----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:44:33]------------------------- Compiled with OpenMP support (max 32 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 2.825949785000000 2.825949785000000 b 2.825949785000000 0.000000000000000 2.825949785000000 c 2.825949785000000 2.825949785000000 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.651899570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.651899570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.651899570000000 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 10 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 3 11 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 3 12 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.303799140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.303799140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.303799140000001 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 66 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 3 67 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 3 68 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 3 69 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 70 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 3 71 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 3 72 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 3 73 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 3 74 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 3 75 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 3 76 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 3 77 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 3 78 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 3 79 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 3 80 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 3 81 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 3 82 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 3 83 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 3 84 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 3 85 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 3 86 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 3 87 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 3 88 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 3 89 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 3 90 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 3 91 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 3 92 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 3 93 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 3 94 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 3 95 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 3 96 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9723729 0.0000000 0.0000000 0.0000000 3.9723729 0.0000000 0.0000000 0.0000000 3.9723729 -------------------------- Born effective charges -------------------------- 1 Li 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 2 Li 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 3 S -1.8637219 0.0000000 0.0000000 0.0000000 -1.8637219 0.0000000 0.0000000 0.0000000 -1.8637219 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.018 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.022 --------------------------------- 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 18:44:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:38]------------------------- Compiled with OpenMP support (max 32 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 2.825949785000000 2.825949785000000 b 2.825949785000000 0.000000000000000 2.825949785000000 c 2.825949785000000 2.825949785000000 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.303799140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.303799140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.303799140000001 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 65 66 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 65 67 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 65 68 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 65 69 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 65 70 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 65 71 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 65 72 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 65 73 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 65 74 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 65 75 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 65 76 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 65 77 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 65 78 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 65 79 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 65 80 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 65 81 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 65 82 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 65 83 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 65 84 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 65 85 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 65 86 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 65 87 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 65 88 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 65 89 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 65 90 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 65 91 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 65 92 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 65 93 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 65 94 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 65 95 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 65 96 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9723729 0.0000000 0.0000000 0.0000000 3.9723729 0.0000000 0.0000000 0.0000000 3.9723729 -------------------------- Born effective charges -------------------------- 1 Li 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 2 Li 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 3 S -1.8637219 0.0000000 0.0000000 0.0000000 -1.8637219 0.0000000 0.0000000 0.0000000 -1.8637219 ---------------------------------------------------------------------------- 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: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:44:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:40]------------------------- Compiled with OpenMP support (max 32 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 2.825949785000000 2.825949785000000 b 2.825949785000000 0.000000000000000 2.825949785000000 c 2.825949785000000 2.825949785000000 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.303799140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.303799140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.303799140000001 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 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 65 66 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 65 67 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 65 68 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 65 69 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 65 70 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 65 71 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 65 72 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 65 73 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 65 74 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 65 75 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 65 76 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 65 77 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 65 78 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 65 79 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 65 80 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 65 81 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 65 82 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 65 83 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 65 84 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 65 85 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 65 86 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 65 87 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 65 88 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 65 89 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 65 90 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 65 91 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 65 92 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 65 93 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 65 94 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 65 95 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 65 96 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9723729 0.0000000 0.0000000 0.0000000 3.9723729 0.0000000 0.0000000 0.0000000 3.9723729 -------------------------- Born effective charges -------------------------- 1 Li 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 2 Li 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 0.0000000 0.0000000 0.0000000 0.9318610 3 S -1.8637219 0.0000000 0.0000000 0.0000000 -1.8637219 0.0000000 0.0000000 0.0000000 -1.8637219 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) 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: 1.17, 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 1.65e-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 10.167 ( 0.000 0.000 0.000) 0.000 10.167 ( 0.000 0.000 0.000) 0.000 10.167 ( 0.000 0.000 0.000) 0.000 11.609 ( 0.000 0.000 0.000) 0.000 11.609 ( 0.000 0.000 0.000) 0.000 11.609 ( 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -25.132 25.132 25.132) 43.530 0.908 ( -25.132 25.132 25.132) 43.530 1.449 ( -40.617 40.617 40.617) 70.351 10.189 ( -1.131 1.131 1.131) 1.960 10.189 ( -1.131 1.131 1.131) 1.960 11.576 ( 1.805 -1.805 -1.805) 3.126 11.576 ( 1.805 -1.805 -1.805) 3.126 11.582 ( 1.498 -1.498 -1.498) 2.594 13.794 ( 3.083 -3.083 -3.083) 5.340 ======================= 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -22.957 22.957 22.957) 39.762 1.762 ( -22.957 22.957 22.957) 39.762 2.863 ( -39.150 39.150 39.150) 67.809 10.238 ( -1.470 1.470 1.470) 2.546 10.238 ( -1.470 1.470 1.470) 2.546 11.487 ( 3.097 -3.097 -3.097) 5.364 11.487 ( 3.097 -3.097 -3.097) 5.364 11.503 ( 3.014 -3.014 -3.014) 5.221 13.637 ( 5.651 -5.651 -5.651) 9.788 ======================= 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( -19.831 19.831 19.831) 34.348 2.521 ( -19.831 19.831 19.831) 34.348 4.209 ( -36.762 36.762 36.762) 63.674 10.282 ( -0.966 0.966 0.966) 1.673 10.282 ( -0.966 0.966 0.966) 1.673 11.360 ( 5.237 -5.237 -5.237) 9.071 11.365 ( 3.729 -3.729 -3.729) 6.458 11.365 ( 3.729 -3.729 -3.729) 6.458 13.413 ( 6.695 -6.695 -6.695) 11.596 ======================= 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( -16.139 16.139 16.139) 27.953 3.159 ( -16.139 16.139 16.139) 27.953 5.450 ( -33.054 33.054 33.054) 57.251 10.305 ( -0.382 0.382 0.382) 0.662 10.305 ( -0.382 0.382 0.382) 0.662 11.123 ( 8.151 -8.151 -8.151) 14.118 11.228 ( 3.992 -3.992 -3.992) 6.915 11.228 ( 3.992 -3.992 -3.992) 6.915 13.187 ( 5.802 -5.802 -5.802) 10.050 ======================= 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.659 ( -12.033 12.033 12.033) 20.842 3.659 ( -12.033 12.033 12.033) 20.842 6.521 ( -26.980 26.980 26.980) 46.732 10.318 ( -0.510 0.510 0.510) 0.883 10.318 ( -0.510 0.510 0.510) 0.883 10.805 ( 9.262 -9.262 -9.262) 16.043 11.083 ( 4.175 -4.175 -4.175) 7.231 11.083 ( 4.175 -4.175 -4.175) 7.231 13.008 ( 4.414 -4.414 -4.414) 7.646 ======================= 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.006 ( -7.492 7.492 7.492) 12.976 4.006 ( -7.492 7.492 7.492) 12.976 7.318 ( -17.502 17.502 17.502) 30.314 10.349 ( -1.221 1.221 1.221) 2.114 10.349 ( -1.221 1.221 1.221) 2.114 10.516 ( 6.430 -6.430 -6.430) 11.138 10.937 ( 3.944 -3.944 -3.944) 6.832 10.937 ( 3.944 -3.944 -3.944) 6.832 12.869 ( 3.391 -3.391 -3.391) 5.873 ======================= 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 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.184 ( -2.552 2.552 2.552) 4.420 4.184 ( -2.552 2.552 2.552) 4.420 7.732 ( -5.813 5.813 5.813) 10.068 10.371 ( 1.867 -1.867 -1.867) 3.234 10.394 ( -0.989 0.989 0.989) 1.712 10.394 ( -0.989 0.989 0.989) 1.712 10.824 ( 1.992 -1.992 -1.992) 3.450 10.824 ( 1.992 -1.992 -1.992) 3.450 12.779 ( 1.466 -1.466 -1.466) 2.539 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 -0.000 44.185) 44.185 1.053 ( 0.000 -0.000 44.185) 44.185 1.667 ( 0.000 -0.000 69.489) 69.489 10.108 ( -0.000 0.000 -5.009) 5.009 10.108 ( -0.000 0.000 -5.009) 5.009 11.469 ( -0.000 0.000 -11.733) 11.733 11.625 ( 0.000 -0.000 1.363) 1.363 11.625 ( 0.000 -0.000 1.363) 1.363 13.893 ( 0.000 -0.000 3.651) 3.651 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -11.594 11.594 38.484) 41.832 1.729 ( -12.045 12.045 39.352) 42.881 2.723 ( -20.434 20.434 59.721) 66.345 10.066 ( -2.593 2.593 -7.707) 8.535 10.154 ( -7.884 7.884 -6.835) 13.078 11.305 ( -0.588 0.588 -17.183) 17.203 11.606 ( 3.205 -3.205 2.195) 5.036 11.614 ( 2.660 -2.660 2.288) 4.403 13.824 ( 8.918 -8.918 4.916) 13.537 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( -13.434 13.434 32.097) 37.298 2.468 ( -12.783 12.783 34.646) 39.079 3.939 ( -27.340 27.340 48.856) 62.304 10.039 ( -4.277 4.277 -10.805) 12.383 10.262 ( -7.539 7.539 -7.031) 12.772 11.100 ( -1.844 1.844 -21.870) 22.025 11.527 ( 6.251 -6.251 3.091) 9.365 11.561 ( 4.719 -4.719 3.772) 7.666 13.627 ( 12.057 -12.057 4.868) 17.732 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -11.929 11.929 26.804) 31.671 3.127 ( -10.311 10.311 30.485) 33.792 5.132 ( -29.025 29.025 39.642) 57.065 10.009 ( -5.427 5.427 -13.598) 15.614 10.321 ( -5.228 5.228 -9.233) 11.829 10.890 ( -4.048 4.048 -24.825) 25.476 11.377 ( 10.349 -10.349 4.611) 15.344 11.484 ( 6.392 -6.392 5.385) 10.522 13.397 ( 12.110 -12.110 5.462) 17.976 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.620 ( -8.843 8.843 22.146) 25.434 3.665 ( -6.747 6.747 26.253) 27.933 6.215 ( -26.926 26.926 30.494) 48.784 9.981 ( -6.835 6.835 -15.186) 18.002 10.277 ( -3.557 3.557 -15.973) 16.747 10.720 ( -6.446 6.446 -24.821) 26.442 11.163 ( 14.029 -14.029 9.470) 21.984 11.385 ( 7.949 -7.949 6.575) 13.023 13.199 ( 10.572 -10.572 6.457) 16.286 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.016 ( -4.714 4.714 17.525) 18.750 4.060 ( -2.609 2.609 21.809) 22.119 7.082 ( -20.608 20.608 19.728) 35.193 9.985 ( -8.874 8.874 -15.139) 19.664 10.134 ( -4.161 4.161 -22.060) 22.831 10.594 ( -6.912 6.912 -24.091) 25.998 10.987 ( 13.372 -13.372 17.160) 25.536 11.263 ( 9.311 -9.311 7.181) 14.999 13.047 ( 9.199 -9.199 7.146) 14.842 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.249 ( 0.111 -0.111 12.462) 12.463 4.297 ( 2.053 -2.053 17.167) 17.411 7.615 ( -10.539 10.539 7.286) 16.589 9.984 ( -6.626 6.626 -24.297) 26.041 10.050 ( -11.032 11.032 -13.652) 20.731 10.491 ( -5.643 5.643 -17.039) 18.816 10.941 ( 8.614 -8.614 17.909) 21.659 11.120 ( 9.963 -9.963 7.428) 15.928 12.938 ( 7.612 -7.612 8.602) 13.780 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( 5.131 -5.131 6.987) 10.073 4.364 ( 7.152 -7.152 12.384) 15.989 7.747 ( 0.586 -0.586 -4.611) 4.685 9.876 ( -9.264 9.264 -25.672) 28.822 10.180 ( -12.165 12.165 -11.134) 20.493 10.474 ( -4.429 4.429 -6.192) 8.808 10.978 ( 9.228 -9.228 7.393) 14.998 10.985 ( 3.810 -3.810 14.115) 15.108 12.905 ( 4.934 -4.934 11.270) 13.256 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.174 ( 9.906 -9.906 1.596) 14.100 4.251 ( 12.346 -12.346 7.621) 19.051 7.477 ( 12.219 -12.219 -15.486) 23.204 9.825 ( -11.471 11.471 -24.266) 29.189 10.348 ( -10.967 10.967 -7.167) 17.086 10.554 ( -4.708 4.708 2.008) 6.954 10.870 ( 6.409 -6.409 6.083) 10.916 11.090 ( 0.051 -0.051 11.198) 11.198 12.964 ( 2.475 -2.475 12.860) 13.327 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.878 ( 14.290 -14.290 -3.150) 20.453 3.965 ( 17.222 -17.222 3.196) 24.565 6.821 ( 23.213 -23.213 -23.535) 40.393 9.837 ( -12.098 12.098 -21.386) 27.387 10.507 ( -5.029 5.029 0.704) 7.147 10.748 ( -7.578 7.578 5.478) 12.036 10.832 ( -0.377 0.377 0.439) 0.691 11.237 ( -1.276 1.276 10.884) 11.032 13.076 ( 0.864 -0.864 12.446) 12.506 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 18.380 -18.380 -6.808) 26.870 3.520 ( 21.613 -21.613 -0.632) 30.572 5.868 ( 31.580 -31.580 -26.644) 52.005 9.880 ( -11.252 11.252 -18.391) 24.320 10.573 ( 4.077 -4.077 8.572) 10.331 10.915 ( -9.229 9.229 -6.127) 14.419 11.003 ( -8.761 8.761 3.453) 12.862 11.399 ( -0.827 0.827 11.834) 11.892 13.220 ( -1.237 1.237 11.490) 11.622 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 22.363 -22.363 -8.801) 32.828 2.937 ( 25.560 -25.560 -3.639) 36.330 4.738 ( 37.817 -37.817 -24.864) 58.979 9.928 ( -9.513 9.513 -15.186) 20.288 10.535 ( 6.731 -6.731 7.212) 11.942 11.092 ( -10.611 10.611 -4.646) 15.708 11.222 ( -7.644 7.644 0.847) 10.844 11.538 ( 0.412 -0.412 10.141) 10.158 13.408 ( -3.709 3.709 10.253) 11.516 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 26.303 -26.303 -7.809) 38.009 2.239 ( 28.966 -28.966 -4.832) 41.249 3.526 ( 43.164 -43.164 -17.541) 63.514 9.974 ( -7.231 7.231 -10.067) 14.350 10.436 ( 6.783 -6.783 3.427) 10.187 11.288 ( -8.945 8.945 -1.816) 12.780 11.389 ( -5.998 5.998 0.343) 8.490 11.611 ( 1.073 -1.073 5.422) 5.630 13.615 ( -4.625 4.625 6.947) 9.542 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 29.559 -29.559 0.000) 41.803 1.488 ( 31.108 -31.108 0.000) 43.993 2.333 ( 47.589 -47.589 0.000) 67.302 10.050 ( -4.856 4.856 0.000) 6.867 10.308 ( 5.511 -5.511 0.000) 7.793 11.459 ( -6.269 6.269 0.000) 8.865 11.512 ( -4.117 4.117 0.000) 5.822 11.621 ( 0.703 -0.703 0.000) 0.995 13.761 ( -3.676 3.676 0.000) 5.198 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 0.000 -0.000 42.223) 42.223 2.075 ( 0.000 -0.000 42.223) 42.223 3.251 ( 0.000 -0.000 64.178) 64.178 9.933 ( -0.000 0.000 -9.714) 9.714 9.933 ( -0.000 0.000 -9.714) 9.714 11.065 ( -0.000 0.000 -22.268) 22.268 11.672 ( 0.000 -0.000 2.534) 2.534 11.672 ( 0.000 -0.000 2.534) 2.534 14.021 ( 0.000 -0.000 7.229) 7.229 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -5.748 5.748 38.817) 39.659 2.668 ( -7.912 7.912 39.570) 41.121 4.115 ( -11.188 11.188 56.833) 58.994 9.830 ( -2.009 2.009 -12.175) 12.502 9.914 ( -8.353 8.353 -12.975) 17.548 10.782 ( -0.676 0.676 -26.676) 26.693 11.675 ( 2.620 -2.620 3.492) 5.092 11.681 ( 2.033 -2.033 3.310) 4.384 13.997 ( 9.587 -9.587 9.410) 16.504 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( -7.125 7.125 33.993) 35.455 3.322 ( -8.362 8.362 36.817) 38.670 5.073 ( -17.960 17.960 45.968) 52.518 9.736 ( -3.497 3.497 -14.687) 15.497 9.962 ( -9.686 9.686 -16.927) 21.775 10.479 ( -2.447 2.447 -30.174) 30.371 11.632 ( 5.424 -5.424 5.343) 9.348 11.658 ( 3.664 -3.664 4.328) 6.751 13.831 ( 14.209 -14.209 11.524) 23.165 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.754 ( -5.921 5.921 29.365) 30.536 3.903 ( -4.953 4.953 34.282) 34.990 6.016 ( -21.179 21.179 34.312) 45.546 9.652 ( -5.111 5.111 -16.418) 17.939 9.929 ( -5.993 5.993 -21.679) 23.277 10.217 ( -6.852 6.852 -31.096) 32.570 11.547 ( 8.484 -8.484 8.311) 14.596 11.609 ( 5.249 -5.249 5.081) 8.995 13.626 ( 14.875 -14.875 12.781) 24.614 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( -2.908 2.908 24.839) 25.177 4.353 ( -0.350 0.350 31.218) 31.222 6.842 ( -19.745 19.745 21.983) 35.539 9.602 ( -7.434 7.434 -16.709) 19.742 9.742 ( -3.936 3.936 -27.246) 27.809 10.081 ( -10.000 10.000 -26.748) 30.256 11.440 ( 10.107 -10.107 11.352) 18.253 11.528 ( 6.878 -6.878 5.338) 11.095 13.442 ( 13.546 -13.546 13.024) 23.165 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.464 ( 1.486 -1.486 19.849) 19.960 4.650 ( 4.553 -4.553 27.410) 28.157 7.422 ( -13.293 13.293 8.577) 20.663 9.521 ( -5.833 5.833 -28.620) 29.785 9.620 ( -10.364 10.364 -15.467) 21.308 10.052 ( -11.114 11.114 -19.795) 25.276 11.346 ( 9.502 -9.502 11.877) 17.934 11.412 ( 8.213 -8.213 5.322) 12.776 13.300 ( 11.467 -11.467 13.407) 21.041 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.571 ( 6.553 -6.553 14.219) 16.973 4.780 ( 9.657 -9.657 22.867) 26.635 7.653 ( -4.062 4.062 -4.090) 7.052 9.358 ( -8.236 8.236 -26.681) 29.112 9.728 ( -13.050 13.050 -13.177) 22.677 10.143 ( -12.083 12.083 -11.864) 20.803 11.273 ( 7.333 -7.333 9.692) 14.195 11.273 ( 8.750 -8.750 5.411) 13.506 13.227 ( 8.595 -8.595 14.676) 19.056 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.491 ( 11.437 -11.437 8.447) 18.248 4.732 ( 14.800 -14.800 17.769) 27.456 7.521 ( 6.133 -6.133 -14.026) 16.491 9.291 ( -10.464 10.464 -21.997) 26.511 9.918 ( -14.615 14.615 -10.434) 23.153 10.319 ( -11.507 11.507 -6.266) 17.438 11.135 ( 8.308 -8.308 5.623) 13.025 11.245 ( 3.288 -3.288 7.810) 9.089 13.237 ( 5.759 -5.759 15.063) 17.124 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.238 ( 15.676 -15.676 3.294) 22.413 4.504 ( 19.585 -19.585 12.550) 30.407 7.043 ( 17.003 -17.003 -19.753) 31.119 9.324 ( -11.642 11.642 -17.149) 23.773 10.162 ( -14.869 14.869 -7.384) 22.286 10.534 ( -11.220 11.220 -2.593) 16.078 11.016 ( 7.305 -7.305 5.381) 11.649 11.313 ( -1.226 1.226 7.623) 7.818 13.293 ( 3.886 -3.886 13.134) 14.237 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.840 ( 19.271 -19.271 -0.498) 27.258 4.110 ( 23.708 -23.708 7.481) 34.353 6.287 ( 26.609 -26.609 -19.415) 42.344 9.422 ( -11.397 11.397 -12.849) 20.613 10.438 ( -14.010 14.010 -3.823) 20.178 10.778 ( -11.010 11.010 -1.210) 15.617 10.911 ( 6.361 -6.361 3.809) 9.768 11.464 ( -3.299 3.299 7.578) 8.900 13.359 ( 1.871 -1.871 9.746) 10.099 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 22.399 -22.399 -2.047) 31.743 3.569 ( 27.026 -27.026 2.718) 38.317 5.372 ( 34.135 -34.135 -12.649) 49.904 9.554 ( -10.173 10.173 -7.743) 16.338 10.712 ( -6.587 6.587 3.086) 9.813 10.811 ( 0.144 -0.144 -2.411) 2.419 11.014 ( -9.820 9.820 -0.688) 13.904 11.610 ( -2.104 2.104 5.022) 5.837 13.443 ( -1.390 1.390 5.674) 6.005 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 25.048 -25.048 0.000) 35.423 2.915 ( 29.176 -29.176 0.000) 41.261 4.415 ( 39.950 -39.950 0.000) 56.498 9.727 ( -8.606 8.606 0.000) 12.170 10.626 ( 7.316 -7.316 0.000) 10.347 11.031 ( -11.656 11.656 0.000) 16.484 11.222 ( -8.110 8.110 0.000) 11.470 11.662 ( 0.228 -0.228 0.000) 0.322 13.549 ( -4.209 4.209 0.000) 5.952 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.038 ( 0.000 -0.000 39.339) 39.339 3.038 ( 0.000 -0.000 39.339) 39.339 4.668 ( 0.000 -0.000 55.457) 55.457 9.654 ( -0.000 0.000 -13.903) 13.903 9.654 ( -0.000 0.000 -13.903) 13.903 10.438 ( -0.000 0.000 -30.305) 30.305 11.742 ( 0.000 -0.000 3.383) 3.383 11.742 ( 0.000 -0.000 3.383) 3.383 14.231 ( 0.000 -0.000 10.431) 10.431 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( -2.885 2.885 36.627) 36.854 3.577 ( -6.504 6.504 37.189) 38.310 5.359 ( -6.058 6.058 47.973) 48.732 9.497 ( -1.580 1.580 -15.874) 16.031 9.558 ( -6.381 6.381 -16.907) 19.165 10.072 ( -0.697 0.697 -32.925) 32.940 11.766 ( 1.658 -1.658 4.089) 4.713 11.766 ( 1.553 -1.553 3.811) 4.398 14.255 ( 8.714 -8.714 12.247) 17.375 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.016 ( -3.376 3.376 32.916) 33.261 4.176 ( -7.180 7.180 35.222) 36.657 6.062 ( -10.600 10.600 37.214) 40.120 9.355 ( -3.177 3.177 -17.390) 17.961 9.513 ( -7.471 7.471 -20.500) 23.063 9.711 ( -3.062 3.062 -33.949) 34.224 11.759 ( 3.024 -3.024 4.111) 5.932 11.761 ( 3.437 -3.437 5.317) 7.204 14.137 ( 13.803 -13.803 13.912) 23.971 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.446 ( -1.831 1.831 28.798) 28.914 4.711 ( -3.132 3.132 33.683) 33.973 6.714 ( -13.294 13.294 24.206) 30.649 9.247 ( -5.424 5.424 -17.652) 19.246 9.319 ( -2.830 2.830 -30.508) 30.769 9.534 ( -10.267 10.267 -24.055) 28.098 11.717 ( 4.641 -4.641 3.974) 7.673 11.725 ( 5.511 -5.511 6.315) 10.031 13.956 ( 15.354 -15.354 14.492) 26.106 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.764 ( 1.598 -1.598 23.902) 24.008 5.101 ( 2.859 -2.859 31.588) 31.846 7.221 ( -11.911 11.911 9.420) 19.300 9.047 ( -4.920 4.920 -29.791) 30.593 9.209 ( -8.529 8.529 -16.238) 20.228 9.548 ( -12.124 12.124 -17.917) 24.799 11.633 ( 6.213 -6.213 3.534) 9.470 11.648 ( 7.169 -7.169 5.992) 11.777 13.772 ( 14.242 -14.242 14.293) 24.697 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.919 ( 6.348 -6.348 17.963) 20.081 5.313 ( 9.090 -9.090 27.965) 30.779 7.470 ( -6.691 6.691 -4.594) 10.519 8.868 ( -7.415 7.415 -24.729) 26.860 9.274 ( -11.895 11.895 -13.395) 21.503 9.690 ( -14.106 14.106 -11.128) 22.843 11.512 ( 7.268 -7.268 3.181) 10.759 11.533 ( 7.536 -7.536 4.354) 11.513 13.635 ( 11.361 -11.361 13.941) 21.273 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.885 ( 11.302 -11.302 11.567) 19.729 5.328 ( 14.874 -14.874 22.393) 30.723 7.436 ( 0.395 -0.395 -13.307) 13.319 8.818 ( -9.590 9.590 -17.799) 22.377 9.450 ( -14.481 14.481 -9.898) 22.746 9.927 ( -14.361 14.361 -6.667) 21.375 11.373 ( 7.485 -7.485 3.090) 11.027 11.416 ( 5.571 -5.571 3.205) 8.506 13.566 ( 7.991 -7.991 12.748) 17.036 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.667 ( 15.545 -15.545 5.790) 22.734 5.141 ( 19.715 -19.715 15.275) 31.791 7.149 ( 9.388 -9.388 -15.221) 20.198 8.889 ( -10.851 10.851 -11.603) 19.239 9.714 ( -15.771 15.771 -6.353) 23.190 10.196 ( -13.618 13.618 -3.830) 19.636 11.236 ( 7.067 -7.067 2.903) 10.408 11.372 ( 1.083 -1.083 3.324) 3.660 13.543 ( 5.573 -5.573 9.717) 12.511 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( 18.787 -18.787 1.615) 26.618 4.764 ( 23.409 -23.409 7.306) 33.902 6.654 ( 19.176 -19.176 -10.431) 29.056 9.045 ( -11.078 11.078 -6.116) 16.819 10.035 ( -15.943 15.943 -2.934) 22.736 10.476 ( -12.790 12.790 -1.612) 18.159 11.105 ( 6.657 -6.657 1.953) 9.615 11.440 ( -3.274 3.274 2.872) 5.448 13.519 ( 3.978 -3.978 5.199) 7.661 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.837 ( 21.066 -21.066 0.000) 29.792 4.220 ( 25.947 -25.947 0.000) 36.695 6.031 ( 27.695 -27.695 0.000) 39.167 9.265 ( -10.652 10.652 0.000) 15.064 10.388 ( -15.230 15.230 0.000) 21.539 10.755 ( -11.543 11.543 0.000) 16.324 10.960 ( 6.749 -6.749 0.000) 9.545 11.558 ( -4.387 4.387 0.000) 6.204 13.481 ( 1.739 -1.739 0.000) 2.460 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.926 ( 0.000 -0.000 35.839) 35.839 3.926 ( 0.000 -0.000 35.839) 35.839 5.845 ( 0.000 -0.000 43.990) 43.990 9.283 ( -0.000 0.000 -17.304) 17.304 9.283 ( -0.000 0.000 -17.304) 17.304 9.666 ( -0.000 0.000 -34.353) 34.353 11.828 ( 0.000 -0.000 3.755) 3.755 11.828 ( 0.000 -0.000 3.755) 3.755 14.505 ( 0.000 -0.000 12.514) 12.514 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.354 ( -1.372 1.372 33.283) 33.339 4.414 ( -6.055 6.055 33.673) 34.745 6.355 ( -2.622 2.622 36.170) 36.359 9.089 ( -1.517 1.517 -18.458) 18.582 9.130 ( -4.721 4.721 -19.096) 20.229 9.267 ( -0.717 0.717 -34.364) 34.379 11.856 ( 1.377 -1.377 3.712) 4.192 11.862 ( 0.936 -0.936 3.925) 4.143 14.559 ( 7.856 -7.856 13.171) 17.231 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.759 ( -1.094 1.094 29.707) 29.747 4.969 ( -7.380 7.380 31.673) 33.348 6.803 ( -4.292 4.292 25.140) 25.862 8.895 ( -1.664 1.664 -32.104) 32.191 8.928 ( -3.568 3.568 -18.474) 19.150 9.055 ( -8.174 8.174 -19.735) 22.872 11.847 ( 2.905 -2.905 3.306) 5.273 11.871 ( 2.311 -2.311 3.790) 5.005 14.464 ( 13.026 -13.026 13.355) 22.753 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.086 ( 1.103 -1.103 24.853) 24.902 5.471 ( -3.446 3.446 30.406) 30.794 7.126 ( -4.978 4.978 9.893) 12.143 8.600 ( -3.828 3.828 -27.907) 28.427 8.837 ( -6.554 6.554 -16.639) 19.046 9.074 ( -11.324 11.324 -15.242) 22.109 11.794 ( 4.548 -4.548 2.567) 6.925 11.833 ( 4.383 -4.383 2.762) 6.786 14.283 ( 14.900 -14.900 12.669) 24.588 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.273 ( 5.067 -5.067 18.381) 19.728 5.818 ( 4.172 -4.172 28.718) 29.318 7.259 ( -4.794 4.794 -6.367) 9.301 8.435 ( -6.510 6.510 -20.426) 22.405 8.858 ( -10.167 10.167 -12.894) 19.313 9.237 ( -14.127 14.127 -8.670) 21.778 11.696 ( 5.925 -5.925 1.847) 8.580 11.729 ( 6.295 -6.295 1.257) 8.990 14.082 ( 13.692 -13.692 11.190) 22.364 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.272 ( 9.738 -9.738 11.063) 17.665 5.928 ( 12.690 -12.690 22.949) 29.133 7.234 ( -3.765 3.765 -13.636) 14.639 8.423 ( -8.711 8.711 -12.512) 17.559 9.013 ( -13.363 13.363 -8.201) 20.601 9.510 ( -15.051 15.051 -4.519) 21.760 11.565 ( 6.649 -6.649 1.394) 9.505 11.581 ( 6.568 -6.568 0.462) 9.300 13.912 ( 10.596 -10.596 8.722) 17.339 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.082 ( 13.901 -13.901 4.518) 20.172 5.760 ( 18.604 -18.604 11.720) 28.802 7.128 ( 1.301 -1.301 -9.515) 9.692 8.539 ( -10.111 10.111 -5.929) 15.479 9.284 ( -15.349 15.349 -3.762) 22.030 9.823 ( -14.689 14.689 -2.165) 20.887 11.420 ( 6.714 -6.714 0.983) 9.545 11.455 ( 4.162 -4.162 0.594) 5.915 13.782 ( 7.474 -7.474 4.906) 11.653 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.739 ( 16.976 -16.976 0.000) 24.008 5.347 ( 21.708 -21.708 0.000) 30.700 6.939 ( 10.088 -10.088 0.000) 14.267 8.752 ( -10.796 10.796 0.000) 15.268 9.636 ( -16.151 16.151 0.000) 22.840 10.149 ( -13.961 13.961 0.000) 19.744 11.271 ( 6.561 -6.561 0.000) 9.278 11.411 ( -0.039 0.039 0.000) 0.056 13.661 ( 5.441 -5.441 0.000) 7.694 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.723 ( 0.000 -0.000 31.557) 31.557 4.723 ( 0.000 -0.000 31.557) 31.557 6.732 ( 0.000 -0.000 31.101) 31.101 8.848 ( -0.000 0.000 -19.270) 19.270 8.848 ( -0.000 0.000 -19.270) 19.270 8.862 ( -0.000 0.000 -32.756) 32.756 11.914 ( 0.000 -0.000 3.474) 3.474 11.914 ( 0.000 -0.000 3.474) 3.474 14.804 ( 0.000 -0.000 12.373) 12.373 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.085 ( -0.433 0.433 28.311) 28.318 5.154 ( -5.966 5.966 28.694) 29.909 7.055 ( 0.350 -0.350 22.959) 22.965 8.500 ( -0.676 0.676 -29.409) 29.425 8.642 ( -1.916 1.916 -18.925) 19.118 8.678 ( -4.789 4.789 -18.564) 19.761 11.936 ( 1.471 -1.471 2.965) 3.622 11.944 ( 0.812 -0.812 2.947) 3.163 14.855 ( 7.297 -7.297 11.412) 15.386 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.392 ( 0.651 -0.651 23.196) 23.214 5.653 ( -8.379 8.379 25.742) 28.339 7.222 ( 2.570 -2.570 9.680) 10.340 8.220 ( -2.521 2.521 -23.440) 23.709 8.508 ( -4.727 4.727 -16.413) 17.722 8.657 ( -9.768 9.768 -13.259) 19.148 11.912 ( 3.124 -3.124 2.116) 4.898 11.936 ( 2.426 -2.426 1.743) 3.848 14.744 ( 12.360 -12.360 9.862) 20.070 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.578 ( 3.516 -3.516 15.764) 16.529 6.125 ( -5.837 5.837 24.318) 25.681 7.154 ( 3.807 -3.807 -7.024) 8.850 8.087 ( -5.304 5.304 -14.512) 16.336 8.495 ( -8.323 8.323 -11.389) 16.379 8.824 ( -13.460 13.460 -5.999) 19.959 11.839 ( 4.704 -4.704 1.216) 6.763 11.865 ( 4.614 -4.614 0.366) 6.535 14.527 ( 14.255 -14.255 7.519) 21.516 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.586 ( 7.380 -7.380 7.222) 12.692 6.437 ( 6.163 -6.163 23.140) 24.727 6.959 ( -2.828 2.828 -17.195) 17.655 8.117 ( -7.505 7.505 -6.593) 12.495 8.635 ( -11.723 11.723 -5.229) 17.384 9.118 ( -14.849 14.849 -2.093) 21.103 11.723 ( 5.849 -5.849 0.550) 8.290 11.735 ( 6.248 -6.248 -0.187) 8.838 14.269 ( 13.109 -13.109 4.246) 19.020 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.408 ( 11.053 -11.053 0.000) 15.631 6.263 ( 17.104 -17.104 0.000) 24.189 7.002 ( -6.299 6.299 0.000) 8.908 8.276 ( -9.075 9.075 0.000) 12.834 8.912 ( -14.054 14.054 0.000) 19.875 9.459 ( -15.016 15.016 0.000) 21.236 11.581 ( 6.434 -6.434 0.000) 9.099 11.583 ( 6.198 -6.198 0.000) 8.765 14.018 ( 10.261 -10.261 0.000) 14.512 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.397 ( 0.000 -0.000 24.890) 24.890 5.397 ( 0.000 -0.000 24.890) 24.890 7.313 ( 0.000 -0.000 18.200) 18.200 8.176 ( -0.000 0.000 -24.172) 24.172 8.399 ( -0.000 0.000 -17.994) 17.994 8.399 ( -0.000 0.000 -17.994) 17.994 11.986 ( 0.000 -0.000 2.471) 2.471 11.986 ( 0.000 -0.000 2.471) 2.471 15.065 ( 0.000 -0.000 9.222) 9.222 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.656 ( 0.413 -0.413 18.827) 18.836 5.736 ( -6.216 6.216 19.434) 21.330 7.428 ( 4.898 -4.898 8.490) 10.957 7.937 ( -0.987 0.987 -17.073) 17.130 8.235 ( -2.713 2.713 -14.312) 14.818 8.302 ( -7.588 7.588 -11.923) 16.041 11.991 ( 1.658 -1.658 1.650) 2.868 11.997 ( 1.192 -1.192 1.506) 2.260 15.074 ( 6.959 -6.959 6.699) 11.905 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.799 ( 2.149 -2.149 9.754) 10.216 6.128 ( -10.619 10.619 12.412) 19.483 7.274 ( 9.886 -9.886 -2.538) 14.209 7.849 ( -3.745 3.745 -7.614) 9.275 8.208 ( -6.167 6.167 -7.485) 11.493 8.461 ( -12.495 12.495 -3.544) 18.022 11.946 ( 3.355 -3.355 0.725) 4.800 11.959 ( 3.005 -3.005 0.388) 4.268 14.908 ( 11.946 -11.946 3.666) 17.287 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.775 ( 4.726 -4.726 0.000) 6.683 6.499 ( -12.993 12.993 0.000) 18.375 6.968 ( 12.959 -12.959 0.000) 18.327 7.919 ( -5.842 5.842 0.000) 8.262 8.351 ( -9.401 9.401 0.000) 13.295 8.762 ( -14.182 14.182 0.000) 20.056 11.853 ( 4.801 -4.801 0.000) 6.789 11.867 ( 4.904 -4.904 0.000) 6.936 14.618 ( 13.969 -13.969 0.000) 19.755 ======================= 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 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.840 ( 0.000 -0.000 10.887) 10.887 5.840 ( 0.000 -0.000 10.887) 10.887 7.597 ( 0.000 -0.000 5.950) 5.950 7.774 ( -0.000 0.000 -9.008) 9.008 8.062 ( -0.000 0.000 -8.678) 8.678 8.062 ( -0.000 0.000 -8.678) 8.678 12.026 ( 0.000 -0.000 0.896) 0.896 12.026 ( 0.000 -0.000 0.896) 0.896 15.218 ( 0.000 -0.000 3.424) 3.424 ======================= 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 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.896 ( 0.941 -0.941 0.000) 1.330 5.987 ( -6.642 6.642 0.000) 9.394 7.499 ( 9.176 -9.176 0.000) 12.976 7.737 ( -1.802 1.802 0.000) 2.549 8.048 ( -3.275 3.275 0.000) 4.632 8.163 ( -10.384 10.384 0.000) 14.686 12.011 ( 1.748 -1.748 0.000) 2.472 12.015 ( 1.451 -1.451 0.000) 2.052 15.156 ( 6.836 -6.836 0.000) 9.668 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 0.000 15.262 36.911) 39.942 2.321 ( 0.000 19.559 37.481) 42.277 3.589 ( 0.000 27.258 55.399) 61.742 9.881 ( -0.000 -4.417 -9.427) 10.411 10.239 ( 0.000 20.602 -9.721) 22.780 11.075 ( -0.000 0.739 -22.184) 22.196 11.537 ( -0.000 -11.155 2.435) 11.417 11.677 ( 0.000 -0.066 3.774) 3.775 13.803 ( -0.000 -14.522 6.281) 15.822 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -4.038 14.857 32.699) 36.142 3.001 ( -1.850 20.032 34.290) 39.755 4.607 ( -12.949 28.761 46.391) 56.098 9.750 ( -8.607 -6.269 -11.607) 15.751 10.355 ( 2.438 22.524 -12.482) 25.866 10.810 ( -2.089 1.432 -26.257) 26.378 11.413 ( -0.909 -16.204 3.073) 16.518 11.694 ( 5.644 -1.249 5.706) 8.123 13.657 ( 7.146 -15.239 7.330) 18.358 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( -3.967 12.792 28.340) 31.346 3.616 ( 0.989 17.232 31.158) 35.620 5.632 ( -20.269 27.505 36.533) 50.020 9.650 ( -13.490 -7.659 -13.710) 20.703 10.371 ( 5.529 16.750 -19.737) 26.470 10.583 ( -4.977 8.755 -25.732) 27.633 11.253 ( -1.653 -20.843 4.495) 21.386 11.647 ( 10.321 -4.502 8.422) 14.062 13.478 ( 10.690 -12.200 8.534) 18.329 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.942 ( -1.395 9.776 24.120) 26.063 4.108 ( 5.203 13.205 27.605) 31.040 6.559 ( -22.088 23.099 25.962) 41.176 9.566 ( -17.176 -8.401 -14.887) 24.232 10.170 ( -0.537 7.387 -28.594) 29.537 10.519 ( 0.694 19.772 -22.009) 29.594 11.077 ( -2.526 -23.735 6.943) 24.858 11.557 ( 12.903 -7.342 12.046) 19.118 13.327 ( 12.487 -7.879 9.061) 17.324 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.287 ( 2.928 6.100 19.604) 20.739 4.450 ( 9.809 8.431 23.513) 26.836 7.267 ( -18.092 15.076 13.973) 27.383 9.515 ( -20.752 -8.129 -14.718) 26.709 9.937 ( -5.865 6.208 -30.095) 31.283 10.490 ( 3.400 20.329 -18.231) 27.517 10.930 ( -4.960 -22.008 6.380) 23.445 11.471 ( 14.596 -6.765 15.571) 22.389 13.209 ( 13.526 -4.487 9.310) 17.022 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.470 ( 8.446 2.064 14.317) 16.750 4.625 ( 14.501 2.927 19.081) 24.144 7.642 ( -9.364 5.022 1.583) 10.743 9.519 ( -21.879 -4.725 -15.101) 27.001 9.766 ( -13.325 3.857 -26.683) 30.074 10.498 ( 1.373 11.411 -8.224) 14.133 10.829 ( -5.939 -11.593 0.136) 13.027 11.426 ( 16.378 -2.650 17.275) 23.952 13.132 ( 12.921 -1.558 10.769) 16.893 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 0.000 8.726 37.254) 38.262 3.206 ( 0.000 13.652 36.970) 39.410 4.853 ( 0.000 15.638 50.601) 52.962 9.609 ( -0.000 -3.744 -13.513) 14.022 9.916 ( 0.000 20.304 -16.691) 26.284 10.450 ( -0.000 0.937 -30.275) 30.289 11.607 ( -0.000 -11.363 3.352) 11.847 11.783 ( 0.000 2.503 4.903) 5.505 14.017 ( -0.000 -16.282 11.225) 19.776 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.683 ( -0.474 9.025 33.817) 35.004 3.818 ( -2.497 14.107 34.498) 37.354 5.646 ( -8.689 17.799 40.670) 45.237 9.432 ( -6.944 -5.032 -15.156) 17.414 9.942 ( 2.193 21.570 -20.880) 30.101 10.108 ( -2.754 3.113 -32.397) 32.663 11.497 ( -2.417 -16.673 3.889) 17.290 11.849 ( 5.897 2.689 6.859) 9.436 13.906 ( 6.945 -18.281 12.798) 23.371 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.159 ( 0.779 7.706 29.801) 30.791 4.374 ( 1.033 10.576 32.553) 34.244 6.412 ( -14.819 17.827 28.786) 36.960 9.292 ( -11.681 -5.702 -16.328) 20.870 9.731 ( -1.007 4.381 -32.122) 32.435 9.984 ( -0.329 22.573 -23.970) 32.928 11.365 ( -4.891 -21.484 4.557) 22.500 11.867 ( 11.303 1.784 9.094) 14.616 13.747 ( 10.523 -16.484 13.209) 23.599 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.534 ( 4.054 4.974 25.335) 26.135 4.795 ( 6.646 5.435 30.118) 31.318 7.056 ( -16.208 14.221 15.555) 26.587 9.194 ( -15.811 -5.547 -16.336) 23.401 9.435 ( -5.426 4.570 -32.167) 32.940 9.995 ( 1.553 25.785 -20.493) 32.973 11.213 ( -7.136 -25.355 4.476) 26.718 11.845 ( 15.533 1.593 10.830) 19.003 13.593 ( 11.741 -12.909 12.664) 21.561 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.763 ( 9.100 1.211 19.962) 21.972 5.049 ( 12.380 -0.320 26.658) 29.394 7.459 ( -11.835 7.465 2.040) 14.141 9.130 ( -13.075 0.047 -20.932) 24.680 9.254 ( -17.291 0.953 -22.741) 28.584 10.091 ( 1.705 28.605 -14.340) 32.044 11.041 ( -9.482 -27.985 3.215) 29.722 11.801 ( 18.679 3.534 11.106) 22.017 13.475 ( 11.150 -8.892 12.548) 18.996 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.811 ( 14.915 -3.000 13.800) 20.540 5.121 ( 17.666 -6.280 22.016) 28.917 7.551 ( -3.531 -0.156 -9.061) 9.725 9.035 ( -11.008 6.366 -22.540) 25.880 9.321 ( -27.996 -2.850 -12.304) 30.713 10.275 ( 1.685 28.000 -8.732) 29.378 10.864 ( -12.521 -27.896 1.525) 30.615 11.755 ( 20.941 7.251 10.202) 24.396 13.425 ( 9.249 -4.684 12.938) 16.579 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.670 ( 20.233 -6.997 7.802) 22.787 5.003 ( 22.310 -11.942 16.340) 30.122 7.331 ( 7.076 -8.396 -15.663) 19.128 9.030 ( -13.036 8.149 -17.008) 22.926 9.525 ( -31.544 -2.524 -8.019) 32.645 10.477 ( -1.318 16.806 -2.843) 17.095 10.743 ( -13.521 -17.286 -1.313) 21.985 11.728 ( 21.235 11.267 9.290) 25.772 13.444 ( 7.867 -0.668 12.078) 14.429 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.364 ( 24.568 -10.277 2.985) 26.798 4.703 ( 26.069 -16.888 10.118) 32.667 6.834 ( 18.948 -16.635 -16.323) 30.036 9.121 ( -13.877 8.662 -11.783) 20.160 9.805 ( -32.456 -1.916 -4.522) 32.825 10.580 ( -19.001 -21.073 3.663) 28.610 10.797 ( 0.735 20.289 -5.387) 21.005 11.742 ( 18.474 13.192 8.019) 24.075 13.494 ( 8.108 3.458 9.330) 12.835 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.932 ( 28.099 -12.655 0.102) 30.818 4.237 ( 29.004 -20.718 4.029) 35.870 6.144 ( 30.118 -22.840 -10.593) 39.255 9.275 ( -13.426 8.263 -6.616) 17.097 10.130 ( -31.663 -1.350 -1.465) 31.726 10.562 ( -21.000 -26.476 1.551) 33.829 11.003 ( 3.049 24.236 -2.304) 24.536 11.777 ( 13.495 10.824 5.019) 18.013 13.552 ( 8.806 8.667 5.353) 13.465 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( 30.951 -14.216 -0.000) 34.060 3.642 ( 31.659 -22.369 -0.000) 38.764 5.371 ( 39.533 -26.715 -0.000) 47.713 9.478 ( -12.390 7.339 0.000) 14.400 10.476 ( -29.690 -0.850 0.000) 29.702 10.486 ( -16.880 -25.482 0.000) 30.566 11.222 ( 2.798 20.585 -0.000) 20.774 11.775 ( 8.826 5.425 -0.000) 10.360 13.616 ( 8.481 13.738 -0.000) 16.145 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.010 ( 0.000 6.218 35.167) 35.713 4.050 ( 0.000 10.207 34.409) 35.891 5.937 ( 0.000 8.056 40.732) 41.521 9.249 ( -0.000 -2.891 -16.836) 17.083 9.483 ( -0.000 16.124 -19.526) 25.323 9.678 ( -0.000 1.006 -34.344) 34.359 11.692 ( -0.000 -11.420 3.747) 12.019 11.899 ( 0.000 5.284 4.750) 7.106 14.311 ( -0.000 -15.379 13.303) 20.334 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.462 ( 2.822 6.735 31.845) 32.672 4.612 ( -4.792 10.427 32.489) 34.456 6.490 ( -5.004 8.844 30.308) 31.966 9.043 ( -5.927 -3.626 -17.579) 18.902 9.292 ( -0.859 1.914 -33.892) 33.957 9.458 ( -0.098 19.971 -21.248) 29.161 11.589 ( -3.284 -16.785 3.776) 17.515 11.997 ( 5.992 6.974 5.395) 10.661 14.227 ( 6.375 -18.709 13.835) 24.126 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.843 ( 4.822 5.177 27.606) 28.498 5.130 ( -1.092 6.584 31.149) 31.856 6.958 ( -8.936 8.284 16.840) 20.786 8.893 ( -10.646 -3.562 -17.327) 20.646 8.955 ( -4.192 2.820 -31.907) 32.305 9.477 ( 0.515 24.307 -18.506) 30.555 11.459 ( -5.969 -21.807 3.371) 22.859 12.044 ( 11.863 7.818 5.572) 15.261 14.067 ( 9.528 -18.752 13.352) 24.913 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.103 ( 8.780 2.006 22.122) 23.885 5.503 ( 5.979 0.176 29.349) 29.952 7.266 ( -9.590 5.988 1.690) 11.431 8.701 ( -6.322 4.532 -26.565) 27.681 8.836 ( -18.231 -3.188 -15.437) 24.100 9.599 ( 0.451 28.769 -12.687) 31.445 11.292 ( -8.012 -26.216 2.303) 27.510 12.034 ( 17.125 8.942 5.173) 20.000 13.895 ( 9.695 -16.093 12.280) 22.445 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.190 ( 14.096 -2.128 15.421) 21.000 5.672 ( 13.519 -7.042 25.282) 29.522 7.360 ( -6.311 2.882 -9.970) 12.146 8.588 ( -9.674 6.347 -19.311) 22.512 8.900 ( -24.976 -2.507 -11.142) 27.463 9.832 ( 0.555 31.048 -7.629) 31.976 11.090 ( -10.453 -29.456 1.113) 31.276 11.982 ( 21.216 11.240 4.582) 24.442 13.762 ( 7.906 -11.623 10.884) 17.778 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.084 ( 19.279 -6.209 8.660) 22.028 5.610 ( 19.568 -13.513 17.891) 29.759 7.262 ( 0.220 -1.754 -13.319) 13.436 8.617 ( -12.023 7.659 -11.985) 18.624 9.096 ( -29.851 -1.679 -6.814) 30.664 10.117 ( 1.255 30.623 -4.537) 30.982 10.887 ( -14.524 -30.640 0.519) 33.912 11.919 ( 23.369 14.367 4.126) 27.741 13.689 ( 6.106 -6.572 8.504) 12.361 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.806 ( 23.432 -9.428 3.211) 25.461 5.321 ( 23.503 -18.264 8.490) 30.952 7.006 ( 10.100 -8.701 -9.096) 16.138 8.758 ( -13.167 8.347 -5.861) 16.655 9.391 ( -32.238 -1.069 -3.036) 32.398 10.413 ( 1.679 28.714 -1.761) 28.816 10.735 ( -19.483 -29.570 0.100) 35.411 11.872 ( 22.752 16.646 3.013) 28.352 13.650 ( 6.010 -1.733 4.737) 7.846 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.403 ( 26.400 -11.533 -0.000) 28.810 4.841 ( 26.303 -20.879 -0.000) 33.582 6.617 ( 20.988 -16.295 -0.000) 26.571 8.980 ( -13.425 8.451 0.000) 15.863 9.748 ( -32.765 -0.795 0.000) 32.775 10.641 ( -22.625 -28.888 0.000) 36.693 10.713 ( 2.378 27.357 -0.000) 27.460 11.838 ( 19.053 15.767 -0.000) 24.731 13.609 ( 7.472 3.314 -0.000) 8.174 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.798 ( 0.000 5.515 31.344) 31.825 4.820 ( 0.000 7.988 30.646) 31.670 6.755 ( 0.000 2.206 28.326) 28.412 8.825 ( -0.000 -1.941 -18.989) 19.088 8.874 ( -0.000 1.013 -32.581) 32.597 9.018 ( -0.000 14.074 -19.378) 23.950 11.778 ( -0.000 -11.430 3.477) 11.947 11.999 ( 0.000 6.704 3.584) 7.602 14.625 ( -0.000 -14.502 12.862) 19.384 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.165 ( 5.357 5.568 27.189) 28.266 5.336 ( -7.121 8.800 28.519) 30.684 7.052 ( -1.387 0.465 16.848) 16.911 8.527 ( -2.208 1.494 -29.426) 29.546 8.621 ( -5.691 -1.958 -17.851) 18.838 9.008 ( 0.058 20.835 -16.314) 26.462 11.670 ( -3.221 -16.830 2.951) 17.388 12.094 ( 6.062 8.913 2.808) 11.139 14.536 ( 5.790 -18.655 11.920) 22.882 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.430 ( 8.068 3.316 21.372) 23.084 5.824 ( -3.918 5.572 27.207) 28.047 7.176 ( -1.747 -0.791 1.242) 2.285 8.287 ( -5.878 3.109 -22.902) 23.848 8.509 ( -12.534 -1.987 -14.749) 19.457 9.136 ( -0.133 27.119 -10.053) 28.923 11.522 ( -5.477 -21.963 1.917) 22.716 12.129 ( 12.217 10.575 1.819) 16.260 14.352 ( 8.407 -19.581 10.196) 23.623 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.537 ( 12.456 -0.269 13.744) 18.551 6.158 ( 5.410 -2.829 25.809) 26.521 7.129 ( -3.625 1.428 -12.584) 13.173 8.210 ( -9.434 5.065 -13.953) 17.588 8.534 ( -20.250 -1.768 -9.697) 22.521 9.395 ( -0.072 30.579 -4.972) 30.981 11.327 ( -7.457 -26.483 0.780) 27.523 12.104 ( 17.869 12.571 1.242) 21.883 14.139 ( 7.997 -17.255 7.692) 20.514 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.451 ( 17.078 -4.150 5.969) 18.561 6.182 ( 16.609 -13.261 15.310) 26.194 7.069 ( -5.761 4.152 -11.199) 13.260 8.286 ( -11.325 6.714 -6.338) 14.611 8.713 ( -26.603 -1.368 -4.294) 26.982 9.719 ( 0.565 31.403 -2.230) 31.487 11.103 ( -10.472 -29.727 0.172) 31.518 12.042 ( 22.095 15.043 1.019) 26.749 13.949 ( 6.128 -12.625 4.281) 14.672 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.191 ( 20.847 -7.346 -0.000) 22.103 5.854 ( 21.006 -17.474 -0.000) 27.324 7.067 ( 0.608 -0.695 0.000) 0.923 8.476 ( -12.449 7.787 0.000) 14.683 9.013 ( -30.386 -1.048 0.000) 30.404 10.063 ( 1.297 30.927 -0.000) 30.954 10.893 ( -15.113 -31.070 0.000) 34.550 11.965 ( 23.953 16.928 -0.000) 29.331 13.794 ( 5.061 -7.152 0.000) 8.762 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.467 ( 0.000 5.277 24.647) 25.206 5.478 ( 0.000 6.656 24.445) 25.335 7.260 ( 0.000 -3.853 14.229) 14.742 8.182 ( -0.000 0.503 -24.539) 24.544 8.391 ( -0.000 -0.672 -17.366) 17.379 8.603 ( 0.000 16.605 -14.779) 22.229 11.850 ( -0.000 -11.423 2.477) 11.689 12.064 ( 0.000 6.471 1.929) 6.753 14.895 ( -0.000 -13.916 9.522) 16.862 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.710 ( 7.528 4.520 17.856) 19.898 5.925 ( -9.697 9.129 20.246) 24.234 7.269 ( 4.211 -7.371 1.988) 8.719 7.962 ( -4.552 1.022 -17.181) 17.803 8.242 ( -6.877 -0.470 -13.065) 14.772 8.722 ( -0.472 24.842 -7.496) 25.953 11.724 ( -2.654 -16.836 1.594) 17.118 12.134 ( 6.105 8.796 0.778) 10.735 14.766 ( 5.364 -18.377 7.036) 20.396 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.800 ( 10.690 1.904 8.752) 13.946 6.373 ( -9.904 8.968 17.103) 21.703 7.048 ( 8.747 -8.525 -9.116) 15.241 7.924 ( -9.313 2.797 -7.580) 12.329 8.245 ( -14.501 -0.665 -6.435) 15.879 8.995 ( -0.553 29.138 -2.496) 29.249 11.551 ( -4.665 -21.986 0.582) 22.483 12.148 ( 12.309 11.134 0.176) 16.598 14.523 ( 7.738 -19.629 3.859) 21.449 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.707 ( 14.126 -1.277 -0.000) 14.183 6.655 ( 15.981 -13.593 -0.000) 20.980 6.779 ( -12.168 10.316 0.000) 15.953 8.048 ( -10.669 5.057 0.000) 11.807 8.413 ( -21.621 -1.074 0.000) 21.647 9.341 ( -0.064 30.881 -0.000) 30.881 11.335 ( -7.037 -26.498 0.000) 27.417 12.115 ( 17.991 13.554 -0.000) 22.525 14.233 ( 7.405 -17.453 0.000) 18.959 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.905 ( 0.000 5.074 10.732) 11.871 5.916 ( -0.000 6.256 10.874) 12.545 7.436 ( -0.000 -9.721 1.974) 9.920 7.768 ( 0.000 -0.473 -9.519) 9.531 8.069 ( 0.000 0.503 -8.198) 8.214 8.369 ( 0.000 21.712 -4.678) 22.210 11.890 ( 0.000 -11.416 0.899) 11.451 12.092 ( -0.000 5.645 0.547) 5.671 15.053 ( 0.000 -13.565 3.538) 14.019 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.936 ( 8.915 4.003 -0.000) 9.773 6.194 ( -12.256 10.426 0.000) 16.091 7.252 ( 9.773 -10.842 0.000) 14.596 7.757 ( -7.569 0.267 0.000) 7.573 8.073 ( -7.676 0.400 0.000) 7.686 8.641 ( -0.801 26.679 -0.000) 26.691 11.743 ( -2.324 -16.831 0.000) 16.990 12.142 ( 6.106 8.409 -0.000) 10.392 14.851 ( 5.209 -18.210 0.000) 18.941 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.180 ( 0.000 7.960 32.687) 33.642 4.383 ( 0.000 17.388 30.814) 35.381 6.225 ( 0.000 15.622 31.977) 35.589 9.147 ( -0.000 -5.734 -15.494) 16.521 9.712 ( -0.000 1.719 -34.176) 34.219 9.989 ( 0.000 25.570 -22.774) 34.242 11.300 ( -0.000 -21.365 3.624) 21.670 12.003 ( 0.000 1.139 9.370) 9.439 13.879 ( -0.000 -18.094 12.729) 22.123 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.623 ( 2.567 6.733 29.698) 30.560 4.917 ( 2.949 15.458 28.404) 32.472 6.749 ( -7.791 12.095 20.473) 25.023 8.928 ( -5.927 -6.084 -15.717) 17.866 9.343 ( -2.140 2.370 -33.969) 34.119 10.032 ( 1.010 27.735 -21.442) 35.072 11.084 ( -3.095 -25.489 3.536) 25.919 12.096 ( 5.483 -1.155 12.012) 13.255 13.796 ( 4.705 -14.499 11.184) 18.906 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.963 ( 6.942 4.703 25.346) 26.697 5.322 ( 9.630 10.317 26.130) 29.698 7.152 ( -12.256 7.204 7.550) 16.097 8.779 ( -11.692 -5.923 -14.874) 19.825 9.030 ( -5.508 3.315 -31.819) 32.462 10.134 ( 1.559 30.140 -16.109) 34.210 10.855 ( -5.808 -28.548 2.722) 29.260 12.137 ( 9.644 -2.166 13.784) 16.962 13.703 ( 7.317 -9.179 9.246) 14.943 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.152 ( 12.986 1.702 19.617) 23.587 5.537 ( 16.829 3.614 22.502) 28.330 7.370 ( -11.004 2.235 -3.802) 11.855 8.726 ( -17.768 -4.974 -12.339) 22.197 8.816 ( -10.350 4.038 -26.901) 29.105 10.317 ( 1.657 27.256 -9.084) 28.777 10.620 ( -8.064 -26.495 0.086) 27.695 12.150 ( 12.344 -1.051 13.840) 18.574 13.639 ( 8.249 -3.147 8.372) 12.168 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.935 ( 0.000 5.416 30.786) 31.259 5.082 ( 0.000 13.775 28.208) 31.391 6.847 ( 0.000 5.474 20.258) 20.984 8.756 ( -0.000 -3.941 -17.576) 18.013 8.909 ( -0.000 1.957 -32.600) 32.659 9.487 ( 0.000 24.940 -18.789) 31.225 11.385 ( -0.000 -21.536 3.451) 21.811 12.186 ( 0.000 7.637 5.805) 9.593 14.184 ( -0.000 -20.682 12.668) 24.254 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.297 ( 6.242 4.641 26.639) 27.752 5.566 ( -0.277 11.036 26.318) 28.539 7.083 ( -4.547 1.946 7.534) 9.012 8.532 ( -6.422 -2.843 -20.809) 21.962 8.596 ( -2.667 1.600 -24.772) 24.967 9.615 ( 0.458 29.644 -13.329) 32.506 11.161 ( -2.863 -25.821 2.875) 26.138 12.311 ( 6.016 7.660 6.035) 11.458 14.058 ( 3.688 -19.289 10.583) 22.308 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.514 ( 12.213 2.904 20.275) 23.847 5.925 ( 7.053 3.853 24.767) 26.039 7.180 ( -7.535 0.541 -5.136) 9.135 8.355 ( -10.749 1.911 -22.796) 25.275 8.454 ( -10.318 -1.922 -13.259) 16.910 9.854 ( 0.850 32.552 -7.743) 33.471 10.909 ( -4.936 -29.394 1.757) 29.857 12.370 ( 11.317 7.778 6.128) 15.037 13.915 ( 4.677 -14.510 8.210) 17.315 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.543 ( 18.721 0.148 12.488) 22.505 6.041 ( 16.316 -5.850 19.304) 25.944 7.174 ( -7.086 1.391 -11.551) 13.623 8.320 ( -14.209 3.983 -14.300) 20.549 8.475 ( -19.627 -2.739 -8.223) 21.456 10.157 ( 1.679 32.485 -4.249) 32.805 10.632 ( -7.280 -31.441 0.489) 32.277 12.377 ( 14.926 7.893 5.724) 17.828 13.815 ( 4.427 -7.049 5.892) 10.198 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.377 ( 24.173 -2.657 5.234) 24.875 5.859 ( 21.876 -13.510 8.674) 27.135 7.116 ( -0.727 -0.154 -7.743) 7.779 8.429 ( -14.971 5.362 -6.367) 17.130 8.656 ( -27.925 -2.843 -3.578) 28.297 10.353 ( -10.295 -29.227 1.255) 31.012 10.483 ( 1.571 28.262 -3.377) 28.506 12.340 ( 16.035 7.039 3.900) 17.941 13.783 ( 5.161 1.482 3.347) 6.327 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.051 ( 27.880 -4.880 -0.000) 28.304 5.447 ( 24.830 -16.702 -0.000) 29.925 6.987 ( 9.869 -5.496 -0.000) 11.296 8.639 ( -15.344 5.966 0.000) 16.463 8.963 ( -32.333 -2.488 0.000) 32.428 10.154 ( -17.005 -30.704 0.000) 35.099 10.784 ( 3.182 28.868 -0.000) 29.042 12.251 ( 14.707 4.586 -0.000) 15.405 13.793 ( 7.846 9.169 -0.000) 12.067 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.601 ( 0.000 5.164 24.859) 25.389 5.696 ( -0.000 11.438 23.199) 25.865 7.163 ( -0.000 -3.949 6.531) 7.632 8.198 ( 0.000 0.752 -25.269) 25.280 8.368 ( 0.000 -1.153 -15.816) 15.858 9.138 ( 0.000 27.787 -10.307) 29.637 11.457 ( 0.000 -21.578 2.478) 21.720 12.275 ( -0.000 10.746 1.928) 10.917 14.454 ( 0.000 -21.937 9.666) 23.972 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.834 ( 11.508 5.038 17.650) 21.665 6.139 ( -6.123 8.684 21.384) 23.879 7.109 ( 1.115 -5.986 -4.619) 7.643 7.985 ( -7.454 0.825 -18.359) 19.831 8.228 ( -5.555 -0.649 -11.391) 12.690 9.405 ( 0.381 32.031 -4.907) 32.407 11.215 ( -2.242 -25.911 1.586) 26.056 12.393 ( 6.317 12.272 1.495) 13.883 14.270 ( 2.893 -21.683 6.755) 22.894 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.865 ( 17.288 2.909 8.261) 19.380 6.475 ( 4.869 -1.676 21.481) 22.089 6.927 ( -2.930 -0.515 -15.541) 15.823 7.978 ( -15.018 1.586 -8.279) 17.222 8.224 ( -12.334 -0.779 -5.514) 13.533 9.746 ( 1.131 33.403 -1.955) 33.479 10.936 ( -4.066 -29.544 0.574) 29.828 12.451 ( 12.064 12.990 1.350) 17.780 14.059 ( 3.155 -17.139 3.406) 17.757 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.698 ( 21.524 0.021 -0.000) 21.524 6.328 ( 18.874 -14.080 -0.000) 23.547 6.972 ( -8.295 6.020 0.000) 10.250 8.152 ( -16.388 3.580 0.000) 16.774 8.372 ( -20.654 -1.831 0.000) 20.735 10.109 ( 1.984 32.969 -0.000) 33.029 10.638 ( -6.818 -31.927 0.000) 32.647 12.441 ( 15.744 11.344 -0.000) 19.405 13.889 ( 3.034 -8.579 0.000) 9.100 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.049 ( 0.000 6.342 11.223) 12.891 6.121 ( -0.000 10.716 10.867) 15.262 7.201 ( -0.000 -10.098 -1.215) 10.171 7.756 ( 0.000 -0.492 -10.728) 10.739 8.082 ( 0.000 0.554 -7.084) 7.106 8.994 ( 0.000 30.387 -2.555) 30.495 11.498 ( 0.000 -21.585 0.902) 21.604 12.295 ( 0.000 11.414 0.179) 11.415 14.616 ( 0.000 -22.205 3.671) 22.506 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.059 ( 15.003 5.659 -0.000) 16.035 6.454 ( -14.549 11.215 0.000) 18.370 6.989 ( 10.548 -11.597 0.000) 15.677 7.756 ( -11.313 -0.240 0.000) 11.316 8.083 ( -5.950 0.418 0.000) 5.964 9.353 ( 0.465 32.762 -0.000) 32.765 11.234 ( -1.918 -25.925 0.000) 25.995 12.407 ( 6.371 13.514 -0.000) 14.940 14.353 ( 2.623 -22.252 0.000) 22.406 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.684 ( 0.000 1.729 24.882) 24.942 5.997 ( -0.000 13.710 21.312) 25.340 7.078 ( -0.000 -3.525 -1.721) 3.923 8.204 ( 0.000 -0.709 -23.393) 23.404 8.348 ( 0.000 -0.128 -16.176) 16.177 9.865 ( 0.000 32.739 -7.725) 33.638 10.852 ( 0.000 -29.207 2.402) 29.306 12.505 ( 0.000 6.185 6.810) 9.200 13.972 ( 0.000 -15.405 6.990) 16.917 ======================= 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 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.903 ( 9.667 0.370 19.127) 21.434 6.337 ( 7.546 8.075 18.188) 21.283 6.988 ( -6.382 -4.291 -9.470) 12.199 7.996 ( -8.766 -0.015 -18.558) 20.524 8.217 ( -4.843 -0.180 -10.415) 11.487 10.186 ( 0.648 33.176 -3.941) 33.416 10.527 ( -2.024 -31.748 1.451) 31.845 12.611 ( 4.925 2.563 7.085) 9.001 13.890 ( 1.745 -6.114 3.706) 7.359 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.165 ( 0.000 2.841 13.604) 13.898 6.402 ( -0.000 12.673 10.900) 16.716 6.959 ( -0.000 -10.356 -5.954) 11.946 7.748 ( 0.000 -0.129 -12.016) 12.017 8.092 ( 0.000 0.205 -5.913) 5.916 9.761 ( 0.000 33.712 -1.791) 33.760 10.891 ( 0.000 -29.304 0.885) 29.317 12.595 ( 0.000 12.097 1.516) 12.191 14.097 ( 0.000 -18.806 2.999) 19.044 ======================= 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 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.166 ( 16.368 2.726 -0.000) 16.594 6.703 ( 10.880 -12.600 0.000) 16.647 6.712 ( -11.930 10.641 0.000) 15.986 7.750 ( -12.586 -0.245 0.000) 12.589 8.091 ( -5.298 0.225 0.000) 5.303 10.143 ( 0.792 33.396 -0.000) 33.406 10.544 ( -1.666 -31.924 0.000) 31.968 12.691 ( 5.325 6.682 -0.000) 8.544 13.938 ( 1.090 -8.337 0.000) 8.408 =================== 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 1268.139 1268.139 1268.139 -0.000 0.000 0.000 3/30375 20.0 2265.454 2265.454 2265.454 -0.000 0.000 0.000 3/30375 30.0 1522.393 1522.393 1522.393 -0.000 -0.000 0.000 3/30375 40.0 888.441 888.441 888.441 -0.000 -0.000 0.000 3/30375 50.0 487.176 487.176 487.176 -0.000 -0.000 0.000 3/30375 60.0 281.804 281.804 281.804 -0.000 -0.000 0.000 3/30375 70.0 178.062 178.062 178.062 -0.000 -0.000 0.000 3/30375 80.0 122.127 122.127 122.127 -0.000 -0.000 0.000 3/30375 90.0 89.601 89.601 89.601 -0.000 -0.000 0.000 3/30375 100.0 69.354 69.354 69.354 -0.000 -0.000 0.000 3/30375 110.0 55.998 55.998 55.998 -0.000 -0.000 0.000 3/30375 120.0 46.747 46.747 46.747 -0.000 -0.000 0.000 3/30375 130.0 40.067 40.067 40.067 -0.000 -0.000 0.000 3/30375 140.0 35.072 35.072 35.072 -0.000 -0.000 0.000 3/30375 150.0 31.223 31.223 31.223 -0.000 -0.000 0.000 3/30375 160.0 28.178 28.178 28.178 -0.000 -0.000 0.000 3/30375 170.0 25.716 25.716 25.716 -0.000 -0.000 0.000 3/30375 180.0 23.686 23.686 23.686 -0.000 -0.000 0.000 3/30375 190.0 21.983 21.983 21.983 -0.000 -0.000 0.000 3/30375 200.0 20.534 20.534 20.534 -0.000 -0.000 0.000 3/30375 210.0 19.286 19.286 19.286 -0.000 -0.000 0.000 3/30375 220.0 18.197 18.197 18.197 -0.000 -0.000 0.000 3/30375 230.0 17.239 17.239 17.239 -0.000 -0.000 0.000 3/30375 240.0 16.388 16.388 16.388 -0.000 -0.000 0.000 3/30375 250.0 15.626 15.626 15.626 -0.000 -0.000 0.000 3/30375 260.0 14.940 14.940 14.940 -0.000 -0.000 0.000 3/30375 270.0 14.318 14.318 14.318 -0.000 -0.000 0.000 3/30375 280.0 13.751 13.751 13.751 -0.000 -0.000 0.000 3/30375 290.0 13.231 13.231 13.231 -0.000 -0.000 0.000 3/30375 300.0 12.753 12.753 12.753 -0.000 -0.000 0.000 3/30375 310.0 12.312 12.312 12.312 -0.000 -0.000 0.000 3/30375 320.0 11.902 11.902 11.902 -0.000 -0.000 0.000 3/30375 330.0 11.521 11.521 11.521 -0.000 -0.000 0.000 3/30375 340.0 11.166 11.166 11.166 -0.000 -0.000 0.000 3/30375 350.0 10.834 10.834 10.834 -0.000 -0.000 0.000 3/30375 360.0 10.522 10.522 10.522 -0.000 -0.000 0.000 3/30375 370.0 10.229 10.229 10.229 -0.000 -0.000 0.000 3/30375 380.0 9.952 9.952 9.952 -0.000 -0.000 0.000 3/30375 390.0 9.691 9.691 9.691 -0.000 -0.000 0.000 3/30375 400.0 9.445 9.445 9.445 -0.000 -0.000 0.000 3/30375 410.0 9.211 9.211 9.211 -0.000 -0.000 0.000 3/30375 420.0 8.989 8.989 8.989 -0.000 -0.000 0.000 3/30375 430.0 8.778 8.778 8.778 -0.000 -0.000 0.000 3/30375 440.0 8.577 8.577 8.577 -0.000 -0.000 0.000 3/30375 450.0 8.386 8.386 8.386 -0.000 -0.000 0.000 3/30375 460.0 8.203 8.203 8.203 -0.000 -0.000 0.000 3/30375 470.0 8.028 8.028 8.028 -0.000 -0.000 0.000 3/30375 480.0 7.861 7.861 7.861 -0.000 -0.000 0.000 3/30375 490.0 7.701 7.701 7.701 -0.000 -0.000 0.000 3/30375 500.0 7.548 7.548 7.548 -0.000 -0.000 0.000 3/30375 510.0 7.401 7.401 7.401 -0.000 -0.000 0.000 3/30375 520.0 7.260 7.260 7.260 -0.000 -0.000 0.000 3/30375 530.0 7.124 7.124 7.124 -0.000 -0.000 0.000 3/30375 540.0 6.993 6.993 6.993 -0.000 -0.000 0.000 3/30375 550.0 6.867 6.867 6.867 -0.000 -0.000 0.000 3/30375 560.0 6.746 6.746 6.746 -0.000 -0.000 0.000 3/30375 570.0 6.629 6.629 6.629 -0.000 -0.000 0.000 3/30375 580.0 6.516 6.516 6.516 -0.000 -0.000 0.000 3/30375 590.0 6.407 6.407 6.407 -0.000 -0.000 0.000 3/30375 600.0 6.301 6.301 6.301 -0.000 -0.000 0.000 3/30375 610.0 6.200 6.200 6.200 -0.000 -0.000 0.000 3/30375 620.0 6.101 6.101 6.101 -0.000 -0.000 0.000 3/30375 630.0 6.006 6.006 6.006 -0.000 -0.000 0.000 3/30375 640.0 5.913 5.913 5.913 -0.000 -0.000 0.000 3/30375 650.0 5.824 5.824 5.824 -0.000 -0.000 0.000 3/30375 660.0 5.737 5.737 5.737 -0.000 -0.000 0.000 3/30375 670.0 5.653 5.653 5.653 -0.000 -0.000 0.000 3/30375 680.0 5.571 5.571 5.571 -0.000 -0.000 0.000 3/30375 690.0 5.491 5.491 5.491 -0.000 -0.000 0.000 3/30375 700.0 5.414 5.414 5.414 -0.000 -0.000 0.000 3/30375 710.0 5.339 5.339 5.339 -0.000 -0.000 0.000 3/30375 720.0 5.267 5.267 5.267 -0.000 -0.000 0.000 3/30375 730.0 5.196 5.196 5.196 -0.000 -0.000 0.000 3/30375 740.0 5.127 5.127 5.127 -0.000 -0.000 0.000 3/30375 750.0 5.060 5.060 5.060 -0.000 -0.000 0.000 3/30375 760.0 4.994 4.994 4.994 -0.000 -0.000 0.000 3/30375 770.0 4.931 4.931 4.931 -0.000 -0.000 0.000 3/30375 780.0 4.868 4.868 4.868 -0.000 -0.000 0.000 3/30375 790.0 4.808 4.808 4.808 -0.000 -0.000 0.000 3/30375 800.0 4.749 4.749 4.749 -0.000 -0.000 0.000 3/30375 810.0 4.691 4.691 4.691 -0.000 -0.000 0.000 3/30375 820.0 4.635 4.635 4.635 -0.000 -0.000 0.000 3/30375 830.0 4.580 4.580 4.580 -0.000 -0.000 0.000 3/30375 840.0 4.527 4.527 4.527 -0.000 -0.000 0.000 3/30375 850.0 4.475 4.475 4.475 -0.000 -0.000 0.000 3/30375 860.0 4.424 4.424 4.424 -0.000 -0.000 0.000 3/30375 870.0 4.374 4.374 4.374 -0.000 -0.000 0.000 3/30375 880.0 4.325 4.325 4.325 -0.000 -0.000 0.000 3/30375 890.0 4.277 4.277 4.277 -0.000 -0.000 0.000 3/30375 900.0 4.231 4.231 4.231 -0.000 -0.000 0.000 3/30375 910.0 4.185 4.185 4.185 -0.000 -0.000 0.000 3/30375 920.0 4.140 4.140 4.140 -0.000 -0.000 0.000 3/30375 930.0 4.097 4.097 4.097 -0.000 -0.000 0.000 3/30375 940.0 4.054 4.054 4.054 -0.000 -0.000 0.000 3/30375 950.0 4.012 4.012 4.012 -0.000 -0.000 0.000 3/30375 960.0 3.971 3.971 3.971 -0.000 -0.000 0.000 3/30375 970.0 3.931 3.931 3.931 -0.000 -0.000 0.000 3/30375 980.0 3.891 3.891 3.891 -0.000 -0.000 0.000 3/30375 990.0 3.853 3.853 3.853 -0.000 -0.000 0.000 3/30375 1000.0 3.815 3.815 3.815 -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 18:44:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|