----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:07:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.764478970000000 2.764478970000000 b 2.764478970000000 0.000000000000000 2.764478970000000 c 2.764478970000000 2.764478970000000 0.000000000000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.528957940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.528957940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.528957940000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 6 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 3 7 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 8 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 3 9 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 10 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 3 11 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 12 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.057915880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.057915880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.057915880000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 2 34 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 2 35 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 2 36 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 2 37 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 2 38 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 2 39 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 2 40 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 2 41 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 3 42 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 3 43 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 3 44 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 3 45 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 3 46 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 3 47 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 3 48 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 3 49 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 2 50 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 2 51 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 2 52 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 2 53 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 2 54 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 2 55 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 2 56 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 2 57 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 3 58 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 3 59 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 3 60 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 3 61 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 3 62 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 3 63 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 3 64 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 3 65 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 2 66 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 2 67 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 2 68 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 2 69 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 2 70 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 2 71 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 2 72 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 2 73 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 3 74 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 3 75 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 3 76 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 3 77 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 3 78 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 3 79 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 3 80 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 3 81 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 2 82 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 2 83 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 2 84 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 2 85 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 2 86 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 2 87 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 2 88 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 2 89 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 3 90 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 3 91 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 3 92 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 3 93 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 3 94 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 3 95 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 3 96 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2370746 0.0000000 0.0000000 0.0000000 3.2370746 0.0000000 0.0000000 0.0000000 3.2370746 -------------------------- Born effective charges -------------------------- 1 O -1.7993758 0.0000000 0.0000000 0.0000000 -1.7993758 0.0000000 0.0000000 0.0000000 -1.7993758 2 Na 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 3 Na 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.025 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:07:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:07:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.764478970000000 2.764478970000000 b 2.764478970000000 0.000000000000000 2.764478970000000 c 2.764478970000000 2.764478970000000 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.057915880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.057915880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.057915880000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 33 34 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 33 35 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 33 36 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 33 37 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 33 38 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 33 39 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 33 40 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 33 41 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 41 42 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 41 43 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 41 44 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 41 45 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 41 46 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 41 47 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 41 48 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 41 49 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 33 50 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 33 51 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 33 52 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 33 53 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 33 54 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 33 55 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 33 56 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 33 57 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 41 58 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 41 59 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 41 60 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 41 61 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 41 62 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 41 63 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 41 64 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 41 65 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 33 66 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 33 67 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 33 68 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 33 69 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 33 70 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 33 71 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 33 72 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 33 73 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 41 74 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 41 75 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 41 76 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 41 77 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 41 78 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 41 79 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 41 80 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 41 81 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 33 82 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 33 83 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 33 84 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 33 85 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 33 86 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 33 87 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 33 88 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 33 89 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 41 90 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 41 91 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 41 92 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 41 93 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 41 94 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 41 95 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 41 96 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2370746 0.0000000 0.0000000 0.0000000 3.2370746 0.0000000 0.0000000 0.0000000 3.2370746 -------------------------- Born effective charges -------------------------- 1 O -1.7993758 0.0000000 0.0000000 0.0000000 -1.7993758 0.0000000 0.0000000 0.0000000 -1.7993758 2 Na 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 3 Na 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:07:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:07:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.764478970000000 2.764478970000000 b 2.764478970000000 0.000000000000000 2.764478970000000 c 2.764478970000000 2.764478970000000 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.057915880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.057915880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.057915880000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 33 34 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 33 35 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 33 36 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 33 37 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 33 38 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 33 39 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 33 40 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 33 41 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 41 42 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 41 43 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 41 44 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 41 45 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 41 46 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 41 47 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 41 48 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 41 49 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 33 50 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 33 51 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 33 52 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 33 53 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 33 54 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 33 55 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 33 56 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 33 57 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 41 58 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 41 59 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 41 60 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 41 61 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 41 62 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 41 63 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 41 64 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 41 65 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 33 66 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 33 67 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 33 68 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 33 69 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 33 70 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 33 71 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 33 72 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 33 73 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 41 74 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 41 75 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 41 76 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 41 77 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 41 78 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 41 79 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 41 80 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 41 81 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 33 82 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 33 83 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 33 84 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 33 85 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 33 86 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 33 87 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 33 88 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 33 89 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 41 90 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 41 91 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 41 92 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 41 93 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 41 94 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 41 95 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 41 96 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2370746 0.0000000 0.0000000 0.0000000 3.2370746 0.0000000 0.0000000 0.0000000 3.2370746 -------------------------- Born effective charges -------------------------- 1 O -1.7993758 0.0000000 0.0000000 0.0000000 -1.7993758 0.0000000 0.0000000 0.0000000 -1.7993758 2 Na 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 3 Na 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 0.0000000 0.0000000 0.0000000 0.8996879 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 16 ] 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: 1.19, Number of G-points: 307, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 145 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 7.190 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -22.490 22.490 22.490) 38.953 0.768 ( -22.490 22.490 22.490) 38.953 1.146 ( -33.525 33.525 33.525) 58.067 7.170 ( 1.153 -1.153 -1.153) 1.997 7.170 ( 1.153 -1.153 -1.153) 1.997 7.196 ( -0.372 0.372 0.372) 0.645 8.473 ( -0.331 0.331 0.331) 0.573 8.473 ( -0.331 0.331 0.331) 0.573 12.619 ( 1.528 -1.528 -1.528) 2.646 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -21.871 21.871 21.871) 37.882 1.521 ( -21.871 21.871 21.871) 37.882 2.266 ( -32.396 32.396 32.396) 56.112 7.111 ( 2.338 -2.338 -2.338) 4.050 7.111 ( 2.338 -2.338 -2.338) 4.050 7.214 ( -0.627 0.627 0.627) 1.085 8.486 ( -0.403 0.403 0.403) 0.699 8.486 ( -0.403 0.403 0.403) 0.699 12.537 ( 3.355 -3.355 -3.355) 5.811 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -20.905 20.905 20.905) 36.209 2.247 ( -20.905 20.905 20.905) 36.209 3.336 ( -30.637 30.637 30.637) 53.065 7.011 ( 3.585 -3.585 -3.585) 6.210 7.011 ( 3.585 -3.585 -3.585) 6.210 7.237 ( -0.708 0.708 0.708) 1.227 8.496 ( -0.120 0.120 0.120) 0.207 8.496 ( -0.120 0.120 0.120) 0.207 12.387 ( 5.583 -5.583 -5.583) 9.670 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( -19.610 19.610 19.610) 33.966 2.935 ( -19.610 19.610 19.610) 33.966 4.336 ( -28.191 28.191 28.191) 48.828 6.867 ( 4.903 -4.903 -4.903) 8.492 6.867 ( 4.903 -4.903 -4.903) 8.492 7.261 ( -0.700 0.700 0.700) 1.213 8.492 ( 0.393 -0.393 -0.393) 0.681 8.492 ( 0.393 -0.393 -0.393) 0.681 12.157 ( 7.977 -7.977 -7.977) 13.817 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( -17.863 17.863 17.863) 30.939 3.572 ( -17.863 17.863 17.863) 30.939 5.235 ( -24.562 24.562 24.562) 42.543 6.679 ( 6.204 -6.204 -6.204) 10.746 6.679 ( 6.204 -6.204 -6.204) 10.746 7.286 ( -0.886 0.886 0.886) 1.535 8.470 ( 0.848 -0.848 -0.848) 1.468 8.470 ( 0.848 -0.848 -0.848) 1.468 11.851 ( 9.878 -9.878 -9.878) 17.109 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.136 ( -15.196 15.196 15.196) 26.321 4.136 ( -15.196 15.196 15.196) 26.321 5.975 ( -18.543 18.543 18.543) 32.117 6.451 ( 7.057 -7.057 -7.057) 12.224 6.451 ( 7.057 -7.057 -7.057) 12.224 7.328 ( -1.732 1.732 1.732) 3.000 8.438 ( 0.961 -0.961 -0.961) 1.665 8.438 ( 0.961 -0.961 -0.961) 1.665 11.505 ( 10.099 -10.099 -10.099) 17.492 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.577 ( -10.127 10.127 10.127) 17.541 4.577 ( -10.127 10.127 10.127) 17.541 6.221 ( 5.932 -5.932 -5.932) 10.274 6.221 ( 5.932 -5.932 -5.932) 10.274 6.454 ( -9.302 9.302 9.302) 16.112 7.407 ( -2.653 2.653 2.653) 4.595 8.410 ( 0.631 -0.631 -0.631) 1.094 8.410 ( 0.631 -0.631 -0.631) 1.094 11.204 ( 6.967 -6.967 -6.967) 12.068 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.763 ( -0.000 0.000 0.000) 0.000 4.763 ( -0.000 0.000 0.000) 0.000 6.107 ( -0.000 0.000 0.000) 0.000 6.107 ( -0.000 0.000 0.000) 0.000 6.607 ( -0.000 0.000 0.000) 0.000 7.464 ( -0.000 0.000 0.000) 0.000 8.399 ( -0.000 0.000 0.000) 0.000 8.399 ( -0.000 0.000 0.000) 0.000 11.078 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 -0.000 31.919) 31.919 0.732 ( 0.000 -0.000 31.919) 31.919 1.498 ( 0.000 -0.000 65.882) 65.882 7.081 ( -0.000 0.000 -9.594) 9.594 7.218 ( 0.000 -0.000 2.411) 2.411 7.218 ( 0.000 -0.000 2.411) 2.411 8.469 ( 0.000 -0.000 0.248) 0.248 8.469 ( 0.000 -0.000 0.248) 0.248 12.624 ( -0.000 0.000 -1.863) 1.863 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -15.089 15.089 26.115) 33.725 1.355 ( -20.031 20.031 26.080) 38.505 2.348 ( -10.075 10.075 60.745) 62.393 6.958 ( -1.059 1.059 -14.214) 14.293 7.224 ( 2.388 -2.388 3.356) 4.760 7.252 ( 0.062 -0.062 3.580) 3.581 8.478 ( -0.375 0.375 0.377) 0.651 8.482 ( -0.595 0.595 0.355) 0.914 12.566 ( 2.468 -2.468 -3.277) 4.788 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -19.037 19.037 20.774) 34.006 2.118 ( -21.381 21.381 24.473) 38.900 3.283 ( -15.280 15.280 52.687) 56.946 6.807 ( -1.908 1.908 -18.489) 18.685 7.184 ( 4.790 -4.790 3.941) 7.837 7.292 ( 0.673 -0.673 4.871) 4.963 8.491 ( -0.358 0.358 0.416) 0.655 8.497 ( -0.307 0.307 0.433) 0.614 12.437 ( 4.614 -4.614 -5.585) 8.588 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -20.106 20.106 16.819) 33.037 2.859 ( -19.311 19.311 25.043) 37.054 4.210 ( -17.798 17.798 44.380) 51.021 6.627 ( -2.485 2.485 -22.129) 22.406 7.094 ( 7.185 -7.185 4.025) 10.930 7.330 ( 1.467 -1.467 5.949) 6.300 8.499 ( 0.129 -0.129 0.365) 0.408 8.503 ( 0.341 -0.341 0.667) 0.823 12.229 ( 6.838 -6.838 -8.384) 12.799 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -19.986 19.986 13.586) 31.360 3.550 ( -16.327 16.327 25.509) 34.407 5.072 ( -18.062 18.062 35.256) 43.537 6.424 ( -2.913 2.913 -24.082) 24.432 6.949 ( 9.509 -9.509 3.473) 13.889 7.359 ( 2.188 -2.188 6.484) 7.185 8.492 ( 0.863 -0.863 0.290) 1.255 8.500 ( 1.097 -1.097 1.818) 2.390 11.941 ( 8.785 -8.785 -11.074) 16.643 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.793 ( -18.877 18.877 10.840) 28.813 4.163 ( -12.525 12.525 24.577) 30.295 5.759 ( -14.294 14.294 13.173) 24.128 6.264 ( -4.895 4.895 -11.968) 13.826 6.742 ( 11.525 -11.525 2.182) 16.445 7.376 ( 2.342 -2.342 5.594) 6.501 8.468 ( 1.438 -1.438 0.286) 2.054 8.502 ( 1.923 -1.923 5.009) 5.700 11.594 ( 9.478 -9.478 -12.756) 18.504 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( -16.150 16.150 8.529) 24.381 4.639 ( -6.499 6.499 18.958) 21.068 5.844 ( -7.756 7.756 -25.151) 27.439 6.482 ( 12.435 -12.435 0.136) 17.586 6.544 ( -7.243 7.243 21.154) 23.503 7.378 ( 1.033 -1.033 1.268) 1.934 8.438 ( 1.511 -1.511 0.409) 2.175 8.531 ( 3.257 -3.257 10.437) 11.408 11.255 ( 7.254 -7.254 -11.979) 15.771 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.688 ( -9.395 9.395 6.567) 14.821 4.799 ( 2.699 -2.699 -0.830) 3.906 5.824 ( -11.746 11.746 -13.424) 21.358 6.208 ( 9.636 -9.636 -2.415) 13.840 6.838 ( 3.354 -3.354 20.004) 20.559 7.360 ( -2.284 2.284 -6.343) 7.119 8.414 ( 1.010 -1.010 0.624) 1.559 8.576 ( 5.746 -5.746 14.265) 16.416 11.045 ( 0.719 -0.719 -6.971) 7.045 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.551 ( 7.611 -7.611 -18.306) 21.236 4.807 ( 5.489 -5.489 3.811) 8.648 6.020 ( -11.049 11.049 -2.871) 15.887 6.060 ( -1.209 1.209 -3.986) 4.337 6.814 ( 13.400 -13.400 10.306) 21.572 7.359 ( -2.639 2.639 -3.483) 5.104 8.409 ( 0.169 -0.169 0.824) 0.858 8.578 ( 7.290 -7.290 12.535) 16.230 11.088 ( -7.296 7.296 0.862) 10.354 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.101 ( 10.089 -10.089 -24.425) 28.288 4.538 ( 18.463 -18.463 -0.301) 26.112 6.087 ( 5.184 -5.184 -9.318) 11.857 6.164 ( -10.270 10.270 -3.603) 14.965 6.609 ( 5.912 -5.912 5.164) 9.826 7.385 ( 1.512 -1.512 5.153) 5.579 8.424 ( -0.613 0.613 0.896) 1.246 8.549 ( 5.483 -5.483 8.546) 11.539 11.354 ( -11.581 11.581 6.145) 17.492 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.559 ( 12.334 -12.334 -26.297) 31.556 4.030 ( 23.677 -23.677 -3.428) 33.659 5.567 ( 23.915 -23.915 -15.178) 37.071 6.384 ( -11.812 11.812 -3.236) 17.016 6.698 ( -5.324 5.324 3.649) 8.367 7.400 ( 4.219 -4.219 8.855) 10.677 8.453 ( -0.976 0.976 0.785) 1.588 8.530 ( 3.036 -3.036 5.062) 6.637 11.705 ( -11.900 11.900 7.412) 18.389 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 14.614 -14.614 -26.308) 33.456 3.415 ( 26.046 -26.046 -5.324) 37.218 4.765 ( 30.519 -30.519 -15.864) 45.983 6.607 ( -10.742 10.742 -2.849) 15.456 6.856 ( -5.780 5.780 1.248) 8.269 7.393 ( 5.238 -5.238 8.973) 11.636 8.481 ( -0.791 0.791 0.530) 1.238 8.520 ( 1.637 -1.637 2.358) 3.305 12.036 ( -10.127 10.127 6.319) 15.654 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 17.028 -17.028 -24.614) 34.434 2.743 ( 27.547 -27.547 -5.988) 39.415 3.853 ( 34.922 -34.922 -14.004) 51.334 6.801 ( -8.928 8.928 -2.167) 12.811 6.982 ( -4.863 4.863 -0.270) 6.883 7.366 ( 5.167 -5.167 7.083) 10.176 8.497 ( -0.226 0.226 0.244) 0.402 8.506 ( 1.005 -1.005 0.459) 1.493 12.297 ( -7.601 7.601 4.330) 11.588 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 19.778 -19.778 -19.002) 33.814 2.042 ( 28.767 -28.767 -4.856) 40.972 2.885 ( 38.596 -38.596 -9.442) 55.393 6.961 ( -6.852 6.852 -1.182) 9.762 7.072 ( -3.662 3.662 -0.723) 5.229 7.321 ( 4.346 -4.346 3.949) 7.306 8.487 ( 0.645 -0.645 -0.390) 0.992 8.497 ( 0.359 -0.359 0.046) 0.510 12.477 ( -5.101 5.101 2.185) 7.538 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 22.352 -22.352 0.000) 31.610 1.348 ( 29.630 -29.630 0.000) 41.903 1.918 ( 41.332 -41.332 0.000) 58.452 7.084 ( -4.645 4.645 0.000) 6.569 7.135 ( -2.416 2.416 0.000) 3.416 7.260 ( 3.044 -3.044 0.000) 4.306 8.473 ( 0.337 -0.337 0.000) 0.477 8.485 ( 0.625 -0.625 0.000) 0.884 12.580 ( -3.016 3.016 0.000) 4.265 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 -0.000 29.914) 29.914 1.433 ( 0.000 -0.000 29.914) 29.914 2.970 ( 0.000 -0.000 64.114) 64.114 6.759 ( -0.000 0.000 -18.735) 18.735 7.293 ( 0.000 -0.000 4.101) 4.101 7.293 ( 0.000 -0.000 4.101) 4.101 8.479 ( 0.000 -0.000 0.681) 0.681 8.479 ( 0.000 -0.000 0.681) 0.681 12.556 ( -0.000 0.000 -4.267) 4.267 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -9.515 9.515 26.381) 29.614 1.954 ( -15.587 15.587 26.242) 34.271 3.734 ( -4.263 4.263 60.980) 61.277 6.536 ( -1.137 1.137 -22.944) 23.000 7.314 ( 2.468 -2.468 4.464) 5.667 7.349 ( -0.409 0.409 4.780) 4.815 8.492 ( -0.239 0.239 0.921) 0.981 8.494 ( -0.430 0.430 0.851) 1.046 12.463 ( 3.109 -3.109 -6.040) 7.471 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -13.993 13.993 21.756) 29.410 2.655 ( -20.839 20.839 22.939) 37.346 4.518 ( -6.534 6.534 55.230) 55.998 6.294 ( -2.249 2.249 -26.670) 26.859 7.280 ( 5.010 -5.010 4.346) 8.312 7.416 ( -0.094 0.094 5.857) 5.859 8.507 ( -0.073 0.073 1.048) 1.053 8.514 ( -0.284 0.284 1.207) 1.272 12.279 ( 5.875 -5.875 -8.570) 11.936 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( -15.979 15.979 17.693) 28.700 3.384 ( -21.061 21.061 21.170) 36.542 5.254 ( -7.011 7.011 45.824) 46.884 6.046 ( -3.907 3.907 -27.852) 28.395 7.183 ( 7.626 -7.626 3.654) 11.387 7.480 ( 1.018 -1.018 7.135) 7.278 8.515 ( 0.517 -0.517 1.078) 1.303 8.538 ( -0.118 0.118 2.649) 2.654 12.005 ( 8.202 -8.202 -11.484) 16.322 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.534 ( -16.582 16.582 14.362) 27.499 4.068 ( -18.603 18.603 19.823) 32.941 5.613 ( -2.007 2.007 -14.876) 15.144 6.087 ( -9.850 9.850 21.719) 25.802 7.016 ( 10.261 -10.261 2.311) 14.694 7.522 ( 2.905 -2.905 7.621) 8.657 8.507 ( 1.266 -1.266 1.075) 2.088 8.592 ( -0.345 0.345 6.497) 6.516 11.656 ( 9.567 -9.567 -14.105) 19.545 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.052 ( -16.020 16.020 11.758) 25.525 4.642 ( -12.486 12.486 16.324) 24.048 5.383 ( -5.076 5.076 -30.292) 31.131 6.614 ( -8.157 8.157 28.177) 30.447 6.771 ( 12.657 -12.657 0.271) 17.902 7.508 ( 5.436 -5.436 5.896) 9.688 8.484 ( 1.772 -1.772 1.100) 2.737 8.710 ( -0.297 0.297 12.985) 12.992 11.276 ( 8.597 -8.597 -15.443) 19.655 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.514 ( -13.722 13.722 9.980) 21.822 4.790 ( 2.228 -2.228 -14.501) 14.839 5.398 ( -15.772 15.772 -4.820) 22.820 6.455 ( 13.934 -13.934 -2.493) 19.863 7.052 ( -4.995 4.995 22.901) 23.966 7.398 ( 8.441 -8.441 2.091) 12.119 8.456 ( 1.744 -1.744 1.157) 2.724 8.870 ( 2.680 -2.680 17.720) 18.121 10.966 ( 2.935 -2.935 -13.486) 14.111 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.449 ( 4.896 -4.896 -26.452) 27.343 4.868 ( -6.744 6.744 9.178) 13.236 5.752 ( -13.341 13.341 3.926) 19.271 6.113 ( 10.809 -10.809 -5.888) 16.380 7.164 ( 11.318 -11.318 -4.096) 16.522 7.361 ( -0.660 0.660 20.555) 20.576 8.436 ( 1.169 -1.169 1.189) 2.036 8.934 ( 8.688 -8.688 15.067) 19.442 10.895 ( -6.987 6.987 -6.125) 11.626 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.008 ( 7.024 -7.024 -27.261) 29.015 4.928 ( 11.346 -11.346 6.607) 17.353 5.935 ( -3.480 3.480 -6.816) 8.408 6.037 ( -6.697 6.697 3.642) 10.148 6.803 ( 13.155 -13.155 -8.261) 20.355 7.554 ( 2.638 -2.638 17.502) 17.896 8.432 ( 0.308 -0.308 1.120) 1.201 8.842 ( 10.406 -10.406 9.255) 17.384 11.115 ( -13.418 13.418 1.425) 19.030 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.521 ( 9.771 -9.771 -25.039) 28.599 4.552 ( 23.269 -23.269 1.268) 32.932 5.951 ( 18.217 -18.217 -3.046) 25.942 6.075 ( -11.874 11.874 -3.901) 17.239 6.576 ( -3.535 3.535 -4.891) 6.994 7.641 ( 5.330 -5.330 14.070) 15.962 8.446 ( -0.450 0.450 0.906) 1.108 8.715 ( 7.634 -7.634 5.316) 12.034 11.474 ( -14.465 14.465 4.255) 20.894 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 13.022 -13.022 -20.479) 27.542 3.977 ( 26.743 -26.743 -1.387) 37.846 5.321 ( 29.346 -29.346 -6.681) 42.037 6.319 ( -12.156 12.156 -2.256) 17.339 6.698 ( -7.636 7.636 -1.553) 10.910 7.638 ( 6.589 -6.589 9.620) 13.393 8.469 ( -0.789 0.789 0.578) 1.257 8.622 ( 4.695 -4.695 2.629) 7.142 11.834 ( -12.887 12.887 3.884) 18.634 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 16.539 -16.539 -12.820) 26.673 3.334 ( 28.223 -28.223 -1.795) 39.954 4.533 ( 33.908 -33.908 -4.895) 48.202 6.560 ( -10.739 10.739 -1.127) 15.229 6.846 ( -6.425 6.425 -0.747) 9.117 7.569 ( 6.491 -6.491 4.732) 10.327 8.490 ( -0.623 0.623 0.235) 0.911 8.557 ( 2.824 -2.824 0.759) 4.066 12.132 ( -10.325 10.325 2.166) 14.761 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 19.543 -19.543 0.000) 27.638 2.674 ( 28.966 -28.966 0.000) 40.964 3.698 ( 37.071 -37.071 0.000) 52.426 6.776 ( -8.890 8.890 0.000) 12.573 6.970 ( -4.960 4.960 0.000) 7.014 7.458 ( 5.608 -5.608 0.000) 7.930 8.500 ( -0.130 0.130 0.000) 0.183 8.511 ( 1.588 -1.588 0.000) 2.246 12.347 ( -7.583 7.583 0.000) 10.724 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 0.000 -0.000 26.733) 26.733 2.076 ( 0.000 -0.000 26.733) 26.733 4.389 ( 0.000 -0.000 61.215) 61.215 6.241 ( -0.000 0.000 -26.862) 26.862 7.394 ( 0.000 -0.000 4.615) 4.615 7.394 ( 0.000 -0.000 4.615) 4.615 8.502 ( 0.000 -0.000 1.388) 1.388 8.502 ( 0.000 -0.000 1.388) 1.388 12.424 ( -0.000 0.000 -7.567) 7.567 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -6.718 6.718 23.715) 25.547 2.520 ( -12.934 12.934 23.533) 29.806 5.085 ( -1.344 1.344 58.231) 58.262 5.931 ( -1.205 1.205 -30.269) 30.317 7.416 ( 2.599 -2.599 4.341) 5.688 7.460 ( -1.080 1.080 4.837) 5.072 8.521 ( -0.063 0.063 1.714) 1.717 8.523 ( -0.271 0.271 1.764) 1.805 12.286 ( 3.574 -3.574 -9.755) 10.987 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( -10.819 10.819 19.831) 25.047 3.140 ( -19.360 19.360 19.609) 33.677 5.587 ( -0.390 0.390 -22.798) 22.804 5.776 ( -3.406 3.406 43.060) 43.328 7.372 ( 5.348 -5.348 3.617) 8.383 7.550 ( -1.407 1.407 5.861) 6.190 8.540 ( 0.255 -0.255 1.850) 1.885 8.557 ( -0.675 0.675 2.612) 2.781 12.043 ( 6.769 -6.769 -12.398) 15.664 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.370 ( -13.184 13.184 16.201) 24.701 3.805 ( -21.122 21.122 15.866) 33.823 5.265 ( -2.022 2.022 -33.997) 34.117 6.372 ( -2.107 2.107 45.897) 45.994 7.253 ( 8.273 -8.273 2.422) 11.948 7.644 ( -0.029 0.029 7.210) 7.210 8.548 ( 0.914 -0.914 1.821) 2.233 8.627 ( -2.104 2.104 5.164) 5.960 11.705 ( 9.157 -9.157 -15.145) 19.927 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.848 ( -14.346 14.346 13.163) 24.184 4.429 ( -19.409 19.409 11.865) 29.904 4.925 ( -2.968 2.968 -34.953) 35.204 6.890 ( -1.126 1.126 38.801) 38.833 7.050 ( 11.332 -11.332 0.743) 16.043 7.694 ( 3.386 -3.386 7.432) 8.841 8.539 ( 1.633 -1.633 1.697) 2.866 8.788 ( -4.496 4.496 10.402) 12.192 11.300 ( 9.933 -9.933 -17.494) 22.436 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.311 ( -14.435 14.435 10.850) 23.119 4.537 ( -0.669 0.669 -31.265) 31.280 5.013 ( -18.931 18.931 5.008) 27.237 6.756 ( 14.281 -14.281 -1.414) 20.246 7.285 ( 0.921 -0.921 28.828) 28.857 7.658 ( 7.142 -7.142 8.964) 13.504 8.515 ( 2.043 -2.043 1.535) 3.272 9.048 ( -4.307 4.307 15.758) 16.894 10.893 ( 6.919 -6.919 -18.445) 20.880 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.178 ( 0.742 -0.742 -31.120) 31.138 4.740 ( -13.054 13.054 9.553) 20.786 5.470 ( -16.350 16.350 4.333) 23.525 6.376 ( 16.337 -16.337 -4.151) 23.474 7.360 ( 9.622 -9.622 3.537) 14.059 7.709 ( 4.767 -4.767 25.563) 26.437 8.486 ( 1.912 -1.912 1.343) 3.020 9.254 ( 3.596 -3.596 14.698) 15.553 10.651 ( -3.884 3.884 -14.101) 15.134 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.807 ( 2.907 -2.907 -27.080) 27.390 5.092 ( -6.731 6.731 10.217) 13.965 5.849 ( -13.403 13.403 3.329) 19.245 5.951 ( 13.599 -13.599 -8.119) 20.875 7.063 ( 15.731 -15.731 -3.088) 22.461 7.879 ( 5.469 -5.469 22.447) 23.742 8.463 ( 1.274 -1.274 1.094) 2.108 9.185 ( 11.429 -11.429 6.260) 17.333 10.781 ( -14.930 14.930 -3.735) 21.442 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.438 ( 5.916 -5.916 -20.499) 22.141 5.087 ( 18.808 -18.808 6.768) 27.447 5.772 ( -8.586 8.586 -6.892) 13.963 6.141 ( -7.119 7.119 4.723) 11.121 6.610 ( 17.440 -17.440 -7.432) 25.759 7.949 ( 7.177 -7.177 14.993) 18.106 8.454 ( 0.396 -0.396 0.763) 0.946 8.969 ( 10.546 -10.546 2.138) 15.066 11.147 ( -17.159 17.159 1.195) 24.296 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( 9.644 -9.644 -11.396) 17.773 4.579 ( 26.541 -26.541 0.788) 37.543 5.921 ( 26.753 -26.753 -0.253) 37.836 6.007 ( -13.403 13.403 -1.710) 19.032 6.481 ( -9.400 9.400 -2.515) 13.529 7.898 ( 7.993 -7.993 6.804) 13.194 8.461 ( -0.361 0.361 0.371) 0.631 8.782 ( 7.465 -7.465 1.031) 10.607 11.540 ( -15.752 15.752 1.514) 22.328 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 13.581 -13.581 0.000) 19.207 3.962 ( 27.917 -27.917 0.000) 39.480 5.248 ( 31.318 -31.318 0.000) 44.290 6.292 ( -12.350 12.350 0.000) 17.466 6.676 ( -8.226 8.226 0.000) 11.633 7.757 ( 7.548 -7.548 0.000) 10.674 8.476 ( -0.722 0.722 0.000) 1.021 8.649 ( 4.943 -4.943 0.000) 6.990 11.878 ( -13.197 13.197 0.000) 18.663 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 0.000 -0.000 22.566) 22.566 2.635 ( 0.000 -0.000 22.566) 22.566 5.559 ( -0.000 0.000 -33.154) 33.154 5.730 ( 0.000 -0.000 57.255) 57.255 7.493 ( 0.000 -0.000 3.982) 3.982 7.493 ( 0.000 -0.000 3.982) 3.982 8.543 ( 0.000 -0.000 2.218) 2.218 8.543 ( 0.000 -0.000 2.218) 2.218 12.207 ( -0.000 0.000 -11.826) 11.826 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( -5.241 5.241 19.637) 20.990 3.006 ( -11.092 11.092 19.250) 24.831 5.184 ( -1.120 1.120 -35.215) 35.250 6.358 ( 0.451 -0.451 54.099) 54.103 7.504 ( 2.773 -2.773 3.299) 5.125 7.561 ( -2.091 2.091 4.008) 4.981 8.569 ( 0.128 -0.128 2.448) 2.454 8.574 ( -0.382 0.382 2.660) 2.715 12.015 ( 3.831 -3.831 -14.315) 15.306 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( -9.016 9.016 16.210) 20.624 3.530 ( -17.438 17.438 14.761) 28.741 4.815 ( -2.025 2.025 -36.207) 36.320 6.921 ( 1.663 -1.663 49.389) 49.445 7.440 ( 5.772 -5.772 2.327) 8.488 7.676 ( -3.211 3.211 5.196) 6.901 8.589 ( 0.579 -0.579 2.384) 2.521 8.630 ( -1.762 1.762 3.765) 4.515 11.713 ( 7.187 -7.187 -16.894) 19.716 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.702 ( -11.611 11.611 12.961) 20.919 4.097 ( -19.704 19.704 9.984) 29.600 4.460 ( -2.620 2.620 -35.778) 35.970 7.292 ( 9.045 -9.045 1.090) 12.838 7.392 ( 3.290 -3.290 43.314) 43.563 7.801 ( -1.329 1.329 6.630) 6.891 8.594 ( 1.267 -1.267 2.104) 2.764 8.763 ( -5.406 5.406 6.558) 10.073 11.317 ( 9.533 -9.533 -19.269) 23.517 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.115 ( -13.246 13.246 10.143) 21.302 4.124 ( -2.461 2.461 -33.296) 33.477 4.634 ( -19.720 19.720 5.505) 28.426 7.053 ( 12.550 -12.550 -0.360) 17.752 7.702 ( 6.303 -6.303 24.503) 26.074 7.905 ( 2.128 -2.128 19.060) 19.296 8.579 ( 1.922 -1.922 1.717) 3.215 9.032 ( -9.500 9.500 10.483) 17.041 10.863 ( 9.843 -9.843 -21.138) 25.310 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.820 ( -1.740 1.740 -28.757) 28.862 4.526 ( -14.052 14.052 7.861) 21.370 5.111 ( -18.420 18.420 2.589) 26.178 6.716 ( 16.092 -16.092 -1.913) 22.838 7.657 ( 10.249 -10.249 5.893) 15.647 8.130 ( 5.201 -5.201 29.637) 30.536 8.548 ( 2.229 -2.229 1.299) 3.410 9.378 ( -7.184 7.184 12.760) 16.311 10.442 ( 4.052 -4.052 -21.326) 22.082 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.556 ( -0.168 0.168 -21.468) 21.469 4.925 ( -14.059 14.059 6.303) 20.857 5.528 ( -16.657 16.657 1.142) 23.585 6.284 ( 19.269 -19.269 -3.488) 27.473 7.413 ( 14.902 -14.902 1.628) 21.138 8.287 ( 7.642 -7.642 22.838) 25.266 8.512 ( 2.011 -2.011 0.872) 2.975 9.476 ( 8.746 -8.746 4.035) 13.011 10.365 ( -14.658 14.658 -9.844) 22.948 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( 2.344 -2.344 -11.576) 12.042 5.300 ( -12.159 12.159 6.757) 18.475 5.775 ( 20.495 -20.495 -6.036) 29.606 5.893 ( -14.666 14.666 0.776) 20.756 7.024 ( 19.860 -19.860 -0.672) 28.094 8.289 ( 9.270 -9.270 11.336) 17.331 8.481 ( 1.325 -1.325 0.435) 1.924 9.226 ( 11.628 -11.628 -1.009) 16.475 10.730 ( -19.656 19.656 -0.918) 27.813 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 5.751 -5.751 0.000) 8.133 5.180 ( 25.623 -25.623 0.000) 36.236 5.677 ( -14.583 14.583 0.000) 20.623 6.208 ( -12.609 12.609 0.000) 17.832 6.513 ( 24.398 -24.398 0.000) 34.504 8.137 ( 9.268 -9.268 0.000) 13.107 8.463 ( 0.426 -0.426 0.000) 0.603 8.980 ( 9.623 -9.623 0.000) 13.609 11.162 ( -18.298 18.298 0.000) 25.877 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 0.000 -0.000 17.616) 17.616 3.090 ( 0.000 -0.000 17.616) 17.616 4.766 ( -0.000 0.000 -36.275) 36.275 6.970 ( 0.000 -0.000 52.295) 52.295 7.570 ( 0.000 -0.000 2.736) 2.736 7.570 ( 0.000 -0.000 2.736) 2.736 8.600 ( 0.000 -0.000 2.729) 2.729 8.600 ( 0.000 -0.000 2.729) 2.729 11.884 ( -0.000 0.000 -16.809) 16.809 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.325 ( -4.492 4.492 14.653) 15.971 3.384 ( -9.470 9.470 14.083) 19.435 4.369 ( -1.141 1.141 -35.958) 35.995 7.522 ( 1.880 -1.880 48.372) 48.445 7.564 ( 2.967 -2.967 2.004) 4.649 7.639 ( -3.409 3.409 3.196) 5.784 8.628 ( 0.309 -0.309 2.633) 2.669 8.640 ( -0.815 0.815 3.019) 3.231 11.635 ( 3.851 -3.851 -19.349) 20.101 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.617 ( -8.124 8.124 11.456) 16.225 3.804 ( -15.253 15.253 9.462) 23.555 4.010 ( -2.104 2.104 -33.789) 33.920 7.478 ( 6.209 -6.209 1.153) 8.856 7.781 ( -5.201 5.201 3.995) 8.370 7.976 ( 4.208 -4.208 43.334) 43.741 8.643 ( 0.854 -0.854 2.229) 2.536 8.722 ( -3.321 3.321 4.405) 6.440 11.278 ( 7.128 -7.128 -21.517) 23.762 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.707 ( -2.703 2.703 -29.255) 29.504 3.946 ( -10.911 10.911 8.389) 17.563 4.264 ( -17.831 17.831 5.080) 25.723 7.306 ( 9.770 -9.770 0.250) 13.820 7.911 ( -0.862 0.862 4.595) 4.754 8.329 ( 4.284 -4.284 37.101) 37.593 8.638 ( 1.531 -1.531 1.662) 2.729 8.910 ( -8.097 8.097 6.354) 13.096 10.837 ( 9.366 -9.366 -22.856) 26.417 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( -2.718 2.718 -21.899) 22.233 4.295 ( -12.916 12.916 5.561) 19.094 4.716 ( -18.459 18.459 1.985) 26.180 7.041 ( 13.572 -13.572 -0.542) 19.201 7.899 ( 5.862 -5.862 3.434) 8.973 8.611 ( 6.044 -6.044 31.352) 32.497 8.612 ( 2.106 -2.106 1.063) 3.163 9.231 ( -13.725 13.725 6.592) 20.499 10.357 ( 9.686 -9.686 -22.670) 26.487 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( -1.968 1.968 -11.815) 12.138 4.651 ( -14.252 14.252 2.914) 20.365 5.142 ( -17.993 17.993 0.487) 25.451 6.682 ( 17.397 -17.397 -0.887) 24.619 7.733 ( 11.207 -11.207 1.543) 15.923 8.570 ( 2.324 -2.324 0.502) 3.325 8.721 ( 9.464 -9.464 18.119) 22.527 9.624 ( -6.691 6.691 10.279) 13.971 9.958 ( -1.644 1.644 -19.911) 20.047 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( -0.308 0.308 0.000) 0.436 5.000 ( -15.001 15.001 0.000) 21.214 5.539 ( -16.761 16.761 0.000) 23.703 6.241 ( 20.865 -20.865 0.000) 29.508 7.432 ( 16.012 -16.012 0.000) 22.644 8.522 ( 2.044 -2.044 0.000) 2.890 8.590 ( 10.600 -10.600 0.000) 14.990 9.483 ( 12.014 -12.014 0.000) 16.991 10.253 ( -21.382 21.382 0.000) 30.239 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.427 ( 0.000 -0.000 12.078) 12.078 3.427 ( 0.000 -0.000 12.078) 12.078 3.960 ( -0.000 0.000 -33.850) 33.850 7.617 ( 0.000 -0.000 1.523) 1.523 7.617 ( 0.000 -0.000 1.523) 1.523 8.086 ( 0.000 -0.000 46.175) 46.175 8.661 ( 0.000 -0.000 2.495) 2.495 8.661 ( 0.000 -0.000 2.495) 2.495 11.446 ( -0.000 0.000 -21.890) 21.890 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.594 ( -4.159 4.159 9.046) 10.791 3.613 ( -1.227 1.227 -28.900) 28.952 3.640 ( -7.996 7.996 8.034) 13.872 7.596 ( 3.140 -3.140 0.966) 4.545 7.689 ( -4.773 4.773 1.675) 6.955 8.534 ( 3.846 -3.846 36.730) 37.131 8.682 ( 0.449 -0.449 2.014) 2.111 8.719 ( -2.196 2.196 7.378) 8.005 11.144 ( 3.642 -3.642 -23.772) 24.323 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.358 ( -2.166 2.166 -22.054) 22.265 3.815 ( -7.769 7.769 5.933) 12.486 3.962 ( -13.452 13.452 4.523) 19.554 7.495 ( 6.547 -6.547 0.412) 9.268 7.852 ( -6.729 6.729 2.213) 9.771 8.684 ( 1.038 -1.038 1.336) 1.985 8.708 ( -0.696 0.696 10.061) 10.109 8.969 ( 1.985 -1.985 27.465) 27.608 10.755 ( 6.621 -6.621 -23.742) 25.522 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( -2.776 2.776 -11.919) 12.548 4.075 ( -10.694 10.694 2.908) 15.401 4.337 ( -16.534 16.534 1.503) 23.431 7.308 ( 10.221 -10.221 -0.001) 14.455 7.980 ( -1.487 1.487 1.535) 2.603 8.665 ( 1.672 -1.672 0.627) 2.446 8.911 ( -9.133 9.133 7.544) 14.958 9.153 ( 5.219 -5.219 17.963) 19.420 10.335 ( 8.707 -8.707 -18.118) 21.906 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( -2.768 2.768 0.000) 3.915 4.359 ( -12.883 12.883 0.000) 18.220 4.736 ( -17.948 17.948 0.000) 25.382 7.034 ( 13.981 -13.981 0.000) 19.771 7.937 ( 5.792 -5.792 0.000) 8.192 8.624 ( 2.170 -2.170 0.000) 3.069 9.058 ( 8.963 -8.963 0.000) 12.675 9.315 ( -17.872 17.872 0.000) 25.275 10.005 ( 10.422 -10.422 0.000) 14.739 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( -0.000 0.000 -22.132) 22.132 3.633 ( 0.000 -0.000 6.141) 6.141 3.633 ( 0.000 -0.000 6.141) 6.141 7.641 ( 0.000 -0.000 0.637) 0.637 7.641 ( 0.000 -0.000 0.637) 0.637 8.707 ( 0.000 -0.000 1.479) 1.479 8.707 ( 0.000 -0.000 1.479) 1.479 9.037 ( 0.000 -0.000 36.893) 36.893 10.909 ( -0.000 0.000 -24.577) 24.577 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( -1.202 1.202 -12.003) 12.122 3.732 ( -4.046 4.046 3.059) 6.488 3.768 ( -7.195 7.195 2.839) 10.565 7.610 ( 3.245 -3.245 0.274) 4.598 7.714 ( -5.655 5.655 0.554) 8.016 8.714 ( 0.525 -0.525 0.750) 1.055 8.724 ( -0.565 0.565 1.046) 1.317 9.371 ( 2.730 -2.730 25.666) 25.955 10.612 ( 3.206 -3.206 -19.778) 20.291 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -2.206 2.206 0.000) 3.120 3.882 ( -7.683 7.683 0.000) 10.866 4.012 ( -12.754 12.754 0.000) 18.036 7.499 ( 6.676 -6.676 0.000) 9.442 7.877 ( -7.305 7.305 0.000) 10.331 8.700 ( 1.102 -1.102 0.000) 1.559 8.775 ( -3.959 3.959 0.000) 5.599 9.433 ( 5.808 -5.808 0.000) 8.214 10.382 ( 5.901 -5.901 0.000) 8.345 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 0.000 -0.000 0.000) 0.000 3.703 ( 0.000 -0.000 0.000) 0.000 3.703 ( 0.000 -0.000 0.000) 0.000 7.648 ( 0.000 -0.000 0.000) 0.000 7.648 ( 0.000 -0.000 0.000) 0.000 8.724 ( 0.000 -0.000 0.000) 0.000 8.724 ( 0.000 -0.000 0.000) 0.000 9.568 ( -0.000 0.000 -0.000) 0.000 10.518 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 13.688 26.253) 29.607 1.917 ( 0.000 34.551 24.046) 42.094 3.120 ( 0.000 14.472 58.399) 60.165 6.783 ( -0.000 1.895 -18.592) 18.688 7.194 ( -0.000 -8.616 4.204) 9.587 7.345 ( 0.000 4.087 4.366) 5.981 8.486 ( 0.000 0.635 0.861) 1.070 8.493 ( 0.000 0.781 0.244) 0.819 12.493 ( -0.000 -5.093 -4.957) 7.107 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -14.427 13.965 22.108) 29.865 2.607 ( -4.869 34.538 22.980) 41.769 3.958 ( -5.091 16.751 52.495) 55.337 6.582 ( -1.142 2.475 -22.551) 22.715 7.130 ( -0.614 -12.405 4.675) 13.271 7.432 ( 3.809 5.380 5.251) 8.428 8.499 ( 0.056 0.034 0.134) 0.149 8.511 ( 0.065 1.271 1.389) 1.884 12.337 ( 2.508 -7.620 -7.437) 10.939 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( -20.931 12.922 17.762) 30.341 3.308 ( -6.326 31.725 22.942) 39.659 4.781 ( -7.809 17.575 44.972) 48.912 6.358 ( -2.360 2.834 -25.674) 25.937 7.029 ( -0.111 -15.541 4.556) 16.195 7.496 ( 7.163 5.579 6.088) 10.931 8.494 ( 0.158 -1.079 0.187) 1.106 8.543 ( 1.420 2.296 2.314) 3.555 12.095 ( 4.728 -10.064 -10.312) 15.165 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.280 ( -23.929 11.507 14.010) 30.021 3.972 ( -5.430 27.524 22.828) 36.169 5.512 ( -7.210 16.081 31.424) 36.028 6.141 ( -4.952 3.603 -22.861) 23.668 6.883 ( 1.380 -17.231 3.662) 17.670 7.529 ( 9.688 4.233 6.399) 12.358 8.478 ( 0.360 -2.008 0.654) 2.142 8.586 ( 3.532 3.843 4.455) 6.861 11.774 ( 6.271 -11.964 -12.960) 18.719 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.819 ( -24.950 9.852 10.926) 28.964 4.545 ( -2.265 20.797 20.749) 29.465 5.729 ( -2.255 8.350 -23.208) 24.767 6.297 ( -9.281 4.259 21.517) 23.817 6.711 ( 2.862 -11.544 2.759) 12.210 7.510 ( 10.948 1.115 5.184) 12.165 8.457 ( 0.731 -2.271 1.263) 2.700 8.660 ( 5.978 5.586 8.920) 12.104 11.407 ( 5.989 -12.211 -14.430) 19.829 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.307 ( -23.694 7.969 8.552) 26.421 4.871 ( 4.025 5.466 5.949) 9.026 5.613 ( -6.025 14.683 -20.464) 25.897 6.357 ( 3.450 -20.555 6.387) 21.799 6.879 ( -2.880 12.728 16.483) 21.023 7.416 ( 10.563 -3.250 1.490) 11.152 8.441 ( 1.251 -1.511 1.624) 2.546 8.771 ( 9.339 5.180 13.894) 17.525 11.076 ( 1.894 -8.728 -12.969) 15.747 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.700 ( -5.289 -0.000 -5.289) 7.480 4.719 ( -4.648 0.000 -4.648) 6.573 5.681 ( -7.021 -0.000 -7.021) 9.930 6.209 ( 4.743 0.000 4.743) 6.707 7.153 ( 14.827 -0.000 14.827) 20.969 7.264 ( -2.482 0.000 -2.482) 3.510 8.434 ( 1.614 0.000 1.614) 2.282 8.835 ( 13.757 -0.000 13.757) 19.455 10.932 ( -6.410 0.000 -6.410) 9.065 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 0.000 8.780 24.605) 26.124 2.459 ( 0.000 30.049 23.611) 38.215 4.450 ( 0.000 5.917 58.385) 58.684 6.267 ( -0.000 2.182 -26.820) 26.909 7.301 ( -0.000 -8.310 5.018) 9.708 7.450 ( 0.000 4.645 4.740) 6.637 8.504 ( 0.000 0.023 0.896) 0.896 8.513 ( 0.000 1.100 1.577) 1.922 12.347 ( -0.000 -6.491 -8.048) 10.340 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( -11.762 9.193 20.453) 25.322 3.108 ( -4.951 33.676 21.185) 40.093 5.165 ( -1.557 6.502 53.197) 53.616 5.983 ( -1.494 3.175 -29.946) 30.151 7.244 ( 0.104 -12.103 5.155) 13.156 7.551 ( 2.807 6.049 5.121) 8.408 8.512 ( -0.101 -0.804 1.179) 1.431 8.552 ( 0.435 2.368 2.289) 3.322 12.134 ( 2.963 -9.548 -10.658) 14.613 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -18.820 8.393 16.113) 26.158 3.787 ( -6.888 33.235 19.263) 39.026 5.619 ( 1.857 2.842 -16.514) 16.859 5.899 ( -6.523 7.624 30.470) 32.080 7.135 ( 1.617 -15.314 4.494) 16.041 7.634 ( 5.482 5.521 5.992) 9.820 8.515 ( 0.073 -1.678 1.762) 2.434 8.614 ( 1.175 4.373 3.969) 6.021 11.827 ( 5.307 -12.004 -13.485) 18.817 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.581 ( -23.124 7.089 12.373) 27.167 4.428 ( -5.926 29.648 17.091) 34.731 5.329 ( -0.907 4.131 -32.716) 32.988 6.468 ( -4.209 6.446 37.256) 38.043 6.960 ( 4.052 -17.258 2.835) 17.953 7.674 ( 8.586 2.580 6.286) 10.949 8.512 ( 0.814 -2.070 2.243) 3.159 8.730 ( 1.189 6.932 8.212) 10.812 11.448 ( 6.326 -13.218 -15.944) 21.655 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.051 ( -25.499 5.514 9.423) 27.738 4.831 ( 1.818 7.104 -9.322) 11.861 5.148 ( -6.598 21.920 -10.677) 25.259 6.702 ( 7.264 -19.154 2.717) 20.665 6.966 ( -2.621 5.767 27.885) 28.595 7.629 ( 11.917 -1.893 5.387) 13.214 8.500 ( 1.966 -1.658 2.355) 3.488 8.928 ( 1.793 7.694 14.113) 16.174 11.052 ( 4.270 -11.473 -17.025) 20.969 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.489 ( -24.965 3.649 6.721) 26.110 4.539 ( 2.346 -0.707 -28.697) 28.801 5.510 ( -4.396 18.962 6.437) 20.501 6.407 ( 10.383 -13.937 -1.377) 17.433 7.296 ( 1.725 1.449 15.827) 15.986 7.505 ( 12.927 -5.180 10.525) 17.456 8.485 ( 2.868 -0.622 2.158) 3.643 9.123 ( 6.940 1.936 15.701) 17.275 10.772 ( -3.736 -3.136 -13.809) 14.645 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.141 ( 4.789 -2.678 -29.033) 29.547 4.870 ( -20.391 1.275 6.933) 21.575 5.646 ( -1.645 -13.791 1.021) 13.926 6.252 ( 9.178 14.981 -0.817) 17.588 7.144 ( 17.246 -9.371 -2.816) 19.829 7.626 ( 3.663 -1.905 21.479) 21.872 8.473 ( 3.074 0.573 1.707) 3.563 9.113 ( 12.880 -8.002 9.269) 17.771 10.808 ( -13.595 9.504 -4.299) 17.136 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.717 ( 7.521 -5.031 -25.679) 27.226 4.982 ( 10.603 -15.850 5.541) 19.858 5.511 ( -24.215 -14.066 -3.944) 28.280 6.407 ( 12.183 22.249 1.682) 25.422 6.752 ( 19.034 -9.803 -6.339) 22.329 7.758 ( 4.846 -4.798 16.583) 17.930 8.468 ( 2.511 1.433 1.140) 3.108 8.931 ( 11.250 -10.496 4.144) 15.934 11.124 ( -16.458 15.110 2.151) 22.446 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.280 ( 11.109 -7.850 -19.952) 24.148 4.519 ( 21.297 -29.873 -0.423) 36.690 5.723 ( -25.444 -5.889 0.960) 26.134 6.123 ( 30.111 -11.624 -5.806) 32.795 6.708 ( 4.024 20.859 -1.411) 21.291 7.782 ( 5.933 -7.266 10.725) 14.249 8.474 ( 1.485 1.699 0.634) 2.344 8.755 ( 7.071 -8.045 2.255) 10.945 11.515 ( -15.306 15.286 3.399) 21.897 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 15.347 -10.863 -11.590) 22.088 3.894 ( 22.157 -33.750 -1.635) 40.406 5.418 ( 42.047 -16.583 -1.708) 45.231 6.061 ( -28.355 -3.037 -1.916) 28.581 6.880 ( 4.893 19.476 -0.514) 20.088 7.713 ( 6.031 -8.011 4.945) 11.180 8.486 ( 0.544 1.416 0.242) 1.536 8.637 ( 4.235 -5.177 0.989) 6.761 11.871 ( -12.826 13.369 2.185) 18.655 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 19.567 -13.354 -0.000) 23.690 3.238 ( 22.408 -35.402 0.000) 41.898 4.697 ( 48.511 -17.055 -0.000) 51.421 6.330 ( -26.107 -2.804 0.000) 26.257 7.021 ( 5.079 16.035 -0.000) 16.820 7.587 ( 5.641 -7.139 0.000) 9.099 8.496 ( 0.078 0.764 -0.000) 0.768 8.558 ( 2.627 -2.997 0.000) 3.986 12.149 ( -10.014 10.644 -0.000) 14.614 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 0.000 5.294 20.941) 21.600 2.967 ( 0.000 26.970 20.955) 34.154 5.585 ( -0.000 2.252 -33.151) 33.228 5.739 ( 0.000 1.193 55.400) 55.413 7.413 ( -0.000 -7.388 4.707) 8.760 7.551 ( 0.000 4.933 4.055) 6.385 8.538 ( 0.000 -0.532 2.101) 2.167 8.557 ( 0.000 1.527 2.285) 2.748 12.122 ( -0.000 -7.349 -12.084) 14.144 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( -10.817 5.040 16.883) 20.675 3.552 ( -3.962 32.566 17.822) 37.335 5.233 ( -0.750 3.070 -35.074) 35.216 6.352 ( -0.160 0.512 50.651) 50.654 7.354 ( 1.621 -10.878 4.451) 11.865 7.658 ( 0.703 6.310 4.386) 7.717 8.556 ( 0.103 -0.963 2.675) 2.845 8.613 ( 0.042 3.484 3.028) 4.616 11.849 ( 3.291 -10.655 -14.691) 18.444 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( -18.682 3.897 12.858) 23.011 4.169 ( -5.243 34.114 14.370) 37.386 4.880 ( -1.348 3.643 -35.952) 36.161 6.890 ( 0.636 -0.436 44.562) 44.569 7.224 ( 4.430 -14.062 3.315) 15.112 7.764 ( 2.560 4.801 5.462) 7.709 8.571 ( 1.080 -1.129 2.978) 3.363 8.722 ( -1.593 6.825 5.509) 8.914 11.481 ( 5.708 -13.037 -17.243) 22.358 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.829 ( -24.258 2.458 9.420) 26.139 4.519 ( -0.785 3.643 -32.850) 33.061 4.764 ( -4.993 33.186 8.267) 34.563 7.005 ( 7.511 -16.751 1.203) 18.398 7.331 ( 2.541 -1.725 37.787) 37.911 7.810 ( 6.335 0.381 5.876) 8.650 8.571 ( 2.630 -0.883 2.871) 3.992 8.944 ( -4.556 10.446 10.219) 15.306 11.050 ( 6.264 -13.599 -19.344) 24.461 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( -0.360 2.418 -32.509) 32.601 4.236 ( -27.902 0.977 6.732) 28.720 5.268 ( -2.743 30.776 7.441) 31.781 6.700 ( 10.942 -18.491 -1.353) 21.528 7.593 ( 10.569 -3.191 18.629) 21.655 7.812 ( 4.621 -4.745 17.565) 18.773 8.557 ( 4.024 -0.319 2.522) 4.760 9.255 ( -3.366 9.109 13.858) 16.922 10.635 ( 1.980 -9.199 -19.861) 21.977 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.852 ( 1.205 1.002 -28.044) 28.088 4.633 ( -29.793 -0.432 4.974) 30.208 5.670 ( 0.044 21.280 6.654) 22.296 6.327 ( 13.608 -14.113 -4.969) 20.224 7.450 ( 18.659 -7.512 2.836) 20.313 7.982 ( 3.239 -6.885 24.776) 25.918 8.533 ( 4.694 0.373 1.998) 5.115 9.412 ( 7.520 -4.859 8.419) 12.289 10.471 ( -11.786 7.308 -11.975) 18.323 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.546 ( 3.684 -1.207 -20.955) 21.310 5.007 ( -28.543 -1.979 4.706) 28.996 5.672 ( 10.586 -23.649 1.030) 25.930 6.198 ( 6.079 25.623 -3.047) 26.510 7.110 ( 24.701 -11.135 -0.510) 27.100 8.089 ( 4.901 -9.038 17.535) 20.327 8.507 ( 4.356 0.978 1.342) 4.662 9.218 ( 11.173 -12.788 0.240) 16.984 10.744 ( -18.384 17.810 -1.394) 25.634 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( 7.126 -4.196 -11.368) 14.058 5.097 ( 17.985 -27.879 3.707) 33.383 5.426 ( -30.599 -5.978 -2.908) 31.313 6.441 ( 6.440 25.688 1.123) 26.507 6.640 ( 29.673 -12.295 -2.983) 32.258 8.059 ( 6.049 -10.419 8.043) 14.486 8.489 ( 3.140 1.391 0.583) 3.483 8.965 ( 8.429 -11.084 -0.207) 13.927 11.162 ( -17.692 18.359 0.973) 25.515 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( 11.283 -7.677 -0.000) 13.647 4.515 ( 21.636 -33.127 0.000) 39.567 5.740 ( -31.500 -3.005 0.000) 31.643 6.053 ( 38.281 -15.542 -0.000) 41.315 6.688 ( 4.587 23.481 -0.000) 23.924 7.915 ( 6.205 -9.928 0.000) 11.707 8.482 ( 1.634 1.545 -0.000) 2.248 8.776 ( 6.058 -8.096 0.000) 10.112 11.555 ( -15.453 16.312 -0.000) 22.469 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 0.000 2.429 16.260) 16.441 3.394 ( 0.000 25.152 16.647) 30.162 4.792 ( -0.000 2.259 -36.276) 36.347 6.943 ( 0.000 -2.089 50.860) 50.903 7.508 ( -0.000 -5.951 3.692) 7.003 7.630 ( 0.000 5.195 2.920) 5.959 8.597 ( 0.000 -0.293 3.083) 3.097 8.614 ( 0.000 1.717 2.635) 3.145 11.796 ( -0.000 -7.680 -16.822) 18.492 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.367 ( -10.857 1.458 12.346) 16.505 3.903 ( -2.262 31.714 13.063) 34.373 4.419 ( -0.952 3.177 -35.924) 36.077 7.432 ( 3.671 -8.001 16.260) 18.489 7.458 ( 1.654 -5.175 32.830) 33.277 7.749 ( -2.202 6.447 3.732) 7.768 8.626 ( 1.231 -0.019 3.300) 3.522 8.687 ( -1.731 4.304 3.472) 5.794 11.466 ( 3.412 -10.940 -19.219) 22.377 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.668 ( -19.553 0.021 8.681) 21.394 4.077 ( -1.523 3.704 -33.639) 33.877 4.436 ( -2.514 34.737 9.093) 35.995 7.278 ( 7.491 -12.846 1.781) 14.977 7.851 ( 5.915 -2.965 30.394) 31.106 7.886 ( -3.076 1.174 14.350) 14.723 8.641 ( 3.018 0.379 3.138) 4.370 8.854 ( -6.007 9.099 5.858) 12.377 11.046 ( 5.845 -13.134 -21.184) 25.602 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.781 ( -1.578 3.697 -29.044) 29.321 4.001 ( -26.000 -1.313 5.649) 26.639 4.939 ( -1.409 35.337 5.752) 35.830 7.019 ( 10.677 -16.644 0.164) 19.775 7.883 ( 8.775 -1.470 5.040) 10.225 8.193 ( 1.128 -7.423 32.809) 33.657 8.637 ( 4.965 0.706 3.215) 5.957 9.162 ( -10.384 13.748 8.399) 19.167 10.576 ( 6.223 -13.220 -22.389) 26.735 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( -0.796 3.025 -21.704) 21.928 4.351 ( -30.446 -2.374 3.372) 30.724 5.394 ( 0.171 34.318 3.682) 34.515 6.664 ( 13.849 -20.293 -1.466) 24.612 7.754 ( 14.690 -5.530 2.755) 15.937 8.398 ( 2.681 -9.983 23.721) 25.875 8.620 ( 6.749 0.407 4.452) 8.095 9.524 ( -5.937 8.404 9.744) 14.171 10.164 ( -1.705 -4.048 -21.113) 21.565 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 0.879 1.506 -11.687) 11.817 4.709 ( -33.013 -3.029 1.693) 33.195 5.793 ( 1.939 30.885 3.593) 31.154 6.219 ( 16.552 -22.451 -3.461) 28.107 7.492 ( 20.797 -8.937 0.925) 22.655 8.436 ( 4.136 -10.784 11.000) 15.950 8.588 ( 7.522 -0.838 3.819) 8.478 9.472 ( 9.671 -13.182 -1.733) 16.441 10.282 ( -19.676 19.958 -3.964) 28.305 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.293 ( 3.548 -0.934 -0.000) 3.669 5.063 ( -33.916 -3.185 0.000) 34.065 5.685 ( 19.255 -28.660 0.000) 34.528 6.156 ( 2.818 30.931 -0.000) 31.060 7.107 ( 27.112 -11.713 -0.000) 29.534 8.310 ( 5.843 -12.317 0.000) 13.633 8.528 ( 5.507 0.776 -0.000) 5.562 9.196 ( 9.161 -13.051 0.000) 15.946 10.732 ( -19.663 20.710 -0.000) 28.558 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.429 ( 0.000 0.102 11.038) 11.038 3.712 ( 0.000 23.871 11.386) 26.448 3.986 ( -0.000 2.282 -33.824) 33.900 7.578 ( -0.000 -4.318 2.435) 4.957 7.681 ( 0.000 5.458 1.938) 5.792 8.029 ( 0.000 -4.599 44.369) 44.607 8.671 ( 0.000 1.662 2.331) 2.862 8.672 ( 0.000 0.785 3.608) 3.693 11.360 ( -0.000 -7.507 -21.671) 22.934 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.591 ( -11.078 -1.250 7.173) 13.257 3.664 ( -1.041 3.252 -29.054) 29.254 4.139 ( -0.672 30.894 7.797) 31.870 7.494 ( 6.498 -7.581 1.724) 10.132 7.818 ( -5.575 6.660 2.569) 9.057 8.404 ( 2.264 -6.971 35.300) 36.053 8.700 ( 3.139 2.261 3.474) 5.200 8.779 ( -4.096 3.699 6.333) 8.401 10.983 ( 3.329 -10.473 -23.177) 25.650 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.427 ( -1.610 3.858 -21.948) 22.342 3.815 ( -20.343 -2.569 4.279) 20.946 4.587 ( -0.284 34.780 4.375) 35.056 7.305 ( 9.858 -11.939 0.709) 15.499 7.955 ( -1.385 3.028 2.487) 4.156 8.613 ( 0.674 -5.202 14.626) 15.538 8.768 ( 5.051 1.740 16.435) 17.282 8.986 ( -7.377 7.006 7.243) 12.489 10.538 ( 5.752 -12.376 -22.749) 26.529 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( -1.612 3.895 -11.848) 12.575 4.085 ( -27.157 -3.399 1.847) 27.431 5.024 ( 0.470 36.325 1.832) 36.375 7.019 ( 12.585 -16.689 -0.061) 20.903 7.947 ( 7.061 -2.343 1.318) 7.555 8.631 ( 3.159 -1.752 2.643) 4.476 8.911 ( 6.711 -8.546 19.709) 22.506 9.302 ( -15.224 17.326 3.793) 23.374 10.087 ( 6.956 -12.855 -17.600) 22.878 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( -0.833 3.160 -0.000) 3.268 4.389 ( -31.431 -3.576 0.000) 31.634 5.435 ( 1.155 35.984 -0.000) 36.003 6.646 ( 15.052 -21.343 0.000) 26.117 7.783 ( 14.381 -6.114 -0.000) 15.626 8.584 ( 3.860 -2.181 -0.000) 4.434 8.818 ( 8.798 -10.799 0.000) 13.929 9.724 ( 9.012 -14.132 0.000) 16.761 9.778 ( -20.332 21.897 -0.000) 29.881 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( -0.000 2.346 -22.079) 22.204 3.617 ( 0.000 -1.456 5.559) 5.746 3.906 ( 0.000 22.943 5.733) 23.648 7.619 ( -0.000 -3.022 1.191) 3.248 7.712 ( 0.000 6.119 0.895) 6.184 8.690 ( 0.000 -1.590 4.533) 4.803 8.714 ( 0.000 1.519 1.364) 2.042 8.997 ( 0.000 -3.386 33.332) 33.503 10.831 ( -0.000 -6.866 -24.126) 25.084 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -1.007 3.359 -11.944) 12.448 3.703 ( -11.273 -2.717 2.463) 11.855 4.256 ( 0.196 30.310 2.572) 30.420 7.520 ( 8.025 -6.609 0.540) 10.410 7.858 ( -7.259 6.996 0.944) 10.126 8.706 ( 1.520 -0.270 1.566) 2.199 8.776 ( -2.708 5.493 1.573) 6.323 9.253 ( 2.481 -7.541 23.283) 24.600 10.470 ( 3.031 -9.298 -18.792) 21.185 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( -1.612 3.944 -0.000) 4.261 3.863 ( -20.626 -3.478 0.000) 20.918 4.636 ( 0.478 34.741 -0.000) 34.744 7.312 ( 10.738 -11.612 0.000) 15.815 7.984 ( -1.925 2.743 -0.000) 3.351 8.687 ( 2.950 -0.156 -0.000) 2.954 8.963 ( -10.069 13.100 -0.000) 16.522 9.247 ( 5.065 -10.132 0.000) 11.327 10.186 ( 5.491 -11.256 0.000) 12.524 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 0.000 2.406 0.000) 2.406 3.680 ( -0.000 -2.019 0.000) 2.019 3.971 ( 0.000 22.582 0.000) 22.582 7.632 ( -0.000 -2.529 0.000) 2.529 7.722 ( 0.000 6.392 0.000) 6.392 8.725 ( 0.000 0.097 0.000) 0.097 8.730 ( 0.000 1.452 0.000) 1.452 9.500 ( -0.000 -5.973 -0.000) 5.973 10.449 ( -0.000 -6.035 0.000) 6.035 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 0.000 7.959 16.735) 18.531 3.714 ( 0.000 36.342 19.672) 41.325 5.655 ( -0.000 3.792 -32.999) 33.216 5.813 ( 0.000 6.176 49.298) 49.683 7.146 ( -0.000 -16.281 5.698) 17.249 7.705 ( 0.000 8.372 4.623) 9.563 8.517 ( 0.000 -1.323 1.916) 2.328 8.627 ( 0.000 4.845 3.348) 5.890 11.888 ( -0.000 -12.898 -13.204) 18.458 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( -11.128 5.501 12.293) 17.470 4.350 ( -1.477 35.933 18.070) 40.248 5.318 ( -0.237 4.303 -34.678) 34.945 6.413 ( -1.026 5.537 43.272) 43.636 7.000 ( 0.421 -20.360 5.329) 21.050 7.835 ( 4.363 9.112 4.759) 11.167 8.526 ( 0.417 -1.640 3.087) 3.520 8.744 ( 0.111 8.056 5.068) 9.518 11.549 ( 2.325 -15.527 -15.803) 22.277 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.500 ( -20.150 2.794 8.251) 21.952 4.884 ( 2.874 16.631 -5.925) 17.888 5.040 ( -3.827 21.156 -13.569) 25.423 6.793 ( 1.492 -23.670 5.149) 24.269 6.932 ( -0.556 4.548 35.241) 35.538 7.901 ( 10.649 7.302 4.576) 13.699 8.539 ( 1.351 -1.566 4.075) 4.570 8.935 ( -1.014 11.569 8.629) 14.469 11.140 ( 3.082 -16.721 -17.970) 24.739 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.860 ( -26.788 0.421 5.055) 27.264 4.590 ( 1.634 2.749 -32.856) 33.011 5.490 ( 1.045 28.293 11.362) 30.507 6.539 ( 2.044 -23.115 1.999) 23.291 7.335 ( 1.650 2.485 29.248) 29.400 7.855 ( 16.750 3.910 3.692) 17.592 8.550 ( 2.627 -0.967 4.339) 5.164 9.206 ( 0.009 11.678 12.493) 17.102 10.729 ( -0.233 -13.999 -18.515) 23.213 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.223 ( -14.546 0.000 -14.546) 20.571 4.229 ( -13.691 -0.000 -13.691) 19.362 5.757 ( 7.678 -0.000 7.678) 10.858 6.362 ( 0.623 0.000 0.623) 0.881 7.558 ( 14.584 0.000 14.584) 20.624 7.750 ( 11.171 0.000 11.171) 15.798 8.554 ( 3.779 0.000 3.779) 5.344 9.375 ( 8.828 0.000 8.828) 12.485 10.515 ( -11.693 0.000 -11.693) 16.536 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 0.000 3.272 12.709) 13.123 4.117 ( 0.000 36.357 15.681) 39.594 4.864 ( -0.000 4.011 -36.234) 36.455 6.900 ( 0.000 -1.042 46.404) 46.416 7.270 ( -0.000 -15.579 5.110) 16.396 7.796 ( 0.000 9.248 3.523) 9.896 8.584 ( 0.000 -0.942 3.888) 4.000 8.705 ( 0.000 6.718 3.450) 7.552 11.547 ( -0.000 -14.024 -17.096) 22.112 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( -11.192 0.885 8.608) 14.147 4.506 ( -0.299 4.595 -35.379) 35.677 4.705 ( -0.998 37.139 12.538) 39.211 7.110 ( 2.166 -20.004 4.347) 20.585 7.370 ( 0.691 -2.649 40.676) 40.768 7.932 ( 3.547 9.620 3.927) 10.980 8.618 ( 1.183 -0.746 4.737) 4.939 8.860 ( -2.343 10.842 5.033) 12.181 11.153 ( 2.450 -16.424 -19.265) 25.434 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.652 ( -20.714 -1.375 5.204) 21.401 4.171 ( -0.431 4.459 -33.307) 33.607 5.253 ( 0.344 35.891 9.976) 37.253 6.866 ( 4.210 -23.397 2.296) 23.884 7.743 ( 2.141 -4.311 34.914) 35.244 7.990 ( 10.527 6.653 3.332) 12.891 8.643 ( 3.035 -0.303 4.772) 5.664 9.131 ( -6.498 14.523 8.242) 17.918 10.701 ( 2.933 -16.882 -20.834) 26.975 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.867 ( -0.114 3.724 -28.269) 28.514 3.949 ( -27.477 -2.996 2.393) 27.743 5.721 ( 2.986 30.790 8.309) 32.031 6.545 ( 6.043 -23.553 -0.945) 24.334 7.897 ( 20.014 2.693 5.689) 20.981 8.028 ( 1.121 -6.347 25.058) 25.874 8.648 ( 4.823 0.193 4.122) 6.347 9.464 ( -3.638 10.216 9.694) 14.545 10.291 ( -3.514 -9.610 -19.912) 22.388 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.608 ( 1.895 2.489 -21.307) 21.535 4.271 ( -32.591 -4.219 1.229) 32.886 5.934 ( 10.624 -12.047 7.493) 17.723 6.311 ( 3.306 13.630 -4.197) 14.640 7.689 ( 25.823 -0.015 1.895) 25.892 8.175 ( 3.075 -9.388 19.449) 21.814 8.631 ( 5.893 0.569 2.926) 6.604 9.454 ( 9.082 -12.162 -2.193) 15.336 10.320 ( -18.911 15.238 -4.876) 24.771 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( 4.526 0.369 -11.455) 12.322 4.614 ( -35.133 -4.774 0.488) 35.459 5.517 ( 14.344 -33.297 0.854) 36.266 6.549 ( 4.087 28.878 -0.253) 29.166 7.362 ( 32.030 -2.433 0.614) 32.129 8.175 ( 4.483 -11.569 9.065) 15.366 8.597 ( 5.852 0.963 1.316) 6.075 9.152 ( 7.844 -14.266 -3.052) 16.564 10.740 ( -19.707 19.736 0.583) 27.897 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( 8.110 -2.444 -0.000) 8.470 4.949 ( 16.638 -35.786 0.000) 39.465 4.966 ( -35.909 -4.752 0.000) 36.222 6.804 ( 5.190 25.295 -0.000) 25.822 6.928 ( 38.377 -4.148 -0.000) 38.600 8.035 ( 4.621 -11.668 0.000) 12.550 8.556 ( 4.737 1.411 -0.000) 4.943 8.914 ( 5.979 -11.349 0.000) 12.828 11.177 ( -18.031 18.359 -0.000) 25.733 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( 0.000 -0.488 8.366) 8.380 4.059 ( -0.000 4.111 -33.743) 33.993 4.414 ( 0.000 36.036 10.458) 37.523 7.372 ( -0.000 -14.667 3.815) 15.155 7.833 ( 0.000 3.953 14.306) 14.842 7.927 ( 0.000 -0.048 29.280) 29.280 8.685 ( 0.000 0.142 4.991) 4.993 8.777 ( 0.000 8.259 2.822) 8.728 11.114 ( -0.000 -14.032 -21.175) 25.402 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.548 ( -11.354 -2.490 4.908) 12.618 3.756 ( -0.624 4.699 -29.089) 29.473 4.934 ( 0.142 37.624 7.395) 38.344 7.191 ( 4.115 -19.644 2.738) 20.256 7.997 ( 1.323 8.899 3.611) 9.694 8.240 ( 2.761 -6.786 33.107) 33.907 8.732 ( 2.750 0.230 5.828) 6.448 8.963 ( -5.870 12.764 3.954) 14.595 10.681 ( 2.550 -16.026 -22.223) 27.517 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( -0.681 4.752 -21.722) 22.247 3.739 ( -21.102 -4.023 2.403) 21.616 5.419 ( 1.262 37.286 4.746) 37.608 6.902 ( 7.099 -23.748 0.999) 24.806 8.049 ( 10.475 5.944 1.847) 12.185 8.453 ( 2.756 -8.462 24.718) 26.272 8.760 ( 4.828 -0.976 7.178) 8.706 9.289 ( -11.801 16.902 5.354) 21.298 10.212 ( 3.305 -15.926 -21.551) 27.000 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( 0.121 4.159 -11.718) 12.434 3.988 ( -28.468 -4.943 0.848) 28.906 5.853 ( 2.563 35.355 3.121) 35.585 6.519 ( 9.803 -27.162 -0.890) 28.891 7.943 ( 18.701 2.421 0.805) 18.874 8.528 ( 4.203 -8.826 12.330) 15.735 8.751 ( 6.181 -3.431 5.901) 9.209 9.619 ( 0.095 -2.706 3.585) 4.493 9.881 ( -12.432 7.224 -13.375) 19.638 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( 1.814 2.710 -0.000) 3.262 4.285 ( -33.144 -5.186 0.000) 33.547 6.047 ( 12.605 -31.362 0.000) 33.800 6.233 ( 3.381 33.458 -0.000) 33.629 7.708 ( 25.615 -0.298 -0.000) 25.616 8.428 ( 5.217 -11.906 0.000) 12.999 8.677 ( 6.674 -1.235 -0.000) 6.787 9.381 ( 7.043 -15.738 0.000) 17.242 10.275 ( -20.579 21.658 -0.000) 29.875 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.408 ( -0.000 4.216 -21.893) 22.295 3.567 ( -0.000 -2.912 4.049) 4.987 4.589 ( -0.000 35.495 5.074) 35.856 7.439 ( 0.000 -13.938 2.038) 14.086 7.907 ( -0.000 10.839 1.637) 10.962 8.628 ( -0.000 -4.150 14.514) 15.096 8.828 ( 0.000 9.252 1.582) 9.386 8.901 ( -0.000 -4.503 21.526) 21.992 10.605 ( 0.000 -12.994 -22.886) 26.318 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( -0.622 4.860 -11.836) 12.810 3.623 ( -11.459 -4.261 1.605) 12.330 5.043 ( 0.601 37.603 2.349) 37.682 7.232 ( 5.424 -19.348 0.936) 20.116 8.046 ( 1.971 9.890 1.095) 10.144 8.692 ( 1.700 -1.169 4.882) 5.300 8.991 ( -1.440 7.140 8.416) 11.130 9.065 ( -2.835 -2.547 11.403) 12.023 10.199 ( 2.624 -14.417 -17.082) 22.506 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.267 ( -0.639 4.894 -0.000) 4.935 3.766 ( -21.289 -4.958 0.000) 21.858 5.472 ( 1.448 37.794 -0.000) 37.822 6.913 ( 8.267 -23.945 0.000) 25.332 8.070 ( 10.719 5.735 -0.000) 12.156 8.678 ( 3.744 -1.230 -0.000) 3.941 8.975 ( 4.929 -11.648 0.000) 12.648 9.359 ( -15.699 19.487 -0.000) 25.024 9.882 ( 4.793 -15.407 0.000) 16.135 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 0.000 4.337 0.000) 4.337 3.613 ( -0.000 -3.794 0.000) 3.794 4.646 ( 0.000 35.221 0.000) 35.221 7.462 ( -0.000 -13.663 0.000) 13.663 7.926 ( 0.000 11.353 0.000) 11.353 8.728 ( 0.000 0.085 0.000) 0.085 8.846 ( 0.000 9.593 0.000) 9.593 9.307 ( -0.000 -10.751 -0.000) 10.751 10.249 ( -0.000 -11.530 0.000) 11.530 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( -0.000 -1.640 5.021) 5.282 4.166 ( -0.000 5.152 -33.575) 33.968 5.260 ( -0.000 37.329 10.696) 38.832 6.911 ( 0.000 -25.761 4.074) 26.082 7.758 ( -0.000 -4.221 33.980) 34.241 8.139 ( -0.000 12.607 5.175) 13.628 8.679 ( 0.000 -0.513 5.735) 5.758 9.037 ( 0.000 14.069 4.732) 14.843 10.738 ( 0.000 -18.884 -20.743) 28.051 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.479 ( -11.541 -3.600 2.365) 12.318 3.870 ( 0.003 5.286 -28.891) 29.370 5.774 ( 1.341 35.316 8.251) 36.292 6.625 ( 1.500 -29.568 2.547) 29.716 8.042 ( 0.248 -5.359 25.806) 26.358 8.283 ( 11.440 10.878 6.582) 17.104 8.728 ( 1.975 -0.185 5.431) 5.782 9.308 ( -6.859 16.550 5.713) 18.804 10.275 ( 0.527 -19.376 -21.123) 28.669 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.626 ( -10.395 0.000 -10.395) 14.701 3.648 ( -10.374 -0.000 -10.373) 14.670 6.137 ( 7.397 -0.000 7.397) 10.461 6.339 ( -0.821 0.000 -0.821) 1.161 8.181 ( 8.351 0.000 8.351) 11.810 8.292 ( 15.128 -0.000 15.128) 21.395 8.748 ( 4.057 0.000 4.057) 5.737 9.586 ( 0.676 0.000 0.676) 0.956 9.930 ( -13.067 -0.000 -13.067) 18.479 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.482 ( -0.000 -3.547 0.583) 3.594 3.522 ( -0.000 4.694 -20.012) 20.555 5.435 ( -0.000 37.954 4.932) 38.273 6.983 ( -0.000 -25.938 2.213) 26.033 8.174 ( -0.000 11.428 3.849) 12.059 8.504 ( -0.000 -5.696 22.887) 23.585 8.819 ( 0.000 -2.438 8.163) 8.519 9.121 ( 0.000 15.843 2.599) 16.055 10.254 ( 0.000 -17.727 -21.097) 27.556 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.389 ( -0.114 5.426 -11.627) 12.832 3.515 ( -11.510 -5.183 0.636) 12.639 5.895 ( 0.984 36.631 2.587) 36.735 6.663 ( 3.090 -30.240 0.849) 30.410 8.284 ( 9.260 9.614 2.079) 13.509 8.623 ( 3.823 -5.376 12.762) 14.366 8.850 ( 2.298 -4.623 6.087) 7.981 9.402 ( -10.496 18.151 2.496) 21.116 9.832 ( 1.442 -17.493 -15.127) 23.171 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 0.675 4.942 -0.000) 4.988 3.645 ( -21.540 -5.579 0.000) 22.251 6.254 ( 5.800 -33.564 0.000) 34.061 6.295 ( 1.951 34.163 -0.000) 34.219 8.227 ( 18.315 6.649 -0.000) 19.485 8.559 ( 6.798 -9.577 0.000) 11.744 8.803 ( 4.142 -1.948 -0.000) 4.578 9.506 ( 3.800 -17.411 0.000) 17.821 9.819 ( -18.856 20.354 -0.000) 27.746 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.259 ( 0.000 5.463 0.000) 5.463 3.512 ( -0.000 -5.082 0.000) 5.082 5.489 ( 0.000 38.065 0.000) 38.065 7.008 ( -0.000 -25.989 0.000) 25.989 8.213 ( 0.000 13.289 0.000) 13.289 8.726 ( -0.000 -0.479 0.000) 0.479 9.036 ( -0.000 -12.353 -0.000) 12.353 9.151 ( 0.000 16.456 0.000) 16.456 9.936 ( -0.000 -15.830 0.000) 15.830 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( -0.000 -0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 6.318 ( -0.000 -34.349 0.000) 34.349 6.318 ( 0.000 34.349 0.000) 34.349 8.428 ( 0.000 -0.000 0.000) 0.000 8.696 ( -0.000 -0.000 -0.000) 0.000 8.855 ( 0.000 0.000 0.000) 0.000 9.549 ( -0.000 -17.976 0.000) 17.976 9.549 ( 0.000 17.976 0.000) 17.976 =================== 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 3/36864 10.0 13833.698 13833.698 13833.698 -0.000 -0.000 0.000 3/36864 20.0 2621.721 2621.721 2621.721 -0.000 -0.000 0.000 3/36864 30.0 681.485 681.485 681.485 -0.000 -0.000 0.000 3/36864 40.0 272.896 272.896 272.896 -0.000 -0.000 0.000 3/36864 50.0 144.231 144.231 144.231 -0.000 -0.000 0.000 3/36864 60.0 90.856 90.856 90.856 -0.000 -0.000 0.000 3/36864 70.0 64.188 64.188 64.188 -0.000 -0.000 0.000 3/36864 80.0 49.008 49.008 49.008 -0.000 -0.000 0.000 3/36864 90.0 39.496 39.496 39.496 -0.000 -0.000 0.000 3/36864 100.0 33.083 33.083 33.083 -0.000 -0.000 0.000 3/36864 110.0 28.505 28.505 28.505 -0.000 -0.000 0.000 3/36864 120.0 25.086 25.086 25.086 -0.000 -0.000 0.000 3/36864 130.0 22.438 22.438 22.438 -0.000 -0.000 0.000 3/36864 140.0 20.326 20.326 20.326 -0.000 -0.000 0.000 3/36864 150.0 18.600 18.600 18.600 -0.000 -0.000 0.000 3/36864 160.0 17.162 17.162 17.162 -0.000 -0.000 0.000 3/36864 170.0 15.943 15.943 15.943 -0.000 -0.000 0.000 3/36864 180.0 14.896 14.896 14.896 -0.000 -0.000 0.000 3/36864 190.0 13.986 13.986 13.986 -0.000 -0.000 0.000 3/36864 200.0 13.186 13.186 13.186 -0.000 -0.000 0.000 3/36864 210.0 12.477 12.477 12.477 -0.000 -0.000 0.000 3/36864 220.0 11.845 11.845 11.845 -0.000 -0.000 0.000 3/36864 230.0 11.276 11.276 11.276 -0.000 -0.000 0.000 3/36864 240.0 10.761 10.761 10.761 -0.000 -0.000 0.000 3/36864 250.0 10.293 10.293 10.293 -0.000 -0.000 0.000 3/36864 260.0 9.866 9.866 9.866 -0.000 -0.000 0.000 3/36864 270.0 9.474 9.474 9.474 -0.000 -0.000 0.000 3/36864 280.0 9.113 9.113 9.113 -0.000 -0.000 0.000 3/36864 290.0 8.779 8.779 8.779 -0.000 -0.000 0.000 3/36864 300.0 8.469 8.469 8.469 -0.000 -0.000 0.000 3/36864 310.0 8.181 8.181 8.181 -0.000 -0.000 0.000 3/36864 320.0 7.913 7.913 7.913 -0.000 -0.000 0.000 3/36864 330.0 7.662 7.662 7.662 -0.000 -0.000 0.000 3/36864 340.0 7.426 7.426 7.426 -0.000 -0.000 0.000 3/36864 350.0 7.205 7.205 7.205 -0.000 -0.000 0.000 3/36864 360.0 6.997 6.997 6.997 -0.000 -0.000 0.000 3/36864 370.0 6.801 6.801 6.801 -0.000 -0.000 0.000 3/36864 380.0 6.616 6.616 6.616 -0.000 -0.000 0.000 3/36864 390.0 6.441 6.441 6.441 -0.000 -0.000 0.000 3/36864 400.0 6.275 6.275 6.275 -0.000 -0.000 0.000 3/36864 410.0 6.117 6.117 6.117 -0.000 -0.000 0.000 3/36864 420.0 5.968 5.968 5.968 -0.000 -0.000 0.000 3/36864 430.0 5.825 5.825 5.825 -0.000 -0.000 0.000 3/36864 440.0 5.689 5.689 5.689 -0.000 -0.000 0.000 3/36864 450.0 5.560 5.560 5.560 -0.000 -0.000 0.000 3/36864 460.0 5.436 5.436 5.436 -0.000 -0.000 0.000 3/36864 470.0 5.318 5.318 5.318 -0.000 -0.000 0.000 3/36864 480.0 5.205 5.205 5.205 -0.000 -0.000 0.000 3/36864 490.0 5.097 5.097 5.097 -0.000 -0.000 0.000 3/36864 500.0 4.993 4.993 4.993 -0.000 -0.000 0.000 3/36864 510.0 4.893 4.893 4.893 -0.000 -0.000 0.000 3/36864 520.0 4.797 4.797 4.797 -0.000 -0.000 0.000 3/36864 530.0 4.705 4.705 4.705 -0.000 -0.000 0.000 3/36864 540.0 4.617 4.617 4.617 -0.000 -0.000 0.000 3/36864 550.0 4.531 4.531 4.531 -0.000 -0.000 0.000 3/36864 560.0 4.449 4.449 4.449 -0.000 -0.000 0.000 3/36864 570.0 4.370 4.370 4.370 -0.000 -0.000 0.000 3/36864 580.0 4.294 4.294 4.294 -0.000 -0.000 0.000 3/36864 590.0 4.220 4.220 4.220 -0.000 -0.000 0.000 3/36864 600.0 4.149 4.149 4.149 -0.000 -0.000 0.000 3/36864 610.0 4.080 4.080 4.080 -0.000 -0.000 0.000 3/36864 620.0 4.013 4.013 4.013 -0.000 -0.000 0.000 3/36864 630.0 3.949 3.949 3.949 -0.000 -0.000 0.000 3/36864 640.0 3.886 3.886 3.886 -0.000 -0.000 0.000 3/36864 650.0 3.826 3.826 3.826 -0.000 -0.000 0.000 3/36864 660.0 3.767 3.767 3.767 -0.000 -0.000 0.000 3/36864 670.0 3.710 3.710 3.710 -0.000 -0.000 0.000 3/36864 680.0 3.655 3.655 3.655 -0.000 -0.000 0.000 3/36864 690.0 3.602 3.602 3.602 -0.000 -0.000 0.000 3/36864 700.0 3.550 3.550 3.550 -0.000 -0.000 0.000 3/36864 710.0 3.499 3.499 3.499 -0.000 -0.000 0.000 3/36864 720.0 3.450 3.450 3.450 -0.000 -0.000 0.000 3/36864 730.0 3.403 3.403 3.403 -0.000 -0.000 0.000 3/36864 740.0 3.356 3.356 3.356 -0.000 -0.000 0.000 3/36864 750.0 3.311 3.311 3.311 -0.000 -0.000 0.000 3/36864 760.0 3.267 3.267 3.267 -0.000 -0.000 0.000 3/36864 770.0 3.224 3.224 3.224 -0.000 -0.000 0.000 3/36864 780.0 3.183 3.183 3.183 -0.000 -0.000 0.000 3/36864 790.0 3.142 3.142 3.142 -0.000 -0.000 0.000 3/36864 800.0 3.103 3.103 3.103 -0.000 -0.000 0.000 3/36864 810.0 3.064 3.064 3.064 -0.000 -0.000 0.000 3/36864 820.0 3.026 3.026 3.026 -0.000 -0.000 0.000 3/36864 830.0 2.990 2.990 2.990 -0.000 -0.000 0.000 3/36864 840.0 2.954 2.954 2.954 -0.000 -0.000 0.000 3/36864 850.0 2.919 2.919 2.919 -0.000 -0.000 0.000 3/36864 860.0 2.885 2.885 2.885 -0.000 -0.000 0.000 3/36864 870.0 2.851 2.851 2.851 -0.000 -0.000 0.000 3/36864 880.0 2.819 2.819 2.819 -0.000 -0.000 0.000 3/36864 890.0 2.787 2.787 2.787 -0.000 -0.000 0.000 3/36864 900.0 2.756 2.756 2.756 -0.000 -0.000 0.000 3/36864 910.0 2.725 2.725 2.725 -0.000 -0.000 0.000 3/36864 920.0 2.696 2.696 2.696 -0.000 -0.000 0.000 3/36864 930.0 2.666 2.666 2.666 -0.000 -0.000 0.000 3/36864 940.0 2.638 2.638 2.638 -0.000 -0.000 0.000 3/36864 950.0 2.610 2.610 2.610 -0.000 -0.000 0.000 3/36864 960.0 2.583 2.583 2.583 -0.000 -0.000 0.000 3/36864 970.0 2.556 2.556 2.556 -0.000 -0.000 0.000 3/36864 980.0 2.530 2.530 2.530 -0.000 -0.000 0.000 3/36864 990.0 2.504 2.504 2.504 -0.000 -0.000 0.000 3/36864 1000.0 2.479 2.479 2.479 -0.000 -0.000 0.000 3/36864 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:08:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|