----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:06:04]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.971552109999999 2.971552109999999 b 2.971552109999999 0.000000000000000 2.971552109999999 c 2.971552109999999 2.971552109999999 0.000000000000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.943104219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.943104219999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.943104219999999 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 5 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 7 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 *9 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 10 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 3 11 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 3 12 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.886208439999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.886208439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.886208439999997 Atomic positions (fractional): *1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 2 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 2 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 2 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 2 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 2 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 2 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 2 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 2 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 2 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 2 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 2 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 2 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 2 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 2 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 2 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 2 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 2 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 2 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 2 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 2 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 2 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 2 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 2 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 2 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 2 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 2 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 2 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 2 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 2 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 2 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 2 *65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 3 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 3 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 3 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 3 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 3 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 3 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 3 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 3 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 3 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 3 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 3 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 3 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 3 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 3 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 3 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 3 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 3 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 3 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 3 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 3 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 3 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 3 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 3 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 3 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 3 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 3 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 3 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 3 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 3 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4270353 0.0000000 0.0000000 0.0000000 4.4270353 0.0000000 0.0000000 0.0000000 4.4270353 -------------------------- Born effective charges -------------------------- 1 Li 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 2 Li 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 3 Se -1.8777148 0.0000000 0.0000000 0.0000000 -1.8777148 0.0000000 0.0000000 0.0000000 -1.8777148 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:06:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.971552109999999 2.971552109999999 b 2.971552109999999 0.000000000000000 2.971552109999999 c 2.971552109999999 2.971552109999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.886208439999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.886208439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.886208439999997 Atomic positions (fractional): 1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 9 65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 65 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 65 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 65 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 65 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 65 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 65 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 65 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 65 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 65 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 65 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 65 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 65 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 65 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 65 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 65 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 65 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 65 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 65 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 65 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 65 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 65 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 65 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 65 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 65 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 65 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 65 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 65 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 65 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 65 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 65 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 65 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4270353 0.0000000 0.0000000 0.0000000 4.4270353 0.0000000 0.0000000 0.0000000 4.4270353 -------------------------- Born effective charges -------------------------- 1 Li 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 2 Li 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 3 Se -1.8777148 0.0000000 0.0000000 0.0000000 -1.8777148 0.0000000 0.0000000 0.0000000 -1.8777148 ---------------------------------------------------------------------------- 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[ 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: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:06:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:10]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.971552109999999 2.971552109999999 b 2.971552109999999 0.000000000000000 2.971552109999999 c 2.971552109999999 2.971552109999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.886208439999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.886208439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.886208439999997 Atomic positions (fractional): 1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 9 65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 65 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 65 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 65 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 65 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 65 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 65 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 65 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 65 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 65 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 65 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 65 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 65 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 65 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 65 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 65 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 65 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 65 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 65 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 65 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 65 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 65 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 65 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 65 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 65 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 65 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 65 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 65 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 65 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 65 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 65 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 65 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4270353 0.0000000 0.0000000 0.0000000 4.4270353 0.0000000 0.0000000 0.0000000 4.4270353 -------------------------- Born effective charges -------------------------- 1 Li 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 2 Li 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 0.0000000 0.0000000 0.0000000 0.9388574 3 Se -1.8777148 0.0000000 0.0000000 0.0000000 -1.8777148 0.0000000 0.0000000 0.0000000 -1.8777148 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xyz) 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 ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.11, Number of G-points: 307, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 10.595 ( 0.000 0.000 0.000) 0.000 10.595 ( 0.000 0.000 0.000) 0.000 10.595 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -16.753 16.753 16.753) 29.017 0.579 ( -16.753 16.753 16.753) 29.017 0.947 ( -27.797 27.797 27.797) 48.145 8.710 ( -2.001 2.001 2.001) 3.466 8.710 ( -2.001 2.001 2.001) 3.466 10.561 ( 1.914 -1.914 -1.914) 3.315 10.561 ( 1.914 -1.914 -1.914) 3.315 10.567 ( 1.662 -1.662 -1.662) 2.879 11.470 ( 1.371 -1.371 -1.371) 2.375 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -14.889 14.889 14.889) 25.788 1.114 ( -14.889 14.889 14.889) 25.788 1.859 ( -26.232 26.232 26.232) 45.435 8.800 ( -3.128 3.128 3.128) 5.417 8.800 ( -3.128 3.128 3.128) 5.417 10.471 ( 3.327 -3.327 -3.327) 5.763 10.471 ( 3.327 -3.327 -3.327) 5.763 10.480 ( 3.606 -3.606 -3.606) 6.246 11.414 ( 1.643 -1.643 -1.643) 2.846 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -12.329 12.329 12.329) 21.355 1.574 ( -12.329 12.329 12.329) 21.355 2.700 ( -23.545 23.545 23.545) 40.781 8.910 ( -3.310 3.310 3.310) 5.734 8.910 ( -3.310 3.310 3.310) 5.734 10.312 ( 6.471 -6.471 -6.471) 11.209 10.345 ( 4.120 -4.120 -4.120) 7.136 10.345 ( 4.120 -4.120 -4.120) 7.136 11.385 ( -0.288 0.288 0.288) 0.499 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -9.521 9.521 9.521) 16.490 1.941 ( -9.521 9.521 9.521) 16.490 3.428 ( -19.458 19.458 19.458) 33.703 9.020 ( -3.258 3.258 3.258) 5.643 9.020 ( -3.258 3.258 3.258) 5.643 10.051 ( 8.680 -8.680 -8.680) 15.034 10.198 ( 4.594 -4.594 -4.594) 7.957 10.198 ( 4.594 -4.594 -4.594) 7.957 11.442 ( -2.967 2.967 2.967) 5.138 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -6.720 6.720 6.720) 11.639 2.214 ( -6.720 6.720 6.720) 11.639 3.993 ( -13.869 13.869 13.869) 24.022 9.135 ( -3.691 3.691 3.691) 6.393 9.135 ( -3.691 3.691 3.691) 6.393 9.761 ( 8.068 -8.068 -8.068) 13.974 10.035 ( 5.113 -5.113 -5.113) 8.855 10.035 ( 5.113 -5.113 -5.113) 8.855 11.566 ( -4.074 4.074 4.074) 7.056 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -3.995 3.995 3.995) 6.920 2.395 ( -3.995 3.995 3.995) 6.920 4.354 ( -7.653 7.653 7.653) 13.256 9.275 ( -4.658 4.658 4.658) 8.068 9.275 ( -4.658 4.658 4.658) 8.068 9.536 ( 5.068 -5.068 -5.068) 8.778 9.853 ( 5.688 -5.688 -5.688) 9.852 9.853 ( 5.688 -5.688 -5.688) 9.852 11.694 ( -3.249 3.249 3.249) 5.628 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( -1.326 1.326 1.326) 2.296 2.484 ( -1.326 1.326 1.326) 2.296 4.518 ( -2.295 2.295 2.295) 3.974 9.425 ( 1.599 -1.599 -1.599) 2.769 9.446 ( -5.342 5.342 5.342) 9.252 9.446 ( -5.342 5.342 5.342) 9.252 9.657 ( 5.708 -5.708 -5.708) 9.887 9.657 ( 5.708 -5.708 -5.708) 9.887 11.771 ( -1.208 1.208 1.208) 2.093 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.000 -0.000 30.240) 30.240 0.688 ( 0.000 -0.000 30.240) 30.240 1.068 ( 0.000 -0.000 46.395) 46.395 8.637 ( -0.000 0.000 -3.372) 3.372 8.637 ( -0.000 0.000 -3.372) 3.372 10.478 ( -0.000 0.000 -10.256) 10.256 10.594 ( -0.000 0.000 -0.054) 0.054 10.594 ( -0.000 0.000 -0.054) 0.054 11.583 ( 0.000 -0.000 7.935) 7.935 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -6.829 6.829 26.841) 28.526 1.107 ( -7.103 7.103 26.207) 28.066 1.750 ( -14.654 14.654 38.805) 43.992 8.630 ( -3.469 3.469 -5.282) 7.209 8.713 ( -8.733 8.733 -4.520) 13.151 10.335 ( 0.055 -0.055 -15.009) 15.010 10.563 ( 2.792 -2.792 0.249) 3.956 10.566 ( 2.465 -2.465 0.307) 3.500 11.591 ( 7.533 -7.533 11.301) 15.531 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -7.798 7.798 21.514) 24.176 1.548 ( -7.208 7.208 22.884) 25.052 2.520 ( -18.483 18.483 30.588) 40.235 8.664 ( -5.907 5.907 -7.681) 11.348 8.874 ( -9.260 9.260 -4.052) 13.708 10.145 ( -0.374 0.374 -19.187) 19.195 10.470 ( 6.264 -6.264 1.060) 8.921 10.497 ( 4.360 -4.360 1.414) 6.327 11.545 ( 7.897 -7.897 13.022) 17.155 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -6.350 6.350 17.534) 19.701 1.929 ( -5.471 5.471 19.376) 20.864 3.238 ( -18.097 18.097 23.241) 34.571 8.718 ( -7.638 7.638 -9.897) 14.650 9.022 ( -8.037 8.037 -4.451) 12.206 9.928 ( -1.142 1.142 -22.410) 22.468 10.303 ( 10.437 -10.437 3.120) 15.086 10.406 ( 5.942 -5.942 2.898) 8.889 11.552 ( 4.810 -4.810 13.955) 15.525 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -4.100 4.100 14.099) 15.244 2.226 ( -3.148 3.148 16.233) 16.832 3.833 ( -14.864 14.864 15.896) 26.354 8.789 ( -9.344 9.344 -11.063) 17.234 9.132 ( -7.226 7.226 -6.550) 12.138 9.699 ( -1.827 1.827 -24.020) 24.159 10.098 ( 12.476 -12.476 7.439) 19.147 10.294 ( 7.550 -7.550 4.159) 11.458 11.635 ( 1.859 -1.859 13.414) 13.670 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( -1.557 1.557 10.912) 11.132 2.435 ( -0.693 0.693 13.488) 13.524 4.248 ( -9.772 9.772 8.618) 16.287 8.896 ( -11.278 11.278 -10.877) 19.305 9.198 ( -6.852 6.852 -10.002) 13.926 9.482 ( -3.235 3.235 -23.991) 24.423 9.939 ( 11.663 -11.663 13.575) 21.361 10.158 ( 9.226 -9.226 4.926) 13.946 11.748 ( 0.920 -0.920 11.384) 11.458 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 1.017 -1.017 7.728) 7.860 2.560 ( 1.868 -1.868 11.134) 11.443 4.468 ( -4.527 4.527 2.484) 6.867 9.053 ( -13.008 13.008 -9.815) 20.851 9.178 ( -5.169 5.169 -20.220) 21.501 9.351 ( -5.964 5.964 -14.860) 17.086 9.889 ( 8.641 -8.641 17.877) 21.654 9.992 ( 10.608 -10.608 5.442) 15.959 11.834 ( 1.776 -1.776 8.701) 9.056 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 3.468 -3.468 4.505) 6.659 2.601 ( 4.622 -4.622 9.032) 11.149 4.518 ( -0.002 0.002 -2.251) 2.251 9.021 ( -5.707 5.707 -26.684) 27.878 9.253 ( -13.883 13.883 -8.585) 21.429 9.384 ( -5.657 5.657 -4.584) 9.221 9.810 ( 11.210 -11.210 6.112) 16.992 9.941 ( 4.435 -4.435 16.814) 17.945 11.857 ( 3.681 -3.681 6.265) 8.146 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 5.796 -5.796 1.362) 8.309 2.554 ( 7.580 -7.580 6.986) 12.795 4.414 ( 4.927 -4.927 -6.938) 9.833 8.862 ( -6.789 6.789 -26.218) 27.921 9.474 ( -13.272 13.272 -7.108) 20.070 9.495 ( -5.907 5.907 1.577) 8.502 9.635 ( 10.506 -10.506 6.622) 16.266 10.050 ( 1.097 -1.097 13.194) 13.285 11.809 ( 5.897 -5.897 4.571) 9.510 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 8.141 -8.141 -1.546) 11.617 2.416 ( 10.659 -10.659 4.862) 15.839 4.130 ( 11.099 -11.099 -11.995) 19.755 8.743 ( -7.550 7.550 -23.773) 26.060 9.473 ( 10.288 -10.288 7.757) 16.488 9.688 ( -7.705 7.705 5.433) 12.176 9.700 ( -12.833 12.833 -6.467) 19.266 10.179 ( -0.750 0.750 10.235) 10.290 11.703 ( 7.489 -7.489 3.807) 11.254 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 10.677 -10.677 -4.016) 15.625 2.184 ( 13.771 -13.771 2.630) 19.652 3.650 ( 17.531 -17.531 -15.757) 29.376 8.663 ( -7.494 7.494 -20.694) 23.250 9.332 ( 9.872 -9.872 7.166) 15.693 9.913 ( -11.693 11.693 -4.747) 17.204 9.944 ( -8.996 8.996 5.444) 13.838 10.313 ( -1.510 1.510 9.256) 9.499 11.576 ( 7.307 -7.307 4.068) 11.105 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 13.504 -13.504 -5.601) 19.902 1.858 ( 16.820 -16.820 0.401) 23.790 3.008 ( 23.172 -23.172 -16.387) 36.639 8.609 ( -6.493 6.493 -16.983) 19.306 9.184 ( 9.602 -9.602 5.211) 14.545 10.118 ( -10.205 10.205 -2.686) 14.680 10.186 ( -8.266 8.266 2.414) 11.936 10.450 ( -1.361 1.361 8.697) 8.907 11.487 ( 4.818 -4.818 5.037) 8.473 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 16.547 -16.547 -5.229) 23.978 1.443 ( 19.534 -19.534 -1.250) 27.654 2.266 ( 28.010 -28.010 -12.357) 41.495 8.577 ( -4.903 4.903 -11.060) 13.053 9.018 ( 8.975 -8.975 2.504) 12.937 10.307 ( -8.304 8.304 -0.915) 11.780 10.367 ( -6.481 6.481 0.613) 9.185 10.551 ( -0.495 0.495 5.077) 5.125 11.474 ( 1.600 -1.600 4.752) 5.263 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 19.193 -19.193 0.000) 27.142 0.970 ( 21.214 -21.214 0.000) 30.002 1.510 ( 31.915 -31.915 0.000) 45.135 8.600 ( -3.255 3.255 -0.000) 4.603 8.848 ( 7.156 -7.156 0.000) 10.121 10.462 ( -5.826 5.826 -0.000) 8.240 10.493 ( -4.469 4.469 -0.000) 6.320 10.586 ( -0.208 0.208 -0.000) 0.294 11.491 ( 0.073 -0.073 0.000) 0.103 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 -0.000 28.408) 28.408 1.348 ( 0.000 -0.000 28.408) 28.408 2.057 ( 0.000 -0.000 41.212) 41.212 8.526 ( -0.000 0.000 -6.428) 6.428 8.526 ( -0.000 0.000 -6.428) 6.428 10.143 ( -0.000 0.000 -19.413) 19.413 10.594 ( 0.000 -0.000 0.130) 0.130 10.594 ( 0.000 -0.000 0.130) 0.130 11.845 ( 0.000 -0.000 15.177) 15.177 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -3.153 3.153 25.722) 26.106 1.709 ( -3.952 3.952 26.344) 26.931 2.591 ( -8.171 8.171 35.137) 36.988 8.478 ( -2.797 2.797 -8.078) 8.994 8.556 ( -8.981 8.981 -8.896) 15.507 9.902 ( -0.013 0.013 -23.193) 23.193 10.575 ( 2.078 -2.078 0.851) 3.060 10.576 ( 1.812 -1.812 0.665) 2.647 11.935 ( 8.054 -8.054 18.733) 21.924 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -3.500 3.500 22.026) 22.575 2.083 ( -3.697 3.697 24.024) 24.586 3.172 ( -12.099 12.099 26.724) 31.732 8.465 ( -4.928 4.928 -9.857) 12.072 8.679 ( -11.538 11.538 -11.795) 20.135 9.630 ( -0.615 0.615 -26.198) 26.212 10.520 ( 4.765 -4.765 2.927) 7.347 10.532 ( 3.227 -3.227 1.657) 4.856 11.942 ( 10.528 -10.528 21.096) 25.820 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -2.324 2.324 18.498) 18.788 2.400 ( -1.466 1.466 21.860) 21.958 3.707 ( -12.630 12.630 18.020) 25.372 8.480 ( -6.979 6.979 -10.931) 14.728 8.791 ( -11.097 11.097 -13.626) 20.783 9.350 ( -1.834 1.834 -28.330) 28.448 10.429 ( 7.811 -7.811 6.497) 12.815 10.468 ( 4.679 -4.679 2.537) 7.086 11.955 ( 9.052 -9.052 20.760) 24.389 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( -0.294 0.294 15.203) 15.209 2.637 ( 1.150 -1.150 19.782) 19.849 4.122 ( -10.178 10.178 9.726) 17.372 8.540 ( -9.348 9.348 -10.789) 17.064 8.874 ( -9.749 9.749 -13.410) 19.233 9.085 ( -3.786 3.786 -29.279) 29.765 10.327 ( 9.223 -9.223 9.934) 16.395 10.376 ( 6.351 -6.351 2.966) 9.459 11.998 ( 6.745 -6.745 18.065) 20.428 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 2.180 -2.180 11.930) 12.322 2.793 ( 3.710 -3.710 17.833) 18.589 4.375 ( -6.172 6.172 2.737) 9.148 8.662 ( -11.761 11.761 -9.690) 19.249 8.810 ( -3.818 3.818 -26.458) 27.004 8.998 ( -10.665 10.665 -13.439) 20.202 10.247 ( 8.256 -8.256 10.979) 16.027 10.249 ( 7.985 -7.985 3.126) 11.717 12.046 ( 5.596 -5.596 14.557) 16.569 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 4.725 -4.725 8.618) 10.905 2.871 ( 6.314 -6.314 15.939) 18.270 4.468 ( -2.119 2.119 -2.435) 3.862 8.601 ( -4.826 4.826 -26.850) 27.704 8.846 ( -13.546 13.546 -8.336) 20.892 9.122 ( -10.555 10.555 -7.787) 16.836 10.092 ( 9.091 -9.091 3.463) 13.314 10.205 ( 5.733 -5.733 9.395) 12.410 12.065 ( 5.838 -5.838 11.439) 14.107 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 7.090 -7.090 5.388) 11.382 2.866 ( 9.112 -9.112 13.892) 18.948 4.418 ( 2.145 -2.145 -6.645) 7.305 8.434 ( -5.932 5.932 -24.068) 25.488 9.074 ( -14.304 14.304 -7.102) 21.440 9.292 ( -10.369 10.369 -3.686) 15.121 9.926 ( 9.416 -9.416 4.131) 13.942 10.202 ( 2.530 -2.530 6.785) 7.671 12.036 ( 7.042 -7.042 8.989) 13.416 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 9.249 -9.249 2.424) 13.303 2.771 ( 12.070 -12.070 11.439) 20.548 4.215 ( 7.559 -7.559 -10.330) 14.866 8.331 ( -6.851 6.851 -19.889) 22.124 9.323 ( -14.167 14.167 -5.767) 20.849 9.505 ( -10.682 10.682 -0.492) 15.115 9.766 ( 9.235 -9.235 4.670) 13.870 10.246 ( -0.574 0.574 5.044) 5.109 11.950 ( 8.489 -8.489 6.932) 13.863 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 11.322 -11.322 0.038) 16.012 2.578 ( 14.995 -14.995 8.249) 22.754 3.849 ( 13.782 -13.782 -11.781) 22.774 8.293 ( -7.114 7.114 -14.914) 17.990 9.578 ( -13.269 13.269 -3.855) 19.158 9.612 ( 8.932 -8.932 4.168) 13.302 9.751 ( -10.878 10.878 0.617) 15.396 10.341 ( -2.851 2.851 4.818) 6.283 11.818 ( 9.020 -9.020 5.025) 13.710 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 13.411 -13.411 -1.144) 19.001 2.281 ( 17.588 -17.588 4.053) 25.201 3.352 ( 19.740 -19.740 -8.623) 29.218 8.313 ( -6.537 6.537 -8.779) 12.749 9.444 ( 9.422 -9.422 2.602) 13.577 9.836 ( -12.363 12.363 -1.855) 17.581 9.993 ( -10.013 10.013 0.181) 14.162 10.467 ( -3.445 3.445 3.927) 6.257 11.674 ( 7.465 -7.465 3.049) 10.988 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 15.410 -15.410 0.000) 21.793 1.886 ( 19.391 -19.391 0.000) 27.423 2.797 ( 24.819 -24.819 0.000) 35.099 8.397 ( -5.599 5.599 -0.000) 7.918 9.244 ( 9.661 -9.661 0.000) 13.663 10.086 ( -10.682 10.682 -0.000) 15.107 10.201 ( -8.436 8.436 -0.000) 11.931 10.555 ( -1.939 1.939 -0.000) 2.742 11.562 ( 4.121 -4.121 0.000) 5.829 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 0.000 -0.000 25.542) 25.542 1.955 ( 0.000 -0.000 25.542) 25.542 2.899 ( 0.000 -0.000 33.646) 33.646 8.354 ( -0.000 0.000 -8.796) 8.796 8.354 ( -0.000 0.000 -8.796) 8.796 9.624 ( -0.000 0.000 -26.294) 26.294 10.602 ( 0.000 -0.000 0.596) 0.596 10.602 ( 0.000 -0.000 0.596) 0.596 12.251 ( 0.000 -0.000 20.599) 20.599 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -1.277 1.277 23.122) 23.193 2.272 ( -3.206 3.206 23.619) 24.050 3.300 ( -4.350 4.350 27.826) 28.498 8.275 ( -2.226 2.226 -9.807) 10.300 8.332 ( -6.968 6.968 -10.741) 14.576 9.317 ( -0.069 0.069 -28.433) 28.433 10.596 ( 1.274 -1.274 1.075) 2.098 10.600 ( 1.018 -1.018 1.334) 1.962 12.405 ( 7.392 -7.392 22.557) 24.862 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( -1.112 1.112 20.049) 20.110 2.603 ( -3.005 3.005 21.974) 22.381 3.698 ( -6.821 6.821 19.859) 22.077 8.234 ( -4.317 4.317 -10.436) 12.090 8.394 ( -9.938 9.938 -12.859) 19.050 8.998 ( -0.661 0.661 -29.429) 29.444 10.569 ( 2.492 -2.492 1.568) 3.857 10.586 ( 2.339 -2.339 2.717) 4.280 12.447 ( 11.205 -11.205 23.134) 28.041 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 0.132 -0.132 16.842) 16.843 2.884 ( -0.449 0.449 20.878) 20.888 4.035 ( -7.385 7.385 11.155) 15.280 8.242 ( -6.773 6.773 -10.057) 13.889 8.483 ( -11.050 11.050 -13.061) 20.366 8.694 ( -1.699 1.699 -29.134) 29.233 10.516 ( 3.984 -3.984 1.674) 5.878 10.552 ( 4.156 -4.156 4.007) 7.113 12.437 ( 11.671 -11.671 21.357) 26.991 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 2.174 -2.174 13.505) 13.851 3.088 ( 2.723 -2.723 19.967) 20.335 4.267 ( -5.948 5.948 3.214) 9.006 8.318 ( -9.521 9.521 -8.727) 16.046 8.426 ( -3.023 3.023 -27.811) 28.137 8.604 ( -11.701 11.701 -10.705) 19.709 10.425 ( 5.636 -5.636 1.481) 8.107 10.488 ( 5.571 -5.571 4.245) 8.950 12.410 ( 10.333 -10.333 17.804) 23.033 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 4.624 -4.624 10.060) 11.999 3.210 ( 5.823 -5.823 18.790) 20.515 4.373 ( -3.443 3.443 -2.814) 5.623 8.210 ( -4.094 4.094 -24.638) 25.309 8.472 ( -11.947 11.947 -7.074) 18.316 8.771 ( -12.326 12.326 -7.730) 19.069 10.299 ( 6.999 -6.999 1.412) 9.998 10.403 ( 5.583 -5.583 3.209) 8.523 12.372 ( 8.873 -8.873 13.755) 18.619 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 7.057 -7.057 6.684) 12.011 3.246 ( 8.857 -8.857 16.793) 20.949 4.361 ( -0.361 0.361 -6.880) 6.899 8.062 ( -5.126 5.126 -19.955) 21.231 8.689 ( -13.515 13.515 -5.566) 19.907 8.981 ( -12.531 12.531 -4.780) 18.355 10.149 ( 7.719 -7.719 1.707) 11.049 10.321 ( 3.907 -3.907 1.833) 5.822 12.315 ( 8.242 -8.242 9.959) 15.331 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 9.214 -9.214 3.598) 13.519 3.184 ( 11.833 -11.833 13.208) 21.319 4.235 ( 3.771 -3.771 -8.794) 10.285 7.996 ( -6.009 6.009 -14.059) 16.427 8.947 ( -14.187 14.187 -4.058) 20.470 9.223 ( -12.550 12.550 -2.265) 17.892 9.995 ( 7.906 -7.906 2.032) 11.364 10.281 ( 0.941 -0.941 1.233) 1.814 12.219 ( 8.582 -8.582 6.454) 13.747 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 11.019 -11.019 1.150) 15.625 3.005 ( 14.513 -14.513 7.275) 21.776 4.001 ( 9.059 -9.059 -6.787) 14.499 8.016 ( -6.488 6.488 -7.436) 11.810 9.231 ( -14.201 14.201 -2.183) 20.201 9.487 ( -12.287 12.287 -0.668) 17.390 9.838 ( 8.078 -8.078 1.636) 11.540 10.311 ( -2.285 2.285 1.259) 3.468 12.072 ( 9.273 -9.273 3.137) 13.484 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 12.450 -12.450 0.000) 17.607 2.695 ( 16.546 -16.546 0.000) 23.400 3.692 ( 14.717 -14.717 0.000) 20.813 8.120 ( -6.514 6.514 -0.000) 9.212 9.532 ( -13.646 13.646 -0.000) 19.298 9.661 ( 8.650 -8.650 0.000) 12.232 9.751 ( -11.408 11.408 -0.000) 16.134 10.397 ( -4.154 4.154 -0.000) 5.874 11.880 ( 9.158 -9.158 0.000) 12.952 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.000 -0.000 21.778) 21.778 2.487 ( 0.000 -0.000 21.778) 21.778 3.559 ( 0.000 -0.000 25.118) 25.118 8.140 ( -0.000 0.000 -10.026) 10.026 8.140 ( -0.000 0.000 -10.026) 10.026 8.990 ( -0.000 0.000 -29.586) 29.586 10.621 ( 0.000 -0.000 1.132) 1.132 10.621 ( 0.000 -0.000 1.132) 1.132 12.745 ( 0.000 -0.000 22.768) 22.768 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( -0.381 0.381 19.255) 19.262 2.760 ( -3.262 3.262 19.649) 20.184 3.834 ( -1.627 1.627 19.738) 19.872 8.049 ( -2.000 2.000 -10.068) 10.457 8.088 ( -5.280 5.280 -10.748) 13.088 8.659 ( -0.183 0.183 -29.354) 29.355 10.623 ( 1.058 -1.058 1.339) 2.007 10.632 ( 0.324 -0.324 1.491) 1.560 12.917 ( 7.004 -7.004 22.416) 24.507 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 0.117 -0.117 16.219) 16.220 3.055 ( -3.810 3.810 18.050) 18.837 4.061 ( -2.233 2.233 12.649) 13.038 8.010 ( -4.308 4.308 -9.296) 11.114 8.121 ( -8.427 8.427 -11.521) 16.576 8.351 ( -0.968 0.968 -26.981) 27.015 10.601 ( 2.335 -2.335 1.237) 3.527 10.635 ( 1.182 -1.182 1.592) 2.309 12.947 ( 11.559 -11.559 20.680) 26.360 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 1.501 -1.501 12.841) 13.015 3.320 ( -1.680 1.680 17.538) 17.698 4.211 ( -2.325 2.325 4.681) 5.720 8.041 ( -7.057 7.057 -7.606) 12.548 8.064 ( -2.711 2.711 -24.460) 24.759 8.248 ( -9.973 9.973 -9.287) 16.887 10.543 ( 3.882 -3.882 0.813) 5.550 10.606 ( 2.811 -2.811 1.044) 4.110 12.879 ( 13.089 -13.089 17.363) 25.380 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( 3.570 -3.570 9.253) 10.541 3.515 ( 2.070 -2.070 17.726) 17.966 4.270 ( -2.155 2.155 -2.800) 4.138 7.873 ( -3.249 3.249 -20.336) 20.848 8.157 ( -9.786 9.786 -5.550) 14.911 8.415 ( -12.141 12.141 -6.238) 18.267 10.446 ( 5.356 -5.356 0.437) 7.587 10.531 ( 4.378 -4.378 0.141) 6.193 12.763 ( 12.235 -12.235 12.997) 21.641 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( 5.908 -5.908 5.715) 10.123 3.614 ( 6.619 -6.619 16.657) 19.107 4.252 ( -1.773 1.773 -7.822) 8.214 7.763 ( -4.308 4.308 -14.303) 15.546 8.350 ( -11.927 11.927 -3.681) 17.265 8.643 ( -13.008 13.008 -3.760) 18.776 10.317 ( 6.371 -6.371 0.400) 9.019 10.424 ( 4.660 -4.660 -0.423) 6.603 12.628 ( 10.479 -10.479 8.336) 17.003 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( 8.113 -8.113 2.508) 11.744 3.575 ( 10.759 -10.759 10.473) 18.472 4.188 ( -0.102 0.102 -6.853) 6.855 7.749 ( -5.274 5.274 -7.331) 10.459 8.603 ( -13.312 13.312 -1.954) 18.928 8.909 ( -13.277 13.277 -1.612) 18.846 10.173 ( 6.896 -6.896 0.483) 9.765 10.330 ( 3.078 -3.078 -0.255) 4.360 12.477 ( 9.221 -9.221 3.908) 13.614 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 9.892 -9.892 0.000) 13.989 3.363 ( 13.174 -13.174 0.000) 18.631 4.107 ( 3.980 -3.980 0.000) 5.629 7.834 ( -5.989 5.989 -0.000) 8.470 8.900 ( -14.066 14.066 -0.000) 19.893 9.197 ( -13.073 13.073 -0.000) 18.488 10.017 ( 7.319 -7.319 0.000) 10.351 10.291 ( 0.225 -0.225 0.000) 0.318 12.296 ( 8.988 -8.988 0.000) 12.710 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( 0.000 -0.000 17.065) 17.065 2.925 ( 0.000 -0.000 17.065) 17.065 4.029 ( 0.000 -0.000 16.898) 16.898 7.916 ( -0.000 0.000 -9.615) 9.615 7.916 ( -0.000 0.000 -9.615) 9.615 8.334 ( -0.000 0.000 -27.929) 27.929 10.650 ( 0.000 -0.000 1.405) 1.405 10.650 ( 0.000 -0.000 1.405) 1.405 13.240 ( 0.000 -0.000 20.680) 20.680 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 0.048 -0.048 14.120) 14.120 3.145 ( -3.639 3.639 14.442) 15.331 4.191 ( 0.465 -0.465 12.247) 12.264 7.837 ( -2.161 2.161 -8.491) 9.024 7.861 ( -4.107 4.107 -9.482) 11.120 8.044 ( -0.772 0.772 -24.158) 24.182 10.653 ( 1.151 -1.151 1.256) 2.056 10.664 ( 0.273 -0.273 1.234) 1.293 13.379 ( 6.914 -6.914 18.037) 20.517 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( 0.762 -0.762 10.677) 10.731 3.400 ( -5.410 5.410 12.296) 14.482 4.273 ( 1.687 -1.687 6.481) 6.906 7.770 ( -1.470 1.470 -19.156) 19.268 7.830 ( -4.763 4.763 -6.483) 9.348 7.950 ( -7.799 7.799 -8.122) 13.697 10.624 ( 2.576 -2.576 0.775) 3.724 10.658 ( 1.313 -1.313 0.526) 1.930 13.346 ( 11.818 -11.818 14.333) 22.017 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 2.217 -2.217 6.952) 7.626 3.651 ( -4.943 4.943 11.418) 13.388 4.258 ( 2.904 -2.904 0.023) 4.107 7.616 ( -2.171 2.171 -14.405) 14.728 7.908 ( -7.535 7.535 -4.072) 11.408 8.096 ( -10.828 10.828 -4.458) 15.949 10.554 ( 4.072 -4.072 0.265) 5.765 10.611 ( 2.991 -2.991 -0.298) 4.240 13.189 ( 13.746 -13.746 9.748) 21.747 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( 4.189 -4.189 3.282) 6.772 3.866 ( -1.551 1.551 12.833) 13.019 4.148 ( 2.756 -2.756 -7.638) 8.574 7.554 ( -3.312 3.312 -7.479) 8.824 8.073 ( -9.982 9.982 -1.887) 14.242 8.323 ( -12.449 12.449 -2.028) 17.721 10.450 ( 5.302 -5.302 0.046) 7.498 10.521 ( 4.399 -4.399 -0.507) 6.241 12.967 ( 12.980 -12.980 4.757) 18.963 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 6.294 -6.294 0.000) 8.901 3.878 ( 9.852 -9.852 0.000) 13.932 4.089 ( -4.243 4.243 -0.000) 6.001 7.598 ( -4.387 4.387 -0.000) 6.204 8.309 ( -11.889 11.889 -0.000) 16.813 8.601 ( -13.202 13.202 -0.000) 18.671 10.321 ( 6.156 -6.156 0.000) 8.706 10.415 ( 4.517 -4.517 0.000) 6.388 12.724 ( 10.931 -10.931 0.000) 15.459 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.244 ( 0.000 -0.000 11.143) 11.143 3.244 ( 0.000 -0.000 11.143) 11.143 4.324 ( 0.000 -0.000 9.587) 9.587 7.724 ( -0.000 0.000 -7.137) 7.137 7.724 ( -0.000 0.000 -7.137) 7.137 7.781 ( -0.000 0.000 -20.386) 20.386 10.680 ( 0.000 -0.000 1.173) 1.173 10.680 ( 0.000 -0.000 1.173) 1.173 13.641 ( 0.000 -0.000 14.414) 14.414 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 0.282 -0.282 7.590) 7.600 3.397 ( -4.045 4.045 7.805) 9.677 4.391 ( 1.915 -1.915 5.756) 6.362 7.573 ( 0.294 -0.294 -13.825) 13.832 7.683 ( -2.499 2.499 -4.948) 6.080 7.723 ( -5.269 5.269 -5.661) 9.357 10.677 ( 1.360 -1.360 0.765) 2.070 10.685 ( 0.610 -0.610 0.679) 1.098 13.699 ( 6.921 -6.921 10.050) 14.029 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.397 ( 1.081 -1.081 3.746) 4.046 3.591 ( -6.894 6.894 4.481) 10.731 4.364 ( 4.287 -4.287 1.861) 6.342 7.458 ( -0.885 0.885 -7.434) 7.538 7.729 ( -5.216 5.216 -2.338) 7.738 7.836 ( -8.678 8.678 -2.494) 12.524 10.635 ( 2.840 -2.840 0.262) 4.025 10.663 ( 1.810 -1.810 0.060) 2.560 13.568 ( 11.944 -11.944 5.131) 17.653 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 2.449 -2.449 0.000) 3.463 3.791 ( -8.019 8.019 -0.000) 11.340 4.248 ( 6.562 -6.562 0.000) 9.281 7.450 ( -2.140 2.140 -0.000) 3.026 7.862 ( -7.767 7.767 -0.000) 10.985 8.046 ( -11.056 11.056 -0.000) 15.635 10.557 ( 4.189 -4.189 0.000) 5.924 10.606 ( 3.269 -3.269 0.000) 4.623 13.301 ( 13.931 -13.931 0.000) 19.702 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( 0.000 -0.000 3.919) 3.919 3.415 ( 0.000 -0.000 3.919) 3.919 4.465 ( 0.000 -0.000 3.091) 3.091 7.460 ( -0.000 0.000 -7.538) 7.538 7.611 ( -0.000 0.000 -2.671) 2.671 7.611 ( -0.000 0.000 -2.671) 2.671 10.699 ( 0.000 -0.000 0.457) 0.457 10.699 ( 0.000 -0.000 0.457) 0.457 13.865 ( 0.000 -0.000 5.162) 5.162 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( 0.369 -0.369 0.000) 0.521 3.486 ( -4.227 4.227 -0.000) 5.978 4.455 ( 2.460 -2.460 0.000) 3.480 7.410 ( 0.256 -0.256 0.000) 0.362 7.626 ( -2.672 2.672 -0.000) 3.778 7.661 ( -5.372 5.372 -0.000) 7.597 10.686 ( 1.462 -1.462 0.000) 2.068 10.693 ( 0.811 -0.811 0.000) 1.147 13.814 ( 6.929 -6.929 0.000) 9.799 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 0.000 7.682 24.799) 25.961 1.507 ( 0.000 13.228 25.124) 28.394 2.287 ( 0.000 18.735 35.046) 39.740 8.493 ( -0.000 -2.922 -6.213) 6.866 8.833 ( 0.000 22.065 -6.716) 23.065 10.139 ( -0.000 -0.325 -19.340) 19.343 10.481 ( -0.000 -9.917 0.096) 9.917 10.600 ( 0.000 -0.343 1.454) 1.494 11.670 ( 0.000 -11.295 14.391) 18.294 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -2.910 7.092 21.533) 22.857 1.923 ( 1.243 13.612 22.394) 26.236 2.909 ( -9.132 18.520 27.961) 34.758 8.434 ( -9.544 -4.115 -7.670) 12.917 9.006 ( 1.220 24.500 -8.661) 26.014 9.901 ( -0.776 -0.230 -22.960) 22.975 10.351 ( -0.754 -14.562 0.658) 14.597 10.584 ( 5.245 -2.432 3.548) 6.783 11.692 ( 4.794 -9.117 16.277) 19.263 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -2.627 5.482 18.377) 19.356 2.272 ( 4.136 11.741 19.598) 23.217 3.505 ( -12.958 16.143 20.278) 28.978 8.431 ( -15.228 -4.808 -9.067) 18.364 9.150 ( 3.065 24.882 -11.079) 27.409 9.645 ( -2.260 0.377 -25.660) 25.762 10.189 ( -1.099 -19.045 2.541) 19.246 10.512 ( 9.103 -5.682 6.653) 12.626 11.743 ( 5.755 -3.837 16.461) 17.855 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( -0.715 3.683 15.506) 15.954 2.531 ( 6.867 8.923 16.813) 20.235 3.993 ( -12.267 11.930 12.561) 21.227 8.466 ( -19.438 -4.736 -9.529) 22.160 9.241 ( 4.299 22.840 -14.411) 27.347 9.397 ( -3.727 2.940 -26.052) 26.481 10.018 ( -1.804 -21.933 5.704) 22.735 10.416 ( 11.137 -7.027 9.754) 16.387 11.836 ( 5.765 0.142 14.706) 15.797 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 2.096 1.997 12.651) 12.978 2.697 ( 9.112 5.640 14.250) 17.830 4.317 ( -8.713 6.780 5.484) 12.327 8.552 ( -23.179 -4.058 -8.845) 25.139 9.118 ( -3.940 3.356 -27.405) 27.889 9.343 ( 2.950 20.151 -13.051) 24.189 9.880 ( -3.909 -20.267 6.660) 21.689 10.331 ( 13.359 -5.631 12.574) 19.191 11.930 ( 6.219 1.312 11.959) 13.543 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 5.558 0.592 9.340) 10.885 2.776 ( 10.827 1.963 12.273) 16.484 4.469 ( -4.413 2.079 -0.040) 4.879 8.696 ( -25.798 -3.194 -7.530) 27.064 8.896 ( -6.569 2.682 -27.905) 28.793 9.385 ( 0.637 9.667 -6.641) 11.745 9.805 ( -3.873 -9.354 1.917) 10.304 10.280 ( 15.379 -2.127 15.016) 21.599 11.985 ( 7.367 0.627 9.305) 11.885 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 0.000 2.958 24.359) 24.538 2.062 ( 0.000 9.153 23.916) 25.608 3.025 ( 0.000 10.720 30.063) 31.917 8.326 ( -0.000 -2.430 -8.523) 8.863 8.615 ( 0.000 21.355 -11.683) 24.342 9.623 ( -0.000 -0.138 -26.217) 26.217 10.488 ( -0.000 -9.990 0.597) 10.007 10.644 ( 0.000 2.657 2.257) 3.486 12.079 ( 0.000 -13.316 21.170) 25.010 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -1.096 2.634 21.823) 22.008 2.420 ( 1.325 9.667 21.498) 23.609 3.481 ( -6.046 11.060 22.532) 25.818 8.241 ( -7.806 -3.180 -9.355) 12.593 8.728 ( 0.254 24.362 -14.353) 28.277 9.319 ( -0.760 0.182 -28.267) 28.278 10.373 ( -2.508 -14.681 1.223) 14.944 10.682 ( 5.385 2.637 4.535) 7.518 12.136 ( 5.041 -13.791 22.073) 26.511 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 0.095 1.763 18.948) 19.030 2.717 ( 4.400 7.398 19.650) 21.453 3.894 ( -9.060 9.796 14.133) 19.436 8.216 ( -13.359 -3.255 -9.798) 16.884 8.830 ( 1.071 24.688 -15.102) 28.961 9.019 ( -2.194 1.365 -29.267) 29.381 10.245 ( -4.928 -18.944 2.128) 19.690 10.682 ( 10.367 1.500 7.165) 12.691 12.167 ( 6.725 -10.917 20.369) 24.069 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 2.677 0.708 15.781) 16.022 2.926 ( 7.291 3.858 18.159) 19.944 4.204 ( -8.567 6.951 6.194) 12.652 8.252 ( -18.291 -2.669 -9.295) 20.690 8.734 ( -3.188 1.960 -28.287) 28.533 8.943 ( 1.040 25.252 -13.982) 28.883 10.106 ( -6.896 -22.098 2.365) 23.270 10.649 ( 14.219 1.221 9.080) 16.915 12.197 ( 6.850 -7.553 16.804) 19.656 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 6.159 -0.423 12.140) 13.620 3.050 ( 9.369 -0.102 16.952) 19.369 4.377 ( -5.863 3.485 -0.124) 6.822 8.359 ( -22.817 -1.820 -8.596) 24.450 8.493 ( -4.619 2.661 -26.473) 27.004 9.078 ( 1.144 24.777 -10.001) 26.744 9.958 ( -8.557 -23.364 1.343) 24.918 10.601 ( 16.885 3.008 9.615) 19.663 12.216 ( 6.932 -5.441 13.032) 15.731 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 9.776 -1.769 8.316) 12.955 3.095 ( 11.143 -3.960 15.610) 19.584 4.415 ( -2.316 0.112 -4.672) 5.215 8.296 ( -6.440 3.491 -24.280) 25.361 8.539 ( -25.593 -1.156 -6.217) 26.362 9.242 ( 0.273 20.930 -5.549) 21.655 9.811 ( -9.569 -20.993 -0.736) 23.083 10.560 ( 18.424 6.442 9.030) 21.506 12.207 ( 7.722 -4.528 9.951) 13.385 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 12.845 -3.309 4.843) 14.121 3.058 ( 13.246 -7.532 13.449) 20.324 4.325 ( 2.257 -3.622 -8.045) 9.106 8.170 ( -7.353 4.387 -19.614) 21.401 8.767 ( -27.678 -0.744 -4.787) 28.099 9.395 ( -4.972 4.906 0.479) 7.002 9.708 ( -6.596 -6.380 -4.411) 10.181 10.540 ( 18.476 10.244 7.978) 22.582 12.161 ( 9.592 -4.015 7.486) 12.812 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( 15.380 -4.805 1.984) 16.235 2.926 ( 15.621 -10.817 10.012) 21.477 4.101 ( 8.411 -8.015 -9.523) 15.023 8.121 ( -8.079 5.034 -14.027) 16.952 9.031 ( -28.175 -0.349 -3.120) 28.350 9.423 ( -14.862 -23.302 3.599) 27.871 9.767 ( 1.110 20.156 -5.341) 20.881 10.555 ( 16.492 12.662 6.647) 21.829 12.070 ( 12.394 -2.741 5.270) 13.744 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 17.642 -6.099 0.108) 18.667 2.686 ( 17.988 -13.496 5.095) 23.058 3.755 ( 15.560 -12.349 -7.021) 21.069 8.147 ( -8.129 5.112 -7.736) 12.331 9.309 ( -23.310 -9.500 0.919) 25.188 9.341 ( -19.293 -17.705 -0.553) 26.191 9.957 ( 0.974 21.700 -2.141) 21.828 10.596 ( 12.347 11.783 4.278) 17.595 11.947 ( 15.244 0.562 3.012) 15.549 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 19.755 -7.033 0.000) 20.970 2.338 ( 20.310 -14.752 0.000) 25.102 3.338 ( 22.481 -15.969 0.000) 27.576 8.246 ( -7.732 4.679 -0.000) 9.037 9.189 ( -12.223 -26.907 0.000) 29.553 9.617 ( -25.752 0.538 -0.000) 25.758 10.165 ( 0.357 18.350 -0.000) 18.354 10.620 ( 7.347 7.260 -0.000) 10.329 11.818 ( 16.808 5.681 0.000) 17.742 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 0.000 1.623 21.725) 21.785 2.566 ( 0.000 6.829 20.831) 21.922 3.617 ( 0.000 5.169 22.566) 23.150 8.119 ( -0.000 -1.884 -9.769) 9.949 8.341 ( 0.000 17.068 -12.244) 21.006 8.990 ( -0.000 0.071 -29.450) 29.450 10.508 ( -0.000 -9.988 1.141) 10.053 10.694 ( 0.000 5.731 2.122) 6.111 12.584 ( 0.000 -13.278 23.083) 26.630 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( 0.998 1.730 19.212) 19.316 2.875 ( -0.579 7.051 18.793) 20.080 3.908 ( -3.232 4.861 15.431) 16.498 8.024 ( -6.774 -2.337 -9.766) 12.113 8.414 ( -0.083 20.957 -12.924) 24.622 8.667 ( -0.662 0.506 -29.027) 29.039 10.403 ( -3.386 -14.672 1.410) 15.123 10.768 ( 5.337 7.482 2.945) 9.651 12.639 ( 5.108 -16.092 22.041) 27.764 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 3.148 1.340 15.930) 16.293 3.142 ( 1.578 4.290 18.021) 18.592 4.135 ( -5.076 4.040 7.421) 9.856 8.000 ( -12.716 -2.243 -9.406) 15.975 8.374 ( -1.674 1.649 -27.036) 27.138 8.528 ( -0.129 23.369 -11.375) 25.991 10.283 ( -6.005 -19.036 1.305) 20.004 10.803 ( 10.657 8.123 3.444) 13.835 12.618 ( 7.216 -15.845 19.057) 25.813 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 6.037 0.287 12.213) 13.626 3.334 ( 4.725 0.174 17.845) 18.461 4.273 ( -5.083 2.823 0.069) 5.814 8.035 ( -16.079 -1.392 -13.153) 20.820 8.155 ( -5.141 2.233 -18.604) 19.430 8.691 ( -0.076 25.442 -8.559) 26.843 10.137 ( -7.810 -22.733 0.597) 24.045 10.790 ( 15.404 8.838 3.552) 18.111 12.560 ( 7.211 -13.605 14.860) 21.399 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 9.157 -1.318 8.393) 12.492 3.438 ( 7.869 -4.147 17.106) 19.280 4.315 ( -3.584 1.369 -5.314) 6.554 7.939 ( -6.391 2.710 -19.964) 21.136 8.221 ( -20.780 -0.373 -5.373) 21.466 8.904 ( 0.106 26.308 -5.564) 26.890 9.965 ( -9.636 -25.295 -0.378) 27.071 10.743 ( 18.996 10.719 3.409) 22.076 12.488 ( 6.702 -10.784 10.521) 16.489 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( 11.998 -3.104 4.866) 13.314 3.442 ( 10.847 -8.194 14.259) 19.700 4.268 ( -0.719 -0.606 -7.828) 7.884 7.855 ( -6.568 3.922 -14.101) 16.042 8.428 ( -25.097 -0.293 -3.532) 25.346 9.148 ( 0.169 25.665 -2.749) 25.813 9.786 ( -12.075 -26.338 -1.190) 28.999 10.690 ( 20.974 13.585 3.142) 25.186 12.401 ( 7.096 -8.240 6.597) 12.719 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( 14.376 -4.661 1.924) 15.235 3.322 ( 13.460 -11.517 8.042) 19.454 4.147 ( 3.884 -3.660 -6.028) 8.051 7.861 ( -7.237 4.688 -7.245) 11.263 8.691 ( -27.257 0.015 -1.811) 27.317 9.409 ( -0.736 22.113 0.585) 22.133 9.626 ( -14.087 -24.488 -2.335) 28.347 10.652 ( 20.752 15.969 2.322) 26.288 12.287 ( 9.044 -5.940 3.128) 11.264 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 16.275 -5.719 0.000) 17.251 3.061 ( 15.737 -13.411 0.000) 20.676 3.971 ( 9.779 -7.842 0.000) 12.535 7.959 ( -7.690 5.038 -0.000) 9.193 8.994 ( -28.007 0.332 -0.000) 28.009 9.475 ( -16.780 -28.521 0.000) 33.091 9.691 ( 0.511 24.313 -0.000) 24.318 10.630 ( 17.726 15.781 -0.000) 23.733 12.134 ( 12.194 -3.153 0.000) 12.595 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 0.000 1.938 17.444) 17.551 2.987 ( 0.000 5.412 16.499) 17.364 4.037 ( 0.000 0.848 14.933) 14.957 7.899 ( -0.000 -1.530 -9.624) 9.745 8.084 ( 0.000 14.463 -10.381) 17.803 8.340 ( -0.000 0.486 -27.552) 27.556 10.538 ( -0.000 -9.972 1.415) 10.072 10.735 ( 0.000 7.068 1.422) 7.210 13.083 ( 0.000 -13.373 20.714) 24.656 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( 3.318 2.397 14.215) 14.793 3.253 ( -3.676 5.821 14.660) 16.196 4.177 ( -0.658 -0.480 8.801) 8.839 7.808 ( -6.632 -2.177 -9.724) 11.969 8.061 ( -0.017 2.124 -22.852) 22.950 8.170 ( -0.742 18.839 -9.169) 20.965 10.434 ( -3.265 -14.674 1.251) 15.085 10.812 ( 5.335 9.358 1.010) 10.819 13.093 ( 5.139 -17.480 17.715) 25.412 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.246 ( 5.439 1.647 10.442) 11.888 3.509 ( -2.620 4.038 14.244) 15.035 4.235 ( -0.841 -1.358 1.815) 2.417 7.749 ( -8.758 -1.476 -15.167) 17.576 7.907 ( -5.598 1.950 -11.170) 12.646 8.329 ( -0.524 23.279 -6.387) 24.145 10.305 ( -5.480 -19.154 0.634) 19.933 10.844 ( 10.863 10.911 0.525) 15.406 12.991 ( 7.408 -18.521 13.543) 24.110 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 7.869 0.074 6.583) 10.260 3.709 ( 1.144 -0.175 15.139) 15.183 4.211 ( -1.293 -0.899 -5.445) 5.669 7.653 ( -5.949 1.428 -14.023) 15.299 7.964 ( -15.429 0.260 -4.204) 15.994 8.554 ( -0.312 25.917 -3.839) 26.202 10.141 ( -7.262 -23.134 -0.092) 24.247 10.828 ( 16.059 12.545 0.409) 20.382 12.832 ( 7.293 -16.738 8.751) 20.247 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.219 ( 10.365 -1.831 2.993) 10.942 3.787 ( 7.543 -7.276 12.719) 16.480 4.149 ( -2.872 1.701 -8.448) 9.084 7.624 ( -6.032 3.012 -7.386) 10.001 8.139 ( -21.168 -0.129 -1.871) 21.251 8.823 ( 0.035 27.113 -1.710) 27.167 9.954 ( -9.622 -26.196 -0.392) 27.910 10.781 ( 20.028 14.587 0.541) 24.783 12.657 ( 6.482 -13.302 4.047) 15.341 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 12.619 -3.554 0.000) 13.110 3.641 ( 11.368 -11.140 0.000) 15.917 4.143 ( -0.736 0.644 -0.000) 0.978 7.693 ( -6.613 4.059 -0.000) 7.759 8.387 ( -24.936 -0.103 -0.000) 24.936 9.118 ( 0.307 27.155 -0.000) 27.157 9.771 ( -12.801 -28.054 0.000) 30.837 10.722 ( 21.846 16.241 -0.000) 27.222 12.479 ( 6.804 -9.493 0.000) 11.680 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 0.000 2.776 11.503) 11.833 3.297 ( 0.000 4.600 10.853) 11.787 4.295 ( 0.000 -2.450 8.233) 8.590 7.684 ( -0.000 -2.536 -10.764) 11.058 7.817 ( -0.000 2.125 -16.501) 16.637 7.887 ( 0.000 14.124 -6.909) 15.724 10.568 ( -0.000 -9.956 1.180) 10.026 10.758 ( 0.000 6.745 0.652) 6.777 13.483 ( 0.000 -13.581 14.379) 19.778 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 4.810 2.894 7.560) 9.417 3.516 ( -6.351 6.226 8.391) 12.227 4.314 ( 1.541 -4.592 3.663) 6.073 7.543 ( -3.438 -1.803 -12.349) 12.944 7.732 ( -3.725 1.902 -6.755) 7.945 8.019 ( -0.546 19.775 -4.428) 20.272 10.457 ( -2.711 -14.675 0.734) 14.941 10.821 ( 5.372 9.206 -0.002) 10.659 13.408 ( 5.162 -18.201 9.892) 21.349 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 6.450 1.687 3.634) 7.593 3.751 ( -7.264 6.790 6.288) 11.765 4.238 ( 3.846 -6.484 -0.748) 7.576 7.466 ( -4.602 0.019 -7.186) 8.534 7.776 ( -10.171 0.921 -2.501) 10.514 8.236 ( -0.496 23.858 -1.989) 23.946 10.313 ( -4.714 -19.213 0.170) 19.784 10.844 ( 10.987 11.452 -0.188) 15.872 13.202 ( 7.476 -19.595 4.907) 21.539 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( 8.387 -0.050 0.000) 8.387 3.958 ( -7.237 6.578 -0.000) 9.780 4.072 ( 7.177 -8.814 0.000) 11.366 7.491 ( -5.429 1.669 -0.000) 5.679 7.918 ( -16.153 0.237 -0.000) 16.155 8.512 ( -0.240 26.226 -0.000) 26.227 10.139 ( -6.850 -23.264 0.000) 24.251 10.829 ( 16.257 13.511 -0.000) 21.139 12.933 ( 7.311 -17.632 0.000) 19.088 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( 0.000 3.383 4.056) 5.282 3.464 ( -0.000 4.249 3.836) 5.725 4.414 ( -0.000 -4.332 2.588) 5.046 7.436 ( 0.000 -1.726 -7.035) 7.244 7.634 ( 0.000 1.662 -3.084) 3.503 7.781 ( 0.000 14.681 -2.423) 14.880 10.587 ( 0.000 -9.947 0.460) 9.958 10.766 ( -0.000 5.995 0.159) 5.997 13.706 ( 0.000 -13.703 5.147) 14.638 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.466 ( 5.263 2.997 0.000) 6.056 3.613 ( -7.459 6.794 -0.000) 10.089 4.353 ( 2.546 -6.272 0.000) 6.769 7.392 ( -2.377 -1.172 -0.000) 2.650 7.663 ( -5.026 1.475 -0.000) 5.238 7.970 ( -0.516 20.233 -0.000) 20.240 10.465 ( -2.418 -14.674 0.000) 14.872 10.820 ( 5.389 8.859 -0.000) 10.369 13.521 ( 5.170 -18.412 0.000) 19.124 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 0.000 2.586 20.472) 20.634 2.777 ( 0.000 11.485 18.505) 21.779 3.779 ( 0.000 8.608 16.465) 18.580 8.057 ( -0.000 -3.618 -8.986) 9.687 8.846 ( 0.000 26.512 -15.945) 30.937 8.993 ( -0.000 0.167 -29.058) 29.058 10.183 ( -0.000 -18.699 1.119) 18.732 10.801 ( 0.000 0.969 7.367) 7.431 12.249 ( 0.000 -13.104 20.579) 24.397 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 1.279 2.018 18.402) 18.556 3.073 ( 4.425 10.312 16.247) 19.746 4.035 ( -4.996 5.900 9.322) 12.110 7.956 ( -7.091 -3.702 -8.790) 11.885 8.680 ( -1.313 0.666 -28.445) 28.483 8.968 ( 0.769 27.335 -15.048) 31.213 9.984 ( -3.176 -22.202 1.321) 22.466 10.868 ( 5.024 -1.405 10.210) 11.466 12.314 ( 2.908 -9.606 16.817) 19.584 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 4.035 1.218 15.639) 16.197 3.267 ( 9.081 6.938 14.694) 18.615 4.223 ( -7.053 3.317 2.505) 8.187 7.937 ( -13.678 -3.299 -8.384) 16.379 8.406 ( -2.842 1.317 -26.241) 26.427 9.110 ( 1.449 26.905 -11.686) 29.369 9.787 ( -6.025 -24.045 0.736) 24.799 10.892 ( 8.781 -2.328 12.008) 15.058 12.350 ( 4.552 -5.434 12.275) 14.174 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 7.826 0.388 12.015) 14.344 3.358 ( 12.037 2.432 13.504) 18.253 4.319 ( -5.963 1.041 -2.682) 6.621 7.994 ( -18.925 -2.206 -9.621) 21.344 8.197 ( -5.020 1.539 -20.491) 21.153 9.261 ( 1.499 18.166 -5.831) 19.138 9.612 ( -7.891 -17.237 -2.484) 19.120 10.896 ( 11.107 -1.093 12.232) 16.558 12.366 ( 6.142 -1.715 8.560) 10.674 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( 0.000 1.468 18.113) 18.173 3.156 ( 0.000 9.286 15.043) 17.679 4.072 ( 0.000 2.242 9.794) 10.047 7.850 ( -0.000 -2.733 -9.337) 9.729 8.354 ( -0.000 0.785 -26.773) 26.785 8.529 ( 0.000 24.257 -11.786) 26.969 10.212 ( -0.000 -18.747 1.425) 18.801 10.924 ( 0.000 8.196 3.559) 8.935 12.703 ( 0.000 -18.263 19.115) 26.437 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.180 ( 3.319 1.327 15.395) 15.804 3.406 ( 1.567 7.831 13.312) 15.523 4.176 ( -2.750 0.245 3.416) 4.393 7.753 ( -6.917 -2.684 -9.641) 12.165 8.096 ( -1.225 1.360 -22.015) 22.091 8.696 ( 0.224 26.628 -9.067) 28.130 10.013 ( -2.913 -22.394 1.208) 22.615 11.028 ( 5.490 7.997 4.207) 10.573 12.675 ( 2.681 -17.150 14.711) 22.753 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 7.423 1.199 11.253) 13.534 3.584 ( 4.843 3.035 13.527) 14.684 4.218 ( -4.412 -0.319 -2.795) 5.232 7.716 ( -11.524 -1.441 -12.438) 17.017 7.940 ( -4.834 1.142 -12.897) 13.821 8.915 ( 0.573 27.768 -5.894) 28.392 9.799 ( -4.983 -25.199 0.373) 25.690 11.077 ( 10.325 7.741 4.832) 13.779 12.604 ( 3.542 -13.119 9.821) 16.766 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( 11.417 0.561 6.738) 13.269 3.659 ( 8.314 -3.446 12.880) 15.712 4.211 ( -4.144 0.399 -6.744) 7.926 7.685 ( -9.421 1.381 -13.145) 16.232 7.959 ( -14.420 -0.582 -4.394) 15.086 9.164 ( 1.013 26.242 -2.696) 26.399 9.573 ( -6.880 -25.666 -1.174) 26.598 11.084 ( 13.506 7.688 4.880) 16.289 12.530 ( 4.421 -7.270 5.566) 10.167 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 14.625 -0.500 2.836) 14.905 3.597 ( 10.925 -8.927 7.546) 16.000 4.177 ( -1.105 0.459 -5.247) 5.381 7.690 ( -8.270 2.901 -7.204) 11.345 8.123 ( -21.678 -1.047 -1.663) 21.767 9.310 ( -7.605 -22.211 2.492) 23.609 9.465 ( -0.557 20.762 -4.719) 21.299 11.057 ( 14.377 7.014 3.459) 16.367 12.467 ( 7.025 -0.779 2.448) 7.480 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 16.939 -1.493 0.000) 17.005 3.388 ( 13.191 -11.090 0.000) 17.234 4.125 ( 3.979 -2.000 0.000) 4.453 7.779 ( -8.340 3.559 -0.000) 9.068 8.373 ( -26.059 -0.851 -0.000) 26.073 9.130 ( -12.644 -28.416 0.000) 31.102 9.715 ( 1.311 25.079 -0.000) 25.113 10.991 ( 12.987 4.783 0.000) 13.840 12.403 ( 11.651 5.285 0.000) 12.794 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( 0.000 2.550 12.862) 13.112 3.441 ( -0.000 7.966 10.089) 12.855 4.228 ( -0.000 -3.204 4.387) 5.433 7.626 ( 0.000 -2.496 -11.293) 11.565 7.861 ( 0.000 1.739 -15.234) 15.333 8.325 ( 0.000 23.999 -6.442) 24.848 10.242 ( 0.000 -18.751 1.191) 18.789 10.968 ( -0.000 11.263 0.613) 11.279 13.076 ( 0.000 -21.124 13.556) 25.100 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 6.950 3.062 8.543) 11.430 3.662 ( -4.273 6.591 9.124) 12.040 4.203 ( 0.183 -4.956 -0.519) 4.987 7.505 ( -5.055 -1.491 -11.031) 12.225 7.768 ( -3.187 1.271 -7.480) 8.229 8.555 ( 0.131 26.968 -3.782) 27.233 10.035 ( -2.260 -22.476 0.718) 22.601 11.077 ( 5.734 12.587 0.685) 13.848 12.944 ( 2.533 -21.158 8.675) 23.007 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 10.362 2.379 3.895) 11.323 3.864 ( -1.756 2.136 10.837) 11.184 4.104 ( 0.014 -4.107 -6.919) 8.047 7.467 ( -7.488 0.222 -6.717) 10.062 7.790 ( -9.029 0.281 -2.662) 9.418 8.833 ( 0.515 28.312 -1.643) 28.364 9.804 ( -3.964 -25.609 0.093) 25.915 11.135 ( 11.027 12.903 0.949) 16.999 12.763 ( 3.014 -17.040 3.829) 17.723 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.366 ( 12.838 0.916 0.000) 12.870 3.862 ( 8.059 -9.796 0.000) 12.685 4.079 ( -4.790 4.276 -0.000) 6.421 7.529 ( -8.242 1.822 -0.000) 8.441 7.912 ( -15.649 -0.575 -0.000) 15.660 9.135 ( 0.904 28.282 -0.000) 28.296 9.559 ( -6.166 -27.788 0.000) 28.464 11.135 ( 14.325 11.114 -0.000) 18.131 12.596 ( 3.758 -9.434 0.000) 10.155 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.548 ( 0.000 4.272 4.785) 6.414 3.597 ( -0.000 7.383 3.614) 8.221 4.285 ( -0.000 -6.881 1.057) 6.962 7.396 ( 0.000 -1.697 -6.464) 6.683 7.672 ( 0.000 1.589 -3.400) 3.752 8.233 ( -0.000 24.588 -1.955) 24.665 10.262 ( 0.000 -18.751 0.463) 18.756 10.969 ( -0.000 11.889 -0.162) 11.890 13.288 ( 0.000 -22.285 4.911) 22.820 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 8.805 4.086 0.000) 9.707 3.776 ( -8.439 7.506 -0.000) 11.294 4.187 ( 2.735 -8.319 0.000) 8.757 7.367 ( -4.116 -0.910 -0.000) 4.215 7.692 ( -4.252 1.060 -0.000) 4.382 8.515 ( 0.168 27.283 -0.000) 27.283 10.044 ( -1.938 -22.500 0.000) 22.584 11.081 ( 5.799 13.778 -0.000) 14.948 13.044 ( 2.491 -22.302 0.000) 22.441 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( -0.000 0.259 14.179) 14.181 3.641 ( -0.000 9.623 9.085) 13.234 4.158 ( 0.000 -3.066 -0.676) 3.139 7.574 ( 0.000 -2.161 -10.292) 10.517 7.893 ( 0.000 1.149 -15.098) 15.142 8.922 ( -0.000 28.300 -6.081) 28.946 9.743 ( 0.000 -25.253 1.153) 25.279 11.194 ( 0.000 6.272 5.437) 8.300 12.644 ( -0.000 -13.869 9.342) 16.722 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.490 ( 5.331 -0.128 10.735) 11.986 3.806 ( 4.406 5.874 7.770) 10.691 4.106 ( -4.047 -3.255 -4.934) 7.163 7.479 ( -6.052 -0.832 -9.569) 11.352 7.788 ( -2.853 0.471 -8.076) 8.579 9.185 ( 0.659 28.008 -3.306) 28.210 9.471 ( -2.270 -26.882 0.439) 26.982 11.285 ( 4.443 2.492 6.153) 7.988 12.599 ( 1.597 -5.463 4.468) 7.236 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.623 ( 0.000 1.966 6.617) 6.903 3.783 ( -0.000 8.957 3.318) 9.552 4.119 ( -0.000 -7.722 -1.918) 7.957 7.366 ( 0.000 -0.929 -5.939) 6.011 7.700 ( 0.000 0.802 -3.535) 3.624 8.840 ( -0.000 28.560 -1.619) 28.606 9.762 ( 0.000 -25.315 0.452) 25.319 11.261 ( 0.000 12.077 1.117) 12.129 12.796 ( -0.000 -18.429 3.684) 18.794 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.624 ( 8.949 1.903 0.000) 9.149 3.946 ( -6.077 7.619 -0.000) 9.746 3.989 ( 3.008 -9.167 0.000) 9.648 7.356 ( -5.220 -0.059 -0.000) 5.221 7.707 ( -3.758 0.189 -0.000) 3.763 9.151 ( 0.385 28.554 -0.000) 28.557 9.477 ( -1.600 -27.480 0.000) 27.527 11.351 ( 4.811 6.492 -0.000) 8.080 12.652 ( 1.252 -8.213 0.000) 8.307 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30375 10.0 746.308 746.308 746.308 -0.000 0.000 0.000 3/30375 20.0 743.626 743.626 743.626 -0.000 0.000 0.000 3/30375 30.0 422.127 422.127 422.127 -0.000 0.000 0.000 3/30375 40.0 263.843 263.843 263.843 -0.000 0.000 0.000 3/30375 50.0 186.398 186.398 186.398 -0.000 0.000 0.000 3/30375 60.0 139.316 139.316 139.316 -0.000 0.000 0.000 3/30375 70.0 106.936 106.936 106.936 -0.000 0.000 0.000 3/30375 80.0 83.905 83.905 83.905 -0.000 0.000 0.000 3/30375 90.0 67.388 67.388 67.388 -0.000 0.000 0.000 3/30375 100.0 55.420 55.420 55.420 -0.000 0.000 0.000 3/30375 110.0 46.607 46.607 46.607 -0.000 0.000 0.000 3/30375 120.0 39.990 39.990 39.990 -0.000 0.000 0.000 3/30375 130.0 34.918 34.918 34.918 -0.000 0.000 0.000 3/30375 140.0 30.950 30.950 30.950 -0.000 0.000 0.000 3/30375 150.0 27.786 27.786 27.786 -0.000 0.000 0.000 3/30375 160.0 25.217 25.217 25.217 -0.000 0.000 0.000 3/30375 170.0 23.096 23.096 23.096 -0.000 0.000 0.000 3/30375 180.0 21.321 21.321 21.321 -0.000 0.000 0.000 3/30375 190.0 19.814 19.814 19.814 -0.000 0.000 0.000 3/30375 200.0 18.521 18.521 18.521 -0.000 0.000 0.000 3/30375 210.0 17.398 17.398 17.398 -0.000 0.000 0.000 3/30375 220.0 16.414 16.414 16.414 -0.000 0.000 0.000 3/30375 230.0 15.545 15.545 15.545 -0.000 0.000 0.000 3/30375 240.0 14.771 14.771 14.771 -0.000 0.000 0.000 3/30375 250.0 14.077 14.077 14.077 -0.000 0.000 0.000 3/30375 260.0 13.452 13.452 13.452 -0.000 0.000 0.000 3/30375 270.0 12.884 12.884 12.884 -0.000 0.000 0.000 3/30375 280.0 12.367 12.367 12.367 -0.000 0.000 0.000 3/30375 290.0 11.893 11.893 11.893 -0.000 0.000 0.000 3/30375 300.0 11.457 11.457 11.457 -0.000 0.000 0.000 3/30375 310.0 11.054 11.054 11.054 -0.000 0.000 0.000 3/30375 320.0 10.681 10.681 10.681 -0.000 0.000 0.000 3/30375 330.0 10.335 10.335 10.335 -0.000 0.000 0.000 3/30375 340.0 10.011 10.011 10.011 -0.000 0.000 0.000 3/30375 350.0 9.709 9.709 9.709 -0.000 0.000 0.000 3/30375 360.0 9.426 9.426 9.426 -0.000 0.000 0.000 3/30375 370.0 9.160 9.160 9.160 -0.000 0.000 0.000 3/30375 380.0 8.910 8.910 8.910 -0.000 0.000 0.000 3/30375 390.0 8.674 8.674 8.674 -0.000 0.000 0.000 3/30375 400.0 8.451 8.451 8.451 -0.000 0.000 0.000 3/30375 410.0 8.240 8.240 8.240 -0.000 0.000 0.000 3/30375 420.0 8.039 8.039 8.039 -0.000 0.000 0.000 3/30375 430.0 7.849 7.849 7.849 -0.000 0.000 0.000 3/30375 440.0 7.668 7.668 7.668 -0.000 0.000 0.000 3/30375 450.0 7.496 7.496 7.496 -0.000 0.000 0.000 3/30375 460.0 7.331 7.331 7.331 -0.000 0.000 0.000 3/30375 470.0 7.174 7.174 7.174 -0.000 0.000 0.000 3/30375 480.0 7.024 7.024 7.024 -0.000 0.000 0.000 3/30375 490.0 6.880 6.880 6.880 -0.000 0.000 0.000 3/30375 500.0 6.743 6.743 6.743 -0.000 0.000 0.000 3/30375 510.0 6.611 6.611 6.611 -0.000 0.000 0.000 3/30375 520.0 6.484 6.484 6.484 -0.000 0.000 0.000 3/30375 530.0 6.362 6.362 6.362 -0.000 0.000 0.000 3/30375 540.0 6.245 6.245 6.245 -0.000 0.000 0.000 3/30375 550.0 6.132 6.132 6.132 -0.000 0.000 0.000 3/30375 560.0 6.024 6.024 6.024 -0.000 0.000 0.000 3/30375 570.0 5.919 5.919 5.919 -0.000 0.000 0.000 3/30375 580.0 5.818 5.818 5.818 -0.000 0.000 0.000 3/30375 590.0 5.721 5.721 5.721 -0.000 0.000 0.000 3/30375 600.0 5.627 5.627 5.627 -0.000 0.000 0.000 3/30375 610.0 5.536 5.536 5.536 -0.000 0.000 0.000 3/30375 620.0 5.447 5.447 5.447 -0.000 0.000 0.000 3/30375 630.0 5.362 5.362 5.362 -0.000 0.000 0.000 3/30375 640.0 5.280 5.280 5.280 -0.000 0.000 0.000 3/30375 650.0 5.200 5.200 5.200 -0.000 0.000 0.000 3/30375 660.0 5.122 5.122 5.122 -0.000 0.000 0.000 3/30375 670.0 5.047 5.047 5.047 -0.000 0.000 0.000 3/30375 680.0 4.974 4.974 4.974 -0.000 0.000 0.000 3/30375 690.0 4.904 4.904 4.904 -0.000 0.000 0.000 3/30375 700.0 4.835 4.835 4.835 -0.000 0.000 0.000 3/30375 710.0 4.768 4.768 4.768 -0.000 0.000 0.000 3/30375 720.0 4.703 4.703 4.703 -0.000 0.000 0.000 3/30375 730.0 4.640 4.640 4.640 -0.000 0.000 0.000 3/30375 740.0 4.579 4.579 4.579 -0.000 0.000 0.000 3/30375 750.0 4.519 4.519 4.519 -0.000 0.000 0.000 3/30375 760.0 4.461 4.461 4.461 -0.000 0.000 0.000 3/30375 770.0 4.404 4.404 4.404 -0.000 0.000 0.000 3/30375 780.0 4.349 4.349 4.349 -0.000 0.000 0.000 3/30375 790.0 4.295 4.295 4.295 -0.000 0.000 0.000 3/30375 800.0 4.242 4.242 4.242 -0.000 0.000 0.000 3/30375 810.0 4.191 4.191 4.191 -0.000 0.000 0.000 3/30375 820.0 4.141 4.141 4.141 -0.000 0.000 0.000 3/30375 830.0 4.092 4.092 4.092 -0.000 0.000 0.000 3/30375 840.0 4.045 4.045 4.045 -0.000 0.000 0.000 3/30375 850.0 3.998 3.998 3.998 -0.000 0.000 0.000 3/30375 860.0 3.953 3.953 3.953 -0.000 0.000 0.000 3/30375 870.0 3.908 3.908 3.908 -0.000 0.000 0.000 3/30375 880.0 3.865 3.865 3.865 -0.000 0.000 0.000 3/30375 890.0 3.823 3.823 3.823 -0.000 0.000 0.000 3/30375 900.0 3.781 3.781 3.781 -0.000 0.000 0.000 3/30375 910.0 3.740 3.740 3.740 -0.000 0.000 0.000 3/30375 920.0 3.701 3.701 3.701 -0.000 0.000 0.000 3/30375 930.0 3.662 3.662 3.662 -0.000 0.000 0.000 3/30375 940.0 3.624 3.624 3.624 -0.000 0.000 0.000 3/30375 950.0 3.587 3.587 3.587 -0.000 0.000 0.000 3/30375 960.0 3.550 3.550 3.550 -0.000 0.000 0.000 3/30375 970.0 3.514 3.514 3.514 -0.000 0.000 0.000 3/30375 980.0 3.479 3.479 3.479 -0.000 0.000 0.000 3/30375 990.0 3.445 3.445 3.445 -0.000 0.000 0.000 3/30375 1000.0 3.411 3.411 3.411 -0.000 0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:06:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|