 30 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 1 31 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 1 32 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 1 33 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 33 34 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 33 35 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 33 36 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 33 37 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 33 38 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 33 39 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 33 40 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 33 41 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 33 42 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 33 43 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 33 44 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 33 45 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 33 46 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 33 47 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 33 48 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 33 49 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 33 50 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 33 51 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 33 52 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 33 53 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 33 54 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 33 55 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 33 56 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 33 57 Nb 0.25000000000000 0.25000000000000 0.00000000000000 92.906 > 33 58 Nb 0.75000000000000 0.25000000000000 0.00000000000000 92.906 > 33 59 Nb 0.25000000000000 0.75000000000000 0.00000000000000 92.906 > 33 60 Nb 0.75000000000000 0.75000000000000 0.00000000000000 92.906 > 33 61 Nb 0.25000000000000 0.25000000000000 0.50000000000000 92.906 > 33 62 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 > 33 63 Nb 0.25000000000000 0.75000000000000 0.50000000000000 92.906 > 33 64 Nb 0.75000000000000 0.75000000000000 0.50000000000000 92.906 > 33 65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 24.2495909 0.0000000 0.0000000 0.0000000 24.2495909 0.0000000 0.0000000 0.0000000 24.2495909 -------------------------- Born effective charges -------------------------- 1 Fe -7.6372814 0.0000000 0.0000000 0.0000000 -7.6372814 0.0000000 0.0000000 0.0000000 -7.6372814 2 Nb 5.0331255 0.0000000 0.0000000 0.0000000 5.0331255 0.0000000 0.0000000 0.0000000 5.0331255 3 Sb 2.6041559 0.0000000 0.0000000 0.0000000 2.6041559 0.0000000 0.0000000 0.0000000 2.6041559 ---------------------------------------------------------------------------- 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: 0.00000005 (xyz) 0.00000005 (xyz) 0.00000005 (xyz) 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 23:20:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:10]------------------------- 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 2.948767700000000 2.948767700000000 b 2.948767700000000 0.000000000000000 2.948767700000000 c 2.948767700000000 2.948767700000000 0.000000000000000 Atomic positions (fractional): 1 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 2 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.795070800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.795070800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.795070800000000 Atomic positions (fractional): 1 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 1 2 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 1 3 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 1 4 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 1 5 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 1 6 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 1 7 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 1 8 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 1 9 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 1 10 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 1 11 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 1 12 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 1 13 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 1 14 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 1 15 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 1 16 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 1 17 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 1 18 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 1 19 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 1 20 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 1 21 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 1 22 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 1 23 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 1 24 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 1 25 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 1 26 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 1 27 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 1 28 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 1 29 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 1 30 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 1 31 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 1 32 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 1 33 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 33 34 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 33 35 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 33 36 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 33 37 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 33 38 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 33 39 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 33 40 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 33 41 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 33 42 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 33 43 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 33 44 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 33 45 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 33 46 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 33 47 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 33 48 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 33 49 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 33 50 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 33 51 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 33 52 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 33 53 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 33 54 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 33 55 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 33 56 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 33 57 Nb 0.25000000000000 0.25000000000000 0.00000000000000 92.906 > 33 58 Nb 0.75000000000000 0.25000000000000 0.00000000000000 92.906 > 33 59 Nb 0.25000000000000 0.75000000000000 0.00000000000000 92.906 > 33 60 Nb 0.75000000000000 0.75000000000000 0.00000000000000 92.906 > 33 61 Nb 0.25000000000000 0.25000000000000 0.50000000000000 92.906 > 33 62 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 > 33 63 Nb 0.25000000000000 0.75000000000000 0.50000000000000 92.906 > 33 64 Nb 0.75000000000000 0.75000000000000 0.50000000000000 92.906 > 33 65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 24.2495909 0.0000000 0.0000000 0.0000000 24.2495909 0.0000000 0.0000000 0.0000000 24.2495909 -------------------------- Born effective charges -------------------------- 1 Fe -7.6372814 0.0000000 0.0000000 0.0000000 -7.6372814 0.0000000 0.0000000 0.0000000 -7.6372814 2 Nb 5.0331255 0.0000000 0.0000000 0.0000000 5.0331255 0.0000000 0.0000000 0.0000000 5.0331255 3 Sb 2.6041559 0.0000000 0.0000000 0.0000000 2.6041559 0.0000000 0.0000000 0.0000000 2.6041559 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xyz) 0.00000005 (xyz) 0.00000005 (xyz) 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 ... [ 15 15 15 ] 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: 1.12, Number of G-points: 307, Lambda: 0.57 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 120 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 6.314 ( 0.000 0.000 -0.000) 0.000 6.314 ( -0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 -0.000) 0.000 8.090 ( 0.000 0.000 -0.000) 0.000 8.090 ( 0.000 0.000 -0.000) 0.000 8.090 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -19.880 19.880 19.880) 34.434 0.675 ( -19.880 19.880 19.880) 34.434 1.122 ( -32.721 32.721 32.721) 56.675 6.305 ( 0.506 -0.506 -0.506) 0.877 6.305 ( 0.506 -0.506 -0.506) 0.877 6.366 ( -0.107 0.107 0.107) 0.186 8.090 ( 0.032 -0.032 -0.032) 0.055 8.090 ( 0.032 -0.032 -0.032) 0.055 10.629 ( 1.871 -1.871 -1.871) 3.241 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -19.731 19.731 19.731) 34.175 1.347 ( -19.731 19.731 19.731) 34.175 2.207 ( -31.114 31.114 31.114) 53.891 6.277 ( 1.189 -1.189 -1.189) 2.059 6.277 ( 1.189 -1.189 -1.189) 2.059 6.369 ( -0.035 0.035 0.035) 0.061 8.084 ( 0.354 -0.354 -0.354) 0.612 8.084 ( 0.354 -0.354 -0.354) 0.612 10.531 ( 3.911 -3.911 -3.911) 6.775 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -19.319 19.319 19.319) 33.462 2.010 ( -19.319 19.319 19.319) 33.462 3.221 ( -28.493 28.493 28.493) 49.352 6.221 ( 2.205 -2.205 -2.205) 3.819 6.221 ( 2.205 -2.205 -2.205) 3.819 6.366 ( 0.245 -0.245 -0.245) 0.424 8.062 ( 1.009 -1.009 -1.009) 1.747 8.062 ( 1.009 -1.009 -1.009) 1.747 10.362 ( 6.075 -6.075 -6.075) 10.523 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -18.440 18.440 18.440) 31.939 2.652 ( -18.440 18.440 18.440) 31.939 4.127 ( -24.751 24.751 24.751) 42.869 6.123 ( 3.614 -3.614 -3.614) 6.260 6.123 ( 3.614 -3.614 -3.614) 6.260 6.354 ( 0.380 -0.380 -0.380) 0.658 8.015 ( 1.722 -1.722 -1.722) 2.983 8.015 ( 1.722 -1.722 -1.722) 2.983 10.121 ( 8.031 -8.031 -8.031) 13.910 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( -16.740 16.740 16.740) 28.994 3.252 ( -16.740 16.740 16.740) 28.994 4.880 ( -19.198 19.198 19.198) 33.252 5.974 ( 5.192 -5.192 -5.192) 8.992 5.974 ( 5.192 -5.192 -5.192) 8.992 6.352 ( -0.537 0.537 0.537) 0.929 7.950 ( 2.051 -2.051 -2.051) 3.552 7.950 ( 2.051 -2.051 -2.051) 3.552 9.827 ( 9.114 -9.114 -9.114) 15.787 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.768 ( -13.302 13.302 13.302) 23.040 3.768 ( -13.302 13.302 13.302) 23.040 5.395 ( -10.767 10.767 10.767) 18.649 5.780 ( 5.949 -5.949 -5.949) 10.305 5.780 ( 5.949 -5.949 -5.949) 10.305 6.411 ( -3.079 3.079 3.079) 5.334 7.884 ( 1.675 -1.675 -1.675) 2.901 7.884 ( 1.675 -1.675 -1.675) 2.901 9.526 ( 8.119 -8.119 -8.119) 14.063 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.108 ( -5.768 5.768 5.768) 9.990 4.108 ( -5.768 5.768 5.768) 9.990 5.609 ( 3.244 -3.244 -3.244) 5.618 5.609 ( 3.244 -3.244 -3.244) 5.618 5.614 ( -2.758 2.758 2.758) 4.777 6.525 ( -2.525 2.525 2.525) 4.374 7.844 ( 0.645 -0.645 -0.645) 1.117 7.844 ( 0.645 -0.645 -0.645) 1.117 9.318 ( 3.509 -3.509 -3.509) 6.078 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.000 0.000 28.237) 28.237 0.649 ( -0.000 0.000 28.237) 28.237 1.416 ( -0.000 0.000 61.926) 61.926 6.271 ( 0.000 -0.000 -8.165) 8.165 6.353 ( -0.000 0.000 3.423) 3.423 6.353 ( -0.000 0.000 3.423) 3.423 8.065 ( 0.000 -0.000 -2.222) 2.222 8.065 ( 0.000 -0.000 -2.222) 2.222 10.655 ( 0.000 -0.000 -0.481) 0.481 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -13.798 13.798 23.424) 30.487 1.206 ( -17.714 17.714 22.935) 33.964 2.233 ( -11.360 11.360 55.953) 58.213 6.156 ( -0.296 0.296 -11.444) 11.452 6.381 ( 1.734 -1.734 4.698) 5.299 6.402 ( 0.053 -0.053 4.020) 4.020 8.040 ( -0.489 0.489 -3.283) 3.355 8.066 ( -2.036 2.036 -2.853) 4.054 10.594 ( 4.111 -4.111 -1.454) 5.992 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -17.752 17.752 19.367) 31.707 1.876 ( -18.893 18.893 21.357) 34.206 3.137 ( -16.129 16.129 47.220) 52.441 6.028 ( -1.781 1.781 -15.381) 15.586 6.377 ( 3.697 -3.697 5.305) 7.448 6.437 ( 1.410 -1.410 4.957) 5.343 8.010 ( -0.582 0.582 -4.254) 4.333 8.074 ( -1.114 1.114 -2.459) 2.921 10.444 ( 6.504 -6.504 -3.837) 9.967 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( -18.901 18.901 16.407) 31.363 2.534 ( -18.069 18.069 20.929) 33.030 4.000 ( -16.976 16.976 38.221) 45.136 5.888 ( -2.765 2.765 -18.546) 18.954 6.327 ( 5.974 -5.974 4.951) 9.792 6.451 ( 2.685 -2.685 5.692) 6.842 7.968 ( -0.269 0.269 -4.902) 4.916 8.056 ( 0.543 -0.543 -1.813) 1.969 10.216 ( 8.285 -8.285 -6.667) 13.481 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -18.645 18.645 13.614) 29.675 3.158 ( -16.374 16.374 19.995) 30.594 4.738 ( -15.011 15.011 26.258) 33.766 5.744 ( -3.311 3.311 -17.775) 18.381 6.213 ( 8.437 -8.437 3.431) 12.415 6.448 ( 3.326 -3.326 6.306) 7.867 7.913 ( 0.112 -0.112 -4.854) 4.857 8.012 ( 1.961 -1.961 -0.729) 2.868 9.926 ( 9.309 -9.309 -9.036) 15.968 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.497 ( -16.957 16.957 10.543) 26.195 3.707 ( -13.073 13.073 17.021) 25.130 5.180 ( -9.804 9.804 -3.152) 14.219 5.711 ( -3.792 3.792 2.505) 5.919 6.023 ( 10.444 -10.444 0.868) 14.796 6.455 ( 2.031 -2.031 6.342) 6.962 7.859 ( 0.145 -0.145 -3.845) 3.850 7.961 ( 2.722 -2.722 1.514) 4.137 9.608 ( 8.713 -8.713 -9.938) 15.830 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.936 ( -12.486 12.486 6.821) 18.929 4.081 ( -6.095 6.095 7.447) 11.391 5.204 ( -8.685 8.685 -19.019) 22.640 5.776 ( 10.143 -10.143 -1.914) 14.472 5.893 ( 1.350 -1.350 17.224) 17.330 6.503 ( -0.907 0.907 3.343) 3.580 7.827 ( -0.330 0.330 -2.029) 2.082 7.930 ( 3.172 -3.172 4.798) 6.569 9.343 ( 4.837 -4.837 -7.850) 10.412 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.094 ( 3.294 -3.294 -10.141) 11.160 4.162 ( -1.768 1.768 1.652) 2.997 5.263 ( -10.804 10.804 -10.390) 18.477 5.574 ( 3.672 -3.672 -3.158) 6.077 5.989 ( 7.080 -7.080 17.013) 19.740 6.529 ( 0.179 -0.179 -1.412) 1.435 7.832 ( -1.133 1.133 0.034) 1.602 7.917 ( 3.599 -3.599 6.011) 7.877 9.257 ( -2.599 2.599 -1.772) 4.080 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.771 ( 8.820 -8.820 -19.844) 23.438 4.023 ( 12.011 -12.011 -4.203) 17.498 5.355 ( -3.341 3.341 -8.013) 9.302 5.575 ( -5.996 5.996 -2.628) 8.877 5.968 ( 6.778 -6.778 8.886) 13.071 6.492 ( 2.922 -2.922 3.604) 5.484 7.877 ( -1.880 1.880 1.736) 3.175 7.907 ( 2.164 -2.164 4.213) 5.207 9.409 ( -8.619 8.619 4.317) 12.931 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( 12.204 -12.204 -22.718) 28.530 3.590 ( 19.119 -19.119 -7.557) 28.075 5.112 ( 15.120 -15.120 -11.225) 24.151 5.728 ( -9.220 9.220 -2.783) 13.333 5.971 ( -2.953 2.953 0.403) 4.196 6.499 ( 4.432 -4.432 11.387) 12.999 7.921 ( -0.218 0.218 2.146) 2.168 7.950 ( -2.163 2.163 2.678) 4.065 9.697 ( -10.518 10.518 6.688) 16.309 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 14.752 -14.752 -22.795) 30.900 3.027 ( 22.098 -22.098 -8.597) 32.412 4.495 ( 25.593 -25.593 -13.632) 38.676 5.900 ( -8.602 8.602 -3.047) 12.541 6.070 ( -5.693 5.693 -1.764) 8.242 6.524 ( 5.272 -5.272 11.697) 13.871 7.958 ( -1.566 1.566 0.339) 2.240 8.027 ( -1.772 1.772 2.762) 3.730 10.006 ( -9.818 9.818 6.456) 15.312 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 16.882 -16.882 -20.856) 31.702 2.412 ( 23.706 -23.706 -7.952) 34.455 3.687 ( 31.730 -31.730 -13.464) 46.849 6.043 ( -6.920 6.920 -2.670) 10.143 6.172 ( -4.906 4.906 -1.625) 7.126 6.517 ( 5.348 -5.348 8.291) 11.223 7.993 ( -1.924 1.924 -1.200) 2.973 8.086 ( -0.868 0.868 2.157) 2.481 10.274 ( -7.893 7.893 5.063) 12.257 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 18.950 -18.950 -15.447) 30.933 1.785 ( 24.884 -24.884 -5.531) 35.624 2.778 ( 36.401 -36.401 -10.054) 52.451 6.154 ( -5.074 5.074 -1.580) 7.348 6.254 ( -3.472 3.472 -0.642) 4.952 6.471 ( 4.702 -4.702 3.869) 7.694 8.018 ( -1.875 1.875 -1.727) 3.165 8.113 ( 0.088 -0.088 1.148) 1.154 10.472 ( -5.551 5.551 3.001) 8.404 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 20.719 -20.719 0.000) 29.301 1.175 ( 25.747 -25.747 0.000) 36.412 1.848 ( 39.676 -39.676 0.000) 56.111 6.240 ( -3.310 3.310 0.000) 4.681 6.315 ( -2.165 2.165 0.000) 3.062 6.397 ( 3.497 -3.497 0.000) 4.945 8.046 ( -1.658 1.658 0.000) 2.344 8.110 ( 0.616 -0.616 0.000) 0.872 10.590 ( -3.325 3.325 0.000) 4.702 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -0.000 0.000 26.220) 26.220 1.267 ( -0.000 0.000 26.220) 26.220 2.785 ( -0.000 0.000 58.833) 58.833 5.999 ( 0.000 -0.000 -15.693) 15.693 6.460 ( -0.000 0.000 5.710) 5.710 6.460 ( -0.000 0.000 5.710) 5.710 7.991 ( 0.000 -0.000 -4.190) 4.190 7.991 ( 0.000 -0.000 -4.190) 4.190 10.633 ( 0.000 -0.000 -1.585) 1.585 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -9.521 9.521 23.214) 26.836 1.725 ( -13.811 13.811 22.594) 29.866 3.494 ( -5.218 5.218 54.433) 54.931 5.810 ( -0.622 0.622 -18.680) 18.701 6.506 ( 1.937 -1.937 6.023) 6.617 6.522 ( 0.549 -0.549 6.056) 6.106 7.945 ( -0.446 0.446 -4.969) 5.009 7.975 ( -2.749 2.749 -4.978) 6.316 10.549 ( 5.130 -5.130 -2.741) 7.755 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -14.152 14.152 19.402) 27.874 2.334 ( -18.264 18.264 19.282) 32.233 4.214 ( -7.406 7.406 45.862) 47.043 5.615 ( -1.870 1.870 -20.011) 20.185 6.502 ( 4.238 -4.238 5.357) 8.039 6.568 ( 1.545 -1.545 6.286) 6.655 7.898 ( -0.597 0.597 -5.440) 5.505 7.986 ( -2.914 2.914 -5.023) 6.497 10.349 ( 8.646 -8.646 -4.791) 13.133 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -15.989 15.989 15.839) 27.608 2.963 ( -18.762 18.762 17.085) 31.558 4.798 ( -6.266 6.266 23.903) 25.493 5.490 ( -4.261 4.261 -9.045) 10.868 6.427 ( 6.953 -6.953 3.488) 10.433 6.595 ( 2.617 -2.617 6.777) 7.721 7.850 ( -0.541 0.541 -5.264) 5.319 7.989 ( -1.862 1.862 -3.817) 4.637 10.060 ( 10.628 -10.628 -7.242) 16.683 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( -16.039 16.039 12.442) 25.871 3.548 ( -16.645 16.645 14.289) 27.537 4.917 ( -3.789 3.789 -16.383) 17.237 5.713 ( -6.341 6.341 20.796) 22.647 6.261 ( 9.783 -9.783 0.517) 13.844 6.604 ( 3.502 -3.502 7.186) 8.727 7.808 ( -0.581 0.581 -4.210) 4.290 7.992 ( -0.987 0.987 -0.691) 1.557 9.719 ( 10.894 -10.894 -9.190) 17.939 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.720 ( -14.263 14.263 9.072) 22.118 3.982 ( -9.541 9.541 5.513) 14.576 4.800 ( -7.391 7.391 -19.899) 22.477 6.001 ( 11.755 -11.755 -2.829) 16.864 6.075 ( -3.217 3.217 21.242) 21.724 6.593 ( 3.987 -3.987 5.371) 7.786 7.786 ( -0.936 0.936 -2.499) 2.828 8.028 ( -0.305 0.305 4.413) 4.434 9.387 ( 8.295 -8.295 -9.485) 15.086 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.013 ( 1.401 -1.401 -13.996) 14.135 4.075 ( -8.966 8.966 5.419) 13.789 4.900 ( -13.045 13.045 -5.879) 19.363 5.693 ( 10.471 -10.471 -5.229) 15.704 6.307 ( 3.537 -3.537 17.526) 18.226 6.548 ( 2.362 -2.362 1.863) 3.825 7.796 ( -1.600 1.600 -0.693) 2.366 8.081 ( 2.562 -2.562 7.339) 8.184 9.182 ( 0.725 -0.725 -6.096) 6.182 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.713 ( 6.272 -6.272 -20.761) 22.576 4.186 ( 3.522 -3.522 0.535) 5.009 5.138 ( -10.135 10.135 -2.088) 14.485 5.478 ( 1.869 -1.869 -4.848) 5.522 6.228 ( 10.712 -10.712 1.181) 15.194 6.617 ( 0.386 -0.386 12.325) 12.337 7.842 ( -2.364 2.364 0.725) 3.420 8.055 ( 5.347 -5.347 4.874) 8.996 9.241 ( -8.127 8.127 0.361) 11.499 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 9.911 -9.911 -20.517) 24.847 3.929 ( 16.029 -16.029 -3.806) 22.986 5.234 ( 1.511 -1.511 -3.186) 3.837 5.507 ( -7.024 7.024 -2.925) 10.356 5.978 ( 6.931 -6.931 -4.009) 10.590 6.730 ( 3.098 -3.098 13.483) 14.177 7.915 ( -2.879 2.879 1.493) 4.336 7.989 ( 3.509 -3.509 2.541) 5.576 9.501 ( -11.751 11.751 3.606) 17.005 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 13.337 -13.337 -17.132) 25.481 3.445 ( 21.350 -21.350 -4.793) 30.572 4.921 ( 20.324 -20.324 -5.571) 29.278 5.670 ( -9.028 9.028 -2.037) 12.929 5.921 ( -4.183 4.183 -2.660) 6.486 6.769 ( 5.180 -5.180 9.916) 12.329 7.961 ( 0.994 -0.994 1.198) 1.847 7.999 ( -2.814 2.814 1.546) 4.270 9.817 ( -11.944 11.944 3.675) 17.287 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 16.451 -16.451 -10.686) 25.602 2.887 ( 23.579 -23.579 -3.350) 33.513 4.287 ( 29.285 -29.285 -4.636) 41.674 5.849 ( -8.247 8.247 -1.232) 11.728 6.027 ( -6.137 6.137 -1.209) 8.762 6.725 ( 6.034 -6.034 4.914) 9.847 7.962 ( -0.294 0.294 0.077) 0.423 8.070 ( -2.084 2.084 0.979) 3.105 10.107 ( -10.504 10.504 2.313) 15.034 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 18.820 -18.820 0.000) 26.616 2.319 ( 24.697 -24.697 0.000) 34.927 3.534 ( 34.252 -34.252 0.000) 48.439 6.012 ( -6.738 6.738 0.000) 9.529 6.150 ( -5.160 5.160 0.000) 7.297 6.616 ( 5.844 -5.844 0.000) 8.265 7.976 ( -1.060 1.060 0.000) 1.499 8.110 ( -0.951 0.951 0.000) 1.346 10.334 ( -8.189 8.189 0.000) 11.581 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -0.000 0.000 23.260) 23.260 1.828 ( -0.000 0.000 23.260) 23.260 4.056 ( -0.000 0.000 52.833) 52.833 5.577 ( 0.000 -0.000 -20.819) 20.819 6.597 ( -0.000 0.000 6.048) 6.048 6.597 ( -0.000 0.000 6.048) 6.048 7.881 ( 0.000 -0.000 -5.434) 5.434 7.881 ( 0.000 -0.000 -5.434) 5.434 10.576 ( 0.000 -0.000 -3.682) 3.682 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -7.307 7.307 20.639) 23.081 2.213 ( -11.100 11.100 20.278) 25.644 4.629 ( -1.546 1.546 41.006) 41.064 5.366 ( -1.247 1.247 -15.621) 15.721 6.636 ( 2.285 -2.285 5.124) 6.058 6.658 ( 0.407 -0.407 5.604) 5.633 7.823 ( -0.429 0.429 -5.537) 5.570 7.851 ( -2.719 2.719 -5.730) 6.900 10.462 ( 5.550 -5.550 -5.161) 9.393 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -11.621 11.621 17.155) 23.757 2.742 ( -16.491 16.491 16.639) 28.648 4.837 ( -0.242 0.242 -10.125) 10.131 5.477 ( -3.642 3.642 27.043) 27.529 6.601 ( 5.063 -5.063 3.056) 7.785 6.707 ( 0.873 -0.873 5.801) 5.931 7.776 ( -0.708 0.708 -5.043) 5.141 7.863 ( -3.795 3.795 -5.443) 7.644 10.218 ( 9.680 -9.680 -6.891) 15.326 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( -13.608 13.608 13.608) 23.569 3.303 ( -17.679 17.679 12.816) 28.095 4.632 ( -1.255 1.255 -23.867) 23.933 5.910 ( -2.807 2.807 31.438) 31.688 6.469 ( 8.235 -8.235 0.033) 11.646 6.749 ( 1.887 -1.887 6.897) 7.395 7.743 ( -0.929 0.929 -3.862) 4.079 7.902 ( -4.327 4.327 -3.443) 7.022 9.883 ( 11.882 -11.882 -8.472) 18.819 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.509 ( -13.810 13.810 10.247) 22.055 3.778 ( -13.086 13.086 4.589) 19.067 4.425 ( -5.297 5.297 -21.040) 22.334 6.230 ( 11.252 -11.252 -3.160) 16.224 6.277 ( -1.582 1.582 24.680) 24.781 6.762 ( 4.245 -4.245 6.596) 8.918 7.733 ( -1.244 1.244 -2.322) 2.913 7.994 ( -5.150 5.150 0.968) 7.347 9.511 ( 11.641 -11.641 -9.179) 18.849 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.846 ( -0.516 0.516 -16.410) 16.427 3.904 ( -11.992 11.992 7.127) 18.396 4.538 ( -14.730 14.730 -2.758) 21.013 5.902 ( 12.921 -12.921 -5.505) 19.084 6.550 ( -0.156 0.156 19.971) 19.972 6.689 ( 6.856 -6.856 3.204) 10.211 7.748 ( -1.750 1.750 -0.902) 2.634 8.139 ( -3.850 3.850 4.538) 7.088 9.189 ( 7.130 -7.130 -7.743) 12.714 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.594 ( 3.544 -3.544 -19.193) 19.836 4.181 ( -5.875 5.875 3.936) 9.193 4.859 ( -13.455 13.455 -0.003) 19.029 5.559 ( 10.333 -10.333 -5.961) 15.782 6.481 ( 11.221 -11.221 0.247) 15.871 6.784 ( -0.321 0.321 16.272) 16.278 7.791 ( -2.427 2.427 0.117) 3.434 8.201 ( 2.713 -2.713 2.391) 4.521 9.083 ( -3.769 3.769 -2.409) 5.850 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( 6.928 -6.928 -15.553) 18.382 4.191 ( 7.904 -7.904 0.063) 11.178 5.117 ( -8.965 8.965 -0.328) 12.683 5.378 ( -0.177 0.177 -3.577) 3.585 6.184 ( 13.263 -13.263 -2.459) 18.918 6.934 ( 1.839 -1.839 12.398) 12.668 7.858 ( -3.071 3.071 0.621) 4.387 8.109 ( 5.084 -5.084 0.182) 7.193 9.265 ( -11.105 11.105 1.350) 15.763 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( 10.621 -10.621 -9.000) 17.511 3.865 ( 18.345 -18.345 -1.562) 25.991 5.192 ( 4.411 -4.411 -0.773) 6.286 5.458 ( -7.700 7.700 -1.227) 10.959 5.899 ( 6.719 -6.719 -2.052) 9.721 6.970 ( 4.290 -4.290 6.123) 8.620 7.939 ( -3.357 3.357 0.573) 4.781 8.018 ( 3.034 -3.034 0.316) 4.303 9.560 ( -12.926 12.926 1.399) 18.334 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 14.063 -14.063 0.000) 19.889 3.389 ( 22.175 -22.175 0.000) 31.360 4.859 ( 22.281 -22.281 0.000) 31.510 5.646 ( -8.975 8.975 0.000) 12.693 5.888 ( -4.667 4.667 0.000) 6.600 6.888 ( 5.701 -5.701 0.000) 8.063 7.974 ( 1.197 -1.197 0.000) 1.693 8.016 ( -3.024 3.024 0.000) 4.277 9.859 ( -12.406 12.406 0.000) 17.544 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( -0.000 0.000 19.682) 19.682 2.314 ( -0.000 0.000 19.682) 19.682 4.842 ( 0.000 -0.000 -9.263) 9.263 5.395 ( -0.000 0.000 30.876) 30.876 6.715 ( -0.000 0.000 4.030) 4.030 6.715 ( -0.000 0.000 4.030) 4.030 7.757 ( 0.000 -0.000 -5.146) 5.146 7.757 ( 0.000 -0.000 -5.146) 5.146 10.460 ( 0.000 -0.000 -6.682) 6.682 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( -5.926 5.926 17.099) 19.043 2.634 ( -9.257 9.257 16.811) 21.307 4.613 ( 0.001 -0.001 -24.965) 24.965 5.845 ( -0.366 0.366 40.749) 40.753 6.720 ( 2.771 -2.771 1.968) 4.386 6.760 ( -0.671 0.671 3.283) 3.417 7.709 ( -0.462 0.462 -4.209) 4.259 7.731 ( -2.340 2.340 -4.560) 5.635 10.311 ( 5.576 -5.576 -8.236) 11.402 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( -9.803 9.803 13.785) 19.551 3.077 ( -14.373 14.373 12.764) 24.001 4.327 ( -0.627 0.627 -26.002) 26.017 6.262 ( 0.978 -0.978 32.789) 32.818 6.628 ( 6.032 -6.032 -0.709) 8.560 6.833 ( -1.116 1.116 6.165) 6.363 7.684 ( -0.853 0.853 -2.894) 3.135 7.757 ( -4.169 4.169 -3.557) 6.886 10.034 ( 9.757 -9.757 -9.380) 16.685 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( -11.824 11.824 10.368) 19.675 3.524 ( -13.848 13.848 5.756) 20.413 4.085 ( -3.470 3.470 -21.602) 22.153 6.430 ( 9.478 -9.478 -3.170) 13.774 6.541 ( 0.744 -0.744 21.281) 21.307 6.923 ( 2.233 -2.233 9.601) 10.107 7.682 ( -1.197 1.197 -1.624) 2.345 7.853 ( -6.594 6.594 -0.502) 9.339 9.677 ( 11.803 -11.803 -9.619) 19.265 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.641 ( -1.523 1.523 -14.768) 14.924 3.708 ( -12.226 12.226 7.173) 18.719 4.173 ( -15.230 15.230 -1.531) 21.593 6.135 ( 12.467 -12.467 -4.631) 18.230 6.744 ( -1.045 1.045 14.494) 14.569 6.911 ( 7.485 -7.485 7.788) 13.142 7.701 ( -1.604 1.604 -0.677) 2.368 8.034 ( -7.708 7.708 2.295) 11.140 9.311 ( 10.863 -10.863 -8.122) 17.377 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.458 ( 1.609 -1.609 -14.400) 14.578 4.035 ( -10.531 10.531 4.288) 15.498 4.533 ( -15.443 15.443 0.513) 21.845 5.780 ( 13.741 -13.741 -4.590) 19.967 6.738 ( 9.988 -9.988 1.421) 14.197 6.949 ( -0.381 0.381 13.976) 13.987 7.739 ( -2.156 2.156 -0.090) 3.051 8.198 ( -4.051 4.051 0.461) 5.748 9.054 ( 4.407 -4.407 -3.852) 7.327 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( 4.092 -4.092 -8.219) 10.051 4.246 ( -3.920 3.920 1.591) 5.768 4.860 ( -13.072 13.072 0.017) 18.486 5.454 ( 9.975 -9.975 -2.716) 14.367 6.476 ( 13.259 -13.259 -0.209) 18.753 7.080 ( 0.495 -0.495 7.918) 7.949 7.795 ( -2.793 2.793 0.147) 3.953 8.197 ( 2.812 -2.812 -1.422) 4.223 9.064 ( -6.450 6.450 0.065) 9.122 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 7.272 -7.272 0.000) 10.284 4.192 ( 9.707 -9.707 0.000) 13.728 5.114 ( -8.749 8.749 0.000) 12.374 5.335 ( -1.156 1.156 0.000) 1.635 6.154 ( 14.364 -14.364 0.000) 20.314 7.088 ( 2.746 -2.746 0.000) 3.884 7.866 ( -3.291 3.291 0.000) 4.655 8.101 ( 4.160 -4.160 0.000) 5.884 9.283 ( -11.744 11.744 0.000) 16.609 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( -0.000 0.000 15.490) 15.490 2.713 ( -0.000 0.000 15.490) 15.490 4.316 ( 0.000 -0.000 -26.673) 26.673 6.311 ( -0.000 0.000 40.052) 40.052 6.765 ( -0.000 0.000 0.244) 0.244 6.765 ( -0.000 0.000 0.244) 0.244 7.663 ( 0.000 -0.000 -2.929) 2.929 7.663 ( 0.000 -0.000 -2.929) 2.929 10.272 ( 0.000 -0.000 -9.829) 9.829 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( -5.019 5.019 12.677) 14.529 2.965 ( -7.775 7.775 12.330) 16.521 4.024 ( -0.357 0.357 -25.114) 25.119 6.646 ( 3.933 -3.933 20.164) 20.917 6.721 ( 3.246 -3.246 -1.628) 4.871 6.859 ( -4.373 4.373 13.981) 15.288 7.643 ( -0.462 0.462 -1.637) 1.762 7.657 ( -1.833 1.833 -1.807) 3.160 10.093 ( 5.321 -5.321 -10.729) 13.104 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -8.608 8.608 9.284) 15.310 3.306 ( -11.365 11.365 7.017) 17.537 3.785 ( -2.057 2.057 -20.125) 20.335 6.581 ( 6.811 -6.811 -2.926) 10.067 6.719 ( 0.146 -0.146 6.408) 6.411 7.120 ( 1.431 -1.431 19.072) 19.179 7.645 ( -0.846 0.846 -0.754) 1.414 7.720 ( -4.816 4.816 0.830) 6.861 9.805 ( 9.199 -9.199 -10.336) 16.615 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.460 ( -1.828 1.828 -10.191) 10.514 3.521 ( -10.756 10.756 5.848) 16.297 3.826 ( -13.898 13.898 -1.184) 19.691 6.351 ( 10.347 -10.347 -3.191) 14.977 6.812 ( -2.440 2.440 5.130) 6.182 7.184 ( 6.781 -6.781 10.276) 14.056 7.663 ( -1.234 1.234 -0.290) 1.769 7.892 ( -7.104 7.104 3.656) 10.692 9.468 ( 10.765 -10.765 -8.018) 17.207 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 0.520 -0.520 -7.556) 7.592 3.823 ( -11.462 11.462 2.688) 16.431 4.181 ( -16.030 16.030 0.596) 22.677 6.051 ( 13.192 -13.192 -2.215) 18.788 6.898 ( 1.048 -1.048 2.130) 2.595 7.112 ( 5.429 -5.429 6.232) 9.888 7.694 ( -1.709 1.709 -0.065) 2.418 8.079 ( -6.361 6.361 1.267) 9.084 9.170 ( 9.011 -9.011 -3.650) 13.256 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 1.935 -1.935 0.000) 2.737 4.086 ( -10.059 10.059 0.000) 14.225 4.539 ( -15.163 15.163 0.000) 21.444 5.724 ( 14.068 -14.068 0.000) 19.895 6.754 ( 10.712 -10.712 0.000) 15.149 7.122 ( -0.674 0.674 0.000) 0.953 7.739 ( -2.267 2.267 0.000) 3.206 8.191 ( -2.708 2.708 0.000) 3.829 9.013 ( 2.441 -2.441 0.000) 3.452 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( -0.000 0.000 10.268) 10.268 3.007 ( -0.000 0.000 10.268) 10.268 3.753 ( 0.000 -0.000 -21.757) 21.757 6.736 ( 0.000 -0.000 -2.323) 2.323 6.736 ( 0.000 -0.000 -2.323) 2.323 7.113 ( -0.000 0.000 29.961) 29.961 7.626 ( 0.000 -0.000 -0.608) 0.608 7.626 ( 0.000 -0.000 -0.608) 0.608 10.029 ( 0.000 -0.000 -11.077) 11.077 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -4.499 4.499 6.956) 9.427 3.181 ( -6.351 6.351 6.438) 11.050 3.546 ( -0.928 0.928 -15.758) 15.813 6.669 ( 3.546 -3.546 -2.354) 5.540 6.722 ( -1.154 1.154 -1.115) 1.976 7.387 ( 2.125 -2.125 18.852) 19.090 7.626 ( -0.379 0.379 -0.123) 0.551 7.654 ( -2.847 2.847 2.159) 4.568 9.853 ( 4.959 -4.959 -9.465) 11.780 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( -2.246 2.246 -3.996) 5.104 3.359 ( -8.031 8.031 3.350) 11.842 3.533 ( -10.135 10.135 -1.607) 14.422 6.524 ( 7.230 -7.230 -1.571) 10.345 6.771 ( -3.340 3.340 0.469) 4.746 7.419 ( 5.641 -5.641 5.488) 9.683 7.639 ( -0.757 0.757 -0.022) 1.071 7.805 ( -5.134 5.134 4.791) 8.699 9.611 ( 8.535 -8.535 -5.436) 13.238 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( -0.096 0.096 0.000) 0.136 3.588 ( -10.417 10.417 0.000) 14.731 3.832 ( -14.953 14.953 0.000) 21.147 6.311 ( 10.670 -10.670 0.000) 15.090 6.863 ( -3.845 3.845 0.000) 5.437 7.300 ( 7.218 -7.218 0.000) 10.208 7.661 ( -1.213 1.213 0.000) 1.715 7.953 ( -5.687 5.687 0.000) 8.043 9.366 ( 10.001 -10.001 0.000) 14.144 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -0.000 0.000 3.663) 3.663 3.167 ( -0.000 0.000 3.663) 3.663 3.395 ( 0.000 -0.000 -8.632) 8.632 6.688 ( 0.000 -0.000 -1.361) 1.361 6.688 ( 0.000 -0.000 -1.361) 1.361 7.608 ( -0.000 0.000 12.223) 12.223 7.622 ( -0.000 0.000 0.066) 0.066 7.622 ( -0.000 0.000 0.066) 0.066 9.820 ( 0.000 -0.000 -5.841) 5.841 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -4.332 4.332 0.000) 6.127 3.247 ( -4.271 4.271 0.000) 6.040 3.367 ( -2.681 2.681 0.000) 3.792 6.639 ( 3.648 -3.648 0.000) 5.159 6.705 ( -2.155 2.155 0.000) 3.048 7.558 ( 4.105 -4.105 0.000) 5.805 7.627 ( -0.331 0.331 0.000) 0.468 7.740 ( -3.736 3.736 0.000) 5.283 9.731 ( 4.777 -4.777 0.000) 6.756 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.000 14.771 23.066) 27.390 1.681 ( -0.000 29.285 21.195) 36.150 2.957 ( -0.000 15.975 52.994) 55.349 6.008 ( 0.000 1.106 -15.259) 15.299 6.368 ( 0.000 -7.997 4.882) 9.370 6.504 ( -0.000 3.728 5.714) 6.822 7.990 ( 0.000 -0.230 -3.333) 3.340 8.063 ( -0.000 4.393 -4.265) 6.122 10.526 ( 0.000 -8.057 -2.702) 8.498 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -12.246 15.295 19.823) 27.872 2.280 ( -5.431 28.984 19.981) 35.621 3.745 ( -5.596 17.492 45.812) 49.356 5.842 ( -1.074 2.216 -18.414) 18.578 6.318 ( -1.301 -12.381 5.174) 13.482 6.596 ( 4.438 4.930 6.048) 8.977 7.957 ( -0.417 0.541 -3.532) 3.597 8.057 ( -0.200 3.018 -4.597) 5.502 10.355 ( 3.437 -10.803 -4.997) 12.389 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( -18.281 14.250 16.345) 28.362 2.894 ( -7.703 26.785 19.169) 33.826 4.479 ( -7.628 16.245 35.198) 39.509 5.675 ( -2.329 3.150 -18.939) 19.340 6.233 ( -1.876 -15.931 4.938) 16.784 6.647 ( 8.824 5.232 5.765) 11.767 7.925 ( 0.778 1.625 -4.022) 4.407 8.031 ( -0.064 0.502 -3.541) 3.577 10.099 ( 5.605 -12.531 -7.577) 15.680 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( -21.007 12.410 12.892) 27.595 3.477 ( -7.781 23.233 17.595) 30.165 4.998 ( -6.016 11.320 8.589) 15.431 5.599 ( -4.528 4.142 -3.116) 6.883 6.115 ( -0.969 -16.240 3.977) 16.748 6.644 ( 11.635 4.062 5.066) 13.325 7.887 ( 1.924 2.634 -4.222) 5.335 7.998 ( 0.440 -1.207 -0.735) 1.480 9.785 ( 6.547 -12.952 -9.612) 17.407 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.530 ( -21.258 9.784 9.277) 25.173 3.956 ( -4.986 16.054 12.444) 20.915 5.050 ( -4.738 8.094 -19.671) 21.793 5.750 ( -3.757 -11.306 12.643) 17.372 6.044 ( 1.889 1.072 7.092) 7.417 6.597 ( 10.334 1.084 3.914) 11.103 7.848 ( 1.861 2.182 -3.615) 4.614 7.993 ( 1.792 -0.122 3.809) 4.211 9.463 ( 5.388 -11.109 -10.031) 15.908 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.925 ( -17.339 5.634 4.291) 18.730 4.153 ( 1.319 2.874 -1.956) 3.718 5.005 ( -8.319 7.221 -14.919) 18.545 5.668 ( 1.470 -11.890 3.977) 12.624 6.197 ( 8.262 5.771 13.288) 16.677 6.540 ( 3.652 -1.166 1.190) 4.014 7.819 ( 0.363 0.700 -1.797) 1.962 8.028 ( 4.792 0.845 6.872) 8.420 9.230 ( 0.282 -4.914 -6.916) 8.489 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -0.000 10.848 21.270) 23.877 2.154 ( -0.000 25.471 20.438) 32.658 4.132 ( -0.000 7.037 49.401) 49.900 5.594 ( 0.000 1.549 -20.353) 20.411 6.495 ( 0.000 -8.874 5.923) 10.669 6.640 ( -0.000 3.699 5.952) 7.008 7.898 ( 0.000 1.409 -4.707) 4.913 7.940 ( 0.000 4.369 -6.232) 7.611 10.452 ( 0.000 -10.207 -4.099) 10.999 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -10.532 11.720 17.693) 23.693 2.710 ( -4.952 28.237 18.100) 33.904 4.708 ( -1.883 5.786 32.272) 32.841 5.424 ( -1.495 3.809 -12.145) 12.815 6.443 ( -0.954 -13.007 5.489) 14.150 6.727 ( 4.323 4.698 5.152) 8.204 7.860 ( 1.200 2.644 -4.906) 5.701 7.932 ( -2.503 3.708 -5.851) 7.365 10.234 ( 4.169 -13.716 -5.996) 15.539 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( -16.842 10.803 13.792) 24.302 3.290 ( -6.874 27.557 15.941) 32.569 4.862 ( -1.353 2.478 -13.560) 13.851 5.596 ( -3.629 6.565 23.643) 24.804 6.342 ( -0.171 -15.878 4.275) 16.444 6.763 ( 7.647 4.082 4.385) 9.715 7.823 ( 1.677 3.304 -4.506) 5.833 7.945 ( -2.897 3.013 -3.764) 5.625 9.925 ( 6.750 -15.349 -7.966) 18.563 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( -20.159 8.765 9.844) 24.085 3.816 ( -5.265 22.817 11.905) 26.269 4.688 ( -3.136 4.587 -23.366) 24.018 5.975 ( -2.845 -0.648 22.908) 23.093 6.195 ( 2.907 -11.359 3.822) 12.332 6.746 ( 8.868 0.875 4.009) 9.772 7.798 ( 1.786 3.372 -3.073) 4.899 7.992 ( -2.785 3.702 0.328) 4.644 9.572 ( 7.372 -14.720 -9.273) 18.895 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.696 ( -20.277 5.260 4.684) 21.465 4.073 ( 1.756 7.662 -5.052) 9.345 4.643 ( -8.627 13.886 -10.039) 19.184 5.899 ( 5.804 -16.057 -0.065) 17.074 6.351 ( 0.451 4.670 18.321) 18.912 6.670 ( 8.544 -3.685 2.571) 9.654 7.790 ( 1.258 2.708 -1.310) 3.261 8.097 ( -1.441 4.018 4.897) 6.496 9.250 ( 4.598 -10.230 -8.653) 14.166 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.791 ( -1.100 -3.324 -17.529) 17.875 4.103 ( -9.284 3.884 2.194) 10.300 4.828 ( -9.808 4.280 -2.489) 10.987 5.676 ( 8.728 -1.722 -2.553) 9.255 6.485 ( 11.912 -6.526 5.249) 14.561 6.609 ( -0.766 1.128 11.150) 11.233 7.803 ( -0.234 1.781 0.278) 1.818 8.167 ( 3.339 -1.478 4.235) 5.591 9.108 ( -3.398 1.256 -3.574) 5.089 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.474 ( 5.963 -6.807 -19.827) 21.795 4.173 ( 3.697 -7.258 0.488) 8.160 4.880 ( -18.333 -10.716 -3.650) 21.546 5.658 ( 9.395 17.915 -1.531) 20.287 6.245 ( 14.751 -9.046 -1.682) 17.386 6.770 ( 0.404 -1.108 13.560) 13.611 7.841 ( -2.321 0.599 1.282) 2.718 8.093 ( 4.715 -5.505 0.641) 7.277 9.263 ( -9.282 11.645 2.226) 15.057 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 10.051 -10.094 -16.234) 21.598 3.862 ( 15.659 -20.999 -3.145) 26.383 4.978 ( -19.516 -8.237 -1.909) 21.269 5.680 ( 16.791 6.720 -2.223) 18.222 6.012 ( 8.783 4.877 -2.433) 10.337 6.861 ( 2.543 -4.176 10.275) 11.380 7.893 ( -4.184 -1.319 1.863) 4.766 8.003 ( 1.299 -3.257 -0.637) 3.564 9.568 ( -10.089 15.323 3.531) 18.682 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 13.999 -13.084 -9.672) 21.464 3.354 ( 18.413 -26.679 -2.873) 32.543 4.909 ( 15.512 -12.230 -1.896) 19.844 5.527 ( -5.813 -4.440 -1.659) 7.500 6.080 ( 5.220 17.533 -1.098) 18.326 6.850 ( 4.595 -5.785 5.177) 9.022 7.932 ( -2.906 -3.380 1.753) 4.789 7.986 ( -3.981 -0.630 -1.096) 4.177 9.889 ( -8.907 15.719 2.421) 18.228 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 17.551 -15.149 0.000) 23.185 2.805 ( 19.286 -29.071 -0.000) 34.887 4.394 ( 38.438 -16.484 0.000) 41.823 5.648 ( -19.217 -2.995 -0.000) 19.449 6.208 ( 5.208 15.958 0.000) 16.786 6.752 ( 5.798 -5.858 -0.000) 8.242 7.937 ( -2.454 -1.895 -0.000) 3.101 8.026 ( -5.831 -2.243 -0.000) 6.247 10.164 ( -6.986 14.081 0.000) 15.719 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( -0.000 7.651 18.034) 19.589 2.593 ( -0.000 22.631 18.199) 29.041 4.836 ( 0.000 -0.310 -9.539) 9.544 5.435 ( -0.000 3.608 28.768) 28.994 6.620 ( 0.000 -8.530 4.742) 9.759 6.755 ( -0.000 3.402 3.838) 5.129 7.784 ( 0.000 2.436 -5.071) 5.626 7.801 ( 0.000 3.466 -5.580) 6.569 10.332 ( 0.000 -10.875 -6.686) 12.766 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( -9.780 8.018 14.292) 19.084 3.092 ( -3.628 27.112 15.502) 31.441 4.615 ( -0.372 0.243 -24.380) 24.384 5.870 ( -0.806 2.147 35.312) 35.386 6.551 ( 0.738 -11.903 3.860) 12.535 6.818 ( 2.549 3.823 3.019) 5.498 7.752 ( 1.370 3.470 -4.157) 5.586 7.811 ( -3.250 4.394 -4.529) 7.098 10.075 ( 4.530 -14.587 -8.155) 17.315 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( -16.423 6.711 10.169) 20.449 3.608 ( -3.804 27.425 11.814) 30.102 4.350 ( -1.986 1.769 -25.004) 25.145 6.239 ( -0.915 -1.666 24.758) 24.831 6.416 ( 4.365 -12.143 3.332) 13.327 6.857 ( 3.958 1.193 4.918) 6.425 7.744 ( 1.687 4.427 -2.244) 5.242 7.874 ( -4.934 5.871 -2.193) 7.976 9.732 ( 7.249 -16.088 -9.128) 19.867 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.470 ( -19.662 3.815 4.905) 20.620 3.913 ( 2.645 10.749 -8.436) 13.918 4.281 ( -8.382 17.606 -5.131) 20.163 6.143 ( 7.641 -15.461 -2.068) 17.370 6.533 ( -1.574 -0.200 17.972) 18.042 6.847 ( 7.314 -3.437 6.134) 10.146 7.758 ( 2.379 4.757 -0.547) 5.347 8.014 ( -6.588 7.497 1.526) 10.096 9.366 ( 7.418 -14.637 -8.824) 18.631 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( -4.801 -2.229 -14.333) 15.279 3.929 ( -12.587 5.594 -0.196) 13.776 4.610 ( -6.162 18.689 2.653) 19.857 5.832 ( 10.855 -12.245 -4.570) 16.990 6.688 ( -0.126 -6.920 3.675) 7.836 6.790 ( 7.931 -0.930 14.624) 16.662 7.784 ( 2.108 4.305 0.506) 4.820 8.181 ( -4.354 4.420 1.858) 6.476 9.084 ( 2.928 -7.225 -5.625) 9.613 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( 2.740 -4.476 -14.847) 15.748 4.161 ( -12.463 2.141 2.152) 12.827 4.806 ( -6.583 -1.344 -0.240) 6.723 5.597 ( 10.725 4.820 -3.520) 12.274 6.502 ( 12.961 -9.500 -0.308) 16.073 6.934 ( -0.905 -1.648 12.853) 12.990 7.820 ( 0.576 3.286 0.871) 3.448 8.193 ( 1.539 -4.841 -1.560) 5.314 9.072 ( -5.947 7.192 -0.024) 9.332 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 6.548 -7.460 -8.586) 13.125 4.179 ( 7.778 -10.303 0.140) 12.910 4.824 ( -20.374 -12.372 -1.283) 23.870 5.626 ( 10.207 20.809 -0.905) 23.195 6.208 ( 17.423 -9.537 -1.029) 19.889 7.021 ( 0.073 -4.096 6.691) 7.845 7.865 ( -1.927 1.848 0.616) 2.740 8.076 ( 1.798 -7.026 -1.208) 7.352 9.308 ( -9.578 14.774 1.282) 17.654 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 10.444 -10.627 -0.000) 14.900 3.824 ( 16.871 -22.613 -0.000) 28.213 4.957 ( -19.624 -8.270 -0.000) 21.296 5.655 ( 18.314 5.292 0.000) 19.063 5.981 ( 9.235 6.589 0.000) 11.345 6.987 ( 2.560 -5.555 -0.000) 6.116 7.918 ( -4.422 0.442 -0.000) 4.444 7.988 ( -0.031 -5.405 -0.000) 5.405 9.610 ( -9.817 16.749 0.000) 19.414 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( -0.000 4.722 14.006) 14.780 2.967 ( -0.000 21.016 14.691) 25.642 4.319 ( 0.000 0.231 -26.372) 26.373 6.275 ( -0.000 -2.457 34.875) 34.961 6.700 ( 0.000 -6.339 2.338) 6.756 6.812 ( -0.000 3.707 2.278) 4.351 7.680 ( 0.000 2.021 -3.906) 4.398 7.707 ( -0.000 3.542 -2.495) 4.332 10.148 ( 0.000 -10.701 -9.563) 14.351 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -9.503 4.337 10.035) 14.485 3.400 ( -1.620 26.371 11.487) 28.810 4.038 ( -0.967 0.838 -24.410) 24.443 6.510 ( 0.125 -6.940 12.766) 14.531 6.625 ( 3.890 -6.846 5.096) 9.379 6.941 ( -0.060 2.807 12.537) 12.848 7.676 ( -0.667 3.818 -2.813) 4.789 7.748 ( -1.671 5.272 -0.607) 5.564 9.866 ( 4.428 -14.210 -10.131) 18.005 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( -15.824 2.258 4.965) 16.738 3.717 ( 3.048 10.689 -9.679) 14.739 3.944 ( -6.835 19.803 -1.671) 21.016 6.367 ( 8.079 -12.240 -2.194) 14.829 6.678 ( -4.579 -4.105 8.156) 10.215 7.069 ( 6.575 -2.161 13.728) 15.374 7.714 ( 0.998 6.006 -0.763) 6.136 7.865 ( -5.956 7.025 1.691) 9.364 9.519 ( 6.783 -15.327 -9.339) 19.187 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( -6.513 -1.798 -9.155) 11.379 3.713 ( -12.156 4.915 -1.887) 13.247 4.331 ( -3.789 26.745 3.749) 27.271 6.069 ( 11.266 -14.434 -3.440) 18.630 6.765 ( -7.385 -6.846 3.964) 10.822 7.069 ( 11.146 -2.152 10.970) 15.786 7.760 ( 3.157 6.604 0.351) 7.328 8.052 ( -7.955 6.701 1.494) 10.508 9.189 ( 6.039 -12.764 -6.321) 15.471 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( 0.370 -2.782 -7.666) 8.163 3.957 ( -19.198 3.087 1.019) 19.472 4.665 ( -2.026 19.625 1.517) 19.788 5.741 ( 12.342 -11.624 -2.567) 17.148 6.717 ( 3.401 -10.482 0.448) 11.029 7.077 ( 3.645 -0.600 7.683) 8.525 7.799 ( 3.234 5.826 0.576) 6.688 8.179 ( -4.404 1.282 -1.173) 4.734 9.005 ( 0.367 -3.206 -1.532) 3.572 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( 3.278 -4.799 -0.000) 5.812 4.187 ( -13.105 1.375 -0.000) 13.177 4.804 ( -4.609 -3.712 -0.000) 5.918 5.552 ( 10.679 7.223 0.000) 12.892 6.498 ( 13.527 -10.237 0.000) 16.964 7.095 ( -0.934 -2.883 -0.000) 3.030 7.832 ( 1.258 3.938 0.000) 4.134 8.158 ( 0.445 -5.707 -0.000) 5.724 9.078 ( -6.704 9.138 0.000) 11.333 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( -0.000 2.090 8.997) 9.237 3.247 ( -0.000 20.126 9.846) 22.405 3.763 ( 0.000 0.815 -21.382) 21.397 6.660 ( 0.000 -5.795 0.829) 5.854 6.719 ( 0.000 -2.448 -0.949) 2.626 7.134 ( -0.000 1.286 24.436) 24.469 7.615 ( 0.000 0.164 -1.880) 1.887 7.689 ( -0.000 5.011 0.860) 5.084 9.912 ( 0.000 -10.089 -10.716) 14.718 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.181 ( -9.008 0.934 4.374) 10.057 3.536 ( 2.766 8.767 -8.180) 12.305 3.648 ( -4.529 19.224 -0.107) 19.751 6.542 ( 6.615 -7.642 -1.833) 10.272 6.711 ( -5.330 -3.471 1.156) 6.465 7.328 ( 5.205 -2.380 14.160) 15.273 7.631 ( -3.298 2.793 -0.894) 4.413 7.786 ( -1.047 6.570 3.821) 7.672 9.641 ( 4.032 -13.298 -8.843) 16.471 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( -7.489 -1.665 -3.294) 8.349 3.519 ( -8.010 4.101 -2.458) 9.328 4.016 ( -2.384 28.646 2.575) 28.860 6.314 ( 10.340 -11.645 -1.614) 15.657 6.767 ( -9.291 -5.157 1.457) 10.725 7.314 ( 10.161 -2.268 5.724) 11.881 7.703 ( -0.326 6.173 -0.203) 6.185 7.933 ( -5.071 5.253 2.920) 7.864 9.346 ( 5.838 -14.043 -4.754) 15.934 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.291 ( -1.731 -1.878 -0.000) 2.554 3.713 ( -17.828 3.162 -0.000) 18.106 4.377 ( -1.665 27.930 0.000) 27.980 6.024 ( 12.171 -14.560 -0.000) 18.977 6.803 ( -7.891 -8.879 -0.000) 11.879 7.208 ( 10.689 -0.438 0.000) 10.698 7.765 ( 3.129 7.496 0.000) 8.122 8.070 ( -6.990 4.142 -0.000) 8.125 9.111 ( 4.795 -11.185 -0.000) 12.170 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( -0.000 -0.108 2.632) 2.634 3.397 ( 0.000 15.188 1.469) 15.259 3.422 ( -0.000 6.342 -5.875) 8.645 6.635 ( 0.000 -4.368 -1.196) 4.529 6.695 ( -0.000 -0.517 -0.700) 0.870 7.525 ( -0.000 -3.164 7.592) 8.225 7.588 ( 0.000 -1.340 -0.739) 1.530 7.754 ( -0.000 6.574 4.430) 7.927 9.710 ( 0.000 -9.515 -5.661) 11.071 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -6.937 -1.189 -0.000) 7.038 3.404 ( -1.699 3.255 0.000) 3.672 3.697 ( -1.626 25.932 0.000) 25.983 6.515 ( 7.447 -7.326 0.000) 10.447 6.721 ( -6.945 -2.515 -0.000) 7.386 7.472 ( 7.483 -2.569 0.000) 7.911 7.628 ( -4.031 1.923 -0.000) 4.466 7.859 ( -1.601 5.537 0.000) 5.764 9.527 ( 3.771 -12.774 -0.000) 13.319 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( -0.000 11.293 14.325) 18.241 3.213 ( -0.000 29.556 16.940) 34.067 4.848 ( 0.000 1.944 -12.832) 12.979 5.554 ( -0.000 6.662 24.956) 25.830 6.333 ( 0.000 -16.345 5.596) 17.277 6.859 ( -0.000 5.442 3.252) 6.340 7.866 ( -0.000 4.474 -3.844) 5.898 7.887 ( 0.000 3.525 -5.523) 6.552 10.004 ( 0.000 -17.088 -7.477) 18.653 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( -9.164 9.224 10.241) 16.552 3.735 ( -1.835 27.074 15.298) 31.151 4.643 ( -0.968 3.225 -24.799) 25.026 5.934 ( -0.885 1.077 26.195) 26.232 6.211 ( -0.208 -15.164 6.768) 16.607 6.918 ( 4.722 4.719 1.556) 6.855 7.846 ( 2.063 3.503 -3.070) 5.095 7.921 ( -2.845 5.783 -2.347) 6.859 9.693 ( 2.886 -18.128 -8.724) 20.324 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( -15.663 6.341 5.929) 17.908 4.109 ( 1.398 10.780 0.912) 10.909 4.497 ( -4.512 15.204 -14.009) 21.161 5.962 ( 0.718 -20.106 5.960) 20.983 6.340 ( -0.909 4.289 17.513) 18.053 6.892 ( 9.344 1.833 1.528) 9.644 7.836 ( 2.170 2.212 -0.522) 3.143 8.029 ( -3.818 7.973 0.870) 8.883 9.354 ( 3.853 -16.130 -8.986) 18.862 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.545 ( -17.050 2.923 -0.658) 17.311 3.996 ( -0.119 -0.466 -15.201) 15.208 4.714 ( -1.966 12.697 2.292) 13.051 5.794 ( 1.923 -11.367 2.458) 11.788 6.559 ( -1.818 3.298 9.056) 9.808 6.797 ( 13.503 -1.092 5.580) 14.651 7.832 ( 2.276 0.722 1.393) 2.764 8.174 ( -2.678 5.263 1.783) 6.169 9.086 ( 0.941 -7.968 -6.200) 10.139 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( -0.000 7.167 10.388) 12.620 3.567 ( -0.000 29.594 14.109) 32.785 4.328 ( 0.000 0.739 -26.030) 26.040 6.229 ( -0.000 -1.731 25.462) 25.521 6.459 ( 0.000 -14.350 5.990) 15.550 6.911 ( -0.000 4.643 3.147) 5.610 7.777 ( -0.000 6.439 -3.903) 7.530 7.802 ( -0.000 4.572 -1.485) 4.807 9.817 ( 0.000 -17.644 -9.137) 19.869 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( -8.789 5.099 6.086) 11.844 3.981 ( 3.028 10.651 -6.392) 12.786 4.133 ( -4.734 19.723 -5.786) 21.092 6.253 ( 2.432 -17.880 4.136) 18.512 6.487 ( -1.711 -2.211 11.087) 11.434 7.000 ( 4.747 2.552 9.396) 10.832 7.815 ( 1.606 6.403 -0.603) 6.629 7.881 ( -3.904 7.314 -0.495) 8.305 9.489 ( 2.931 -18.078 -9.299) 20.540 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( -13.464 2.179 0.235) 13.641 3.799 ( -1.149 0.793 -16.593) 16.652 4.537 ( -1.396 25.383 7.702) 26.562 6.018 ( 5.668 -17.544 -0.115) 18.437 6.579 ( -5.479 -2.608 2.705) 6.644 7.052 ( 11.315 0.201 12.900) 17.160 7.857 ( 3.285 4.556 1.738) 5.879 8.039 ( -7.081 8.410 -0.095) 10.994 9.164 ( 3.203 -14.340 -7.522) 16.507 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( -3.815 -1.898 -11.003) 11.799 3.787 ( -14.680 1.848 -2.667) 15.034 4.808 ( 3.211 8.111 4.158) 9.664 5.791 ( 6.465 -4.128 -1.754) 7.868 6.606 ( -4.102 -4.987 -0.805) 6.507 7.056 ( 12.547 -0.040 12.389) 17.633 7.880 ( 3.869 2.589 2.200) 5.149 8.157 ( -4.644 0.457 -2.908) 5.499 8.991 ( -1.571 -1.547 -2.269) 3.164 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( 2.427 -4.365 -8.059) 9.481 4.006 ( -19.606 1.335 0.429) 19.656 4.693 ( 6.854 -18.640 -0.326) 19.863 5.801 ( 5.594 17.709 -0.359) 18.575 6.527 ( 6.270 -5.444 -0.771) 8.339 7.050 ( 6.640 -1.733 7.027) 9.822 7.879 ( 2.793 0.491 1.326) 3.130 8.088 ( -0.975 -8.653 -3.277) 9.304 9.117 ( -7.429 12.750 1.081) 14.796 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 6.322 -6.917 -0.000) 9.371 4.127 ( 4.690 -12.172 -0.000) 13.044 4.443 ( -16.716 -15.456 -0.000) 22.766 5.965 ( 7.542 21.436 0.000) 22.725 6.328 ( 17.451 -4.104 0.000) 17.927 7.012 ( 1.549 -4.204 -0.000) 4.480 7.864 ( 0.077 -1.175 -0.000) 1.178 7.974 ( -1.247 -9.321 -0.000) 9.404 9.400 ( -8.958 17.887 0.000) 20.005 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -0.000 3.230 5.823) 6.659 3.782 ( 0.000 1.501 -20.561) 20.616 3.840 ( -0.000 29.550 9.640) 31.082 6.491 ( 0.000 -11.319 3.210) 11.765 6.585 ( -0.000 -7.397 0.697) 7.429 7.164 ( -0.000 1.647 17.935) 18.011 7.693 ( 0.000 7.199 -3.352) 7.941 7.818 ( -0.000 5.788 2.499) 6.304 9.598 ( 0.000 -16.850 -9.789) 19.487 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( -7.477 1.200 0.819) 7.617 3.601 ( -0.993 1.491 -13.103) 13.224 4.288 ( -0.685 30.697 6.799) 31.448 6.292 ( 8.364 -15.907 0.001) 17.972 6.564 ( -8.576 -6.825 -0.316) 10.965 7.315 ( 8.470 0.986 13.743) 16.174 7.779 ( -3.456 9.451 -2.228) 10.306 7.919 ( -1.377 4.898 2.898) 5.855 9.289 ( 2.415 -16.617 -7.608) 18.434 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( -5.393 -1.331 -4.461) 7.124 3.589 ( -9.921 2.205 -2.720) 10.521 4.674 ( 1.260 26.081 3.452) 26.338 5.992 ( 10.004 -15.552 -1.231) 18.533 6.588 ( -10.081 -7.750 -0.266) 12.718 7.319 ( 13.837 1.398 7.725) 15.909 7.885 ( 1.981 7.647 0.427) 7.911 8.027 ( -7.196 3.053 -0.587) 7.839 9.036 ( 1.601 -11.204 -3.219) 11.767 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( -0.704 -2.731 -0.000) 2.820 3.768 ( -18.168 1.780 -0.000) 18.255 4.861 ( 5.303 6.225 0.000) 8.178 5.762 ( 8.210 -1.204 0.000) 8.298 6.594 ( -5.564 -7.381 -0.000) 9.244 7.218 ( 13.060 0.262 0.000) 13.063 7.910 ( 4.529 3.425 0.000) 5.679 8.104 ( -5.442 -2.829 -0.000) 6.134 8.969 ( -3.133 1.667 -0.000) 3.549 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( -0.000 0.060 0.557) 0.561 3.461 ( 0.000 2.114 -6.782) 7.104 3.994 ( -0.000 30.506 3.567) 30.714 6.513 ( -0.000 -6.261 -0.579) 6.288 6.571 ( 0.000 -11.803 -0.140) 11.804 7.494 ( -0.000 1.517 9.136) 9.261 7.625 ( 0.000 4.883 -2.922) 5.691 7.893 ( -0.000 5.342 3.032) 6.142 9.415 ( 0.000 -15.776 -5.127) 16.588 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( -5.019 -0.801 -0.000) 5.082 3.468 ( -3.685 2.356 -0.000) 4.374 4.368 ( 0.099 31.316 0.000) 31.316 6.285 ( 11.195 -14.411 -0.000) 18.249 6.557 ( -11.740 -9.367 -0.000) 15.019 7.490 ( 12.764 3.280 0.000) 13.178 7.742 ( -7.726 7.986 0.000) 11.112 7.962 ( -0.815 3.227 0.000) 3.328 9.192 ( 1.967 -15.517 -0.000) 15.641 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( -0.000 3.295 2.144) 3.931 3.791 ( -0.000 -0.249 -19.210) 19.212 4.524 ( -0.000 27.839 9.813) 29.518 6.085 ( -0.000 -21.537 3.828) 21.875 6.507 ( -0.000 0.219 -1.603) 1.618 7.204 ( -0.000 1.457 15.182) 15.251 7.891 ( 0.000 6.411 -0.060) 6.411 7.944 ( -0.000 7.303 0.007) 7.303 9.203 ( 0.000 -16.404 -8.220) 18.348 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -5.901 1.255 -2.598) 6.568 3.617 ( -2.151 -0.218 -11.511) 11.712 4.873 ( 1.761 14.663 6.909) 16.304 5.893 ( 2.426 -12.895 2.662) 13.388 6.490 ( -3.666 0.549 -5.166) 6.359 7.336 ( 8.974 0.240 14.666) 17.195 7.951 ( 1.614 2.288 2.509) 3.760 8.023 ( -5.149 4.653 -4.525) 8.285 8.979 ( 0.020 -7.756 -4.483) 8.958 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( -0.000 0.290 -1.509) 1.537 3.499 ( 0.000 1.104 -5.784) 5.889 4.691 ( -0.000 28.259 4.131) 28.559 6.148 ( -0.000 -21.128 1.621) 21.190 6.422 ( 0.000 -2.747 -3.233) 4.242 7.548 ( -0.000 1.764 12.769) 12.890 7.806 ( 0.000 9.555 -6.226) 11.404 7.984 ( -0.000 2.472 1.571) 2.929 9.056 ( -0.000 -13.833 -3.905) 14.373 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.24e-05 0.00e+00 6.61e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -3.330 -0.507 -0.000) 3.368 3.504 ( -4.792 0.738 -0.000) 4.849 4.957 ( 2.465 13.150 0.000) 13.379 5.923 ( 5.197 -9.581 -0.000) 10.900 6.418 ( -6.544 -2.701 -0.000) 7.079 7.552 ( 13.839 1.449 0.000) 13.914 7.913 ( -9.638 3.287 -0.000) 10.183 7.999 ( 1.846 0.386 0.000) 1.886 8.926 ( -0.814 -4.643 -0.000) 4.714 =================== 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 3/30375 10.0 7035.364 7035.364 7035.364 0.000 0.000 -0.000 3/30375 20.0 3439.689 3439.689 3439.689 0.000 0.000 -0.000 3/30375 30.0 1300.033 1300.033 1300.033 0.000 0.000 -0.000 3/30375 40.0 599.053 599.053 599.053 0.000 0.000 -0.000 3/30375 50.0 342.264 342.264 342.264 0.000 0.000 -0.000 3/30375 60.0 227.383 227.383 227.383 0.000 0.000 -0.000 3/30375 70.0 166.989 166.989 166.989 0.000 0.000 -0.000 3/30375 80.0 131.206 131.206 131.206 0.000 0.000 -0.000 3/30375 90.0 108.018 108.018 108.018 0.000 0.000 -0.000 3/30375 100.0 91.931 91.931 91.931 0.000 0.000 -0.000 3/30375 110.0 80.165 80.165 80.165 0.000 0.000 -0.000 3/30375 120.0 71.196 71.196 71.196 0.000 0.000 -0.000 3/30375 130.0 64.130 64.130 64.130 0.000 0.000 -0.000 3/30375 140.0 58.414 58.414 58.414 0.000 0.000 -0.000 3/30375 150.0 53.689 53.689 53.689 0.000 0.000 -0.000 3/30375 160.0 49.712 49.712 49.712 0.000 0.000 -0.000 3/30375 170.0 46.315 46.315 46.315 0.000 0.000 -0.000 3/30375 180.0 43.375 43.375 43.375 0.000 0.000 -0.000 3/30375 190.0 40.805 40.805 40.805 0.000 0.000 -0.000 3/30375 200.0 38.536 38.536 38.536 0.000 0.000 -0.000 3/30375 210.0 36.517 36.517 36.517 0.000 0.000 -0.000 3/30375 220.0 34.707 34.707 34.707 0.000 0.000 -0.000 3/30375 230.0 33.075 33.075 33.075 0.000 0.000 -0.000 3/30375 240.0 31.596 31.596 31.596 0.000 0.000 -0.000 3/30375 250.0 30.247 30.247 30.247 0.000 0.000 -0.000 3/30375 260.0 29.012 29.012 29.012 0.000 0.000 -0.000 3/30375 270.0 27.878 27.878 27.878 0.000 0.000 -0.000 3/30375 280.0 26.831 26.831 26.831 0.000 0.000 -0.000 3/30375 290.0 25.862 25.862 25.862 0.000 0.000 -0.000 3/30375 300.0 24.962 24.962 24.962 0.000 0.000 -0.000 3/30375 310.0 24.124 24.124 24.124 0.000 0.000 -0.000 3/30375 320.0 23.342 23.342 23.342 0.000 0.000 -0.000 3/30375 330.0 22.610 22.610 22.610 0.000 0.000 -0.000 3/30375 340.0 21.923 21.923 21.923 0.000 0.000 -0.000 3/30375 350.0 21.278 21.278 21.278 0.000 0.000 -0.000 3/30375 360.0 20.670 20.670 20.670 0.000 0.000 -0.000 3/30375 370.0 20.096 20.096 20.096 0.000 0.000 -0.000 3/30375 380.0 19.554 19.554 19.554 0.000 0.000 -0.000 3/30375 390.0 19.041 19.041 19.041 0.000 0.000 -0.000 3/30375 400.0 18.555 18.555 18.555 0.000 0.000 -0.000 3/30375 410.0 18.093 18.093 18.093 0.000 0.000 -0.000 3/30375 420.0 17.654 17.654 17.654 0.000 0.000 -0.000 3/30375 430.0 17.235 17.235 17.235 0.000 0.000 -0.000 3/30375 440.0 16.837 16.837 16.837 0.000 0.000 -0.000 3/30375 450.0 16.457 16.457 16.457 0.000 0.000 -0.000 3/30375 460.0 16.093 16.093 16.093 0.000 0.000 -0.000 3/30375 470.0 15.746 15.746 15.746 0.000 0.000 -0.000 3/30375 480.0 15.413 15.413 15.413 0.000 0.000 -0.000 3/30375 490.0 15.095 15.095 15.095 0.000 0.000 -0.000 3/30375 500.0 14.789 14.789 14.789 0.000 0.000 -0.000 3/30375 510.0 14.495 14.495 14.495 0.000 0.000 -0.000 3/30375 520.0 14.213 14.213 14.213 0.000 0.000 -0.000 3/30375 530.0 13.942 13.942 13.942 0.000 0.000 -0.000 3/30375 540.0 13.682 13.682 13.682 0.000 0.000 -0.000 3/30375 550.0 13.430 13.430 13.430 0.000 0.000 -0.000 3/30375 560.0 13.188 13.188 13.188 0.000 0.000 -0.000 3/30375 570.0 12.955 12.955 12.955 0.000 0.000 -0.000 3/30375 580.0 12.730 12.730 12.730 0.000 0.000 -0.000 3/30375 590.0 12.512 12.512 12.512 0.000 0.000 -0.000 3/30375 600.0 12.302 12.302 12.302 0.000 0.000 -0.000 3/30375 610.0 12.099 12.099 12.099 0.000 0.000 -0.000 3/30375 620.0 11.902 11.902 11.902 0.000 0.000 -0.000 3/30375 630.0 11.712 11.712 11.712 0.000 0.000 -0.000 3/30375 640.0 11.528 11.528 11.528 0.000 0.000 -0.000 3/30375 650.0 11.349 11.349 11.349 0.000 0.000 -0.000 3/30375 660.0 11.176 11.176 11.176 0.000 0.000 -0.000 3/30375 670.0 11.009 11.009 11.009 0.000 0.000 -0.000 3/30375 680.0 10.846 10.846 10.846 0.000 0.000 -0.000 3/30375 690.0 10.688 10.688 10.688 0.000 0.000 -0.000 3/30375 700.0 10.534 10.534 10.534 0.000 0.000 -0.000 3/30375 710.0 10.385 10.385 10.385 0.000 0.000 -0.000 3/30375 720.0 10.240 10.240 10.240 0.000 0.000 -0.000 3/30375 730.0 10.099 10.099 10.099 0.000 0.000 -0.000 3/30375 740.0 9.962 9.962 9.962 0.000 0.000 -0.000 3/30375 750.0 9.829 9.829 9.829 0.000 0.000 -0.000 3/30375 760.0 9.699 9.699 9.699 0.000 0.000 -0.000 3/30375 770.0 9.573 9.573 9.573 0.000 0.000 -0.000 3/30375 780.0 9.449 9.449 9.449 0.000 0.000 -0.000 3/30375 790.0 9.329 9.329 9.329 0.000 0.000 -0.000 3/30375 800.0 9.212 9.212 9.212 0.000 0.000 -0.000 3/30375 810.0 9.098 9.098 9.098 0.000 0.000 -0.000 3/30375 820.0 8.987 8.987 8.987 0.000 0.000 -0.000 3/30375 830.0 8.878 8.878 8.878 0.000 0.000 -0.000 3/30375 840.0 8.772 8.772 8.772 0.000 0.000 -0.000 3/30375 850.0 8.669 8.669 8.669 0.000 0.000 -0.000 3/30375 860.0 8.568 8.568 8.568 0.000 0.000 -0.000 3/30375 870.0 8.469 8.469 8.469 0.000 0.000 -0.000 3/30375 880.0 8.373 8.373 8.373 0.000 0.000 -0.000 3/30375 890.0 8.278 8.278 8.278 0.000 0.000 -0.000 3/30375 900.0 8.186 8.186 8.186 0.000 0.000 -0.000 3/30375 910.0 8.096 8.096 8.096 0.000 0.000 -0.000 3/30375 920.0 8.008 8.008 8.008 0.000 0.000 -0.000 3/30375 930.0 7.922 7.922 7.922 0.000 0.000 -0.000 3/30375 940.0 7.837 7.837 7.837 0.000 0.000 -0.000 3/30375 950.0 7.754 7.754 7.754 0.000 0.000 -0.000 3/30375 960.0 7.674 7.674 7.674 0.000 0.000 -0.000 3/30375 970.0 7.594 7.594 7.594 0.000 0.000 -0.000 3/30375 980.0 7.517 7.517 7.517 0.000 0.000 -0.000 3/30375 990.0 7.441 7.441 7.441 0.000 0.000 -0.000 3/30375 1000.0 7.366 7.366 7.366 0.000 0.000 -0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:21:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|