----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:11:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.059786275000001 3.059786275000001 b 3.059786275000001 0.000000000000000 3.059786275000001 c 3.059786275000001 3.059786275000001 0.000000000000000 Atomic positions (fractional): *1 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070 *2 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 *3 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.119572550000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.119572550000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.119572550000002 Atomic positions (fractional): *1 Ru 0.25000000000000 0.75000000000000 0.75000000000000 101.070 > 1 2 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070 > 1 3 Ru 0.75000000000000 0.75000000000000 0.25000000000000 101.070 > 1 4 Ru 0.75000000000000 0.25000000000000 0.75000000000000 101.070 > 1 *5 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 2 6 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 2 7 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 2 8 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 2 *9 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 3 10 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 3 11 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 3 12 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.239145100000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.239145100000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.239145100000004 Atomic positions (fractional): *1 Ru 0.12500000000000 0.37500000000000 0.37500000000000 101.070 > 1 2 Ru 0.62500000000000 0.37500000000000 0.37500000000000 101.070 > 1 3 Ru 0.12500000000000 0.87500000000000 0.37500000000000 101.070 > 1 4 Ru 0.62500000000000 0.87500000000000 0.37500000000000 101.070 > 1 5 Ru 0.12500000000000 0.37500000000000 0.87500000000000 101.070 > 1 6 Ru 0.62500000000000 0.37500000000000 0.87500000000000 101.070 > 1 7 Ru 0.12500000000000 0.87500000000000 0.87500000000000 101.070 > 1 8 Ru 0.62500000000000 0.87500000000000 0.87500000000000 101.070 > 1 9 Ru 0.12500000000000 0.12500000000000 0.12500000000000 101.070 > 1 10 Ru 0.62500000000000 0.12500000000000 0.12500000000000 101.070 > 1 11 Ru 0.12500000000000 0.62500000000000 0.12500000000000 101.070 > 1 12 Ru 0.62500000000000 0.62500000000000 0.12500000000000 101.070 > 1 13 Ru 0.12500000000000 0.12500000000000 0.62500000000000 101.070 > 1 14 Ru 0.62500000000000 0.12500000000000 0.62500000000000 101.070 > 1 15 Ru 0.12500000000000 0.62500000000000 0.62500000000000 101.070 > 1 16 Ru 0.62500000000000 0.62500000000000 0.62500000000000 101.070 > 1 17 Ru 0.37500000000000 0.37500000000000 0.12500000000000 101.070 > 1 18 Ru 0.87500000000000 0.37500000000000 0.12500000000000 101.070 > 1 19 Ru 0.37500000000000 0.87500000000000 0.12500000000000 101.070 > 1 20 Ru 0.87500000000000 0.87500000000000 0.12500000000000 101.070 > 1 21 Ru 0.37500000000000 0.37500000000000 0.62500000000000 101.070 > 1 22 Ru 0.87500000000000 0.37500000000000 0.62500000000000 101.070 > 1 23 Ru 0.37500000000000 0.87500000000000 0.62500000000000 101.070 > 1 24 Ru 0.87500000000000 0.87500000000000 0.62500000000000 101.070 > 1 25 Ru 0.37500000000000 0.12500000000000 0.37500000000000 101.070 > 1 26 Ru 0.87500000000000 0.12500000000000 0.37500000000000 101.070 > 1 27 Ru 0.37500000000000 0.62500000000000 0.37500000000000 101.070 > 1 28 Ru 0.87500000000000 0.62500000000000 0.37500000000000 101.070 > 1 29 Ru 0.37500000000000 0.12500000000000 0.87500000000000 101.070 > 1 30 Ru 0.87500000000000 0.12500000000000 0.87500000000000 101.070 > 1 31 Ru 0.37500000000000 0.62500000000000 0.87500000000000 101.070 > 1 32 Ru 0.87500000000000 0.62500000000000 0.87500000000000 101.070 > 1 *33 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 2 34 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 2 35 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 2 36 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 2 37 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 2 38 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 2 39 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 2 40 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 2 41 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 2 42 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 2 43 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 2 44 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 2 45 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 2 46 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 2 47 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 2 48 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 2 49 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 2 50 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 2 51 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 2 52 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 2 53 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 2 54 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 2 55 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 2 56 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 2 57 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 2 58 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 2 59 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 2 60 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 2 61 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 2 62 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 2 63 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 2 64 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 2 *65 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 3 66 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 3 67 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 3 68 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 3 69 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 3 70 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 3 71 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 3 72 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 3 73 Ta 0.00000000000000 0.25000000000000 0.25000000000000 180.948 > 3 74 Ta 0.50000000000000 0.25000000000000 0.25000000000000 180.948 > 3 75 Ta 0.00000000000000 0.75000000000000 0.25000000000000 180.948 > 3 76 Ta 0.50000000000000 0.75000000000000 0.25000000000000 180.948 > 3 77 Ta 0.00000000000000 0.25000000000000 0.75000000000000 180.948 > 3 78 Ta 0.50000000000000 0.25000000000000 0.75000000000000 180.948 > 3 79 Ta 0.00000000000000 0.75000000000000 0.75000000000000 180.948 > 3 80 Ta 0.50000000000000 0.75000000000000 0.75000000000000 180.948 > 3 81 Ta 0.25000000000000 0.00000000000000 0.25000000000000 180.948 > 3 82 Ta 0.75000000000000 0.00000000000000 0.25000000000000 180.948 > 3 83 Ta 0.25000000000000 0.50000000000000 0.25000000000000 180.948 > 3 84 Ta 0.75000000000000 0.50000000000000 0.25000000000000 180.948 > 3 85 Ta 0.25000000000000 0.00000000000000 0.75000000000000 180.948 > 3 86 Ta 0.75000000000000 0.00000000000000 0.75000000000000 180.948 > 3 87 Ta 0.25000000000000 0.50000000000000 0.75000000000000 180.948 > 3 88 Ta 0.75000000000000 0.50000000000000 0.75000000000000 180.948 > 3 89 Ta 0.25000000000000 0.25000000000000 0.00000000000000 180.948 > 3 90 Ta 0.75000000000000 0.25000000000000 0.00000000000000 180.948 > 3 91 Ta 0.25000000000000 0.75000000000000 0.00000000000000 180.948 > 3 92 Ta 0.75000000000000 0.75000000000000 0.00000000000000 180.948 > 3 93 Ta 0.25000000000000 0.25000000000000 0.50000000000000 180.948 > 3 94 Ta 0.75000000000000 0.25000000000000 0.50000000000000 180.948 > 3 95 Ta 0.25000000000000 0.75000000000000 0.50000000000000 180.948 > 3 96 Ta 0.75000000000000 0.75000000000000 0.50000000000000 180.948 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.4979758 0.0000000 0.0000000 0.0000000 19.4979758 0.0000000 0.0000000 0.0000000 19.4979758 -------------------------- Born effective charges -------------------------- 1 Ru -7.2179144 0.0000000 0.0000000 0.0000000 -7.2179144 0.0000000 0.0000000 0.0000000 -7.2179144 2 Sb 2.4834977 0.0000000 0.0000000 0.0000000 2.4834977 0.0000000 0.0000000 0.0000000 2.4834977 3 Ta 4.7344166 0.0000000 0.0000000 0.0000000 4.7344166 0.0000000 0.0000000 0.0000000 4.7344166 ---------------------------------------------------------------------------- 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: 0.023 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.028 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:11:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:11:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.059786275000001 3.059786275000001 b 3.059786275000001 0.000000000000000 3.059786275000001 c 3.059786275000001 3.059786275000001 0.000000000000000 Atomic positions (fractional): 1 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070 2 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 3 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.239145100000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.239145100000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.239145100000004 Atomic positions (fractional): 1 Ru 0.12500000000000 0.37500000000000 0.37500000000000 101.070 > 1 2 Ru 0.62500000000000 0.37500000000000 0.37500000000000 101.070 > 1 3 Ru 0.12500000000000 0.87500000000000 0.37500000000000 101.070 > 1 4 Ru 0.62500000000000 0.87500000000000 0.37500000000000 101.070 > 1 5 Ru 0.12500000000000 0.37500000000000 0.87500000000000 101.070 > 1 6 Ru 0.62500000000000 0.37500000000000 0.87500000000000 101.070 > 1 7 Ru 0.12500000000000 0.87500000000000 0.87500000000000 101.070 > 1 8 Ru 0.62500000000000 0.87500000000000 0.87500000000000 101.070 > 1 9 Ru 0.12500000000000 0.12500000000000 0.12500000000000 101.070 > 1 10 Ru 0.62500000000000 0.12500000000000 0.12500000000000 101.070 > 1 11 Ru 0.12500000000000 0.62500000000000 0.12500000000000 101.070 > 1 12 Ru 0.62500000000000 0.62500000000000 0.12500000000000 101.070 > 1 13 Ru 0.12500000000000 0.12500000000000 0.62500000000000 101.070 > 1 14 Ru 0.62500000000000 0.12500000000000 0.62500000000000 101.070 > 1 15 Ru 0.12500000000000 0.62500000000000 0.62500000000000 101.070 > 1 16 Ru 0.62500000000000 0.62500000000000 0.62500000000000 101.070 > 1 17 Ru 0.37500000000000 0.37500000000000 0.12500000000000 101.070 > 1 18 Ru 0.87500000000000 0.37500000000000 0.12500000000000 101.070 > 1 19 Ru 0.37500000000000 0.87500000000000 0.12500000000000 101.070 > 1 20 Ru 0.87500000000000 0.87500000000000 0.12500000000000 101.070 > 1 21 Ru 0.37500000000000 0.37500000000000 0.62500000000000 101.070 > 1 22 Ru 0.87500000000000 0.37500000000000 0.62500000000000 101.070 > 1 23 Ru 0.37500000000000 0.87500000000000 0.62500000000000 101.070 > 1 24 Ru 0.87500000000000 0.87500000000000 0.62500000000000 101.070 > 1 25 Ru 0.37500000000000 0.12500000000000 0.37500000000000 101.070 > 1 26 Ru 0.87500000000000 0.12500000000000 0.37500000000000 101.070 > 1 27 Ru 0.37500000000000 0.62500000000000 0.37500000000000 101.070 > 1 28 Ru 0.87500000000000 0.62500000000000 0.37500000000000 101.070 > 1 29 Ru 0.37500000000000 0.12500000000000 0.87500000000000 101.070 > 1 30 Ru 0.87500000000000 0.12500000000000 0.87500000000000 101.070 > 1 31 Ru 0.37500000000000 0.62500000000000 0.87500000000000 101.070 > 1 32 Ru 0.87500000000000 0.62500000000000 0.87500000000000 101.070 > 1 33 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 33 38 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 33 39 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 33 40 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 33 41 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 33 42 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 33 43 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 33 44 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 33 45 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 33 46 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 33 47 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 33 48 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 33 49 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 33 50 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 33 51 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 33 52 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 33 53 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 33 54 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 33 55 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 33 56 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 33 57 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 33 58 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 33 59 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 33 60 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 33 61 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 33 62 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 33 63 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 33 64 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 33 65 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 65 66 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 65 67 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 65 68 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 65 69 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 65 70 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 65 71 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 65 72 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 65 73 Ta 0.00000000000000 0.25000000000000 0.25000000000000 180.948 > 65 74 Ta 0.50000000000000 0.25000000000000 0.25000000000000 180.948 > 65 75 Ta 0.00000000000000 0.75000000000000 0.25000000000000 180.948 > 65 76 Ta 0.50000000000000 0.75000000000000 0.25000000000000 180.948 > 65 77 Ta 0.00000000000000 0.25000000000000 0.75000000000000 180.948 > 65 78 Ta 0.50000000000000 0.25000000000000 0.75000000000000 180.948 > 65 79 Ta 0.00000000000000 0.75000000000000 0.75000000000000 180.948 > 65 80 Ta 0.50000000000000 0.75000000000000 0.75000000000000 180.948 > 65 81 Ta 0.25000000000000 0.00000000000000 0.25000000000000 180.948 > 65 82 Ta 0.75000000000000 0.00000000000000 0.25000000000000 180.948 > 65 83 Ta 0.25000000000000 0.50000000000000 0.25000000000000 180.948 > 65 84 Ta 0.75000000000000 0.50000000000000 0.25000000000000 180.948 > 65 85 Ta 0.25000000000000 0.00000000000000 0.75000000000000 180.948 > 65 86 Ta 0.75000000000000 0.00000000000000 0.75000000000000 180.948 > 65 87 Ta 0.25000000000000 0.50000000000000 0.75000000000000 180.948 > 65 88 Ta 0.75000000000000 0.50000000000000 0.75000000000000 180.948 > 65 89 Ta 0.25000000000000 0.25000000000000 0.00000000000000 180.948 > 65 90 Ta 0.75000000000000 0.25000000000000 0.00000000000000 180.948 > 65 91 Ta 0.25000000000000 0.75000000000000 0.00000000000000 180.948 > 65 92 Ta 0.75000000000000 0.75000000000000 0.00000000000000 180.948 > 65 93 Ta 0.25000000000000 0.25000000000000 0.50000000000000 180.948 > 65 94 Ta 0.75000000000000 0.25000000000000 0.50000000000000 180.948 > 65 95 Ta 0.25000000000000 0.75000000000000 0.50000000000000 180.948 > 65 96 Ta 0.75000000000000 0.75000000000000 0.50000000000000 180.948 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.4979758 0.0000000 0.0000000 0.0000000 19.4979758 0.0000000 0.0000000 0.0000000 19.4979758 -------------------------- Born effective charges -------------------------- 1 Ru -7.2179144 0.0000000 0.0000000 0.0000000 -7.2179144 0.0000000 0.0000000 0.0000000 -7.2179144 2 Sb 2.4834977 0.0000000 0.0000000 0.0000000 2.4834977 0.0000000 0.0000000 0.0000000 2.4834977 3 Ta 4.7344166 0.0000000 0.0000000 0.0000000 4.7344166 0.0000000 0.0000000 0.0000000 4.7344166 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:11:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:11:10]------------------------- 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 3.059786275000001 3.059786275000001 b 3.059786275000001 0.000000000000000 3.059786275000001 c 3.059786275000001 3.059786275000001 0.000000000000000 Atomic positions (fractional): 1 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070 2 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 3 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.239145100000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.239145100000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.239145100000004 Atomic positions (fractional): 1 Ru 0.12500000000000 0.37500000000000 0.37500000000000 101.070 > 1 2 Ru 0.62500000000000 0.37500000000000 0.37500000000000 101.070 > 1 3 Ru 0.12500000000000 0.87500000000000 0.37500000000000 101.070 > 1 4 Ru 0.62500000000000 0.87500000000000 0.37500000000000 101.070 > 1 5 Ru 0.12500000000000 0.37500000000000 0.87500000000000 101.070 > 1 6 Ru 0.62500000000000 0.37500000000000 0.87500000000000 101.070 > 1 7 Ru 0.12500000000000 0.87500000000000 0.87500000000000 101.070 > 1 8 Ru 0.62500000000000 0.87500000000000 0.87500000000000 101.070 > 1 9 Ru 0.12500000000000 0.12500000000000 0.12500000000000 101.070 > 1 10 Ru 0.62500000000000 0.12500000000000 0.12500000000000 101.070 > 1 11 Ru 0.12500000000000 0.62500000000000 0.12500000000000 101.070 > 1 12 Ru 0.62500000000000 0.62500000000000 0.12500000000000 101.070 > 1 13 Ru 0.12500000000000 0.12500000000000 0.62500000000000 101.070 > 1 14 Ru 0.62500000000000 0.12500000000000 0.62500000000000 101.070 > 1 15 Ru 0.12500000000000 0.62500000000000 0.62500000000000 101.070 > 1 16 Ru 0.62500000000000 0.62500000000000 0.62500000000000 101.070 > 1 17 Ru 0.37500000000000 0.37500000000000 0.12500000000000 101.070 > 1 18 Ru 0.87500000000000 0.37500000000000 0.12500000000000 101.070 > 1 19 Ru 0.37500000000000 0.87500000000000 0.12500000000000 101.070 > 1 20 Ru 0.87500000000000 0.87500000000000 0.12500000000000 101.070 > 1 21 Ru 0.37500000000000 0.37500000000000 0.62500000000000 101.070 > 1 22 Ru 0.87500000000000 0.37500000000000 0.62500000000000 101.070 > 1 23 Ru 0.37500000000000 0.87500000000000 0.62500000000000 101.070 > 1 24 Ru 0.87500000000000 0.87500000000000 0.62500000000000 101.070 > 1 25 Ru 0.37500000000000 0.12500000000000 0.37500000000000 101.070 > 1 26 Ru 0.87500000000000 0.12500000000000 0.37500000000000 101.070 > 1 27 Ru 0.37500000000000 0.62500000000000 0.37500000000000 101.070 > 1 28 Ru 0.87500000000000 0.62500000000000 0.37500000000000 101.070 > 1 29 Ru 0.37500000000000 0.12500000000000 0.87500000000000 101.070 > 1 30 Ru 0.87500000000000 0.12500000000000 0.87500000000000 101.070 > 1 31 Ru 0.37500000000000 0.62500000000000 0.87500000000000 101.070 > 1 32 Ru 0.87500000000000 0.62500000000000 0.87500000000000 101.070 > 1 33 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 33 38 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 33 39 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 33 40 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 33 41 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 33 42 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 33 43 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 33 44 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 33 45 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 33 46 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 33 47 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 33 48 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 33 49 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 33 50 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 33 51 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 33 52 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 33 53 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 33 54 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 33 55 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 33 56 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 33 57 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 33 58 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 33 59 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 33 60 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 33 61 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 33 62 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 33 63 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 33 64 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 33 65 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 65 66 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 65 67 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 65 68 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 65 69 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 65 70 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 65 71 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 65 72 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 65 73 Ta 0.00000000000000 0.25000000000000 0.25000000000000 180.948 > 65 74 Ta 0.50000000000000 0.25000000000000 0.25000000000000 180.948 > 65 75 Ta 0.00000000000000 0.75000000000000 0.25000000000000 180.948 > 65 76 Ta 0.50000000000000 0.75000000000000 0.25000000000000 180.948 > 65 77 Ta 0.00000000000000 0.25000000000000 0.75000000000000 180.948 > 65 78 Ta 0.50000000000000 0.25000000000000 0.75000000000000 180.948 > 65 79 Ta 0.00000000000000 0.75000000000000 0.75000000000000 180.948 > 65 80 Ta 0.50000000000000 0.75000000000000 0.75000000000000 180.948 > 65 81 Ta 0.25000000000000 0.00000000000000 0.25000000000000 180.948 > 65 82 Ta 0.75000000000000 0.00000000000000 0.25000000000000 180.948 > 65 83 Ta 0.25000000000000 0.50000000000000 0.25000000000000 180.948 > 65 84 Ta 0.75000000000000 0.50000000000000 0.25000000000000 180.948 > 65 85 Ta 0.25000000000000 0.00000000000000 0.75000000000000 180.948 > 65 86 Ta 0.75000000000000 0.00000000000000 0.75000000000000 180.948 > 65 87 Ta 0.25000000000000 0.50000000000000 0.75000000000000 180.948 > 65 88 Ta 0.75000000000000 0.50000000000000 0.75000000000000 180.948 > 65 89 Ta 0.25000000000000 0.25000000000000 0.00000000000000 180.948 > 65 90 Ta 0.75000000000000 0.25000000000000 0.00000000000000 180.948 > 65 91 Ta 0.25000000000000 0.75000000000000 0.00000000000000 180.948 > 65 92 Ta 0.75000000000000 0.75000000000000 0.00000000000000 180.948 > 65 93 Ta 0.25000000000000 0.25000000000000 0.50000000000000 180.948 > 65 94 Ta 0.75000000000000 0.25000000000000 0.50000000000000 180.948 > 65 95 Ta 0.25000000000000 0.75000000000000 0.50000000000000 180.948 > 65 96 Ta 0.75000000000000 0.75000000000000 0.50000000000000 180.948 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.4979758 0.0000000 0.0000000 0.0000000 19.4979758 0.0000000 0.0000000 0.0000000 19.4979758 -------------------------- Born effective charges -------------------------- 1 Ru -7.2179144 0.0000000 0.0000000 0.0000000 -7.2179144 0.0000000 0.0000000 0.0000000 -7.2179144 2 Sb 2.4834977 0.0000000 0.0000000 0.0000000 2.4834977 0.0000000 0.0000000 0.0000000 2.4834977 3 Ta 4.7344166 0.0000000 0.0000000 0.0000000 4.7344166 0.0000000 0.0000000 0.0000000 4.7344166 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] 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: 1.08, Number of G-points: 307, Lambda: 0.50 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.909 ( -0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.061 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -14.771 14.771 14.771) 25.584 0.515 ( -14.771 14.771 14.771) 25.584 1.033 ( -29.097 29.097 29.097) 50.398 4.910 ( 0.004 -0.004 -0.004) 0.006 4.910 ( 0.004 -0.004 -0.004) 0.006 5.069 ( -1.098 1.098 1.098) 1.901 7.063 ( -0.065 0.065 0.065) 0.113 7.063 ( -0.065 0.065 0.065) 0.113 8.666 ( 2.281 -2.281 -2.281) 3.950 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -14.899 14.899 14.899) 25.806 1.035 ( -14.899 14.899 14.899) 25.806 2.024 ( -27.299 27.299 27.299) 47.283 4.904 ( 0.388 -0.388 -0.388) 0.673 4.904 ( 0.388 -0.388 -0.388) 0.673 5.119 ( -1.649 1.649 1.649) 2.856 7.063 ( 0.124 -0.124 -0.124) 0.216 7.063 ( 0.124 -0.124 -0.124) 0.216 8.545 ( 4.590 -4.590 -4.590) 7.950 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -14.787 14.787 14.787) 25.612 1.556 ( -14.787 14.787 14.787) 25.612 2.934 ( -24.493 24.493 24.493) 42.423 4.875 ( 1.381 -1.381 -1.381) 2.392 4.875 ( 1.381 -1.381 -1.381) 2.392 5.176 ( -1.485 1.485 1.485) 2.573 7.051 ( 0.579 -0.579 -0.579) 1.004 7.051 ( 0.579 -0.579 -0.579) 1.004 8.345 ( 6.787 -6.787 -6.787) 11.755 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -14.099 14.099 14.099) 24.420 2.064 ( -14.099 14.099 14.099) 24.420 3.729 ( -20.741 20.741 20.741) 35.925 4.801 ( 2.895 -2.895 -2.895) 5.014 4.801 ( 2.895 -2.895 -2.895) 5.014 5.220 ( -1.022 1.022 1.022) 1.770 7.022 ( 1.030 -1.030 -1.030) 1.783 7.022 ( 1.030 -1.030 -1.030) 1.783 8.076 ( 8.480 -8.480 -8.480) 14.688 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -12.305 12.305 12.305) 21.313 2.531 ( -12.305 12.305 12.305) 21.313 4.369 ( -15.482 15.482 15.482) 26.816 4.673 ( 4.299 -4.299 -4.299) 7.446 4.673 ( 4.299 -4.299 -4.299) 7.446 5.255 ( -1.204 1.204 1.204) 2.086 6.983 ( 1.131 -1.131 -1.131) 1.959 6.983 ( 1.131 -1.131 -1.131) 1.959 7.766 ( 8.895 -8.895 -8.895) 15.407 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( -8.134 8.134 8.134) 14.089 2.898 ( -8.134 8.134 8.134) 14.089 4.520 ( 3.984 -3.984 -3.984) 6.901 4.520 ( 3.984 -3.984 -3.984) 6.901 4.777 ( -7.369 7.369 7.369) 12.763 5.321 ( -2.570 2.570 2.570) 4.452 6.949 ( 0.737 -0.737 -0.737) 1.277 6.949 ( 0.737 -0.737 -0.737) 1.277 7.485 ( 6.508 -6.508 -6.508) 11.272 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( -0.000 0.000 0.000) 0.000 3.051 ( -0.000 0.000 0.000) 0.000 4.440 ( -0.000 0.000 0.000) 0.000 4.440 ( -0.000 0.000 0.000) 0.000 4.897 ( -0.000 0.000 0.000) 0.000 5.384 ( -0.000 0.000 0.000) 0.000 6.936 ( -0.000 0.000 0.000) 0.000 6.936 ( -0.000 0.000 0.000) 0.000 7.361 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.000 25.560) 25.560 0.602 ( 0.000 -0.000 25.560) 25.560 1.178 ( 0.000 -0.000 49.811) 49.811 4.945 ( 0.000 -0.000 2.871) 2.871 4.945 ( 0.000 -0.000 2.871) 2.871 4.999 ( -0.000 0.000 -4.267) 4.267 7.039 ( -0.000 0.000 -1.895) 1.895 7.039 ( -0.000 0.000 -1.895) 1.895 8.699 ( -0.000 0.000 -0.594) 0.594 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -7.430 7.430 22.922) 25.216 0.995 ( -7.853 7.853 22.909) 25.459 1.936 ( -14.723 14.723 43.093) 47.859 4.878 ( 1.954 -1.954 -3.109) 4.160 4.972 ( 0.961 -0.961 3.525) 3.777 5.066 ( -3.770 3.770 0.354) 5.343 7.019 ( -0.552 0.552 -2.679) 2.791 7.043 ( -1.950 1.950 -2.459) 3.695 8.625 ( 4.836 -4.836 -1.547) 7.012 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -10.635 10.635 20.385) 25.333 1.468 ( -10.671 10.671 20.312) 25.304 2.785 ( -17.773 17.773 35.667) 43.633 4.798 ( 0.288 -0.288 -6.507) 6.520 4.974 ( 2.353 -2.353 3.080) 4.534 5.152 ( -2.500 2.500 1.624) 3.891 7.000 ( -0.743 0.743 -3.264) 3.429 7.055 ( -1.279 1.279 -2.289) 2.917 8.449 ( 7.511 -7.511 -3.718) 11.254 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -11.832 11.832 18.755) 25.135 1.954 ( -11.542 11.542 18.058) 24.341 3.571 ( -16.993 16.993 28.599) 37.356 4.706 ( -0.062 0.062 -9.003) 9.003 4.926 ( 4.171 -4.171 1.396) 6.061 5.217 ( -1.322 1.322 1.930) 2.687 6.976 ( -0.585 0.585 -3.433) 3.531 7.045 ( -0.052 0.052 -2.101) 2.103 8.194 ( 9.277 -9.277 -6.017) 14.434 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -11.050 11.050 15.467) 21.987 2.432 ( -11.195 11.195 17.259) 23.420 4.220 ( -13.905 13.905 18.501) 26.999 4.597 ( 0.112 -0.112 -7.891) 7.893 4.808 ( 5.960 -5.960 -1.236) 8.519 5.262 ( -0.643 0.643 2.329) 2.501 6.949 ( -0.359 0.359 -2.969) 3.012 7.011 ( 0.811 -0.811 -1.972) 2.281 7.887 ( 9.955 -9.955 -7.341) 15.878 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( -8.642 8.642 11.870) 17.037 2.849 ( -7.965 7.965 14.163) 18.096 4.414 ( -1.813 1.813 -10.955) 11.251 4.629 ( 6.479 -6.479 -3.818) 9.926 4.737 ( -6.437 6.437 13.034) 15.898 5.318 ( -1.355 1.355 3.897) 4.343 6.928 ( -0.352 0.352 -1.870) 1.935 6.968 ( 0.885 -0.885 -1.657) 2.076 7.583 ( 8.529 -8.529 -6.334) 13.624 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( -2.375 2.375 5.957) 6.839 3.083 ( -0.693 0.693 6.430) 6.504 4.357 ( -3.384 3.384 -6.130) 7.777 4.454 ( 3.298 -3.298 -4.287) 6.334 4.923 ( -0.471 0.471 4.982) 5.027 5.398 ( -0.558 0.558 3.240) 3.334 6.925 ( -0.629 0.629 -0.408) 0.979 6.937 ( 0.359 -0.359 -1.216) 1.318 7.388 ( 3.218 -3.218 -1.471) 4.783 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( 7.641 -7.641 -3.150) 11.256 3.023 ( 7.170 -7.170 -2.261) 10.388 4.417 ( -3.217 3.217 -1.837) 4.906 4.444 ( -6.257 6.257 0.081) 8.849 4.894 ( 5.724 -5.724 0.007) 8.095 5.378 ( 3.222 -3.222 -0.079) 4.558 6.923 ( -0.476 0.476 -1.280) 1.446 6.948 ( -1.009 1.009 1.008) 1.747 7.426 ( -4.300 4.300 5.151) 7.969 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 12.524 -12.524 -7.817) 19.359 2.714 ( 13.141 -13.141 -7.845) 20.172 4.519 ( 5.585 -5.585 -7.819) 11.114 4.524 ( -6.246 6.246 -0.678) 8.859 4.707 ( 2.922 -2.922 2.860) 5.025 5.308 ( 2.873 -2.873 1.618) 4.373 6.931 ( -1.500 1.500 -1.457) 2.573 6.993 ( -1.180 1.180 1.988) 2.596 7.664 ( -8.449 8.449 8.104) 14.438 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 15.540 -15.540 -9.839) 24.079 2.277 ( 15.138 -15.138 -8.962) 23.208 4.027 ( 20.744 -20.744 -12.586) 31.923 4.659 ( -5.833 5.833 -1.132) 8.327 4.809 ( -3.632 3.632 3.042) 5.969 5.271 ( 2.751 -2.751 2.333) 4.537 6.954 ( -2.005 2.005 -1.798) 3.358 7.044 ( -0.908 0.908 2.286) 2.622 7.970 ( -9.161 9.161 7.908) 15.178 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 16.605 -16.605 -9.386) 25.289 1.803 ( 16.701 -16.701 -8.117) 24.974 3.321 ( 26.500 -26.500 -13.052) 39.684 4.763 ( -4.338 4.338 -1.518) 6.319 4.906 ( -2.131 2.131 2.052) 3.646 5.221 ( 3.214 -3.214 0.870) 4.628 6.978 ( -2.007 2.007 -2.228) 3.609 7.082 ( -0.238 0.238 1.896) 1.925 8.257 ( -8.011 8.011 6.289) 12.957 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 17.300 -17.300 -6.614) 25.344 1.319 ( 17.735 -17.735 -5.376) 25.650 2.505 ( 31.107 -31.107 -10.404) 45.205 4.829 ( -2.819 2.819 -1.139) 4.147 4.959 ( -0.382 0.382 2.089) 2.158 5.144 ( 3.077 -3.077 -1.207) 4.515 6.996 ( -1.794 1.794 -2.025) 3.247 7.097 ( 0.481 -0.481 1.036) 1.239 8.481 ( -6.018 6.018 3.759) 9.304 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 17.791 -17.791 0.000) 25.160 0.862 ( 18.349 -18.349 0.000) 25.949 1.663 ( 34.461 -34.461 0.000) 48.736 4.873 ( -1.632 1.632 -0.000) 2.307 4.966 ( 1.403 -1.403 0.000) 1.984 5.072 ( 1.522 -1.522 0.000) 2.152 7.021 ( -1.501 1.501 -0.000) 2.122 7.087 ( 0.823 -0.823 0.000) 1.163 8.619 ( -3.832 3.832 -0.000) 5.420 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -0.000 24.534) 24.534 1.188 ( 0.000 -0.000 24.534) 24.534 2.309 ( 0.000 -0.000 46.711) 46.711 4.854 ( -0.000 0.000 -7.888) 7.888 5.028 ( 0.000 -0.000 3.777) 3.777 5.028 ( 0.000 -0.000 3.777) 3.777 6.978 ( -0.000 0.000 -3.143) 3.143 6.978 ( -0.000 0.000 -3.143) 3.143 8.672 ( -0.000 0.000 -1.966) 1.966 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -5.037 5.037 23.155) 24.226 1.535 ( -5.330 5.330 22.935) 24.142 2.939 ( -8.202 8.202 41.632) 43.217 4.735 ( 1.333 -1.333 -8.284) 8.496 5.053 ( 1.315 -1.315 2.881) 3.429 5.107 ( -2.737 2.737 2.255) 4.479 6.946 ( -0.478 0.478 -3.353) 3.420 6.968 ( -2.140 2.140 -3.622) 4.720 8.575 ( 5.513 -5.513 -3.071) 8.380 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -8.121 8.121 20.712) 23.683 1.950 ( -8.275 8.275 21.426) 24.414 3.608 ( -10.858 10.858 32.911) 36.316 4.611 ( 0.862 -0.862 -8.152) 8.243 5.025 ( 3.113 -3.113 0.713) 4.460 5.190 ( -2.560 2.560 1.196) 3.812 6.921 ( -0.678 0.678 -3.218) 3.357 6.977 ( -2.122 2.122 -3.919) 4.936 8.356 ( 9.095 -9.095 -4.600) 13.660 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -8.973 8.973 18.014) 22.034 2.407 ( -9.695 9.695 20.049) 24.289 4.143 ( -8.915 8.915 12.454) 17.722 4.545 ( -0.779 0.779 2.669) 2.888 4.918 ( 5.189 -5.189 -2.473) 7.744 5.255 ( -1.994 1.994 1.237) 3.079 6.902 ( -0.684 0.684 -2.640) 2.812 6.970 ( -1.137 1.137 -3.869) 4.190 8.058 ( 10.805 -10.805 -5.916) 16.385 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -8.071 8.071 15.085) 18.917 2.846 ( -8.345 8.345 17.561) 21.158 4.224 ( -2.796 2.796 -11.441) 12.105 4.727 ( 6.735 -6.735 -5.901) 11.205 4.781 ( -4.359 4.359 16.234) 17.365 5.326 ( -1.996 1.996 3.603) 4.577 6.893 ( -0.731 0.731 -1.670) 1.964 6.942 ( -0.373 0.373 -3.572) 3.611 7.737 ( 10.311 -10.311 -5.651) 15.639 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( -4.213 4.213 11.113) 12.609 3.153 ( -2.323 2.323 10.724) 11.216 4.173 ( -4.490 4.490 -8.423) 10.548 4.490 ( 5.798 -5.798 -8.007) 11.460 4.984 ( -0.901 0.901 7.885) 7.987 5.426 ( -1.195 1.195 5.008) 5.285 6.900 ( -0.986 0.986 -0.526) 1.490 6.910 ( -0.385 0.385 -3.293) 3.338 7.483 ( 6.557 -6.557 -2.195) 9.529 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( 6.328 -6.328 0.300) 8.954 3.176 ( 4.800 -4.800 4.132) 7.947 4.267 ( -7.704 7.704 -1.527) 11.001 4.329 ( -0.298 0.298 -6.011) 6.026 5.030 ( 3.290 -3.290 4.816) 6.696 5.449 ( 2.265 -2.265 0.897) 3.326 6.885 ( -0.749 0.749 -3.251) 3.419 6.928 ( -1.411 1.411 0.516) 2.062 7.417 ( -0.570 0.570 3.491) 3.583 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 11.677 -11.677 -4.554) 17.130 2.958 ( 13.130 -13.130 -2.965) 18.804 4.366 ( -5.885 5.885 -2.173) 8.602 4.430 ( -5.985 5.985 -1.344) 8.570 4.911 ( 10.112 -10.112 1.537) 14.383 5.394 ( 2.283 -2.283 1.411) 3.523 6.875 ( -1.437 1.437 -2.561) 3.270 6.976 ( -1.766 1.766 1.197) 2.769 7.568 ( -6.611 6.611 6.138) 11.185 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 14.743 -14.743 -5.173) 21.481 2.555 ( 16.379 -16.379 -5.232) 23.747 4.345 ( 13.164 -13.164 -5.726) 19.477 4.502 ( -6.608 6.608 -0.940) 9.393 4.761 ( -0.055 0.055 1.355) 1.358 5.373 ( 2.483 -2.483 2.997) 4.616 6.890 ( -1.849 1.849 -1.683) 3.109 7.033 ( -1.742 1.742 1.330) 2.799 7.830 ( -9.343 9.343 5.413) 14.279 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 17.495 -17.495 -3.943) 25.054 2.127 ( 16.582 -16.582 -3.508) 23.712 3.820 ( 24.124 -24.124 -4.678) 34.436 4.636 ( -5.494 5.494 -0.627) 7.794 4.840 ( -3.950 3.950 0.312) 5.596 5.327 ( 3.847 -3.847 1.651) 5.685 6.916 ( -1.698 1.698 -1.034) 2.615 7.082 ( -1.198 1.198 0.880) 1.909 8.106 ( -9.601 9.601 3.186) 13.947 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 17.809 -17.809 0.000) 25.185 1.704 ( 17.585 -17.585 0.000) 24.868 3.162 ( 29.106 -29.106 0.000) 41.162 4.743 ( -4.070 4.070 -0.000) 5.756 4.925 ( -2.942 2.942 -0.000) 4.161 5.236 ( 4.537 -4.537 0.000) 6.416 6.947 ( -1.544 1.544 -0.000) 2.184 7.105 ( -0.315 0.315 -0.000) 0.446 8.336 ( -8.244 8.244 -0.000) 11.659 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 0.000 -0.000 23.082) 23.082 1.745 ( 0.000 -0.000 23.082) 23.082 3.331 ( 0.000 -0.000 39.641) 39.641 4.654 ( -0.000 0.000 -8.120) 8.120 5.097 ( 0.000 -0.000 1.601) 1.601 5.097 ( 0.000 -0.000 1.601) 1.601 6.902 ( -0.000 0.000 -3.083) 3.083 6.902 ( -0.000 0.000 -3.083) 3.083 8.598 ( -0.000 0.000 -4.497) 4.497 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -3.972 3.972 21.678) 22.394 2.059 ( -4.217 4.217 22.022) 22.815 3.797 ( -4.471 4.471 27.453) 28.172 4.573 ( 1.142 -1.142 -1.152) 1.984 5.083 ( 1.770 -1.770 -0.816) 2.632 5.134 ( -2.371 2.371 -0.409) 3.378 6.874 ( -0.393 0.393 -2.537) 2.597 6.888 ( -1.523 1.523 -2.921) 3.629 8.472 ( 5.418 -5.418 -5.949) 9.700 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -6.215 6.215 19.547) 21.432 2.446 ( -7.297 7.297 20.706) 23.135 4.063 ( -3.736 3.736 -1.235) 5.426 4.657 ( -0.355 0.355 18.557) 18.564 4.988 ( 3.975 -3.975 -4.094) 6.955 5.197 ( -3.474 3.474 -0.031) 4.913 6.861 ( -0.599 0.599 -1.810) 1.999 6.892 ( -1.549 1.549 -3.046) 3.752 8.222 ( 9.051 -9.051 -7.034) 14.605 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -6.788 6.788 17.148) 19.652 2.864 ( -8.189 8.189 18.586) 21.899 4.029 ( -2.183 2.183 -11.587) 11.991 4.800 ( 6.175 -6.175 -7.620) 11.589 4.901 ( -1.502 1.502 14.123) 14.282 5.316 ( -3.410 3.410 7.233) 8.694 6.859 ( -0.731 0.731 -1.024) 1.455 6.883 ( -0.838 0.838 -3.320) 3.525 7.909 ( 10.169 -10.169 -6.907) 15.954 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -5.255 5.255 14.608) 16.389 3.212 ( -4.391 4.391 12.689) 14.127 3.968 ( -4.219 4.219 -8.922) 10.733 4.533 ( 7.136 -7.136 -10.502) 14.565 5.039 ( -1.779 1.779 4.787) 5.408 5.484 ( -0.540 0.540 10.364) 10.392 6.854 ( -0.397 0.397 -3.929) 3.969 6.871 ( -0.971 0.971 -0.299) 1.406 7.622 ( 8.034 -8.034 -4.107) 12.081 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( 3.950 -3.950 1.577) 5.804 3.334 ( 1.091 -1.091 10.608) 10.720 4.064 ( -8.275 8.275 -0.901) 11.737 4.267 ( 3.471 -3.471 -10.612) 11.692 5.128 ( -1.083 1.083 5.117) 5.341 5.531 ( 3.796 -3.796 3.596) 6.462 6.818 ( -0.820 0.820 -4.374) 4.526 6.899 ( -1.398 1.398 0.272) 1.996 7.473 ( 2.740 -2.740 0.944) 3.988 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.125 ( 9.339 -9.339 -2.631) 13.467 3.252 ( 12.143 -12.143 2.339) 17.332 4.198 ( -5.101 5.101 -4.589) 8.549 4.260 ( -7.706 7.706 0.262) 10.901 5.165 ( 6.342 -6.342 6.574) 11.120 5.436 ( 2.371 -2.371 -2.026) 3.918 6.801 ( -1.765 1.765 -3.283) 4.124 6.943 ( -1.887 1.887 0.582) 2.732 7.510 ( -3.140 3.140 3.597) 5.715 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( 12.989 -12.989 -2.259) 18.508 2.903 ( 16.573 -16.573 -1.373) 23.478 4.328 ( -7.398 7.398 -0.927) 10.504 4.398 ( -3.438 3.438 -0.915) 4.948 4.949 ( 12.979 -12.979 1.140) 18.391 5.428 ( -0.189 0.189 1.018) 1.052 6.823 ( -2.315 2.315 -1.410) 3.564 6.997 ( -2.153 2.153 0.513) 3.088 7.676 ( -7.434 7.434 2.592) 10.828 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 15.376 -15.376 0.000) 21.745 2.490 ( 17.570 -17.570 0.000) 24.848 4.276 ( 14.995 -14.995 0.000) 21.206 4.490 ( -6.693 6.693 -0.000) 9.466 4.776 ( 0.196 -0.196 0.000) 0.277 5.413 ( 2.271 -2.271 0.000) 3.211 6.868 ( -2.043 2.043 -0.000) 2.889 7.049 ( -1.932 1.932 -0.000) 2.732 7.896 ( -9.620 9.620 -0.000) 13.605 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 0.000 -0.000 21.303) 21.303 2.264 ( 0.000 -0.000 21.303) 21.303 3.958 ( 0.000 -0.000 6.284) 6.284 4.682 ( 0.000 -0.000 18.487) 18.487 5.082 ( -0.000 0.000 -3.132) 3.132 5.082 ( -0.000 0.000 -3.132) 3.132 6.845 ( -0.000 0.000 -1.648) 1.648 6.845 ( -0.000 0.000 -1.648) 1.648 8.455 ( -0.000 0.000 -7.905) 7.905 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( -3.060 3.060 19.797) 20.265 2.552 ( -3.922 3.922 20.067) 20.820 3.948 ( -1.109 1.109 -8.234) 8.382 4.919 ( 2.435 -2.435 17.441) 17.778 5.004 ( 2.272 -2.272 -5.930) 6.745 5.115 ( -4.719 4.719 6.139) 9.068 6.835 ( -0.296 0.296 -0.830) 0.930 6.840 ( -0.715 0.715 -1.207) 1.575 8.293 ( 4.929 -4.929 -9.280) 11.607 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -4.902 4.902 17.671) 18.982 2.903 ( -6.615 6.615 18.073) 20.351 3.856 ( -1.251 1.251 -11.161) 11.301 4.835 ( 4.880 -4.880 -8.726) 11.126 4.960 ( -0.912 0.912 -1.195) 1.759 5.407 ( -2.480 2.480 21.744) 22.025 6.838 ( -0.481 0.481 -0.256) 0.727 6.839 ( -0.385 0.385 -1.635) 1.723 8.028 ( 7.862 -7.862 -9.334) 14.518 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( -5.404 5.404 15.458) 17.244 3.246 ( -5.614 5.614 13.274) 15.467 3.778 ( -3.069 3.069 -8.680) 9.704 4.576 ( 7.233 -7.233 -11.028) 15.042 4.984 ( -3.545 3.545 -2.860) 5.772 5.663 ( 1.211 -1.211 17.855) 17.937 6.812 ( 0.386 -0.386 -2.972) 3.022 6.850 ( -0.695 0.695 0.068) 0.985 7.743 ( 7.590 -7.590 -6.849) 12.733 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 1.713 -1.713 1.941) 3.104 3.454 ( -3.462 3.462 13.584) 14.439 3.864 ( -8.393 8.393 0.037) 11.870 4.257 ( 7.558 -7.558 -12.442) 16.403 5.071 ( -5.595 5.595 -0.350) 7.920 5.736 ( 6.537 -6.537 9.389) 13.176 6.760 ( 0.233 -0.233 -3.924) 3.938 6.872 ( -1.068 1.068 0.215) 1.526 7.550 ( 4.143 -4.143 -2.002) 6.192 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 6.162 -6.162 -1.195) 8.796 3.561 ( 8.383 -8.383 7.575) 14.069 4.031 ( -2.141 2.141 -7.981) 8.536 4.079 ( -8.403 8.403 0.932) 11.920 5.226 ( -5.913 5.913 2.672) 8.778 5.584 ( 10.950 -10.950 0.997) 15.517 6.731 ( -1.139 1.139 -2.328) 2.831 6.906 ( -1.585 1.585 0.213) 2.252 7.500 ( -0.080 0.080 0.871) 0.878 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( 9.896 -9.896 0.000) 13.996 3.280 ( 15.773 -15.773 0.000) 22.307 4.141 ( -7.798 7.798 -0.000) 11.028 4.263 ( -6.948 6.948 -0.000) 9.826 5.283 ( 13.708 -13.708 0.000) 19.386 5.378 ( -4.174 4.174 -0.000) 5.903 6.758 ( -2.223 2.223 -0.000) 3.144 6.950 ( -2.042 2.042 -0.000) 2.888 7.556 ( -3.966 3.966 -0.000) 5.609 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( 0.000 -0.000 18.638) 18.638 2.733 ( 0.000 -0.000 18.638) 18.638 3.826 ( -0.000 0.000 -10.275) 10.275 4.952 ( -0.000 0.000 -7.668) 7.668 4.952 ( -0.000 0.000 -7.668) 7.668 5.326 ( 0.000 -0.000 29.566) 29.566 6.826 ( -0.000 0.000 -0.076) 0.076 6.826 ( -0.000 0.000 -0.076) 0.076 8.232 ( -0.000 0.000 -10.980) 10.980 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( -2.574 2.574 16.257) 16.660 2.982 ( -3.695 3.695 16.265) 17.084 3.713 ( -0.457 0.457 -9.738) 9.759 4.822 ( 2.828 -2.828 -8.910) 9.767 4.869 ( -1.192 1.192 -7.852) 8.031 5.662 ( -0.549 0.549 25.278) 25.290 6.827 ( 0.130 -0.130 -0.139) 0.230 6.830 ( -0.195 0.195 0.277) 0.391 8.050 ( 4.117 -4.117 -11.048) 12.488 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( -4.530 4.530 12.955) 14.453 3.264 ( -5.444 5.444 12.023) 14.277 3.630 ( -1.423 1.423 -7.292) 7.564 4.613 ( 5.993 -5.993 -9.131) 12.459 4.840 ( -3.578 3.578 -6.066) 7.900 5.914 ( 1.300 -1.300 18.323) 18.415 6.805 ( 1.137 -1.137 -1.505) 2.203 6.840 ( -0.364 0.364 0.299) 0.596 7.811 ( 5.825 -5.825 -8.329) 11.715 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.428 ( 0.063 -0.063 2.132) 2.134 3.474 ( -5.871 5.871 8.612) 11.962 3.677 ( -7.428 7.428 -0.040) 10.505 4.337 ( 9.050 -9.050 -7.416) 14.792 4.905 ( -6.289 6.289 -2.490) 9.236 5.999 ( 5.597 -5.597 8.909) 11.917 6.743 ( 1.619 -1.619 -2.421) 3.333 6.855 ( -0.645 0.645 0.166) 0.928 7.619 ( 4.480 -4.480 -3.132) 7.067 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( 3.339 -3.339 0.000) 4.722 3.672 ( -4.950 4.950 -0.000) 7.001 3.884 ( -8.905 8.905 -0.000) 12.593 4.051 ( 9.845 -9.845 0.000) 13.923 5.063 ( -7.878 7.878 -0.000) 11.141 5.857 ( 10.245 -10.245 0.000) 14.489 6.704 ( 0.188 -0.188 0.000) 0.266 6.876 ( -1.090 1.090 -0.000) 1.541 7.527 ( 2.161 -2.161 0.000) 3.056 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 0.000 -0.000 12.793) 12.793 3.110 ( 0.000 -0.000 12.793) 12.793 3.609 ( -0.000 0.000 -7.243) 7.243 4.757 ( -0.000 0.000 -7.866) 7.866 4.757 ( -0.000 0.000 -7.866) 7.866 5.929 ( 0.000 -0.000 20.480) 20.480 6.833 ( 0.000 -0.000 0.417) 0.417 6.833 ( 0.000 -0.000 0.417) 0.417 7.969 ( -0.000 0.000 -10.410) 10.410 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( -2.610 2.610 7.367) 8.240 3.272 ( -3.530 3.530 7.316) 8.857 3.545 ( -0.230 0.230 -4.041) 4.054 4.640 ( 3.429 -3.429 -5.131) 7.060 4.705 ( -2.110 2.110 -4.654) 5.528 6.116 ( 0.503 -0.503 11.518) 11.539 6.824 ( 1.111 -1.111 -0.179) 1.581 6.838 ( -0.130 0.130 0.253) 0.313 7.828 ( 3.164 -3.164 -6.222) 7.664 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.394 ( -4.918 4.918 -0.000) 6.955 3.415 ( -3.611 3.611 -0.000) 5.106 3.542 ( -2.727 2.727 -0.000) 3.856 4.486 ( 6.909 -6.909 0.000) 9.770 4.756 ( -4.590 4.590 -0.000) 6.491 6.153 ( 2.473 -2.473 0.000) 3.498 6.778 ( 2.286 -2.286 0.000) 3.233 6.845 ( -0.316 0.316 -0.000) 0.448 7.700 ( 4.407 -4.407 0.000) 6.233 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( -0.000 0.000 0.000) 0.000 3.273 ( 0.000 -0.000 0.000) 0.000 3.520 ( 0.000 -0.000 0.000) 0.000 4.651 ( 0.000 -0.000 0.000) 0.000 4.651 ( 0.000 -0.000 0.000) 0.000 6.190 ( -0.000 0.000 -0.000) 0.000 6.839 ( 0.000 -0.000 0.000) 0.000 6.839 ( 0.000 -0.000 0.000) 0.000 7.827 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.000 10.813 22.419) 24.891 1.344 ( 0.000 12.282 21.850) 25.065 2.564 ( 0.000 20.261 40.411) 45.206 4.802 ( -0.000 -2.414 -5.773) 6.257 5.001 ( -0.000 -2.448 1.990) 3.155 5.117 ( 0.000 5.330 2.713) 5.981 6.971 ( -0.000 -0.613 -2.664) 2.733 7.048 ( 0.000 4.389 -3.440) 5.576 8.549 ( -0.000 -8.917 -2.747) 9.331 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -4.957 12.750 20.826) 24.917 1.768 ( -4.237 13.534 20.064) 24.570 3.286 ( -6.604 20.232 34.087) 40.185 4.700 ( -0.193 -1.458 -8.054) 8.187 4.971 ( 0.324 -5.457 1.119) 5.580 5.213 ( 0.409 5.386 2.511) 5.956 6.942 ( -1.321 -0.591 -2.763) 3.120 7.052 ( 0.293 3.467 -3.717) 5.091 8.361 ( 4.104 -11.373 -4.633) 12.948 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -7.159 13.275 18.565) 23.919 2.216 ( -6.698 13.456 18.764) 24.042 3.949 ( -8.526 17.285 25.034) 31.594 4.589 ( -0.499 -1.315 -8.249) 8.368 4.890 ( 1.291 -7.591 -0.310) 7.706 5.283 ( 1.822 4.607 1.631) 5.216 6.919 ( -1.612 -0.692 -2.863) 3.358 7.034 ( 0.865 1.768 -3.436) 3.960 8.092 ( 6.748 -12.373 -6.302) 15.438 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( -6.879 12.145 15.004) 20.492 2.667 ( -7.082 12.012 17.774) 22.591 4.335 ( -4.470 5.561 -5.820) 9.207 4.587 ( -3.827 0.740 10.335) 11.046 4.771 ( 3.537 -3.742 0.444) 5.168 5.325 ( 1.667 3.439 1.707) 4.186 6.899 ( -1.872 -0.688 -2.525) 3.218 6.996 ( 1.317 0.398 -2.781) 3.103 7.785 ( 7.944 -11.460 -6.656) 15.451 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -4.377 8.852 11.029) 14.804 3.035 ( -3.141 7.384 13.335) 15.563 4.272 ( -3.560 1.445 -11.215) 11.855 4.526 ( 2.279 -9.804 -3.509) 10.659 4.917 ( 0.463 6.073 9.390) 11.192 5.384 ( -0.346 2.878 3.641) 4.654 6.893 ( -2.303 -0.194 -1.725) 2.884 6.953 ( 1.176 -0.249 -1.888) 2.238 7.514 ( 6.754 -7.621 -4.235) 11.029 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 3.466 -0.000 3.466) 4.901 3.174 ( 4.676 -0.000 4.676) 6.612 4.245 ( -7.040 -0.000 -7.040) 9.956 4.403 ( -0.901 0.000 -0.901) 1.275 4.998 ( 3.604 0.000 3.604) 5.097 5.439 ( 1.611 0.000 1.611) 2.278 6.902 ( -2.051 0.000 -2.051) 2.901 6.928 ( -0.094 0.000 -0.094) 0.133 7.397 ( 1.664 0.000 1.664) 2.354 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 0.000 8.238 22.248) 23.724 1.856 ( 0.000 9.077 21.811) 23.625 3.477 ( 0.000 11.918 36.058) 37.977 4.624 ( -0.000 -1.921 -7.945) 8.174 5.046 ( -0.000 -4.359 1.192) 4.519 5.170 ( 0.000 5.450 1.138) 5.567 6.903 ( -0.000 -0.017 -3.041) 3.041 6.956 ( 0.000 4.002 -3.871) 5.568 8.469 ( -0.000 -10.305 -4.406) 11.208 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -3.716 10.116 19.877) 22.611 2.245 ( -3.648 11.012 20.959) 23.956 3.988 ( -3.634 11.073 20.087) 23.222 4.540 ( 0.044 -1.088 0.106) 1.094 4.982 ( 0.821 -6.480 -0.628) 6.562 5.239 ( 0.130 5.710 -0.613) 5.744 6.873 ( -1.116 -0.302 -3.036) 3.249 6.960 ( -0.006 3.628 -3.487) 5.032 8.244 ( 4.388 -13.065 -5.739) 14.929 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( -5.370 10.074 16.982) 20.462 2.675 ( -5.610 11.576 19.825) 23.632 4.155 ( -2.597 3.311 -9.060) 9.989 4.695 ( -2.033 1.658 16.827) 17.031 4.865 ( 3.875 -4.723 -0.998) 6.190 5.294 ( -0.729 4.444 0.228) 4.509 6.850 ( -2.160 -0.797 -2.989) 3.773 6.955 ( 0.933 2.660 -2.638) 3.861 7.948 ( 6.921 -13.341 -6.328) 16.307 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -5.187 8.126 13.801) 16.835 3.075 ( -3.718 9.070 16.499) 19.191 4.074 ( -3.591 1.500 -11.883) 12.504 4.627 ( 5.102 -8.633 -5.484) 11.430 4.977 ( 0.775 4.761 9.463) 10.621 5.386 ( -2.060 2.561 5.573) 6.470 6.837 ( -3.237 -0.815 -2.923) 4.437 6.940 ( 1.873 1.835 -1.587) 3.065 7.653 ( 7.015 -10.563 -4.830) 13.569 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( -1.150 2.114 8.216) 8.561 3.292 ( 3.838 1.892 8.357) 9.389 4.055 ( -8.164 2.420 -6.621) 10.786 4.409 ( 5.183 -2.931 -6.031) 8.475 5.073 ( 0.705 0.935 4.320) 4.476 5.481 ( 0.621 -0.457 4.462) 4.529 6.836 ( -3.492 -0.169 -3.486) 4.937 6.925 ( 1.423 1.404 -0.216) 2.011 7.464 ( 3.758 -4.266 -0.287) 5.692 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( 8.393 -7.546 -2.006) 11.464 3.257 ( 11.466 -5.960 2.820) 13.227 4.106 ( -11.250 -1.446 -4.977) 12.386 4.399 ( -0.374 10.444 0.386) 10.458 5.092 ( 3.713 -4.038 4.997) 7.420 5.447 ( 3.347 -3.052 -0.952) 4.628 6.827 ( -2.753 0.272 -3.776) 4.681 6.944 ( -0.465 1.462 1.073) 1.872 7.475 ( -1.738 3.759 4.171) 5.878 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 13.056 -11.612 -3.922) 17.908 2.960 ( 17.738 -12.533 -2.724) 21.889 4.202 ( -13.369 -0.924 -2.268) 13.592 4.549 ( 1.308 11.810 -0.041) 11.882 4.954 ( 12.884 -9.398 2.266) 16.108 5.385 ( -0.760 -3.026 0.312) 3.136 6.831 ( -3.127 0.883 -2.474) 4.084 6.983 ( -1.712 0.628 1.128) 2.144 7.660 ( -5.540 9.998 4.961) 12.460 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 16.417 -13.763 -2.864) 21.613 2.545 ( 19.504 -14.181 -2.897) 24.288 4.248 ( 1.384 -9.078 -2.211) 9.445 4.534 ( 7.319 0.596 -1.002) 7.411 4.820 ( 2.216 4.607 0.883) 5.188 5.368 ( -0.767 -4.719 1.338) 4.965 6.859 ( -3.185 0.926 -1.096) 3.493 7.020 ( -3.028 -0.906 0.600) 3.217 7.921 ( -6.621 13.226 3.174) 15.127 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 19.845 -14.253 0.000) 24.433 2.135 ( 19.156 -14.084 0.000) 23.776 3.846 ( 27.377 -18.640 0.000) 33.120 4.582 ( -7.980 1.842 -0.000) 8.190 4.900 ( 0.162 7.595 -0.000) 7.597 5.310 ( 1.344 -5.836 0.000) 5.989 6.897 ( -2.755 0.608 -0.000) 2.822 7.044 ( -3.928 -2.555 -0.000) 4.686 8.174 ( -6.000 13.538 -0.000) 14.808 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 0.000 6.391 20.232) 21.217 2.361 ( 0.000 7.930 21.199) 22.634 4.015 ( 0.000 4.373 2.242) 4.914 4.659 ( 0.000 -0.971 18.181) 18.207 5.035 ( -0.000 -4.032 -2.426) 4.706 5.152 ( 0.000 5.225 -2.280) 5.700 6.838 ( -0.000 -0.575 -2.320) 2.390 6.887 ( 0.000 3.219 -1.895) 3.736 8.333 ( -0.000 -9.958 -7.417) 12.417 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -3.237 7.282 17.754) 19.461 2.730 ( -2.898 10.462 20.220) 22.950 3.988 ( -1.052 1.834 -10.667) 10.875 4.863 ( 0.002 -3.000 8.943) 9.433 4.941 ( 3.240 -1.610 0.445) 3.645 5.239 ( -2.521 5.196 6.679) 8.830 6.807 ( -1.586 -1.551 -2.504) 3.345 6.907 ( 0.854 3.617 -0.988) 3.846 8.083 ( 4.070 -12.280 -8.102) 15.265 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( -5.290 6.335 14.722) 16.877 3.121 ( -2.960 10.755 17.984) 21.163 3.887 ( -2.427 1.124 -11.360) 11.670 4.707 ( 6.918 -6.075 -7.787) 12.058 4.993 ( -2.142 2.387 -0.040) 3.207 5.460 ( -1.189 1.667 16.271) 16.399 6.779 ( -3.145 -2.280 -3.162) 5.009 6.922 ( 2.391 3.460 -0.316) 4.217 7.791 ( 5.638 -11.452 -6.970) 14.544 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.254 ( -4.914 2.259 9.855) 11.242 3.403 ( 3.011 5.762 10.997) 12.775 3.862 ( -7.289 3.438 -4.650) 9.305 4.439 ( 9.219 -3.780 -10.182) 14.246 5.052 ( -5.108 2.187 -0.816) 5.617 5.615 ( 3.338 -2.750 11.708) 12.481 6.755 ( -4.100 -1.746 -4.116) 6.066 6.925 ( 3.041 2.968 0.093) 4.250 7.560 ( 3.920 -7.072 -3.022) 8.632 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( 4.230 -5.425 -0.681) 6.913 3.491 ( 7.267 -1.867 9.030) 11.740 3.947 ( -8.924 -2.261 -4.209) 10.123 4.278 ( 3.765 9.966 -4.178) 11.443 5.150 ( -6.744 0.458 2.615) 7.247 5.574 ( 8.800 -6.296 3.137) 11.266 6.741 ( -3.810 -0.224 -3.924) 5.473 6.934 ( 1.595 2.833 0.611) 3.308 7.481 ( 0.004 -0.805 1.198) 1.443 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( 9.563 -9.443 -1.800) 13.560 3.304 ( 17.326 -12.356 1.122) 21.310 4.019 ( -14.032 -0.136 -2.095) 14.188 4.406 ( 0.760 14.428 0.129) 14.448 5.226 ( 2.233 -7.630 5.442) 9.634 5.395 ( 4.801 -2.977 -3.142) 6.464 6.753 ( -3.621 0.885 -1.967) 4.215 6.965 ( -0.023 2.449 0.562) 2.512 7.554 ( -3.725 5.454 1.979) 6.895 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 13.452 -12.267 0.000) 18.206 2.926 ( 19.339 -14.495 0.000) 24.168 4.174 ( -13.794 -0.873 -0.000) 13.821 4.545 ( 3.395 11.791 -0.000) 12.270 4.987 ( 15.355 -10.557 0.000) 18.634 5.391 ( -3.988 -2.598 0.000) 4.760 6.799 ( -3.706 1.215 -0.000) 3.900 6.997 ( -1.511 0.875 -0.000) 1.746 7.721 ( -5.935 10.719 -0.000) 12.252 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 0.000 4.213 17.455) 17.957 2.834 ( 0.000 8.253 19.123) 20.828 3.840 ( -0.000 0.982 -10.844) 10.889 4.913 ( -0.000 -2.902 -5.527) 6.243 4.936 ( -0.000 -0.908 -6.683) 6.744 5.371 ( 0.000 3.199 25.290) 25.492 6.798 ( -0.000 -2.236 -1.197) 2.536 6.868 ( 0.000 3.230 0.094) 3.231 8.125 ( -0.000 -8.753 -10.191) 13.434 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( -3.796 4.023 13.930) 14.988 3.175 ( -1.291 11.252 17.481) 20.830 3.731 ( -0.969 0.852 -9.893) 9.977 4.744 ( 6.592 -3.571 -9.241) 11.900 4.886 ( -4.799 0.472 -6.462) 8.063 5.678 ( 0.281 0.567 22.182) 22.191 6.753 ( -1.983 -4.054 -2.367) 5.096 6.906 ( 1.860 4.085 0.601) 4.529 7.875 ( 3.125 -10.065 -9.173) 13.972 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( -6.421 1.642 9.079) 11.241 3.475 ( 2.319 8.216 9.680) 12.906 3.703 ( -4.851 5.574 -1.434) 7.528 4.476 ( 9.872 -4.924 -11.045) 15.611 4.911 ( -7.719 2.267 -4.185) 9.068 5.864 ( 4.300 -3.135 15.331) 16.228 6.696 ( -4.019 -4.809 -3.946) 7.407 6.927 ( 3.727 4.120 0.426) 5.572 7.640 ( 3.085 -7.925 -5.300) 10.020 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( 0.114 -3.617 0.564) 3.662 3.596 ( -4.165 3.397 5.227) 7.497 3.902 ( -0.679 5.121 6.752) 8.501 4.179 ( 8.856 0.648 -10.989) 14.128 5.023 ( -10.685 3.042 -0.897) 11.146 5.837 ( 10.448 -7.783 5.873) 14.290 6.663 ( -5.187 -2.583 -2.892) 6.476 6.931 ( 3.594 3.706 0.224) 5.168 7.514 ( 0.785 -3.736 -0.922) 3.927 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( 5.384 -6.549 0.000) 8.478 3.641 ( 12.624 -7.826 0.000) 14.853 3.856 ( -9.471 -2.786 -0.000) 9.872 4.233 ( 0.424 16.110 -0.000) 16.116 5.185 ( -11.708 1.351 -0.000) 11.785 5.613 ( 14.233 -9.264 0.000) 16.983 6.689 ( -4.366 -0.088 -0.000) 4.367 6.943 ( 1.790 3.438 -0.000) 3.876 7.498 ( -1.569 0.499 -0.000) 1.646 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 0.000 1.856 11.630) 11.778 3.230 ( 0.000 9.742 13.906) 16.979 3.615 ( -0.000 0.569 -7.434) 7.455 4.719 ( -0.000 -2.805 -9.002) 9.429 4.764 ( -0.000 0.340 -6.603) 6.612 5.929 ( 0.000 -0.074 19.672) 19.672 6.773 ( -0.000 -4.779 -1.092) 4.902 6.880 ( 0.000 3.681 0.724) 3.751 7.883 ( -0.000 -6.968 -9.459) 11.748 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( -4.790 0.914 5.791) 7.570 3.491 ( 1.525 8.787 6.252) 10.891 3.579 ( -2.137 6.377 -1.019) 6.802 4.530 ( 6.683 -5.574 -6.820) 11.056 4.756 ( -5.708 1.938 -3.490) 6.965 6.096 ( 2.432 -1.237 11.300) 11.624 6.691 ( -2.605 -7.740 -2.487) 8.537 6.921 ( 2.724 4.541 0.465) 5.316 7.697 ( 1.879 -7.368 -4.801) 8.993 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( -5.075 -1.596 -0.000) 5.320 3.531 ( -2.109 2.215 -0.000) 3.059 3.796 ( -0.951 17.263 -0.000) 17.289 4.298 ( 10.215 -8.774 0.000) 13.466 4.856 ( -9.182 3.241 -0.000) 9.737 6.070 ( 7.880 -4.869 0.000) 9.263 6.631 ( -5.473 -6.598 0.000) 8.573 6.933 ( 4.297 4.372 -0.000) 6.130 7.573 ( 1.474 -5.759 0.000) 5.945 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 0.000 0.487 0.000) 0.487 3.416 ( 0.000 11.796 0.000) 11.796 3.520 ( 0.000 0.049 0.000) 0.049 4.593 ( -0.000 -4.595 0.000) 4.595 4.676 ( 0.000 1.809 0.000) 1.809 6.185 ( -0.000 -0.282 -0.000) 0.282 6.754 ( -0.000 -7.022 0.000) 7.022 6.890 ( 0.000 3.968 0.000) 3.968 7.755 ( -0.000 -5.743 0.000) 5.743 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 0.000 10.779 17.370) 20.443 2.607 ( 0.000 12.584 20.738) 24.257 4.122 ( -0.000 3.823 -7.567) 8.478 4.673 ( 0.000 1.341 17.492) 17.543 4.910 ( -0.000 -4.948 1.554) 5.186 5.287 ( 0.000 5.673 -2.591) 6.237 6.821 ( -0.000 -0.820 -3.526) 3.620 6.968 ( 0.000 3.038 -2.032) 3.655 8.032 ( -0.000 -14.544 -6.586) 15.965 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( -2.570 9.700 14.022) 17.242 3.008 ( -1.632 12.734 19.858) 23.647 4.016 ( -1.287 0.483 -13.088) 13.160 4.701 ( 1.295 -10.296 0.502) 10.389 5.019 ( 1.948 7.446 7.900) 11.029 5.340 ( -1.443 3.208 3.937) 5.279 6.775 ( -1.634 -1.105 -3.947) 4.412 6.977 ( 0.965 1.685 -0.478) 2.000 7.774 ( 2.867 -12.719 -6.258) 14.462 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( -3.465 6.742 9.762) 12.360 3.359 ( 1.999 8.796 15.691) 18.099 3.905 ( -4.519 0.813 -10.657) 11.604 4.530 ( 4.182 -9.589 -2.565) 10.771 5.084 ( 0.578 4.865 -4.087) 6.380 5.488 ( 0.133 1.428 11.586) 11.675 6.746 ( -3.558 -0.606 -4.344) 5.648 6.971 ( 1.949 0.239 0.659) 2.071 7.554 ( 3.283 -7.402 -3.670) 8.891 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 1.807 0.000 1.807) 2.556 3.473 ( 7.607 0.000 7.607) 10.758 3.904 ( -5.797 0.000 -5.797) 8.198 4.402 ( 0.712 0.000 0.712) 1.007 5.079 ( -3.193 0.000 -3.193) 4.516 5.571 ( 6.386 0.000 6.386) 9.031 6.739 ( -4.661 0.000 -4.661) 6.592 6.962 ( 1.725 0.000 1.725) 2.440 7.467 ( 0.606 -0.000 0.606) 0.856 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 0.000 7.008 14.230) 15.862 3.085 ( 0.000 12.441 19.974) 23.531 3.858 ( -0.000 0.322 -11.860) 11.864 4.806 ( -0.000 -6.809 -2.422) 7.227 4.955 ( -0.000 3.420 -7.267) 8.031 5.443 ( 0.000 2.537 19.608) 19.771 6.739 ( -0.000 -2.405 -3.631) 4.355 6.953 ( 0.000 3.466 0.543) 3.508 7.860 ( -0.000 -12.761 -8.028) 15.076 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -2.903 5.078 9.740) 11.361 3.456 ( 1.369 11.707 17.515) 21.112 3.743 ( -2.757 0.161 -8.601) 9.034 4.645 ( 7.189 -6.030 -5.360) 10.806 4.915 ( -5.616 2.849 -9.639) 11.514 5.679 ( 1.732 -0.380 18.240) 18.326 6.669 ( -2.381 -2.537 -5.350) 6.382 6.990 ( 1.776 2.512 1.263) 3.326 7.630 ( 1.674 -9.662 -5.820) 11.403 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.304 ( -2.223 0.715 3.521) 4.225 3.582 ( 1.855 1.809 0.776) 2.705 3.848 ( -0.802 4.181 8.988) 9.945 4.418 ( 7.911 -0.123 -7.349) 10.799 4.935 ( -10.344 -0.037 -5.818) 11.868 5.784 ( 8.135 -2.663 11.579) 14.399 6.624 ( -5.534 -1.309 -5.761) 8.095 6.999 ( 3.084 1.727 1.308) 3.769 7.489 ( 0.412 -3.945 -1.847) 4.375 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 4.714 -4.768 -1.393) 6.848 3.638 ( 2.486 -1.278 6.225) 6.824 3.796 ( 4.304 -6.792 -4.381) 9.157 4.421 ( 0.558 12.761 0.599) 12.787 5.013 ( -13.643 -3.815 -1.705) 14.269 5.697 ( 14.762 -3.102 3.393) 15.462 6.640 ( -6.469 0.212 -2.895) 7.090 7.000 ( 2.602 1.736 1.042) 3.297 7.484 ( -2.339 2.095 0.557) 3.189 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 9.727 -7.841 0.000) 12.493 3.384 ( 19.702 -12.600 0.000) 23.386 3.851 ( -12.937 0.733 -0.000) 12.958 4.579 ( 0.407 12.650 -0.000) 12.656 5.095 ( -10.925 -7.315 0.000) 13.148 5.490 ( 16.480 -2.100 0.000) 16.614 6.699 ( -5.078 0.950 -0.000) 5.166 6.997 ( 1.323 0.337 0.000) 1.365 7.596 ( -4.991 8.399 -0.000) 9.770 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( -0.000 2.973 8.564) 9.065 3.510 ( -0.000 11.828 13.169) 17.701 3.641 ( -0.000 2.544 -3.559) 4.375 4.662 ( 0.000 -1.311 -12.044) 12.116 4.752 ( -0.000 -1.933 -4.353) 4.763 5.920 ( -0.000 -0.917 18.338) 18.361 6.639 ( 0.000 -5.763 -5.112) 7.703 6.978 ( 0.000 4.039 1.169) 4.205 7.678 ( 0.000 -9.532 -6.738) 11.674 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( -2.987 0.794 3.113) 4.387 3.546 ( -0.263 0.654 -2.779) 2.867 3.907 ( 0.206 14.714 14.585) 20.719 4.420 ( 10.194 -2.607 -12.078) 16.019 4.763 ( -10.446 -2.143 -2.750) 11.012 6.050 ( 6.558 -2.630 11.588) 13.572 6.523 ( -5.161 -5.399 -6.255) 9.742 7.017 ( 2.528 3.217 0.723) 4.154 7.526 ( 0.184 -6.317 -2.536) 6.809 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( -0.197 -2.483 0.000) 2.490 3.578 ( -5.385 1.829 -0.000) 5.687 4.064 ( 15.326 -7.350 0.000) 16.998 4.246 ( 0.608 15.947 -0.000) 15.958 4.866 ( -14.758 -3.002 -0.000) 15.060 5.943 ( 13.729 -4.737 0.000) 14.523 6.535 ( -8.726 -1.573 -0.000) 8.866 7.017 ( 3.607 2.599 -0.000) 4.446 7.468 ( -1.093 -2.431 0.000) 2.666 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( 0.000 0.725 0.000) 0.725 3.523 ( 0.000 0.195 0.000) 0.195 3.787 ( 0.000 18.989 0.000) 18.989 4.462 ( -0.000 -5.904 0.000) 5.904 4.703 ( -0.000 -0.554 0.000) 0.554 6.184 ( 0.000 0.226 -0.000) 0.226 6.540 ( -0.000 -10.202 0.000) 10.202 6.993 ( 0.000 4.238 0.000) 4.238 7.591 ( -0.000 -7.435 0.000) 7.435 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( -0.000 3.106 4.425) 5.406 3.606 ( 0.000 -0.296 -7.076) 7.082 3.844 ( -0.000 10.747 19.406) 22.183 4.576 ( -0.000 -9.792 -1.024) 9.846 4.750 ( 0.000 4.624 -16.403) 17.043 5.895 ( -0.000 -0.418 16.736) 16.741 6.543 ( 0.000 -2.195 -8.612) 8.887 7.041 ( 0.000 0.899 1.936) 2.134 7.495 ( -0.000 -5.036 -3.356) 6.051 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.312 ( -0.102 0.000 -0.102) 0.144 3.554 ( -2.018 0.000 -2.018) 2.854 4.093 ( 11.738 0.000 11.738) 16.601 4.432 ( 0.310 0.000 0.310) 0.438 4.693 ( -11.513 0.000 -11.513) 16.282 6.008 ( 10.279 0.000 10.279) 14.536 6.462 ( -7.327 0.000 -7.327) 10.362 7.056 ( 1.610 0.000 1.610) 2.277 7.445 ( -0.931 -0.000 -0.931) 1.316 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.07e-04 6.61e-05 3.67e-09 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( 0.000 0.373 0.000) 0.373 3.528 ( 0.000 0.169 0.000) 0.169 4.243 ( 0.000 18.539 -0.000) 18.539 4.353 ( -0.000 -2.734 0.000) 2.734 4.593 ( -0.000 -9.742 0.000) 9.742 6.191 ( 0.000 0.226 -0.000) 0.226 6.345 ( -0.000 -5.049 0.000) 5.049 7.067 ( 0.000 1.714 0.000) 1.714 7.453 ( -0.000 -3.466 0.000) 3.466 =================== 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 3/24696 10.0 3669.857 3669.857 3669.857 -0.000 0.000 0.000 3/24696 20.0 2273.424 2273.424 2273.424 -0.000 0.000 0.000 3/24696 30.0 838.341 838.341 838.341 -0.000 0.000 0.000 3/24696 40.0 388.182 388.182 388.182 -0.000 0.000 0.000 3/24696 50.0 230.616 230.616 230.616 -0.000 0.000 0.000 3/24696 60.0 159.137 159.137 159.137 -0.000 0.000 0.000 3/24696 70.0 120.351 120.351 120.351 -0.000 0.000 0.000 3/24696 80.0 96.604 96.604 96.604 -0.000 0.000 0.000 3/24696 90.0 80.765 80.765 80.765 -0.000 0.000 0.000 3/24696 100.0 69.508 69.508 69.508 -0.000 0.000 0.000 3/24696 110.0 61.113 61.113 61.113 -0.000 0.000 0.000 3/24696 120.0 54.612 54.612 54.612 -0.000 0.000 0.000 3/24696 130.0 49.424 49.424 49.424 -0.000 0.000 0.000 3/24696 140.0 45.184 45.184 45.184 -0.000 0.000 0.000 3/24696 150.0 41.650 41.650 41.650 -0.000 0.000 0.000 3/24696 160.0 38.655 38.655 38.655 -0.000 0.000 0.000 3/24696 170.0 36.082 36.082 36.082 -0.000 0.000 0.000 3/24696 180.0 33.845 33.845 33.845 -0.000 0.000 0.000 3/24696 190.0 31.882 31.882 31.882 -0.000 0.000 0.000 3/24696 200.0 30.143 30.143 30.143 -0.000 0.000 0.000 3/24696 210.0 28.591 28.591 28.591 -0.000 0.000 0.000 3/24696 220.0 27.197 27.197 27.197 -0.000 0.000 0.000 3/24696 230.0 25.937 25.937 25.937 -0.000 0.000 0.000 3/24696 240.0 24.792 24.792 24.792 -0.000 0.000 0.000 3/24696 250.0 23.748 23.748 23.748 -0.000 0.000 0.000 3/24696 260.0 22.790 22.790 22.790 -0.000 0.000 0.000 3/24696 270.0 21.909 21.909 21.909 -0.000 0.000 0.000 3/24696 280.0 21.094 21.094 21.094 -0.000 0.000 0.000 3/24696 290.0 20.340 20.340 20.340 -0.000 0.000 0.000 3/24696 300.0 19.639 19.639 19.639 -0.000 0.000 0.000 3/24696 310.0 18.986 18.986 18.986 -0.000 0.000 0.000 3/24696 320.0 18.376 18.376 18.376 -0.000 0.000 0.000 3/24696 330.0 17.804 17.804 17.804 -0.000 0.000 0.000 3/24696 340.0 17.268 17.268 17.268 -0.000 0.000 0.000 3/24696 350.0 16.763 16.763 16.763 -0.000 0.000 0.000 3/24696 360.0 16.288 16.288 16.288 -0.000 0.000 0.000 3/24696 370.0 15.839 15.839 15.839 -0.000 0.000 0.000 3/24696 380.0 15.415 15.415 15.415 -0.000 0.000 0.000 3/24696 390.0 15.013 15.013 15.013 -0.000 0.000 0.000 3/24696 400.0 14.632 14.632 14.632 -0.000 0.000 0.000 3/24696 410.0 14.270 14.270 14.270 -0.000 0.000 0.000 3/24696 420.0 13.926 13.926 13.926 -0.000 0.000 0.000 3/24696 430.0 13.598 13.598 13.598 -0.000 0.000 0.000 3/24696 440.0 13.285 13.285 13.285 -0.000 0.000 0.000 3/24696 450.0 12.987 12.987 12.987 -0.000 0.000 0.000 3/24696 460.0 12.701 12.701 12.701 -0.000 0.000 0.000 3/24696 470.0 12.429 12.429 12.429 -0.000 0.000 0.000 3/24696 480.0 12.167 12.167 12.167 -0.000 0.000 0.000 3/24696 490.0 11.917 11.917 11.917 -0.000 0.000 0.000 3/24696 500.0 11.677 11.677 11.677 -0.000 0.000 0.000 3/24696 510.0 11.446 11.446 11.446 -0.000 0.000 0.000 3/24696 520.0 11.225 11.225 11.225 -0.000 0.000 0.000 3/24696 530.0 11.012 11.012 11.012 -0.000 0.000 0.000 3/24696 540.0 10.806 10.806 10.806 -0.000 0.000 0.000 3/24696 550.0 10.609 10.609 10.609 -0.000 0.000 0.000 3/24696 560.0 10.418 10.418 10.418 -0.000 0.000 0.000 3/24696 570.0 10.235 10.235 10.235 -0.000 0.000 0.000 3/24696 580.0 10.058 10.058 10.058 -0.000 0.000 0.000 3/24696 590.0 9.886 9.886 9.886 -0.000 0.000 0.000 3/24696 600.0 9.721 9.721 9.721 -0.000 0.000 0.000 3/24696 610.0 9.561 9.561 9.561 -0.000 0.000 0.000 3/24696 620.0 9.406 9.406 9.406 -0.000 0.000 0.000 3/24696 630.0 9.257 9.257 9.257 -0.000 0.000 0.000 3/24696 640.0 9.112 9.112 9.112 -0.000 0.000 0.000 3/24696 650.0 8.971 8.971 8.971 -0.000 0.000 0.000 3/24696 660.0 8.835 8.835 8.835 -0.000 0.000 0.000 3/24696 670.0 8.703 8.703 8.703 -0.000 0.000 0.000 3/24696 680.0 8.574 8.574 8.574 -0.000 0.000 0.000 3/24696 690.0 8.450 8.450 8.450 -0.000 0.000 0.000 3/24696 700.0 8.329 8.329 8.329 -0.000 0.000 0.000 3/24696 710.0 8.212 8.212 8.212 -0.000 0.000 0.000 3/24696 720.0 8.097 8.097 8.097 -0.000 0.000 0.000 3/24696 730.0 7.986 7.986 7.986 -0.000 0.000 0.000 3/24696 740.0 7.878 7.878 7.878 -0.000 0.000 0.000 3/24696 750.0 7.773 7.773 7.773 -0.000 0.000 0.000 3/24696 760.0 7.671 7.671 7.671 -0.000 0.000 0.000 3/24696 770.0 7.571 7.571 7.571 -0.000 0.000 0.000 3/24696 780.0 7.474 7.474 7.474 -0.000 0.000 0.000 3/24696 790.0 7.379 7.379 7.379 -0.000 0.000 0.000 3/24696 800.0 7.287 7.287 7.287 -0.000 0.000 0.000 3/24696 810.0 7.197 7.197 7.197 -0.000 0.000 0.000 3/24696 820.0 7.109 7.109 7.109 -0.000 0.000 0.000 3/24696 830.0 7.023 7.023 7.023 -0.000 0.000 0.000 3/24696 840.0 6.940 6.940 6.940 -0.000 0.000 0.000 3/24696 850.0 6.858 6.858 6.858 -0.000 0.000 0.000 3/24696 860.0 6.778 6.778 6.778 -0.000 0.000 0.000 3/24696 870.0 6.701 6.701 6.701 -0.000 0.000 0.000 3/24696 880.0 6.624 6.624 6.624 -0.000 0.000 0.000 3/24696 890.0 6.550 6.550 6.550 -0.000 0.000 0.000 3/24696 900.0 6.477 6.477 6.477 -0.000 0.000 0.000 3/24696 910.0 6.406 6.406 6.406 -0.000 0.000 0.000 3/24696 920.0 6.337 6.337 6.337 -0.000 0.000 0.000 3/24696 930.0 6.268 6.268 6.268 -0.000 0.000 0.000 3/24696 940.0 6.202 6.202 6.202 -0.000 0.000 0.000 3/24696 950.0 6.137 6.137 6.137 -0.000 0.000 0.000 3/24696 960.0 6.073 6.073 6.073 -0.000 0.000 0.000 3/24696 970.0 6.010 6.010 6.010 -0.000 0.000 0.000 3/24696 980.0 5.949 5.949 5.949 -0.000 0.000 0.000 3/24696 990.0 5.889 5.889 5.889 -0.000 0.000 0.000 3/24696 1000.0 5.830 5.830 5.830 -0.000 0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:11:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|