----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:29:19]------------------------- 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: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.986649885000000 4.986649885000000 b 4.986649885000000 0.000000000000000 4.986649885000000 c 4.986649885000000 4.986649885000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 2 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 3 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 *5 S 0.88410676166737 0.88410676166737 0.34767971499789 32.065 6 S 0.36589323833263 0.90232028500211 0.36589323833263 32.065 7 S 0.88410676166737 0.34767971499789 0.88410676166737 32.065 8 S 0.36589323833263 0.36589323833263 0.90232028500211 32.065 9 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 10 S 0.90232028500211 0.36589323833263 0.36589323833263 32.065 11 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 12 S 0.34767971499789 0.88410676166737 0.88410676166737 32.065 *13 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.973299770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.973299770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.973299770000001 Atomic positions (fractional): *1 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 1 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 2 3 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 3 4 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 4 5 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 1 6 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 2 7 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 3 8 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 4 9 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 1 10 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 2 11 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 3 12 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 4 13 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 1 14 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 2 15 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 3 16 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 4 *17 S 0.11589323833263 0.11589323833263 0.88410676166737 32.065 > 5 18 S 0.13410676166737 0.86589323833263 0.63410676166737 32.065 > 6 19 S 0.11589323833263 0.38410676166737 0.61589323833263 32.065 > 7 20 S 0.63410676166737 0.13410676166737 0.86589323833263 32.065 > 8 21 S 0.36589323833263 0.86589323833263 0.86589323833263 32.065 > 9 22 S 0.86589323833263 0.13410676166737 0.63410676166737 32.065 > 10 23 S 0.38410676166737 0.38410676166737 0.88410676166737 32.065 > 11 24 S 0.38410676166737 0.11589323833263 0.61589323833263 32.065 > 12 25 S 0.11589323833263 0.61589323833263 0.38410676166737 32.065 > 5 26 S 0.13410676166737 0.36589323833263 0.13410676166737 32.065 > 6 27 S 0.11589323833263 0.88410676166737 0.11589323833263 32.065 > 7 28 S 0.63410676166737 0.63410676166737 0.36589323833263 32.065 > 8 29 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 > 9 30 S 0.86589323833263 0.63410676166737 0.13410676166737 32.065 > 10 31 S 0.38410676166737 0.88410676166737 0.38410676166737 32.065 > 11 32 S 0.38410676166737 0.61589323833263 0.11589323833263 32.065 > 12 33 S 0.61589323833263 0.11589323833263 0.38410676166737 32.065 > 5 34 S 0.63410676166737 0.86589323833263 0.13410676166737 32.065 > 6 35 S 0.61589323833263 0.38410676166737 0.11589323833263 32.065 > 7 36 S 0.13410676166737 0.13410676166737 0.36589323833263 32.065 > 8 37 S 0.86589323833263 0.86589323833263 0.36589323833263 32.065 > 9 38 S 0.36589323833263 0.13410676166737 0.13410676166737 32.065 > 10 39 S 0.88410676166737 0.38410676166737 0.38410676166737 32.065 > 11 40 S 0.88410676166737 0.11589323833263 0.11589323833263 32.065 > 12 41 S 0.61589323833263 0.61589323833263 0.88410676166737 32.065 > 5 42 S 0.63410676166737 0.36589323833263 0.63410676166737 32.065 > 6 43 S 0.61589323833263 0.88410676166737 0.61589323833263 32.065 > 7 44 S 0.13410676166737 0.63410676166737 0.86589323833263 32.065 > 8 45 S 0.86589323833263 0.36589323833263 0.86589323833263 32.065 > 9 46 S 0.36589323833263 0.63410676166737 0.63410676166737 32.065 > 10 47 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 > 11 48 S 0.88410676166737 0.61589323833263 0.61589323833263 32.065 > 12 *49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 13 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 14 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 13 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 14 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 13 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 14 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 13 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.973299770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.973299770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.973299770000001 Atomic positions (fractional): *1 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 1 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 2 3 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 3 4 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 4 5 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 1 6 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 2 7 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 3 8 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 4 9 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 1 10 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 2 11 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 3 12 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 4 13 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 1 14 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 2 15 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 3 16 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 4 *17 S 0.11589323833263 0.11589323833263 0.88410676166737 32.065 > 5 18 S 0.13410676166737 0.86589323833263 0.63410676166737 32.065 > 6 19 S 0.11589323833263 0.38410676166737 0.61589323833263 32.065 > 7 20 S 0.63410676166737 0.13410676166737 0.86589323833263 32.065 > 8 21 S 0.36589323833263 0.86589323833263 0.86589323833263 32.065 > 9 22 S 0.86589323833263 0.13410676166737 0.63410676166737 32.065 > 10 23 S 0.38410676166737 0.38410676166737 0.88410676166737 32.065 > 11 24 S 0.38410676166737 0.11589323833263 0.61589323833263 32.065 > 12 25 S 0.11589323833263 0.61589323833263 0.38410676166737 32.065 > 5 26 S 0.13410676166737 0.36589323833263 0.13410676166737 32.065 > 6 27 S 0.11589323833263 0.88410676166737 0.11589323833263 32.065 > 7 28 S 0.63410676166737 0.63410676166737 0.36589323833263 32.065 > 8 29 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 > 9 30 S 0.86589323833263 0.63410676166737 0.13410676166737 32.065 > 10 31 S 0.38410676166737 0.88410676166737 0.38410676166737 32.065 > 11 32 S 0.38410676166737 0.61589323833263 0.11589323833263 32.065 > 12 33 S 0.61589323833263 0.11589323833263 0.38410676166737 32.065 > 5 34 S 0.63410676166737 0.86589323833263 0.13410676166737 32.065 > 6 35 S 0.61589323833263 0.38410676166737 0.11589323833263 32.065 > 7 36 S 0.13410676166737 0.13410676166737 0.36589323833263 32.065 > 8 37 S 0.86589323833263 0.86589323833263 0.36589323833263 32.065 > 9 38 S 0.36589323833263 0.13410676166737 0.13410676166737 32.065 > 10 39 S 0.88410676166737 0.38410676166737 0.38410676166737 32.065 > 11 40 S 0.88410676166737 0.11589323833263 0.11589323833263 32.065 > 12 41 S 0.61589323833263 0.61589323833263 0.88410676166737 32.065 > 5 42 S 0.63410676166737 0.36589323833263 0.63410676166737 32.065 > 6 43 S 0.61589323833263 0.88410676166737 0.61589323833263 32.065 > 7 44 S 0.13410676166737 0.63410676166737 0.86589323833263 32.065 > 8 45 S 0.86589323833263 0.36589323833263 0.86589323833263 32.065 > 9 46 S 0.36589323833263 0.63410676166737 0.63410676166737 32.065 > 10 47 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 > 11 48 S 0.88410676166737 0.61589323833263 0.61589323833263 32.065 > 12 *49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 13 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 14 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 13 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 14 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 13 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 14 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 13 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5225537 0.0000000 0.0000000 0.0000000 6.5225537 0.0000000 0.0000000 0.0000000 6.5225537 -------------------------- Born effective charges -------------------------- 1 Al 3.0203125 -0.3220169 -0.3220169 -0.3220169 3.0203125 0.3220169 -0.3220169 0.3220169 3.0203125 2 Al 3.0203125 0.3220169 0.3220169 0.3220169 3.0203125 0.3220169 0.3220169 0.3220169 3.0203125 3 Al 3.0203125 -0.3220169 0.3220169 -0.3220169 3.0203125 -0.3220169 0.3220169 -0.3220169 3.0203125 4 Al 3.0203125 0.3220169 -0.3220169 0.3220169 3.0203125 -0.3220169 -0.3220169 -0.3220169 3.0203125 5 S -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 6 S -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 7 S -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 8 S -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 9 S -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 10 S -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 11 S -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 12 S -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 13 Zn 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 14 Zn 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.026 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:29:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:29:21]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.986649885000000 4.986649885000000 b 4.986649885000000 0.000000000000000 4.986649885000000 c 4.986649885000000 4.986649885000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 2 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 3 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 5 S 0.88410676166737 0.88410676166737 0.34767971499789 32.065 6 S 0.36589323833263 0.90232028500211 0.36589323833263 32.065 7 S 0.88410676166737 0.34767971499789 0.88410676166737 32.065 8 S 0.36589323833263 0.36589323833263 0.90232028500211 32.065 9 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 10 S 0.90232028500211 0.36589323833263 0.36589323833263 32.065 11 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 12 S 0.34767971499789 0.88410676166737 0.88410676166737 32.065 13 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.973299770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.973299770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.973299770000001 Atomic positions (fractional): 1 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 1 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 2 3 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 3 4 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 4 5 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 1 6 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 2 7 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 3 8 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 4 9 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 1 10 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 2 11 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 3 12 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 4 13 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 1 14 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 2 15 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 3 16 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 4 17 S 0.11589323833263 0.11589323833263 0.88410676166737 32.065 > 17 18 S 0.13410676166737 0.86589323833263 0.63410676166737 32.065 > 18 19 S 0.11589323833263 0.38410676166737 0.61589323833263 32.065 > 19 20 S 0.63410676166737 0.13410676166737 0.86589323833263 32.065 > 20 21 S 0.36589323833263 0.86589323833263 0.86589323833263 32.065 > 21 22 S 0.86589323833263 0.13410676166737 0.63410676166737 32.065 > 22 23 S 0.38410676166737 0.38410676166737 0.88410676166737 32.065 > 23 24 S 0.38410676166737 0.11589323833263 0.61589323833263 32.065 > 24 25 S 0.11589323833263 0.61589323833263 0.38410676166737 32.065 > 17 26 S 0.13410676166737 0.36589323833263 0.13410676166737 32.065 > 18 27 S 0.11589323833263 0.88410676166737 0.11589323833263 32.065 > 19 28 S 0.63410676166737 0.63410676166737 0.36589323833263 32.065 > 20 29 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 > 21 30 S 0.86589323833263 0.63410676166737 0.13410676166737 32.065 > 22 31 S 0.38410676166737 0.88410676166737 0.38410676166737 32.065 > 23 32 S 0.38410676166737 0.61589323833263 0.11589323833263 32.065 > 24 33 S 0.61589323833263 0.11589323833263 0.38410676166737 32.065 > 17 34 S 0.63410676166737 0.86589323833263 0.13410676166737 32.065 > 18 35 S 0.61589323833263 0.38410676166737 0.11589323833263 32.065 > 19 36 S 0.13410676166737 0.13410676166737 0.36589323833263 32.065 > 20 37 S 0.86589323833263 0.86589323833263 0.36589323833263 32.065 > 21 38 S 0.36589323833263 0.13410676166737 0.13410676166737 32.065 > 22 39 S 0.88410676166737 0.38410676166737 0.38410676166737 32.065 > 23 40 S 0.88410676166737 0.11589323833263 0.11589323833263 32.065 > 24 41 S 0.61589323833263 0.61589323833263 0.88410676166737 32.065 > 17 42 S 0.63410676166737 0.36589323833263 0.63410676166737 32.065 > 18 43 S 0.61589323833263 0.88410676166737 0.61589323833263 32.065 > 19 44 S 0.13410676166737 0.63410676166737 0.86589323833263 32.065 > 20 45 S 0.86589323833263 0.36589323833263 0.86589323833263 32.065 > 21 46 S 0.36589323833263 0.63410676166737 0.63410676166737 32.065 > 22 47 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 > 23 48 S 0.88410676166737 0.61589323833263 0.61589323833263 32.065 > 24 49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 50 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 50 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 49 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 50 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 49 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5225537 0.0000000 0.0000000 0.0000000 6.5225537 0.0000000 0.0000000 0.0000000 6.5225537 -------------------------- Born effective charges -------------------------- 1 Al 3.0203125 -0.3220169 -0.3220169 -0.3220169 3.0203125 0.3220169 -0.3220169 0.3220169 3.0203125 2 Al 3.0203125 0.3220169 0.3220169 0.3220169 3.0203125 0.3220169 0.3220169 0.3220169 3.0203125 3 Al 3.0203125 -0.3220169 0.3220169 -0.3220169 3.0203125 -0.3220169 0.3220169 -0.3220169 3.0203125 4 Al 3.0203125 0.3220169 -0.3220169 0.3220169 3.0203125 -0.3220169 -0.3220169 -0.3220169 3.0203125 5 S -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 6 S -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 7 S -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 8 S -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 9 S -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 10 S -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 11 S -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 12 S -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 13 Zn 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 14 Zn 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xzy) 0.00000003 (xzy) 0.00000003 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:29:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:29:24]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.986649885000000 4.986649885000000 b 4.986649885000000 0.000000000000000 4.986649885000000 c 4.986649885000000 4.986649885000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 2 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 3 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 5 S 0.88410676166737 0.88410676166737 0.34767971499789 32.065 6 S 0.36589323833263 0.90232028500211 0.36589323833263 32.065 7 S 0.88410676166737 0.34767971499789 0.88410676166737 32.065 8 S 0.36589323833263 0.36589323833263 0.90232028500211 32.065 9 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 10 S 0.90232028500211 0.36589323833263 0.36589323833263 32.065 11 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 12 S 0.34767971499789 0.88410676166737 0.88410676166737 32.065 13 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.973299770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.973299770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.973299770000001 Atomic positions (fractional): 1 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 1 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 2 3 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 3 4 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 4 5 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 1 6 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 2 7 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 3 8 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 4 9 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 1 10 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 2 11 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 3 12 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 4 13 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 1 14 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 2 15 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 3 16 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 4 17 S 0.11589323833263 0.11589323833263 0.88410676166737 32.065 > 17 18 S 0.13410676166737 0.86589323833263 0.63410676166737 32.065 > 18 19 S 0.11589323833263 0.38410676166737 0.61589323833263 32.065 > 19 20 S 0.63410676166737 0.13410676166737 0.86589323833263 32.065 > 20 21 S 0.36589323833263 0.86589323833263 0.86589323833263 32.065 > 21 22 S 0.86589323833263 0.13410676166737 0.63410676166737 32.065 > 22 23 S 0.38410676166737 0.38410676166737 0.88410676166737 32.065 > 23 24 S 0.38410676166737 0.11589323833263 0.61589323833263 32.065 > 24 25 S 0.11589323833263 0.61589323833263 0.38410676166737 32.065 > 17 26 S 0.13410676166737 0.36589323833263 0.13410676166737 32.065 > 18 27 S 0.11589323833263 0.88410676166737 0.11589323833263 32.065 > 19 28 S 0.63410676166737 0.63410676166737 0.36589323833263 32.065 > 20 29 S 0.36589323833263 0.36589323833263 0.36589323833263 32.065 > 21 30 S 0.86589323833263 0.63410676166737 0.13410676166737 32.065 > 22 31 S 0.38410676166737 0.88410676166737 0.38410676166737 32.065 > 23 32 S 0.38410676166737 0.61589323833263 0.11589323833263 32.065 > 24 33 S 0.61589323833263 0.11589323833263 0.38410676166737 32.065 > 17 34 S 0.63410676166737 0.86589323833263 0.13410676166737 32.065 > 18 35 S 0.61589323833263 0.38410676166737 0.11589323833263 32.065 > 19 36 S 0.13410676166737 0.13410676166737 0.36589323833263 32.065 > 20 37 S 0.86589323833263 0.86589323833263 0.36589323833263 32.065 > 21 38 S 0.36589323833263 0.13410676166737 0.13410676166737 32.065 > 22 39 S 0.88410676166737 0.38410676166737 0.38410676166737 32.065 > 23 40 S 0.88410676166737 0.11589323833263 0.11589323833263 32.065 > 24 41 S 0.61589323833263 0.61589323833263 0.88410676166737 32.065 > 17 42 S 0.63410676166737 0.36589323833263 0.63410676166737 32.065 > 18 43 S 0.61589323833263 0.88410676166737 0.61589323833263 32.065 > 19 44 S 0.13410676166737 0.63410676166737 0.86589323833263 32.065 > 20 45 S 0.86589323833263 0.36589323833263 0.86589323833263 32.065 > 21 46 S 0.36589323833263 0.63410676166737 0.63410676166737 32.065 > 22 47 S 0.88410676166737 0.88410676166737 0.88410676166737 32.065 > 23 48 S 0.88410676166737 0.61589323833263 0.61589323833263 32.065 > 24 49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 50 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 50 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 49 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 50 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 49 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5225537 0.0000000 0.0000000 0.0000000 6.5225537 0.0000000 0.0000000 0.0000000 6.5225537 -------------------------- Born effective charges -------------------------- 1 Al 3.0203125 -0.3220169 -0.3220169 -0.3220169 3.0203125 0.3220169 -0.3220169 0.3220169 3.0203125 2 Al 3.0203125 0.3220169 0.3220169 0.3220169 3.0203125 0.3220169 0.3220169 0.3220169 3.0203125 3 Al 3.0203125 -0.3220169 0.3220169 -0.3220169 3.0203125 -0.3220169 0.3220169 -0.3220169 3.0203125 4 Al 3.0203125 0.3220169 -0.3220169 0.3220169 3.0203125 -0.3220169 -0.3220169 -0.3220169 3.0203125 5 S -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 6 S -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 7 S -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 0.2258971 -0.2258971 0.2258971 -2.0584261 8 S -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 9 S -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 10 S -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 11 S -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 -0.2258971 -0.2258971 -0.2258971 -2.0584261 12 S -2.0584261 0.2258971 0.2258971 0.2258971 -2.0584261 -0.2258971 0.2258971 -0.2258971 -2.0584261 13 Zn 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 14 Zn 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 0.0000000 0.0000000 0.0000000 2.1930796 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzy) 0.00000003 (xzy) 0.00000003 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.66, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 35 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 3.578 ( 0.000 0.000 -0.000) 0.000 3.578 ( 0.000 -0.000 0.000) 0.000 3.578 ( 0.000 0.000 -0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.912 ( -0.000 0.000 -0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.021 ( -0.000 0.000 -0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 -0.000 -0.000) 0.000 5.737 ( 0.000 -0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 -0.000) 0.000 6.218 ( 0.000 -0.000 -0.000) 0.000 6.218 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 8.337 ( -0.000 0.000 0.000) 0.000 8.337 ( -0.000 -0.000 0.000) 0.000 8.337 ( 0.000 0.000 0.000) 0.000 8.779 ( -0.000 -0.000 0.000) 0.000 8.779 ( -0.000 0.000 -0.000) 0.000 8.779 ( 0.000 -0.000 -0.000) 0.000 9.433 ( 0.000 -0.000 0.000) 0.000 9.433 ( 0.000 -0.000 -0.000) 0.000 9.433 ( 0.000 0.000 -0.000) 0.000 10.185 ( 0.000 0.000 -0.000) 0.000 10.185 ( -0.000 0.000 0.000) 0.000 10.280 ( -0.000 -0.000 -0.000) 0.000 10.280 ( 0.000 0.000 0.000) 0.000 10.280 ( -0.000 0.000 0.000) 0.000 10.378 ( 0.000 0.000 0.000) 0.000 10.378 ( -0.000 0.000 -0.000) 0.000 10.378 ( 0.000 -0.000 0.000) 0.000 10.955 ( 0.000 -0.000 0.000) 0.000 12.040 ( 0.000 -0.000 -0.000) 0.000 12.948 ( -0.000 0.000 0.000) 0.000 12.948 ( -0.000 -0.000 0.000) 0.000 12.948 ( -0.000 -0.000 0.000) 0.000 13.319 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -19.188 19.188 19.188) 33.234 0.659 ( -19.188 19.188 19.188) 33.234 1.378 ( -40.325 40.325 40.325) 69.845 3.603 ( -0.920 0.920 0.920) 1.594 3.603 ( -0.920 0.920 0.920) 1.594 3.672 ( -2.599 2.599 2.599) 4.501 3.685 ( 7.554 -7.554 -7.554) 13.083 3.685 ( 7.554 -7.554 -7.554) 13.083 3.972 ( -3.525 3.525 3.525) 6.105 3.978 ( 2.342 -2.342 -2.342) 4.056 4.283 ( -10.053 10.053 10.053) 17.412 4.283 ( -10.053 10.053 10.053) 17.412 5.803 ( -3.681 3.681 3.681) 6.376 5.803 ( -3.681 3.681 3.681) 6.376 6.284 ( -3.705 3.705 3.705) 6.418 6.284 ( -3.705 3.705 3.705) 6.418 6.322 ( -5.894 5.894 5.894) 10.209 6.708 ( -3.029 3.029 3.029) 5.246 6.708 ( -3.029 3.029 3.029) 5.246 8.301 ( 2.768 -2.768 -2.768) 4.794 8.356 ( -1.030 1.030 1.030) 1.784 8.356 ( -1.030 1.030 1.030) 1.784 8.772 ( 0.394 -0.394 -0.394) 0.682 8.772 ( 0.394 -0.394 -0.394) 0.682 8.855 ( 3.445 -3.445 -3.445) 5.966 9.401 ( 1.876 -1.876 -1.876) 3.250 9.419 ( 0.788 -0.788 -0.788) 1.366 9.419 ( 0.788 -0.788 -0.788) 1.366 10.140 ( 7.416 -7.416 -7.416) 12.845 10.152 ( 1.883 -1.883 -1.883) 3.262 10.152 ( 1.883 -1.883 -1.883) 3.262 10.265 ( 0.935 -0.935 -0.935) 1.620 10.265 ( 0.935 -0.935 -0.935) 1.620 10.379 ( -0.188 0.188 0.188) 0.325 10.379 ( -0.188 0.188 0.188) 0.325 11.028 ( -3.678 3.678 3.678) 6.370 12.006 ( -1.038 1.038 1.038) 1.798 12.058 ( -0.856 0.856 0.856) 1.483 12.840 ( 6.371 -6.371 -6.371) 11.035 12.840 ( 6.371 -6.371 -6.371) 11.035 13.261 ( 3.408 -3.408 -3.408) 5.903 14.114 ( 1.819 -1.819 -1.819) 3.150 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -17.001 17.001 17.001) 29.446 1.267 ( -17.001 17.001 17.001) 29.446 2.645 ( -34.098 34.098 34.098) 59.059 3.406 ( 8.213 -8.213 -8.213) 14.226 3.406 ( 8.213 -8.213 -8.213) 14.226 3.661 ( -1.437 1.437 1.437) 2.489 3.661 ( -1.437 1.437 1.437) 2.489 3.796 ( -4.648 4.648 4.648) 8.051 3.885 ( 2.921 -2.921 -2.921) 5.059 4.160 ( -8.597 8.597 8.597) 14.890 4.653 ( -11.819 11.819 11.819) 20.471 4.653 ( -11.819 11.819 11.819) 20.471 5.947 ( -4.226 4.226 4.226) 7.320 5.947 ( -4.226 4.226 4.226) 7.320 6.443 ( -5.590 5.590 5.590) 9.681 6.443 ( -5.590 5.590 5.590) 9.681 6.577 ( -8.699 8.699 8.699) 15.068 6.863 ( -6.043 6.043 6.043) 10.466 6.863 ( -6.043 6.043 6.043) 10.466 8.079 ( 11.514 -11.514 -11.514) 19.943 8.390 ( -0.640 0.640 0.640) 1.108 8.390 ( -0.640 0.640 0.640) 1.108 8.748 ( 2.264 -2.264 -2.264) 3.922 8.757 ( 0.379 -0.379 -0.379) 0.657 8.757 ( 0.379 -0.379 -0.379) 0.657 9.314 ( 3.229 -3.229 -3.229) 5.592 9.390 ( 0.766 -0.766 -0.766) 1.326 9.390 ( 0.766 -0.766 -0.766) 1.326 9.853 ( 8.814 -8.814 -8.814) 15.266 10.072 ( 2.642 -2.642 -2.642) 4.575 10.072 ( 2.642 -2.642 -2.642) 4.575 10.216 ( 1.911 -1.911 -1.911) 3.310 10.216 ( 1.911 -1.911 -1.911) 3.310 10.397 ( -0.952 0.952 0.952) 1.650 10.397 ( -0.952 0.952 0.952) 1.650 11.160 ( -3.884 3.884 3.884) 6.727 12.067 ( -2.271 2.271 2.271) 3.934 12.086 ( -1.066 1.066 1.066) 1.846 12.542 ( 10.973 -10.973 -10.973) 19.005 12.542 ( 10.973 -10.973 -10.973) 19.005 13.101 ( 5.956 -5.956 -5.956) 10.316 14.036 ( 2.633 -2.633 -2.633) 4.560 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -13.673 13.673 13.673) 23.682 1.783 ( -13.673 13.673 13.673) 23.682 3.130 ( 8.191 -8.191 -8.191) 14.187 3.130 ( 8.191 -8.191 -8.191) 14.187 3.497 ( -15.206 15.206 15.206) 26.338 3.701 ( -0.901 0.901 0.901) 1.560 3.701 ( -0.901 0.901 0.901) 1.560 3.798 ( 2.112 -2.112 -2.112) 3.657 3.953 ( -4.034 4.034 4.034) 6.987 4.685 ( -24.453 24.453 24.453) 42.354 5.041 ( -10.735 10.735 10.735) 18.593 5.041 ( -10.735 10.735 10.735) 18.593 6.043 ( -1.225 1.225 1.225) 2.122 6.043 ( -1.225 1.225 1.225) 2.122 6.654 ( -6.841 6.841 6.841) 11.850 6.654 ( -6.841 6.841 6.841) 11.850 6.861 ( -7.683 7.683 7.683) 13.307 7.076 ( -5.857 5.857 5.857) 10.145 7.076 ( -5.857 5.857 5.857) 10.145 7.523 ( 21.310 -21.310 -21.310) 36.909 8.385 ( 0.713 -0.713 -0.713) 1.236 8.385 ( 0.713 -0.713 -0.713) 1.236 8.693 ( 1.503 -1.503 -1.503) 2.604 8.739 ( 1.089 -1.089 -1.089) 1.886 8.739 ( 1.089 -1.089 -1.089) 1.886 9.199 ( 3.348 -3.348 -3.348) 5.800 9.386 ( -0.749 0.749 0.749) 1.297 9.386 ( -0.749 0.749 0.749) 1.297 9.606 ( 5.425 -5.425 -5.425) 9.397 9.994 ( 1.816 -1.816 -1.816) 3.146 9.994 ( 1.816 -1.816 -1.816) 3.146 10.148 ( 1.946 -1.946 -1.946) 3.371 10.148 ( 1.946 -1.946 -1.946) 3.371 10.443 ( -1.732 1.732 1.732) 2.999 10.443 ( -1.732 1.732 1.732) 2.999 11.275 ( -2.856 2.856 2.856) 4.948 12.088 ( 0.015 -0.015 -0.015) 0.026 12.149 ( 11.698 -11.698 -11.698) 20.262 12.149 ( 11.698 -11.698 -11.698) 20.262 12.195 ( -4.490 4.490 4.490) 7.778 12.878 ( 7.140 -7.140 -7.140) 12.367 13.953 ( 2.143 -2.143 -2.143) 3.711 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -7.178 7.178 7.178) 12.433 2.150 ( -7.178 7.178 7.178) 12.433 2.886 ( 5.330 -5.330 -5.330) 9.231 2.886 ( 5.330 -5.330 -5.330) 9.231 3.721 ( -0.296 0.296 0.296) 0.512 3.721 ( -0.296 0.296 0.296) 0.512 3.750 ( 0.745 -0.745 -0.745) 1.290 3.771 ( -3.313 3.313 3.313) 5.737 4.041 ( -1.253 1.253 1.253) 2.171 5.317 ( -4.851 4.851 4.851) 8.402 5.317 ( -4.851 4.851 4.851) 8.402 5.657 ( -30.538 30.538 30.538) 52.893 6.043 ( 0.606 -0.606 -0.606) 1.049 6.043 ( 0.606 -0.606 -0.606) 1.049 6.693 ( 27.472 -27.472 -27.472) 47.582 6.858 ( -4.236 4.236 4.236) 7.337 6.858 ( -4.236 4.236 4.236) 7.337 7.050 ( -3.134 3.134 3.134) 5.428 7.203 ( -1.498 1.498 1.498) 2.595 7.203 ( -1.498 1.498 1.498) 2.595 8.371 ( -0.057 0.057 0.057) 0.099 8.371 ( -0.057 0.057 0.057) 0.099 8.644 ( 1.051 -1.051 -1.051) 1.820 8.681 ( 1.690 -1.690 -1.690) 2.927 8.681 ( 1.690 -1.690 -1.690) 2.927 9.112 ( 1.516 -1.516 -1.516) 2.626 9.427 ( -1.091 1.091 1.091) 1.889 9.427 ( -1.091 1.091 1.091) 1.889 9.498 ( 1.342 -1.342 -1.342) 2.324 9.955 ( 0.540 -0.540 -0.540) 0.936 9.955 ( 0.540 -0.540 -0.540) 0.936 10.100 ( 0.807 -0.807 -0.807) 1.398 10.100 ( 0.807 -0.807 -0.807) 1.398 10.500 ( -1.298 1.298 1.298) 2.248 10.500 ( -1.298 1.298 1.298) 2.248 11.343 ( -1.073 1.073 1.073) 1.859 11.836 ( 5.674 -5.674 -5.674) 9.828 11.836 ( 5.674 -5.674 -5.674) 9.828 12.084 ( 0.128 -0.128 -0.128) 0.223 12.363 ( -4.989 4.989 4.989) 8.641 12.646 ( 6.022 -6.022 -6.022) 10.430 13.903 ( 0.798 -0.798 -0.798) 1.383 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 0.000 40.110) 40.110 0.921 ( -0.000 0.000 40.110) 40.110 1.409 ( -0.000 0.000 61.847) 61.847 3.626 ( -0.000 0.000 3.309) 3.309 3.626 ( -0.000 0.000 3.309) 3.309 3.681 ( 0.000 -0.000 -9.356) 9.356 3.681 ( 0.000 -0.000 -9.356) 9.356 3.684 ( -0.000 0.000 5.082) 5.082 3.817 ( 0.000 -0.000 -6.603) 6.603 4.107 ( -0.000 0.000 7.502) 7.502 4.305 ( -0.000 0.000 15.225) 15.225 4.305 ( -0.000 0.000 15.225) 15.225 5.712 ( 0.000 -0.000 -2.252) 2.252 5.919 ( -0.000 0.000 13.849) 13.849 6.248 ( -0.000 0.000 2.624) 2.624 6.361 ( -0.000 0.000 11.955) 11.955 6.361 ( -0.000 0.000 11.955) 11.955 6.672 ( -0.000 0.000 1.051) 1.051 6.798 ( -0.000 0.000 12.025) 12.025 8.331 ( 0.000 -0.000 -0.799) 0.799 8.331 ( 0.000 -0.000 -0.799) 0.799 8.346 ( -0.000 0.000 0.560) 0.560 8.770 ( 0.000 -0.000 -0.692) 0.692 8.770 ( 0.000 -0.000 -0.692) 0.692 8.842 ( 0.000 -0.000 -6.785) 6.785 9.388 ( 0.000 -0.000 -3.719) 3.719 9.388 ( 0.000 -0.000 -3.719) 3.719 9.446 ( -0.000 0.000 1.133) 1.133 10.122 ( 0.000 -0.000 -5.760) 5.760 10.157 ( 0.000 -0.000 -2.470) 2.470 10.165 ( 0.000 -0.000 -8.202) 8.202 10.219 ( 0.000 -0.000 -4.263) 4.263 10.219 ( 0.000 -0.000 -4.263) 4.263 10.428 ( -0.000 0.000 3.562) 3.562 10.428 ( -0.000 0.000 3.562) 3.562 11.056 ( -0.000 0.000 7.876) 7.876 11.962 ( 0.000 -0.000 -2.081) 2.081 12.059 ( -0.000 0.000 1.171) 1.171 12.855 ( 0.000 -0.000 -8.307) 8.307 12.855 ( 0.000 -0.000 -8.307) 8.307 13.241 ( 0.000 -0.000 -6.794) 6.794 13.982 ( 0.000 -0.000 -14.558) 14.558 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -0.627 0.627 37.762) 37.772 1.413 ( -4.968 4.968 35.027) 35.725 2.413 ( -24.737 24.737 47.427) 58.933 3.480 ( 6.643 -6.643 -6.120) 11.212 3.511 ( 5.603 -5.603 -7.735) 11.073 3.685 ( 0.191 -0.191 5.399) 5.406 3.698 ( 0.223 -0.223 6.670) 6.677 3.763 ( -2.152 2.152 4.917) 5.782 3.894 ( -11.239 11.239 -4.419) 16.497 4.046 ( 9.020 -9.020 7.155) 14.626 4.562 ( -6.574 6.574 16.001) 18.505 4.659 ( -10.669 10.669 18.289) 23.709 5.747 ( -5.697 5.697 -3.745) 8.884 6.083 ( -0.260 0.260 13.376) 13.381 6.341 ( -4.805 4.805 3.659) 7.718 6.519 ( -0.755 0.755 13.552) 13.594 6.549 ( -3.618 3.618 12.534) 13.539 6.741 ( -4.751 4.751 2.335) 7.113 6.966 ( -0.996 0.996 16.591) 16.650 8.193 ( 8.350 -8.350 -7.069) 13.763 8.327 ( -0.953 0.953 -2.649) 2.973 8.404 ( -1.816 1.816 0.963) 2.743 8.730 ( 1.328 -1.328 -6.791) 7.046 8.762 ( -0.037 0.037 -0.413) 0.417 8.764 ( -0.026 0.026 -0.471) 0.473 9.326 ( 1.523 -1.523 -4.105) 4.636 9.344 ( -0.155 0.155 -4.196) 4.201 9.445 ( 1.414 -1.414 1.859) 2.731 9.930 ( 7.508 -7.508 -9.731) 14.403 10.052 ( 1.012 -1.012 -5.462) 5.646 10.101 ( 1.888 -1.888 -3.425) 4.343 10.169 ( -0.042 0.042 -4.747) 4.747 10.267 ( -4.877 4.877 -2.950) 7.501 10.380 ( 6.390 -6.390 4.215) 9.972 10.464 ( 0.732 -0.732 4.747) 4.858 11.173 ( -1.562 1.562 8.462) 8.746 11.991 ( -4.037 4.037 -1.902) 6.018 12.075 ( -0.349 0.349 0.648) 0.815 12.609 ( 9.639 -9.639 -12.486) 18.485 12.662 ( 6.944 -6.944 -11.707) 15.281 13.117 ( 2.962 -2.962 -9.214) 10.122 13.873 ( -5.687 5.687 -18.663) 20.322 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -4.764 4.764 31.925) 32.629 1.882 ( -5.067 5.067 28.112) 29.011 3.230 ( 1.186 -1.186 3.021) 3.455 3.263 ( 9.247 -9.247 -6.443) 14.578 3.343 ( -8.912 8.912 15.785) 20.199 3.735 ( 0.693 -0.693 4.944) 5.040 3.761 ( 1.134 -1.134 7.552) 7.721 3.890 ( -5.081 5.081 3.661) 8.064 3.929 ( 7.617 -7.617 6.092) 12.375 4.278 ( -23.091 23.091 9.069) 33.892 4.934 ( -9.363 9.363 18.910) 23.085 5.088 ( -8.075 8.075 17.651) 21.023 5.856 ( -7.262 7.262 -3.724) 10.925 6.191 ( 1.932 -1.932 8.162) 8.607 6.526 ( -7.570 7.570 4.665) 11.678 6.678 ( -1.521 1.521 9.968) 10.197 6.776 ( -6.882 6.882 6.949) 11.959 6.918 ( -6.752 6.752 3.827) 10.287 7.189 ( -1.153 1.153 16.435) 16.516 7.770 ( 18.228 -18.228 -14.370) 29.513 8.304 ( -0.984 0.984 -4.973) 5.164 8.408 ( 0.428 -0.428 -3.039) 3.099 8.671 ( -0.717 0.717 -3.941) 4.069 8.755 ( 1.063 -1.063 0.120) 1.508 8.761 ( 0.030 -0.030 -0.475) 0.477 9.241 ( 2.696 -2.696 -2.078) 4.342 9.320 ( -1.774 1.774 -2.969) 3.887 9.432 ( 1.659 -1.659 2.429) 3.377 9.667 ( 6.532 -6.532 -7.378) 11.822 9.980 ( 0.575 -0.575 -3.724) 3.812 10.013 ( 1.984 -1.984 -3.582) 4.550 10.116 ( 0.114 -0.114 -4.336) 4.339 10.276 ( 6.751 -6.751 4.827) 10.699 10.364 ( -4.696 4.696 0.572) 6.665 10.509 ( 0.806 -0.806 6.454) 6.553 11.294 ( -0.979 0.979 7.540) 7.666 12.062 ( -2.611 2.611 -3.914) 5.381 12.094 ( -1.298 1.298 -0.180) 1.845 12.234 ( 8.432 -8.432 -11.201) 16.360 12.311 ( 11.070 -11.070 -13.543) 20.700 12.916 ( 4.962 -4.962 -10.428) 12.569 13.799 ( -5.983 5.983 -17.911) 19.809 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -3.453 3.453 27.886) 28.310 2.236 ( -1.821 1.821 19.294) 19.465 2.982 ( 8.741 -8.741 -5.320) 13.458 3.045 ( 9.816 -9.816 1.616) 13.976 3.627 ( -5.581 5.581 0.627) 7.917 3.752 ( 1.297 -1.297 1.329) 2.265 3.798 ( 1.097 -1.097 2.501) 2.943 3.861 ( 5.638 -5.638 9.230) 12.197 4.052 ( -2.724 2.724 7.009) 7.998 4.960 ( -22.311 22.311 5.158) 31.972 5.331 ( -2.056 2.056 3.058) 4.219 5.475 ( -17.901 17.901 29.745) 39.059 5.984 ( -4.441 4.441 3.810) 7.346 6.167 ( 4.885 -4.885 1.166) 7.006 6.744 ( 2.813 -2.813 -8.469) 9.357 6.769 ( -7.908 7.908 4.962) 12.235 6.990 ( -6.546 6.546 2.898) 9.700 7.076 ( -5.293 5.293 0.099) 7.486 7.116 ( 18.940 -18.940 -4.762) 27.206 7.350 ( 5.504 -5.504 9.013) 11.909 8.283 ( -2.319 2.319 -4.251) 5.369 8.349 ( -0.020 0.020 -5.931) 5.931 8.640 ( -0.233 0.233 -2.659) 2.679 8.718 ( 2.410 -2.410 1.448) 3.703 8.732 ( 1.551 -1.551 -1.740) 2.799 9.168 ( 3.413 -3.413 1.402) 5.026 9.355 ( -3.449 3.449 -2.530) 5.494 9.434 ( 0.309 -0.309 1.723) 1.778 9.504 ( 2.172 -2.172 -4.279) 5.268 9.945 ( -0.099 0.099 -1.782) 1.788 9.950 ( 0.430 -0.430 -2.570) 2.641 10.076 ( -0.330 0.330 -2.920) 2.957 10.190 ( 5.264 -5.264 4.172) 8.533 10.489 ( -2.610 2.610 5.836) 6.906 10.569 ( 1.355 -1.355 7.824) 8.055 11.376 ( 0.400 -0.400 5.830) 5.858 11.864 ( 5.617 -5.617 -8.182) 11.404 11.921 ( 9.080 -9.080 -12.677) 18.044 12.069 ( -0.537 0.537 -2.015) 2.154 12.270 ( -6.375 6.375 1.886) 9.210 12.683 ( 5.133 -5.133 -9.888) 12.266 13.748 ( -6.386 6.386 -15.685) 18.099 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 9.824 -9.824 0.578) 13.905 2.468 ( 9.060 -9.060 21.350) 24.900 2.877 ( -1.194 1.194 5.294) 5.557 2.923 ( 2.143 -2.143 8.267) 8.805 3.695 ( -1.107 1.107 -2.365) 2.836 3.716 ( 0.960 -0.960 -2.103) 2.503 3.768 ( 0.082 -0.082 -3.609) 3.611 3.875 ( 4.636 -4.636 12.679) 14.274 4.123 ( 3.148 -3.148 5.760) 7.280 5.250 ( 3.072 -3.072 -13.447) 14.131 5.283 ( -5.792 5.792 -3.397) 8.868 5.877 ( 12.328 -12.328 -20.205) 26.687 6.129 ( -0.894 0.894 9.950) 10.030 6.172 ( 11.371 -11.371 -0.683) 16.096 6.396 ( -16.814 16.814 18.397) 30.065 6.870 ( 0.335 -0.335 -3.410) 3.442 6.980 ( 3.909 -3.909 7.726) 9.500 7.079 ( 0.893 -0.893 -0.342) 1.309 7.211 ( -5.146 5.146 2.771) 7.787 7.250 ( 7.073 -7.073 -0.709) 10.027 8.266 ( -1.202 1.202 -10.600) 10.735 8.322 ( -4.198 4.198 -2.312) 6.371 8.652 ( -1.095 1.095 1.783) 2.362 8.679 ( 1.326 -1.326 -0.108) 1.879 8.725 ( 0.581 -0.581 6.278) 6.332 9.135 ( 1.433 -1.433 3.395) 3.954 9.385 ( -2.313 2.313 -3.904) 5.093 9.434 ( 0.799 -0.799 -0.870) 1.426 9.464 ( -1.500 1.500 -2.099) 2.984 9.936 ( -0.825 0.825 -1.113) 1.612 9.940 ( -0.768 0.768 -0.875) 1.394 10.075 ( -1.605 1.605 -0.898) 2.440 10.139 ( 2.863 -2.863 3.203) 5.163 10.563 ( 1.956 -1.956 4.824) 5.561 10.583 ( 4.760 -4.760 5.111) 8.452 11.399 ( 2.409 -2.409 3.740) 5.059 11.720 ( -2.389 2.389 -6.310) 7.158 11.824 ( -3.359 3.359 6.672) 8.190 12.064 ( -0.981 0.981 -1.657) 2.161 12.370 ( 0.680 -0.680 -5.489) 5.572 12.562 ( -4.180 4.180 0.192) 5.915 13.739 ( -7.311 7.311 -13.204) 16.770 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 15.531 -15.531 -8.638) 23.602 2.273 ( 21.609 -21.609 12.508) 33.020 3.050 ( -5.741 5.741 7.481) 11.040 3.133 ( -4.815 4.815 15.901) 17.298 3.570 ( 5.894 -5.894 -10.139) 13.126 3.675 ( -0.078 0.078 -3.195) 3.197 3.762 ( -0.459 0.459 -0.669) 0.932 3.925 ( 4.341 -4.341 13.950) 15.241 4.037 ( 7.616 -7.616 1.153) 10.833 4.849 ( 22.452 -22.452 -31.253) 44.553 4.949 ( 5.794 -5.794 -20.433) 22.015 5.479 ( 13.573 -13.573 7.388) 20.568 5.939 ( 3.541 -3.541 -7.129) 8.711 6.214 ( 3.037 -3.037 8.397) 9.432 6.692 ( 3.899 -3.899 -5.999) 8.148 6.752 ( 4.716 -4.716 -4.670) 8.142 6.953 ( 7.130 -7.130 -4.719) 11.133 7.054 ( 3.871 -3.871 -5.710) 7.910 7.254 ( 4.719 -4.719 1.967) 6.958 7.342 ( -16.493 16.493 24.975) 34.173 8.212 ( -5.458 5.458 -11.272) 13.662 8.401 ( -3.200 3.200 0.776) 4.591 8.689 ( -1.547 1.547 0.555) 2.257 8.709 ( -0.319 0.319 3.911) 3.937 8.774 ( 0.706 -0.706 3.141) 3.296 9.184 ( -1.619 1.619 4.191) 4.776 9.376 ( 1.781 -1.781 -2.945) 3.876 9.390 ( -1.086 1.086 -1.247) 1.978 9.529 ( -5.240 5.240 1.260) 7.517 9.956 ( -1.695 1.695 -0.222) 2.408 9.966 ( -2.048 2.048 0.293) 2.912 10.127 ( -2.860 2.860 1.002) 4.167 10.135 ( 0.067 -0.067 1.711) 1.714 10.485 ( 5.427 -5.427 0.217) 7.678 10.529 ( 3.912 -3.912 2.627) 6.125 11.354 ( 4.326 -4.326 1.826) 6.384 11.888 ( -13.572 13.572 1.131) 19.228 12.065 ( -2.746 2.746 0.438) 3.907 12.101 ( -5.738 5.738 9.113) 12.203 12.239 ( 1.870 -1.870 -2.192) 3.435 12.763 ( -8.592 8.592 4.205) 12.858 13.780 ( -8.242 8.242 -10.430) 15.641 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 18.337 -18.337 -9.089) 27.479 1.856 ( 26.224 -26.224 9.008) 38.165 3.065 ( 26.219 -26.219 -16.583) 40.618 3.266 ( -7.660 7.660 4.099) 11.583 3.435 ( -3.562 3.562 14.731) 15.569 3.647 ( -0.158 0.158 -2.507) 2.516 3.746 ( 2.446 -2.446 1.553) 3.791 3.858 ( 6.684 -6.684 -1.249) 9.535 3.986 ( 3.444 -3.444 12.040) 12.988 4.131 ( 10.202 -10.202 -22.155) 26.439 4.589 ( 6.127 -6.127 -17.815) 19.810 5.146 ( 22.974 -22.974 6.652) 33.164 5.832 ( -0.927 0.927 -8.235) 8.339 6.163 ( 7.417 -7.417 3.446) 11.040 6.496 ( 6.592 -6.592 -3.712) 10.035 6.595 ( 6.540 -6.540 -0.311) 9.255 6.698 ( 9.568 -9.568 -5.714) 14.689 6.879 ( 5.154 -5.154 -4.882) 8.773 7.076 ( 10.643 -10.643 -0.012) 15.051 7.937 ( -13.973 13.973 14.537) 24.532 8.248 ( -6.939 6.939 -8.331) 12.873 8.451 ( 0.538 -0.538 1.450) 1.638 8.727 ( 0.387 -0.387 0.982) 1.124 8.729 ( -1.537 1.537 -0.163) 2.180 8.779 ( 0.462 -0.462 0.826) 1.053 9.276 ( -2.509 2.509 2.983) 4.636 9.335 ( -1.387 1.387 -2.182) 2.934 9.409 ( -0.593 0.593 0.862) 1.203 9.725 ( -9.120 9.120 3.941) 13.487 10.010 ( -3.099 3.099 0.318) 4.395 10.036 ( -3.194 3.194 1.182) 4.669 10.168 ( -1.813 1.813 0.379) 2.592 10.214 ( -3.224 3.224 1.960) 4.964 10.383 ( 2.894 -2.894 -1.553) 4.378 10.472 ( 3.034 -3.034 1.599) 4.579 11.254 ( 5.586 -5.586 0.469) 7.914 12.069 ( 0.445 -0.445 -3.615) 3.669 12.086 ( 1.422 -1.422 -1.043) 2.265 12.261 ( -16.456 16.456 2.498) 23.406 12.503 ( -9.347 9.347 11.854) 17.755 12.994 ( -7.950 7.950 3.218) 11.694 13.872 ( -8.251 8.251 -6.376) 13.297 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 20.500 -20.500 0.000) 28.992 1.303 ( 28.382 -28.382 0.000) 40.139 2.125 ( 43.331 -43.331 0.000) 61.280 3.483 ( -9.747 9.747 0.000) 13.784 3.623 ( 1.022 -1.022 0.000) 1.446 3.628 ( -4.603 4.603 0.000) 6.509 3.684 ( 4.286 -4.286 0.000) 6.061 3.737 ( 4.107 -4.107 0.000) 5.808 3.902 ( -0.404 0.404 0.000) 0.572 4.011 ( 1.102 -1.102 0.000) 1.558 4.340 ( 6.224 -6.224 0.000) 8.802 4.672 ( 21.351 -21.351 0.000) 30.195 5.783 ( 1.014 -1.014 0.000) 1.434 5.988 ( 9.011 -9.011 0.000) 12.743 6.341 ( 5.204 -5.204 0.000) 7.360 6.436 ( 9.026 -9.026 0.000) 12.764 6.451 ( 7.592 -7.592 0.000) 10.736 6.749 ( 3.892 -3.892 0.000) 5.504 6.847 ( 8.721 -8.721 0.000) 12.333 8.234 ( -5.938 5.938 0.000) 8.397 8.316 ( -2.921 2.921 0.000) 4.130 8.413 ( 2.812 -2.812 0.000) 3.977 8.757 ( -1.041 1.041 0.000) 1.472 8.773 ( 0.274 -0.274 0.000) 0.387 8.774 ( -4.263 4.263 0.000) 6.029 9.351 ( -2.952 2.952 0.000) 4.175 9.377 ( -2.409 2.409 0.000) 3.407 9.425 ( -0.289 0.289 0.000) 0.409 9.976 ( -10.182 10.182 0.000) 14.400 10.090 ( -3.546 3.546 0.000) 5.015 10.116 ( -2.898 2.898 0.000) 4.099 10.218 ( -2.322 2.322 0.000) 3.284 10.304 ( -3.076 3.076 0.000) 4.350 10.317 ( 1.767 -1.767 0.000) 2.499 10.429 ( 1.758 -1.758 0.000) 2.486 11.126 ( 5.825 -5.825 0.000) 8.238 12.013 ( 1.291 -1.291 0.000) 1.826 12.071 ( 0.682 -0.682 0.000) 0.965 12.621 ( -13.656 13.656 0.000) 19.313 12.768 ( -7.618 7.618 0.000) 10.774 13.172 ( -6.117 6.117 0.000) 8.651 14.001 ( -6.344 6.344 0.000) 8.972 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -0.000 0.000 34.645) 34.645 1.760 ( -0.000 0.000 34.645) 34.645 2.707 ( -0.000 0.000 52.595) 52.595 3.494 ( 0.000 -0.000 -6.088) 6.088 3.494 ( 0.000 -0.000 -6.088) 6.088 3.709 ( 0.000 -0.000 -1.830) 1.830 3.756 ( -0.000 0.000 6.013) 6.013 3.756 ( -0.000 0.000 6.013) 6.013 3.875 ( -0.000 0.000 13.398) 13.398 4.337 ( -0.000 0.000 12.678) 12.678 4.672 ( -0.000 0.000 18.549) 18.549 4.672 ( -0.000 0.000 18.549) 18.549 5.632 ( 0.000 -0.000 -5.039) 5.039 6.217 ( -0.000 0.000 10.276) 10.276 6.331 ( -0.000 0.000 4.752) 4.752 6.675 ( -0.000 0.000 13.707) 13.707 6.675 ( -0.000 0.000 13.707) 13.707 6.697 ( -0.000 0.000 1.011) 1.011 7.157 ( -0.000 0.000 18.925) 18.925 8.284 ( 0.000 -0.000 -3.491) 3.491 8.284 ( 0.000 -0.000 -3.491) 3.491 8.326 ( 0.000 -0.000 -3.994) 3.994 8.644 ( 0.000 -0.000 -9.922) 9.922 8.752 ( 0.000 -0.000 -1.119) 1.119 8.752 ( 0.000 -0.000 -1.119) 1.119 9.299 ( 0.000 -0.000 -3.117) 3.117 9.299 ( 0.000 -0.000 -3.117) 3.117 9.486 ( -0.000 0.000 2.564) 2.564 9.902 ( 0.000 -0.000 -12.641) 12.641 10.067 ( -0.000 0.000 1.485) 1.485 10.077 ( 0.000 -0.000 -4.604) 4.604 10.112 ( 0.000 -0.000 -5.093) 5.093 10.112 ( 0.000 -0.000 -5.093) 5.093 10.533 ( -0.000 0.000 6.187) 6.187 10.533 ( -0.000 0.000 6.187) 6.187 11.261 ( -0.000 0.000 10.018) 10.018 11.916 ( 0.000 -0.000 -1.856) 1.856 12.079 ( -0.000 0.000 0.539) 0.539 12.587 ( 0.000 -0.000 -15.410) 15.410 12.587 ( 0.000 -0.000 -15.410) 15.410 13.030 ( 0.000 -0.000 -11.729) 11.729 13.515 ( 0.000 -0.000 -26.768) 26.768 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -0.231 0.231 32.893) 32.895 2.141 ( -1.455 1.455 29.461) 29.533 3.292 ( -4.041 4.041 23.954) 24.627 3.370 ( 5.666 -5.666 -5.023) 9.457 3.425 ( 0.932 -0.932 2.730) 3.031 3.750 ( -3.555 3.555 -0.985) 5.123 3.808 ( 0.859 -0.859 4.377) 4.543 3.896 ( -4.858 4.858 7.088) 9.871 4.094 ( -5.036 5.036 24.992) 25.987 4.281 ( 12.662 -12.662 14.147) 22.821 4.978 ( -6.640 6.640 22.088) 24.001 5.081 ( -10.270 10.270 18.898) 23.834 5.644 ( -6.832 6.832 -4.741) 10.762 6.291 ( 0.788 -0.788 3.742) 3.905 6.440 ( -4.497 4.497 5.043) 8.117 6.725 ( -2.435 2.435 2.176) 4.073 6.782 ( 1.321 -1.321 6.781) 7.034 6.854 ( -4.157 4.157 5.692) 8.183 7.371 ( -0.096 0.096 17.490) 17.490 8.004 ( 13.861 -13.861 -8.331) 21.299 8.244 ( -0.040 0.040 -3.569) 3.570 8.344 ( -1.522 1.522 -6.944) 7.270 8.583 ( -2.828 2.828 -4.986) 6.392 8.737 ( -0.395 0.395 -2.655) 2.713 8.740 ( -0.687 0.687 -2.749) 2.915 9.269 ( 0.959 -0.959 0.236) 1.376 9.276 ( 0.128 -0.128 -0.759) 0.781 9.503 ( 1.459 -1.459 3.328) 3.916 9.697 ( 4.435 -4.435 -12.363) 13.863 9.980 ( 2.781 -2.781 -0.917) 4.039 10.001 ( 1.459 -1.459 -5.423) 5.803 10.063 ( -0.420 0.420 -4.696) 4.733 10.259 ( -6.621 6.621 6.114) 11.183 10.524 ( 7.057 -7.057 8.806) 13.310 10.608 ( 0.482 -0.482 8.652) 8.678 11.380 ( -0.283 0.283 9.769) 9.777 11.942 ( -3.622 3.622 -2.373) 5.646 12.086 ( -0.252 0.252 0.505) 0.618 12.275 ( 8.794 -8.794 -17.216) 21.238 12.330 ( 6.114 -6.114 -17.724) 19.721 12.866 ( 2.326 -2.326 -12.839) 13.253 13.333 ( -10.422 10.422 -28.815) 32.366 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -0.224 0.224 22.482) 22.484 2.508 ( -1.890 1.890 30.803) 30.919 3.138 ( 9.596 -9.596 -4.766) 14.383 3.298 ( 7.277 -7.277 5.612) 11.721 3.556 ( -1.954 1.954 3.385) 4.370 3.800 ( 2.281 -2.281 0.196) 3.232 3.802 ( -1.564 1.564 -2.024) 2.998 4.079 ( -3.884 3.884 9.214) 10.727 4.196 ( 10.217 -10.217 17.491) 22.687 4.652 ( -14.872 14.872 22.535) 30.825 5.309 ( -0.502 0.502 -1.148) 1.349 5.459 ( -12.172 12.172 27.424) 32.379 5.898 ( -11.054 11.054 10.599) 18.887 6.245 ( 3.513 -3.513 -4.947) 7.011 6.636 ( -8.159 8.159 4.843) 12.514 6.732 ( 3.710 -3.710 -7.796) 9.398 6.842 ( -6.211 6.211 -0.523) 8.799 6.973 ( -4.894 4.894 -1.389) 7.060 7.450 ( 9.391 -9.391 5.781) 14.485 7.618 ( 11.894 -11.894 2.790) 17.050 8.216 ( -0.187 0.187 -1.639) 1.661 8.261 ( 0.081 -0.081 -9.495) 9.496 8.604 ( -0.906 0.906 -0.701) 1.460 8.703 ( -0.401 0.401 -4.692) 4.726 8.732 ( -1.861 1.861 -1.707) 3.137 9.267 ( 1.873 -1.873 4.348) 5.092 9.278 ( -0.673 0.673 -0.253) 0.985 9.484 ( 2.558 -2.558 -10.224) 10.845 9.491 ( 2.667 -2.667 2.541) 4.547 9.917 ( 0.362 -0.362 -4.719) 4.746 9.930 ( 0.716 -0.716 -1.553) 1.854 10.028 ( -0.696 0.696 -3.591) 3.723 10.401 ( 6.265 -6.265 7.918) 11.883 10.541 ( -1.307 1.307 14.653) 14.769 10.708 ( 0.914 -0.914 11.862) 11.932 11.474 ( 1.034 -1.034 8.210) 8.340 11.899 ( 5.709 -5.709 -8.735) 11.895 11.949 ( 8.883 -8.883 -18.527) 22.384 11.996 ( -2.608 2.608 -6.125) 7.150 12.157 ( -4.195 4.195 1.303) 6.074 12.654 ( 3.509 -3.509 -12.441) 13.394 13.290 ( -12.777 12.777 -26.414) 32.004 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 10.188 -10.188 7.990) 16.475 2.875 ( -0.591 0.591 28.418) 28.430 2.939 ( 2.614 -2.614 2.295) 4.351 3.167 ( 10.873 -10.873 7.935) 17.303 3.608 ( -3.014 3.014 -2.671) 5.030 3.727 ( 2.485 -2.485 -2.454) 4.286 3.752 ( 2.407 -2.407 -4.969) 6.023 4.205 ( 8.052 -8.052 19.463) 22.550 4.241 ( -0.956 0.956 7.586) 7.706 5.107 ( -9.202 9.202 9.672) 16.215 5.169 ( 3.875 -3.875 -14.496) 15.498 5.930 ( 10.726 -10.726 -16.027) 22.067 6.102 ( -14.531 14.531 15.030) 25.460 6.208 ( -3.684 3.684 13.011) 14.015 6.495 ( 6.033 -6.033 -3.673) 9.289 6.806 ( -2.283 2.283 -3.537) 4.789 7.013 ( -10.602 10.602 1.383) 15.057 7.079 ( -5.272 5.272 -0.193) 7.458 7.250 ( 11.045 -11.045 10.777) 18.977 7.449 ( 9.571 -9.571 0.203) 13.537 8.116 ( 0.823 -0.823 -14.428) 14.475 8.217 ( -1.732 1.732 -1.639) 2.947 8.625 ( -2.130 2.130 -0.016) 3.012 8.672 ( -0.917 0.917 -2.750) 3.040 8.812 ( -1.019 1.019 8.258) 8.383 9.256 ( 4.291 -4.291 5.599) 8.256 9.283 ( -1.624 1.624 -3.538) 4.218 9.377 ( -1.776 1.776 -7.068) 7.501 9.449 ( 1.688 -1.688 -0.744) 2.501 9.893 ( -1.413 1.413 -2.150) 2.935 9.910 ( -0.451 0.451 -1.517) 1.645 10.021 ( -1.632 1.632 -1.916) 3.000 10.303 ( 7.765 -7.765 5.343) 12.212 10.690 ( 2.120 -2.120 9.298) 9.770 10.799 ( 4.974 -4.974 12.631) 14.458 11.515 ( 2.580 -2.580 6.053) 7.068 11.598 ( 2.717 -2.717 -15.738) 16.200 11.835 ( -2.239 2.239 6.048) 6.827 11.997 ( -2.488 2.488 -4.030) 5.350 12.282 ( -4.218 4.218 -1.249) 6.094 12.478 ( -0.104 0.104 -6.883) 6.885 13.309 ( -13.068 13.068 -21.581) 28.413 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 17.470 -17.470 -1.624) 24.760 2.890 ( 19.041 -19.041 11.755) 29.382 3.026 ( -3.231 3.231 5.199) 6.922 3.242 ( -3.257 3.257 17.828) 18.413 3.593 ( 3.906 -3.906 -5.081) 7.505 3.645 ( -3.402 3.402 -8.143) 9.458 3.655 ( 1.300 -1.300 -2.353) 2.986 4.246 ( 7.455 -7.455 17.735) 20.632 4.256 ( 5.926 -5.926 5.085) 9.803 4.861 ( 6.074 -6.074 -18.111) 20.045 5.060 ( 19.593 -19.593 -13.654) 30.890 5.575 ( -2.887 2.887 -2.830) 4.968 6.137 ( 11.958 -11.958 -2.028) 17.032 6.353 ( 1.053 -1.053 7.801) 7.942 6.665 ( -4.801 4.801 4.731) 8.276 6.752 ( 0.729 -0.729 -5.281) 5.380 7.059 ( 4.058 -4.058 -0.798) 5.793 7.137 ( 7.650 -7.650 -1.225) 10.887 7.276 ( -5.438 5.438 1.999) 7.946 7.377 ( -2.829 2.829 17.436) 17.889 7.949 ( -2.550 2.550 -16.075) 16.475 8.281 ( -5.623 5.623 -1.096) 8.027 8.678 ( -0.670 0.670 -0.006) 0.947 8.703 ( -3.289 3.289 1.850) 5.006 8.869 ( 3.496 -3.496 4.548) 6.717 9.229 ( 1.999 -1.999 3.773) 4.715 9.321 ( -3.746 3.746 -0.337) 5.308 9.392 ( -5.455 5.455 -4.020) 8.700 9.393 ( 2.074 -2.074 -2.204) 3.669 9.915 ( -1.654 1.654 -0.567) 2.406 9.920 ( -1.650 1.650 -0.652) 2.423 10.061 ( -3.004 3.004 -0.328) 4.261 10.201 ( 4.500 -4.500 1.672) 6.580 10.668 ( 5.047 -5.047 3.223) 7.832 10.694 ( 11.270 -11.270 3.585) 16.336 11.486 ( 4.536 -4.536 3.030) 7.095 11.591 ( -11.237 11.237 -3.969) 16.380 11.994 ( -3.158 3.158 -0.780) 4.534 12.084 ( -5.463 5.463 9.591) 12.315 12.229 ( 1.147 -1.147 -5.132) 5.382 12.599 ( -9.019 9.019 2.030) 12.915 13.402 ( -12.842 12.842 -12.871) 22.260 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 19.002 -19.002 0.000) 26.873 2.480 ( 23.669 -23.669 0.000) 33.473 3.149 ( -5.148 5.148 0.000) 7.280 3.349 ( 6.890 -6.890 0.000) 9.744 3.509 ( 0.304 -0.304 0.000) 0.430 3.627 ( 0.002 -0.002 0.000) 0.003 3.664 ( -4.480 4.480 0.000) 6.335 4.119 ( 8.694 -8.694 0.000) 12.295 4.206 ( 6.989 -6.989 0.000) 9.884 4.375 ( 26.914 -26.914 0.000) 38.062 4.595 ( 5.823 -5.823 0.000) 8.234 5.706 ( -5.175 5.175 0.000) 7.319 5.721 ( 22.357 -22.357 0.000) 31.617 6.328 ( 4.916 -4.916 0.000) 6.952 6.625 ( 5.967 -5.967 0.000) 8.439 6.687 ( 2.674 -2.674 0.000) 3.781 6.890 ( 9.444 -9.444 0.000) 13.356 6.976 ( 5.809 -5.809 0.000) 8.215 7.277 ( 5.830 -5.830 0.000) 8.245 7.754 ( -13.529 13.529 0.000) 19.132 7.957 ( -9.159 9.159 0.000) 12.953 8.409 ( -4.941 4.941 0.000) 6.988 8.698 ( -1.095 1.095 0.000) 1.549 8.774 ( -1.496 1.496 0.000) 2.115 8.793 ( 4.095 -4.095 0.000) 5.791 9.257 ( -1.935 1.935 0.000) 2.736 9.319 ( 2.458 -2.458 0.000) 3.475 9.382 ( -2.026 2.026 0.000) 2.865 9.543 ( -8.583 8.583 0.000) 12.138 9.952 ( -2.116 2.116 0.000) 2.992 9.970 ( -2.981 2.981 0.000) 4.216 10.139 ( -3.849 3.849 0.000) 5.443 10.152 ( 0.617 -0.617 0.000) 0.873 10.490 ( 7.394 -7.394 0.000) 10.457 10.571 ( 4.763 -4.763 0.000) 6.735 11.387 ( 5.563 -5.563 0.000) 7.868 11.899 ( -16.385 16.385 0.000) 23.172 12.035 ( -1.609 1.609 0.000) 2.275 12.122 ( 2.384 -2.384 0.000) 3.372 12.359 ( -9.304 9.304 0.000) 13.157 12.822 ( -9.144 9.144 0.000) 12.932 13.603 ( -11.367 11.367 0.000) 16.076 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( -0.000 0.000 25.738) 25.738 2.439 ( -0.000 0.000 25.738) 25.738 3.386 ( 0.000 -0.000 -4.091) 4.091 3.386 ( 0.000 -0.000 -4.091) 4.091 3.568 ( -0.000 0.000 21.775) 21.775 3.745 ( -0.000 0.000 4.416) 4.416 3.862 ( -0.000 0.000 2.918) 2.918 3.862 ( -0.000 0.000 2.918) 2.918 4.426 ( -0.000 0.000 37.788) 37.788 4.648 ( -0.000 0.000 14.700) 14.700 5.165 ( -0.000 0.000 25.726) 25.726 5.165 ( -0.000 0.000 25.726) 25.726 5.484 ( 0.000 -0.000 -8.342) 8.342 6.303 ( 0.000 -0.000 -3.429) 3.429 6.451 ( -0.000 0.000 5.723) 5.723 6.705 ( 0.000 -0.000 -0.550) 0.550 6.833 ( 0.000 -0.000 -2.464) 2.464 6.833 ( 0.000 -0.000 -2.464) 2.464 7.546 ( -0.000 0.000 12.875) 12.875 8.109 ( 0.000 -0.000 -14.828) 14.828 8.225 ( -0.000 0.000 0.197) 0.197 8.225 ( -0.000 0.000 0.197) 0.197 8.489 ( 0.000 -0.000 -0.645) 0.645 8.691 ( 0.000 -0.000 -4.899) 4.899 8.691 ( 0.000 -0.000 -4.899) 4.899 9.297 ( -0.000 0.000 3.063) 3.063 9.297 ( -0.000 0.000 3.063) 3.063 9.562 ( -0.000 0.000 4.286) 4.286 9.572 ( 0.000 -0.000 -16.952) 16.952 9.957 ( 0.000 -0.000 -6.056) 6.056 9.998 ( 0.000 -0.000 -4.956) 4.956 9.998 ( 0.000 -0.000 -4.956) 4.956 10.332 ( -0.000 0.000 22.631) 22.631 10.723 ( -0.000 0.000 11.191) 11.191 10.723 ( -0.000 0.000 11.191) 11.191 11.490 ( -0.000 0.000 10.363) 10.363 11.872 ( 0.000 -0.000 -2.979) 2.979 12.092 ( -0.000 0.000 1.301) 1.301 12.188 ( 0.000 -0.000 -19.778) 19.778 12.188 ( 0.000 -0.000 -19.778) 19.778 12.741 ( 0.000 -0.000 -13.690) 13.690 12.825 ( 0.000 -0.000 -33.991) 33.991 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 0.025 -0.025 19.650) 19.650 2.738 ( -3.464 3.464 21.354) 21.909 3.270 ( 6.160 -6.160 -4.386) 9.753 3.385 ( -2.566 2.566 -1.565) 3.952 3.637 ( 5.121 -5.121 5.790) 9.273 3.783 ( 0.851 -0.851 3.257) 3.472 3.856 ( 2.329 -2.329 0.238) 3.302 4.016 ( -7.267 7.267 3.518) 10.863 4.652 ( 11.159 -11.159 17.885) 23.852 4.868 ( 0.081 -0.081 38.635) 38.635 5.297 ( 2.682 -2.682 -5.146) 6.393 5.550 ( -7.153 7.153 27.892) 29.670 5.742 ( -16.062 16.062 18.846) 29.516 6.205 ( 1.426 -1.426 -12.287) 12.452 6.550 ( -3.484 3.484 3.933) 6.304 6.701 ( 3.421 -3.421 -13.731) 14.559 6.724 ( -2.640 2.640 -3.244) 4.946 6.799 ( -4.885 4.885 -9.699) 11.909 7.629 ( 1.759 -1.759 4.478) 5.123 7.857 ( 7.304 -7.304 -7.227) 12.607 8.197 ( 3.173 -3.173 -1.679) 4.792 8.242 ( 0.982 -0.982 3.919) 4.158 8.597 ( -0.811 0.811 2.675) 2.910 8.628 ( -0.405 0.405 -6.605) 6.629 8.636 ( -3.734 3.734 -0.237) 5.286 9.320 ( 1.593 -1.593 3.449) 4.120 9.339 ( 0.210 -0.210 4.777) 4.787 9.367 ( 0.580 -0.580 -16.803) 16.823 9.592 ( 2.267 -2.267 4.525) 5.545 9.868 ( 0.899 -0.899 -6.164) 6.294 9.931 ( 1.109 -1.109 -3.079) 3.455 9.965 ( -1.171 1.171 -3.801) 4.146 10.636 ( 0.774 -0.774 24.596) 24.620 10.778 ( 5.946 -5.946 13.608) 15.996 10.863 ( -0.079 0.079 13.907) 13.908 11.594 ( 1.215 -1.215 8.561) 8.732 11.829 ( -1.006 1.006 -13.618) 13.692 11.899 ( 5.736 -5.736 -19.899) 21.489 11.906 ( 2.444 -2.444 -8.357) 9.044 12.127 ( -1.223 1.223 3.075) 3.528 12.560 ( 0.694 -0.694 -15.896) 15.926 12.656 ( -13.316 13.316 -27.850) 33.619 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 4.028 -4.028 12.609) 13.837 3.036 ( 7.815 -7.815 -5.120) 12.180 3.052 ( -5.459 5.459 15.822) 17.605 3.413 ( 1.928 -1.928 1.940) 3.347 3.568 ( 2.576 -2.576 -0.566) 3.687 3.762 ( 2.633 -2.633 -1.087) 3.878 3.775 ( 3.699 -3.699 -1.357) 5.404 4.198 ( -6.620 6.620 1.953) 9.564 4.626 ( 9.660 -9.660 18.516) 23.010 5.106 ( 4.580 -4.580 -13.494) 14.968 5.230 ( 1.097 -1.097 27.829) 27.873 5.895 ( 3.795 -3.795 -21.077) 21.749 6.071 ( -6.087 6.087 20.947) 22.647 6.255 ( -7.503 7.503 18.027) 20.918 6.465 ( 0.695 -0.695 -13.499) 13.535 6.685 ( -6.819 6.819 -13.866) 16.890 6.723 ( -8.637 8.637 2.423) 12.453 6.916 ( -8.569 8.569 -1.274) 12.185 7.576 ( 6.170 -6.170 4.390) 9.768 7.656 ( 8.570 -8.570 -0.547) 12.132 8.038 ( 6.155 -6.155 -7.448) 11.455 8.237 ( 2.864 -2.864 2.105) 4.564 8.558 ( -1.944 1.944 -3.290) 4.288 8.593 ( -2.365 2.365 -3.821) 5.078 8.863 ( -4.279 4.279 13.474) 14.771 9.198 ( -1.307 1.307 -14.447) 14.565 9.301 ( 1.882 -1.882 0.792) 2.777 9.384 ( 0.706 -0.706 4.506) 4.615 9.526 ( 6.118 -6.118 0.292) 8.657 9.828 ( -1.913 1.913 -2.557) 3.723 9.892 ( 0.221 -0.221 -1.302) 1.339 9.964 ( -1.578 1.578 -1.760) 2.842 10.613 ( 13.302 -13.302 8.336) 20.577 10.851 ( 3.383 -3.383 8.013) 9.333 11.037 ( 0.068 -0.068 16.864) 16.865 11.513 ( 8.311 -8.311 -19.434) 22.711 11.618 ( 0.280 -0.280 3.664) 3.685 11.834 ( -4.696 4.696 4.982) 8.302 11.871 ( -2.576 2.576 -4.364) 5.684 12.210 ( -2.409 2.409 2.595) 4.283 12.390 ( 0.343 -0.343 -10.059) 10.071 12.729 ( -16.684 16.684 -19.130) 30.375 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 16.629 -16.629 0.000) 23.517 3.001 ( -1.878 1.878 0.000) 2.655 3.289 ( -5.415 5.415 0.000) 7.658 3.292 ( 10.580 -10.580 0.000) 14.962 3.526 ( 0.103 -0.103 0.000) 0.146 3.656 ( 4.537 -4.537 0.000) 6.416 3.689 ( 2.925 -2.925 0.000) 4.136 4.328 ( -2.455 2.455 0.000) 3.472 4.562 ( 8.642 -8.642 0.000) 12.221 4.869 ( 6.141 -6.141 0.000) 8.684 5.439 ( 16.413 -16.413 0.000) 23.212 5.446 ( -2.565 2.565 0.000) 3.628 6.253 ( 1.164 -1.164 0.000) 1.646 6.416 ( -0.197 0.197 0.000) 0.279 6.547 ( -9.972 9.972 0.000) 14.103 6.695 ( -2.324 2.324 0.000) 3.287 7.052 ( -14.811 14.811 0.000) 20.945 7.063 ( -3.903 3.903 0.000) 5.519 7.387 ( 14.025 -14.025 0.000) 19.835 7.500 ( 3.743 -3.743 0.000) 5.293 7.854 ( 3.671 -3.671 0.000) 5.192 8.201 ( -0.230 0.230 0.000) 0.325 8.620 ( -4.317 4.317 0.000) 6.105 8.638 ( -2.663 2.663 0.000) 3.765 8.989 ( 3.127 -3.127 0.000) 4.422 9.186 ( -7.377 7.377 0.000) 10.432 9.284 ( -0.807 0.807 0.000) 1.142 9.358 ( 6.818 -6.818 0.000) 9.643 9.409 ( 0.606 -0.606 0.000) 0.857 9.868 ( -2.268 2.268 0.000) 3.208 9.890 ( -0.630 0.630 0.000) 0.891 9.998 ( -2.300 2.300 0.000) 3.253 10.377 ( 10.210 -10.210 0.000) 14.439 10.797 ( 4.498 -4.498 0.000) 6.361 11.034 ( 15.128 -15.128 0.000) 21.395 11.328 ( -8.541 8.541 0.000) 12.079 11.600 ( 3.619 -3.619 0.000) 5.118 11.914 ( -3.329 3.329 0.000) 4.708 12.025 ( -6.376 6.376 0.000) 9.017 12.215 ( 1.299 -1.299 0.000) 1.837 12.423 ( -6.960 6.960 0.000) 9.843 12.988 ( -16.179 16.179 0.000) 22.881 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( -0.000 0.000 12.344) 12.344 2.877 ( -0.000 0.000 12.344) 12.344 3.294 ( 0.000 -0.000 -3.899) 3.899 3.294 ( 0.000 -0.000 -3.899) 3.899 3.832 ( -0.000 0.000 5.138) 5.138 3.847 ( -0.000 0.000 3.139) 3.139 3.890 ( -0.000 0.000 0.145) 0.145 3.890 ( -0.000 0.000 0.145) 0.145 4.973 ( -0.000 0.000 14.040) 14.040 5.261 ( 0.000 -0.000 -11.614) 11.614 5.336 ( -0.000 0.000 38.868) 38.868 5.767 ( -0.000 0.000 25.001) 25.001 5.767 ( -0.000 0.000 25.001) 25.001 6.030 ( 0.000 -0.000 -21.873) 21.873 6.556 ( 0.000 -0.000 -18.416) 18.416 6.556 ( 0.000 -0.000 -18.416) 18.416 6.574 ( -0.000 0.000 5.070) 5.070 6.666 ( 0.000 -0.000 -3.007) 3.007 7.668 ( -0.000 0.000 1.281) 1.281 7.785 ( 0.000 -0.000 -11.065) 11.065 8.321 ( -0.000 0.000 6.828) 6.828 8.321 ( -0.000 0.000 6.828) 6.828 8.545 ( 0.000 -0.000 -7.260) 7.260 8.545 ( 0.000 -0.000 -7.260) 7.260 8.707 ( -0.000 0.000 17.982) 17.982 9.153 ( 0.000 -0.000 -20.300) 20.300 9.386 ( -0.000 0.000 3.238) 3.238 9.386 ( -0.000 0.000 3.238) 3.238 9.676 ( -0.000 0.000 5.816) 5.816 9.815 ( 0.000 -0.000 -6.505) 6.505 9.907 ( 0.000 -0.000 -2.660) 2.660 9.907 ( 0.000 -0.000 -2.660) 2.660 10.999 ( -0.000 0.000 34.614) 34.614 11.008 ( -0.000 0.000 11.911) 11.911 11.008 ( -0.000 0.000 11.911) 11.911 11.684 ( 0.000 -0.000 -19.058) 19.058 11.720 ( -0.000 0.000 10.469) 10.469 11.764 ( 0.000 -0.000 -15.249) 15.249 11.764 ( 0.000 -0.000 -15.249) 15.249 12.030 ( 0.000 -0.000 -19.318) 19.318 12.249 ( -0.000 0.000 0.891) 0.891 12.446 ( 0.000 -0.000 -12.126) 12.126 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( -0.388 0.388 0.000) 0.549 3.010 ( -4.944 4.944 0.000) 6.992 3.189 ( 7.059 -7.059 0.000) 9.982 3.340 ( -5.334 5.334 0.000) 7.544 3.691 ( 7.508 -7.508 0.000) 10.618 3.834 ( 2.548 -2.548 0.000) 3.604 3.851 ( 3.204 -3.204 0.000) 4.531 4.053 ( -7.200 7.200 0.000) 10.183 4.984 ( 9.777 -9.777 0.000) 13.827 5.089 ( 2.997 -2.997 0.000) 4.238 5.607 ( 7.395 -7.395 0.000) 10.458 5.733 ( 0.187 -0.187 0.000) 0.264 6.085 ( -9.288 9.288 0.000) 13.136 6.167 ( -16.888 16.888 0.000) 23.883 6.368 ( 3.950 -3.950 0.000) 5.587 6.404 ( 0.522 -0.522 0.000) 0.738 6.648 ( -2.020 2.020 0.000) 2.857 6.719 ( -7.319 7.319 0.000) 10.351 7.677 ( 1.929 -1.929 0.000) 2.728 7.704 ( -0.071 0.071 0.000) 0.100 8.245 ( 10.336 -10.336 0.000) 14.617 8.337 ( 3.195 -3.195 0.000) 4.518 8.497 ( -0.905 0.905 0.000) 1.280 8.511 ( -1.950 1.950 0.000) 2.758 8.952 ( -2.552 2.552 0.000) 3.609 8.968 ( -2.886 2.886 0.000) 4.081 9.374 ( 2.657 -2.657 0.000) 3.758 9.408 ( -0.186 0.186 0.000) 0.263 9.675 ( 5.390 -5.390 0.000) 7.622 9.764 ( -1.728 1.728 0.000) 2.443 9.889 ( 0.215 -0.215 0.000) 0.304 9.916 ( -1.653 1.653 0.000) 2.338 10.999 ( 5.337 -5.337 0.000) 7.547 11.055 ( 18.752 -18.752 0.000) 26.519 11.108 ( -2.041 2.041 0.000) 2.886 11.511 ( -8.452 8.452 0.000) 11.953 11.585 ( 7.322 -7.322 0.000) 10.355 11.779 ( -2.899 2.899 0.000) 4.099 11.839 ( 0.268 -0.268 0.000) 0.380 12.063 ( -14.490 14.490 0.000) 20.492 12.317 ( 0.391 -0.391 0.000) 0.553 12.353 ( -4.101 4.101 0.000) 5.800 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -0.000 -2.937 35.337) 35.459 1.985 ( -0.000 18.458 30.433) 35.593 3.034 ( -0.000 20.268 33.633) 39.268 3.329 ( 0.000 -9.939 -3.635) 10.583 3.507 ( 0.000 0.596 -4.724) 4.762 3.729 ( -0.000 -6.316 8.795) 10.827 3.738 ( 0.000 -1.066 -1.316) 1.694 3.877 ( -0.000 10.097 1.744) 10.247 3.913 ( -0.000 9.864 12.930) 16.263 4.159 ( -0.000 -2.635 11.603) 11.898 4.600 ( -0.000 -4.025 16.247) 16.738 5.146 ( -0.000 27.790 20.997) 34.831 5.721 ( 0.000 4.269 -5.110) 6.658 6.229 ( -0.000 2.212 8.919) 9.189 6.439 ( -0.000 8.649 4.485) 9.742 6.646 ( -0.000 0.429 7.830) 7.842 6.725 ( -0.000 4.588 13.383) 14.148 6.816 ( -0.000 7.179 3.300) 7.901 7.179 ( -0.000 2.499 17.912) 18.085 8.061 ( 0.000 -12.731 -9.301) 15.766 8.182 ( 0.000 -8.816 -7.962) 11.879 8.439 ( -0.000 2.524 -1.528) 2.950 8.665 ( 0.000 2.257 -5.312) 5.772 8.757 ( -0.000 0.268 0.747) 0.794 8.768 ( 0.000 1.192 -1.463) 1.887 9.287 ( 0.000 -1.029 -4.109) 4.236 9.290 ( 0.000 -0.166 -1.602) 1.610 9.453 ( 0.000 -2.879 2.343) 3.712 9.758 ( 0.000 -10.164 -9.398) 13.843 9.988 ( 0.000 -1.484 -3.896) 4.169 10.043 ( 0.000 -2.886 -3.843) 4.806 10.108 ( 0.000 0.075 -5.311) 5.311 10.304 ( -0.000 9.124 -0.171) 9.126 10.360 ( 0.000 -11.444 5.812) 12.835 10.533 ( -0.000 0.222 6.820) 6.823 11.292 ( -0.000 2.837 8.674) 9.126 11.996 ( -0.000 4.752 -2.287) 5.274 12.083 ( -0.000 0.432 0.523) 0.678 12.302 ( 0.000 -18.612 -15.604) 24.287 12.526 ( 0.000 -5.343 -13.759) 14.760 12.978 ( 0.000 -4.692 -10.947) 11.910 13.666 ( 0.000 5.591 -22.243) 22.935 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -4.868 1.035 30.514) 30.917 2.448 ( 9.437 18.642 25.207) 32.741 3.171 ( 5.484 -8.964 -1.257) 10.584 3.314 ( 11.006 -2.400 -0.612) 11.281 3.482 ( -3.380 4.059 6.155) 8.110 3.729 ( -5.621 -3.411 -2.844) 7.164 3.767 ( -2.390 -8.315 11.302) 14.233 3.984 ( 5.055 9.991 1.894) 11.356 4.167 ( 8.300 4.398 10.261) 13.911 4.481 ( -12.087 23.282 22.385) 34.485 4.893 ( -21.391 -3.163 19.372) 29.032 5.549 ( 10.992 14.241 8.624) 19.950 5.815 ( -11.014 10.221 6.069) 16.205 6.298 ( 4.534 2.227 2.384) 5.586 6.610 ( -3.649 8.524 4.079) 10.130 6.733 ( -2.592 -0.022 3.491) 4.348 6.888 ( -0.332 8.462 3.152) 9.036 6.959 ( -4.932 5.607 2.000) 7.731 7.361 ( 2.031 -1.576 11.555) 11.838 7.652 ( 18.640 -16.461 -7.677) 26.026 8.088 ( -12.726 -8.787 -5.614) 16.453 8.382 ( 1.287 -2.102 -6.755) 7.190 8.650 ( 0.773 2.767 -2.971) 4.133 8.747 ( 0.255 -0.170 -3.097) 3.112 8.781 ( 1.732 3.115 0.689) 3.630 9.230 ( 1.277 -1.673 -0.607) 2.190 9.307 ( -0.363 3.014 -0.186) 3.042 9.437 ( 0.117 -4.200 2.596) 4.939 9.543 ( 0.934 -7.805 -8.091) 11.281 9.940 ( -0.187 -0.903 -2.552) 2.714 9.965 ( 0.818 -2.077 -3.226) 3.923 10.062 ( -0.864 0.469 -4.610) 4.713 10.294 ( 2.822 -9.687 7.272) 12.438 10.451 ( -0.879 9.073 6.398) 11.136 10.619 ( 2.244 1.338 9.482) 9.835 11.407 ( 1.630 2.357 7.742) 8.256 11.901 ( 0.319 -15.610 -14.803) 21.515 12.025 ( -2.484 0.216 -4.238) 4.917 12.123 ( -0.874 1.792 0.497) 2.055 12.252 ( 9.382 -3.407 -11.958) 15.576 12.773 ( 2.840 -6.117 -11.507) 13.337 13.520 ( -10.189 2.586 -22.078) 24.453 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -1.085 1.907 23.217) 23.320 2.737 ( 15.518 11.225 17.642) 26.039 2.988 ( 9.593 -2.452 1.118) 9.965 3.109 ( 12.688 -8.026 3.501) 15.416 3.598 ( -4.939 2.338 -0.841) 5.529 3.703 ( -3.672 -2.928 -4.155) 6.270 3.842 ( -0.570 -5.157 10.801) 11.983 3.990 ( 9.254 4.616 1.569) 10.460 4.254 ( 8.609 3.778 11.172) 14.602 5.010 ( -14.943 12.307 6.319) 20.364 5.233 ( -5.697 -2.540 -1.878) 6.515 5.731 ( -16.645 6.797 18.364) 25.700 6.152 ( -1.595 11.953 11.602) 16.734 6.205 ( 10.897 0.378 -7.204) 13.069 6.578 ( 9.111 -10.461 -10.746) 17.547 6.821 ( -4.604 3.444 2.360) 6.215 7.015 ( -2.665 2.895 -0.804) 4.017 7.045 ( -4.599 7.464 -4.261) 9.748 7.243 ( 14.202 -3.310 7.718) 16.499 7.411 ( 6.026 -8.495 6.129) 12.084 8.129 ( -12.435 -2.888 -2.127) 12.942 8.256 ( -0.868 -2.276 -9.264) 9.579 8.641 ( 0.764 1.527 -1.417) 2.219 8.708 ( -0.059 -1.372 -0.732) 1.556 8.783 ( 4.788 2.926 0.766) 5.663 9.213 ( 3.572 -1.123 4.362) 5.748 9.320 ( -1.477 0.642 -3.004) 3.408 9.403 ( -2.895 -2.621 -5.066) 6.396 9.447 ( -0.848 -1.289 0.732) 1.708 9.907 ( -1.409 -0.358 -3.008) 3.341 9.928 ( -0.289 -0.385 -1.065) 1.169 10.035 ( -1.534 0.272 -3.180) 3.541 10.254 ( 5.527 -3.888 7.717) 10.258 10.611 ( 2.627 4.216 7.243) 8.783 10.719 ( 5.902 1.873 11.690) 13.229 11.473 ( 3.774 0.985 5.954) 7.118 11.647 ( -5.493 -8.098 -8.863) 13.202 11.902 ( 10.559 -2.190 -6.402) 12.541 12.026 ( -1.932 -0.155 -3.573) 4.064 12.273 ( -6.402 4.471 0.651) 7.836 12.553 ( 1.809 -5.296 -9.364) 10.909 13.454 ( -16.413 0.639 -19.890) 25.795 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -0.000 -3.836 29.439) 29.688 2.591 ( -0.000 12.717 22.910) 26.203 3.302 ( 0.000 -6.996 0.011) 6.996 3.382 ( 0.000 -0.662 -2.151) 2.251 3.519 ( -0.000 -1.266 7.522) 7.628 3.713 ( 0.000 -4.342 0.206) 4.347 3.918 ( -0.000 7.221 1.091) 7.303 3.969 ( -0.000 0.722 9.340) 9.368 4.280 ( -0.000 -8.516 18.114) 20.016 4.638 ( -0.000 12.094 31.859) 34.077 5.022 ( -0.000 -8.286 18.381) 20.162 5.606 ( -0.000 4.892 -2.352) 5.428 5.620 ( -0.000 26.860 21.857) 34.629 6.299 ( 0.000 0.758 -3.677) 3.755 6.541 ( -0.000 7.357 4.208) 8.476 6.744 ( -0.000 1.561 1.522) 2.180 6.827 ( 0.000 1.786 -5.833) 6.100 6.876 ( -0.000 3.236 -2.665) 4.192 7.532 ( -0.000 -1.938 11.251) 11.417 7.884 ( 0.000 -12.595 -4.974) 13.541 8.057 ( 0.000 -10.930 -1.130) 10.988 8.324 ( 0.000 0.333 -7.495) 7.503 8.591 ( -0.000 5.530 1.162) 5.651 8.679 ( 0.000 0.375 -6.312) 6.323 8.732 ( 0.000 3.838 -4.001) 5.544 9.263 ( -0.000 -2.472 2.674) 3.642 9.304 ( -0.000 1.188 2.659) 2.913 9.510 ( 0.000 -5.668 -13.490) 14.632 9.525 ( -0.000 -3.459 4.076) 5.346 9.915 ( 0.000 -2.104 -5.137) 5.552 9.969 ( 0.000 -1.843 -2.048) 2.755 9.999 ( 0.000 0.270 -4.404) 4.413 10.449 ( -0.000 8.280 15.511) 17.583 10.552 ( 0.000 -12.239 11.497) 16.792 10.737 ( -0.000 1.277 11.676) 11.746 11.497 ( -0.000 0.726 9.377) 9.405 11.906 ( 0.000 -16.922 -18.876) 25.350 11.930 ( 0.000 3.203 -3.945) 5.082 12.110 ( -0.000 1.720 1.721) 2.434 12.181 ( 0.000 -0.777 -16.164) 16.183 12.705 ( 0.000 -3.308 -12.964) 13.380 13.065 ( 0.000 12.488 -30.508) 32.966 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -0.350 -0.630 24.383) 24.394 2.917 ( 3.921 10.013 15.979) 19.260 3.145 ( 12.519 -4.016 -2.059) 13.307 3.345 ( 1.967 -5.366 3.188) 6.545 3.548 ( -1.674 -1.629 0.591) 2.409 3.662 ( -3.814 -6.114 -3.123) 7.854 3.953 ( 9.042 7.446 0.365) 11.719 4.098 ( -4.705 -4.463 10.450) 12.299 4.386 ( -0.104 -1.659 12.036) 12.150 4.989 ( 3.136 0.535 14.002) 14.358 5.201 ( -2.716 3.263 8.268) 9.295 5.744 ( -9.566 3.507 19.906) 22.362 6.120 ( -3.024 14.304 13.922) 20.188 6.194 ( 6.840 1.557 -11.895) 13.810 6.600 ( 3.366 -2.376 -9.036) 9.931 6.728 ( -5.051 7.905 -0.817) 9.417 6.822 ( -2.360 5.708 -8.091) 10.179 6.905 ( -7.354 4.040 -2.758) 8.832 7.541 ( 7.501 -5.434 6.412) 11.265 7.665 ( 11.935 -8.615 3.755) 15.191 8.038 ( -9.486 -6.646 -0.929) 11.620 8.186 ( 0.208 -5.651 -8.120) 9.894 8.612 ( 1.138 1.896 -3.345) 4.010 8.673 ( -0.231 2.235 -2.382) 3.275 8.767 ( -1.349 6.074 3.221) 7.006 9.274 ( 0.590 -1.975 2.073) 2.924 9.314 ( -2.077 -3.684 -9.938) 10.800 9.340 ( 1.260 0.311 1.714) 2.150 9.512 ( 2.843 -4.007 3.600) 6.091 9.846 ( -1.881 -0.569 -5.318) 5.669 9.924 ( 1.312 -0.175 -1.337) 1.881 9.978 ( -1.895 0.393 -2.809) 3.411 10.512 ( 8.132 -8.734 11.718) 16.725 10.704 ( -0.751 1.282 13.629) 13.709 10.891 ( 2.417 2.429 13.999) 14.413 11.556 ( -1.256 -7.053 -7.966) 10.714 11.597 ( -0.430 -4.525 0.227) 4.551 11.913 ( -1.571 0.785 -5.172) 5.462 11.979 ( 9.701 3.277 -6.775) 12.278 12.184 ( -2.942 3.660 2.500) 5.319 12.508 ( 2.123 -3.757 -11.611) 12.387 12.949 ( -15.259 9.004 -27.212) 32.472 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 21.899 -5.427 3.473) 22.827 2.992 ( 1.239 1.489 8.200) 8.425 3.191 ( -1.094 5.744 11.193) 12.628 3.252 ( 10.131 -9.206 6.626) 15.208 3.557 ( -2.564 0.886 -2.741) 3.856 3.591 ( -2.174 -3.610 -5.114) 6.627 3.891 ( 14.115 7.179 -1.827) 15.941 4.190 ( -4.354 -9.357 9.903) 14.303 4.466 ( 5.135 -2.959 7.523) 9.577 4.945 ( -4.218 -2.595 -12.388) 13.342 5.317 ( 11.674 0.236 16.268) 20.024 5.781 ( 18.784 -3.741 -21.275) 28.626 6.193 ( -11.261 3.559 12.652) 17.308 6.303 ( -1.393 -3.484 2.645) 4.590 6.533 ( -2.590 5.007 3.848) 6.826 6.775 ( 0.831 3.281 -7.939) 8.630 6.934 ( -16.142 0.099 -1.501) 16.212 6.999 ( -5.831 -1.508 -0.805) 6.076 7.470 ( 15.266 -1.522 6.663) 16.726 7.523 ( 8.694 1.403 7.925) 11.848 7.953 ( 1.074 -0.051 -13.167) 13.211 8.140 ( -7.721 -2.814 -0.489) 8.232 8.619 ( -2.353 1.909 -0.088) 3.031 8.668 ( -0.282 2.835 -2.366) 3.703 8.885 ( -1.248 -3.286 7.133) 7.952 9.219 ( -6.792 2.495 -7.035) 10.092 9.276 ( 1.677 -1.207 -0.943) 2.271 9.357 ( 1.684 -0.684 4.587) 4.933 9.456 ( 5.199 0.095 -0.895) 5.276 9.841 ( -4.722 0.099 -2.189) 5.206 9.910 ( 0.295 1.010 -0.500) 1.165 9.985 ( -2.855 0.169 -1.185) 3.096 10.422 ( 13.209 -2.318 5.398) 14.456 10.767 ( 4.188 -3.754 4.717) 7.340 10.976 ( 9.862 -4.796 9.905) 14.777 11.403 ( -6.398 2.221 -11.525) 13.367 11.600 ( 5.444 -1.186 4.182) 6.966 11.907 ( -3.588 1.318 -0.857) 3.918 11.981 ( -0.754 3.489 6.686) 7.580 12.248 ( 0.267 -0.676 -3.625) 3.697 12.413 ( -6.390 3.469 -1.712) 7.470 12.991 ( -22.436 5.482 -17.257) 28.831 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 27.794 -5.295 0.000) 28.294 2.936 ( 14.394 -15.817 -0.000) 21.386 3.134 ( 4.556 5.948 0.000) 7.492 3.360 ( -3.559 1.344 -0.000) 3.805 3.529 ( 0.441 -2.210 -0.000) 2.254 3.587 ( -1.968 5.308 0.000) 5.661 3.799 ( 14.503 8.412 0.000) 16.766 4.169 ( -2.441 -13.261 -0.000) 13.484 4.354 ( 5.712 -8.898 -0.000) 10.574 4.861 ( 12.019 5.552 0.000) 13.240 5.025 ( 28.973 -19.811 0.000) 35.099 5.588 ( -0.987 5.863 0.000) 5.946 6.112 ( 12.630 -14.302 -0.000) 19.081 6.362 ( -3.330 -3.906 -0.000) 5.133 6.674 ( -2.142 -0.890 -0.000) 2.320 6.735 ( 0.719 0.967 0.000) 1.205 6.976 ( -7.015 -10.488 -0.000) 12.618 6.980 ( -3.674 -6.975 -0.000) 7.884 7.427 ( 7.855 7.869 0.000) 11.118 7.612 ( 3.675 11.040 0.000) 11.636 7.855 ( 0.264 5.188 0.000) 5.195 8.245 ( -9.333 4.321 -0.000) 10.285 8.668 ( -0.112 -0.912 -0.000) 0.919 8.691 ( -5.237 1.013 -0.000) 5.334 8.858 ( -0.146 -6.912 -0.000) 6.913 9.231 ( 1.631 -0.795 0.000) 1.814 9.347 ( -7.212 5.071 -0.000) 8.816 9.365 ( -1.470 -0.735 -0.000) 1.644 9.414 ( 4.644 5.885 0.000) 7.497 9.888 ( -4.458 0.798 -0.000) 4.529 9.926 ( -0.661 1.797 0.000) 1.915 10.016 ( -4.239 -0.839 -0.000) 4.321 10.324 ( 11.701 5.675 0.000) 13.004 10.651 ( 8.160 -9.212 -0.000) 12.306 10.794 ( 14.096 -4.889 0.000) 14.919 11.530 ( 7.016 -2.401 0.000) 7.416 11.566 ( -13.578 12.988 -0.000) 18.789 11.961 ( -4.793 0.645 -0.000) 4.836 12.140 ( -9.027 3.300 -0.000) 9.611 12.168 ( 1.971 -2.834 -0.000) 3.452 12.590 ( -10.986 6.927 -0.000) 12.988 13.196 ( -23.976 1.760 -0.000) 24.041 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -0.000 1.614 16.088) 16.169 2.969 ( -0.000 7.541 9.838) 12.396 3.279 ( 0.000 -1.886 -2.267) 2.949 3.299 ( -0.000 -0.206 -4.120) 4.125 3.627 ( -0.000 -8.566 3.214) 9.149 3.697 ( -0.000 -8.526 -2.678) 8.937 3.977 ( -0.000 5.222 4.782) 7.081 4.060 ( -0.000 6.905 -0.846) 6.956 4.721 ( -0.000 -17.185 19.954) 26.334 5.092 ( -0.000 -12.411 -11.364) 16.827 5.389 ( -0.000 8.515 32.671) 33.763 5.879 ( -0.000 6.610 21.039) 22.052 6.032 ( -0.000 0.170 -17.459) 17.459 6.107 ( 0.000 19.428 20.142) 27.985 6.497 ( -0.000 -3.424 -21.146) 21.422 6.535 ( -0.000 1.686 -10.477) 10.612 6.723 ( -0.000 8.330 -2.249) 8.628 6.746 ( -0.000 5.929 -1.316) 6.074 7.655 ( -0.000 -1.308 2.625) 2.933 7.767 ( -0.000 -0.695 -7.027) 7.061 8.140 ( 0.000 -12.363 6.538) 13.985 8.230 ( 0.000 -10.028 -0.934) 10.072 8.542 ( 0.000 2.609 -3.712) 4.537 8.592 ( -0.000 3.744 -6.297) 7.326 8.791 ( 0.000 4.671 14.681) 15.406 9.163 ( -0.000 -0.529 -17.031) 17.039 9.354 ( -0.000 -2.398 3.561) 4.293 9.371 ( -0.000 -1.036 2.008) 2.260 9.634 ( 0.000 -3.208 5.712) 6.551 9.776 ( 0.000 -2.126 -6.747) 7.074 9.922 ( 0.000 0.525 -1.650) 1.732 9.923 ( -0.000 1.168 -1.996) 2.312 10.847 ( 0.000 -11.734 13.051) 17.551 10.889 ( -0.000 -6.294 16.690) 17.838 11.027 ( -0.000 1.121 13.504) 13.551 11.451 ( -0.000 -9.868 -21.171) 23.358 11.687 ( -0.000 -0.501 6.479) 6.498 11.823 ( -0.000 1.283 -6.057) 6.191 11.937 ( 0.000 10.037 0.905) 10.077 12.173 ( 0.000 4.192 0.503) 4.222 12.398 ( -0.000 12.455 -23.152) 26.289 12.431 ( 0.000 -1.535 -10.841) 10.949 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 3.598 4.922 0.000) 6.097 3.049 ( 19.412 -5.452 0.000) 20.163 3.144 ( -6.775 6.123 -0.000) 9.132 3.369 ( -5.838 -3.315 -0.000) 6.714 3.548 ( 1.530 -4.110 -0.000) 4.386 3.607 ( -2.936 -7.862 -0.000) 8.393 3.967 ( 13.369 6.276 0.000) 14.769 4.190 ( -7.212 4.386 -0.000) 8.441 4.706 ( 4.792 -13.484 -0.000) 14.310 4.843 ( -7.466 -11.900 -0.000) 14.049 5.671 ( 17.613 9.047 0.000) 19.801 5.744 ( 10.339 -0.520 0.000) 10.352 6.247 ( -9.780 -0.255 -0.000) 9.784 6.250 ( -2.408 -2.583 -0.000) 3.532 6.433 ( -1.293 6.019 0.000) 6.156 6.544 ( -14.629 10.816 -0.000) 18.194 6.773 ( 0.173 7.348 0.000) 7.350 6.893 ( -8.243 5.987 -0.000) 10.187 7.655 ( 6.554 1.324 0.000) 6.686 7.680 ( 6.923 -2.010 0.000) 7.208 7.964 ( 6.952 -11.333 -0.000) 13.295 8.144 ( -6.451 -10.504 -0.000) 12.326 8.572 ( 0.712 3.966 0.000) 4.029 8.596 ( -0.903 4.644 0.000) 4.731 8.982 ( -1.382 -2.711 -0.000) 3.043 9.029 ( -5.778 3.361 -0.000) 6.684 9.317 ( 3.566 -1.718 0.000) 3.958 9.389 ( -2.271 -1.463 -0.000) 2.701 9.571 ( 9.949 -2.843 0.000) 10.347 9.762 ( -6.828 -0.844 -0.000) 6.880 9.905 ( 1.396 0.989 0.000) 1.711 9.945 ( -2.162 0.750 -0.000) 2.288 10.700 ( 15.810 -10.062 0.000) 18.740 10.874 ( 1.025 -5.285 -0.000) 5.384 11.187 ( -3.312 3.760 0.000) 5.011 11.233 ( -2.474 -10.793 -0.000) 11.072 11.697 ( 5.726 0.272 0.000) 5.733 11.820 ( -4.982 1.223 -0.000) 5.130 12.026 ( 11.503 10.863 0.000) 15.822 12.230 ( -0.306 1.825 0.000) 1.850 12.316 ( -2.173 0.476 -0.000) 2.225 12.532 ( -22.420 8.497 -0.000) 23.976 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( -0.000 3.311 21.699) 21.950 3.118 ( 0.000 0.082 5.354) 5.355 3.243 ( -0.000 3.579 -0.910) 3.693 3.255 ( -0.000 -3.716 -5.241) 6.425 3.526 ( 0.000 -0.448 -0.400) 0.601 3.546 ( -0.000 -3.936 -2.460) 4.641 4.119 ( -0.000 -4.499 8.565) 9.675 4.138 ( -0.000 8.046 1.365) 8.161 4.490 ( 0.000 1.724 10.191) 10.336 4.819 ( -0.000 -9.296 -13.891) 16.715 5.621 ( 0.000 9.899 24.199) 26.146 5.865 ( -0.000 -6.823 20.319) 21.434 6.136 ( -0.000 7.343 -14.675) 16.410 6.279 ( 0.000 -3.154 -0.363) 3.175 6.553 ( -0.000 -2.137 -6.010) 6.379 6.574 ( -0.000 7.555 -13.543) 15.507 6.858 ( -0.000 1.677 0.318) 1.707 6.894 ( -0.000 5.618 -2.404) 6.111 7.630 ( -0.000 0.590 9.990) 10.007 7.748 ( -0.000 -3.556 3.083) 4.706 7.905 ( -0.000 -6.254 2.640) 6.788 8.016 ( -0.000 -2.983 -9.645) 10.096 8.609 ( -0.000 1.339 -0.690) 1.507 8.657 ( -0.000 0.409 -2.999) 3.027 8.883 ( 0.000 4.511 6.390) 7.822 9.107 ( -0.000 -3.739 -11.681) 12.265 9.309 ( -0.000 -1.060 3.677) 3.827 9.362 ( -0.000 0.550 -0.993) 1.136 9.567 ( -0.000 -2.034 8.351) 8.595 9.752 ( -0.000 -0.103 -7.624) 7.625 9.921 ( -0.000 -0.462 0.259) 0.530 9.946 ( -0.000 0.637 -2.092) 2.186 10.639 ( 0.000 -4.451 14.581) 15.245 10.807 ( -0.000 -0.182 2.510) 2.517 11.078 ( 0.000 3.919 8.685) 9.528 11.287 ( -0.000 -5.499 -11.372) 12.632 11.689 ( -0.000 0.425 6.917) 6.930 11.835 ( -0.000 -0.107 -6.240) 6.241 12.108 ( -0.000 3.705 10.741) 11.362 12.228 ( -0.000 1.378 3.859) 4.097 12.369 ( -0.000 -3.805 -8.042) 8.897 12.599 ( -0.000 3.402 -27.560) 27.769 =================== 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 3/30618 10.0 2136.704 2136.704 2136.704 0.000 -0.000 -0.000 3/30618 20.0 1239.494 1239.494 1239.494 0.000 0.000 -0.000 3/30618 30.0 623.504 623.504 623.504 0.000 0.000 -0.000 3/30618 40.0 365.284 365.284 365.284 0.000 0.000 -0.000 3/30618 50.0 231.208 231.208 231.208 0.000 0.000 -0.000 3/30618 60.0 155.633 155.633 155.633 0.000 0.000 -0.000 3/30618 70.0 110.751 110.751 110.751 0.000 0.000 -0.000 3/30618 80.0 82.805 82.805 82.805 0.000 0.000 -0.000 3/30618 90.0 64.583 64.583 64.583 0.000 0.000 -0.000 3/30618 100.0 52.178 52.178 52.178 0.000 0.000 -0.000 3/30618 110.0 43.395 43.395 43.395 0.000 0.000 -0.000 3/30618 120.0 36.958 36.958 36.958 0.000 0.000 -0.000 3/30618 130.0 32.094 32.094 32.094 0.000 0.000 -0.000 3/30618 140.0 28.321 28.321 28.321 0.000 0.000 -0.000 3/30618 150.0 25.326 25.326 25.326 0.000 0.000 -0.000 3/30618 160.0 22.900 22.900 22.900 0.000 0.000 -0.000 3/30618 170.0 20.901 20.901 20.901 0.000 0.000 -0.000 3/30618 180.0 19.228 19.228 19.228 0.000 0.000 -0.000 3/30618 190.0 17.808 17.808 17.808 0.000 0.000 -0.000 3/30618 200.0 16.590 16.590 16.590 0.000 0.000 -0.000 3/30618 210.0 15.533 15.533 15.533 0.000 0.000 -0.000 3/30618 220.0 14.608 14.608 14.608 0.000 0.000 -0.000 3/30618 230.0 13.791 13.791 13.791 0.000 0.000 -0.000 3/30618 240.0 13.065 13.065 13.065 0.000 0.000 -0.000 3/30618 250.0 12.415 12.415 12.415 0.000 0.000 -0.000 3/30618 260.0 11.829 11.829 11.829 0.000 0.000 -0.000 3/30618 270.0 11.298 11.298 11.298 0.000 0.000 -0.000 3/30618 280.0 10.816 10.816 10.816 0.000 0.000 -0.000 3/30618 290.0 10.374 10.374 10.374 0.000 0.000 -0.000 3/30618 300.0 9.969 9.969 9.969 0.000 0.000 -0.000 3/30618 310.0 9.596 9.596 9.596 0.000 0.000 -0.000 3/30618 320.0 9.251 9.251 9.251 0.000 0.000 -0.000 3/30618 330.0 8.931 8.931 8.931 0.000 0.000 -0.000 3/30618 340.0 8.633 8.633 8.633 0.000 0.000 -0.000 3/30618 350.0 8.355 8.355 8.355 0.000 0.000 -0.000 3/30618 360.0 8.096 8.096 8.096 0.000 0.000 -0.000 3/30618 370.0 7.852 7.852 7.852 0.000 0.000 -0.000 3/30618 380.0 7.624 7.624 7.624 0.000 0.000 -0.000 3/30618 390.0 7.409 7.409 7.409 0.000 0.000 -0.000 3/30618 400.0 7.206 7.206 7.206 0.000 0.000 -0.000 3/30618 410.0 7.014 7.014 7.014 0.000 0.000 -0.000 3/30618 420.0 6.833 6.833 6.833 0.000 0.000 -0.000 3/30618 430.0 6.661 6.661 6.661 0.000 0.000 -0.000 3/30618 440.0 6.497 6.497 6.497 0.000 0.000 -0.000 3/30618 450.0 6.342 6.342 6.342 0.000 0.000 -0.000 3/30618 460.0 6.194 6.194 6.194 0.000 0.000 -0.000 3/30618 470.0 6.054 6.054 6.054 0.000 0.000 -0.000 3/30618 480.0 5.919 5.919 5.919 0.000 0.000 -0.000 3/30618 490.0 5.791 5.791 5.791 0.000 0.000 -0.000 3/30618 500.0 5.668 5.668 5.668 0.000 0.000 -0.000 3/30618 510.0 5.551 5.551 5.551 0.000 0.000 -0.000 3/30618 520.0 5.438 5.438 5.438 0.000 0.000 -0.000 3/30618 530.0 5.330 5.330 5.330 0.000 0.000 -0.000 3/30618 540.0 5.226 5.226 5.226 0.000 0.000 -0.000 3/30618 550.0 5.127 5.127 5.127 0.000 0.000 -0.000 3/30618 560.0 5.031 5.031 5.031 0.000 0.000 -0.000 3/30618 570.0 4.938 4.938 4.938 0.000 0.000 -0.000 3/30618 580.0 4.850 4.850 4.850 0.000 0.000 -0.000 3/30618 590.0 4.764 4.764 4.764 0.000 0.000 -0.000 3/30618 600.0 4.681 4.681 4.681 0.000 0.000 -0.000 3/30618 610.0 4.602 4.602 4.602 0.000 0.000 -0.000 3/30618 620.0 4.525 4.525 4.525 0.000 0.000 -0.000 3/30618 630.0 4.450 4.450 4.450 0.000 0.000 -0.000 3/30618 640.0 4.378 4.378 4.378 0.000 0.000 -0.000 3/30618 650.0 4.308 4.308 4.308 0.000 0.000 -0.000 3/30618 660.0 4.241 4.241 4.241 0.000 0.000 -0.000 3/30618 670.0 4.176 4.176 4.176 0.000 0.000 -0.000 3/30618 680.0 4.112 4.112 4.112 0.000 0.000 -0.000 3/30618 690.0 4.051 4.051 4.051 0.000 0.000 -0.000 3/30618 700.0 3.992 3.992 3.992 0.000 0.000 -0.000 3/30618 710.0 3.934 3.934 3.934 0.000 0.000 -0.000 3/30618 720.0 3.878 3.878 3.878 0.000 0.000 -0.000 3/30618 730.0 3.823 3.823 3.823 0.000 0.000 -0.000 3/30618 740.0 3.770 3.770 3.770 0.000 0.000 -0.000 3/30618 750.0 3.719 3.719 3.719 0.000 0.000 -0.000 3/30618 760.0 3.668 3.668 3.668 0.000 0.000 -0.000 3/30618 770.0 3.620 3.620 3.620 0.000 0.000 -0.000 3/30618 780.0 3.572 3.572 3.572 0.000 0.000 -0.000 3/30618 790.0 3.526 3.526 3.526 0.000 0.000 -0.000 3/30618 800.0 3.481 3.481 3.481 0.000 0.000 -0.000 3/30618 810.0 3.437 3.437 3.437 0.000 0.000 -0.000 3/30618 820.0 3.394 3.394 3.394 0.000 0.000 -0.000 3/30618 830.0 3.353 3.353 3.353 0.000 0.000 -0.000 3/30618 840.0 3.312 3.312 3.312 0.000 0.000 -0.000 3/30618 850.0 3.272 3.272 3.272 0.000 0.000 -0.000 3/30618 860.0 3.234 3.234 3.234 0.000 0.000 -0.000 3/30618 870.0 3.196 3.196 3.196 0.000 0.000 -0.000 3/30618 880.0 3.159 3.159 3.159 0.000 0.000 -0.000 3/30618 890.0 3.123 3.123 3.123 0.000 0.000 -0.000 3/30618 900.0 3.087 3.087 3.087 0.000 0.000 -0.000 3/30618 910.0 3.053 3.053 3.053 0.000 0.000 -0.000 3/30618 920.0 3.019 3.019 3.019 0.000 0.000 -0.000 3/30618 930.0 2.986 2.986 2.986 0.000 0.000 -0.000 3/30618 940.0 2.954 2.954 2.954 0.000 0.000 -0.000 3/30618 950.0 2.922 2.922 2.922 0.000 0.000 -0.000 3/30618 960.0 2.892 2.892 2.892 0.000 0.000 -0.000 3/30618 970.0 2.861 2.861 2.861 0.000 0.000 -0.000 3/30618 980.0 2.832 2.832 2.832 0.000 0.000 -0.000 3/30618 990.0 2.803 2.803 2.803 0.000 0.000 -0.000 3/30618 1000.0 2.774 2.774 2.774 0.000 0.000 -0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:30:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|