----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:38:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.836275689999999 2.836275689999999 b 2.836275689999999 0.000000000000000 2.836275689999999 c 2.836275689999999 2.836275689999999 0.000000000000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *2 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *3 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.672551379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.672551379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.672551379999999 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 *5 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 2 6 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 2 7 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 2 8 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 2 *9 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 3 10 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 3 11 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 3 12 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.345102759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.345102759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345102759999998 Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 *33 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 2 34 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 2 35 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 2 36 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 2 37 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 2 38 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 2 39 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 2 40 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 2 41 P 0.00000000000000 0.25000000000000 0.25000000000000 30.974 > 2 42 P 0.50000000000000 0.25000000000000 0.25000000000000 30.974 > 2 43 P 0.00000000000000 0.75000000000000 0.25000000000000 30.974 > 2 44 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 > 2 45 P 0.00000000000000 0.25000000000000 0.75000000000000 30.974 > 2 46 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 > 2 47 P 0.00000000000000 0.75000000000000 0.75000000000000 30.974 > 2 48 P 0.50000000000000 0.75000000000000 0.75000000000000 30.974 > 2 49 P 0.25000000000000 0.00000000000000 0.25000000000000 30.974 > 2 50 P 0.75000000000000 0.00000000000000 0.25000000000000 30.974 > 2 51 P 0.25000000000000 0.50000000000000 0.25000000000000 30.974 > 2 52 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 > 2 53 P 0.25000000000000 0.00000000000000 0.75000000000000 30.974 > 2 54 P 0.75000000000000 0.00000000000000 0.75000000000000 30.974 > 2 55 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 > 2 56 P 0.75000000000000 0.50000000000000 0.75000000000000 30.974 > 2 57 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 2 58 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 2 59 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 2 60 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 2 61 P 0.25000000000000 0.25000000000000 0.50000000000000 30.974 > 2 62 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 > 2 63 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 > 2 64 P 0.75000000000000 0.75000000000000 0.50000000000000 30.974 > 2 *65 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 3 66 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 3 67 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 3 68 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 3 69 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 3 70 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 3 71 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 3 72 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 3 73 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 3 74 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 3 75 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 3 76 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 3 77 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 3 78 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 3 79 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 3 80 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 3 81 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 3 82 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 3 83 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 3 84 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 3 85 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 3 86 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 3 87 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 3 88 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 3 89 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 3 90 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 3 91 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 3 92 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 3 93 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 3 94 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 3 95 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 3 96 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0418151 0.0000000 0.0000000 0.0000000 10.0418151 0.0000000 0.0000000 0.0000000 10.0418151 -------------------------- Born effective charges -------------------------- 1 Li 0.9714775 0.0000000 0.0000000 0.0000000 0.9714775 0.0000000 0.0000000 0.0000000 0.9714775 2 P -2.7836544 0.0000000 0.0000000 0.0000000 -2.7836544 0.0000000 0.0000000 0.0000000 -2.7836544 3 Zn 1.8121769 0.0000000 0.0000000 0.0000000 1.8121769 0.0000000 0.0000000 0.0000000 1.8121769 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.022 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: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:38:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.836275689999999 2.836275689999999 b 2.836275689999999 0.000000000000000 2.836275689999999 c 2.836275689999999 2.836275689999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 3 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.345102759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.345102759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345102759999998 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 33 36 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 37 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 33 38 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 33 39 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 33 40 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 41 P 0.00000000000000 0.25000000000000 0.25000000000000 30.974 > 33 42 P 0.50000000000000 0.25000000000000 0.25000000000000 30.974 > 33 43 P 0.00000000000000 0.75000000000000 0.25000000000000 30.974 > 33 44 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 > 33 45 P 0.00000000000000 0.25000000000000 0.75000000000000 30.974 > 33 46 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 > 33 47 P 0.00000000000000 0.75000000000000 0.75000000000000 30.974 > 33 48 P 0.50000000000000 0.75000000000000 0.75000000000000 30.974 > 33 49 P 0.25000000000000 0.00000000000000 0.25000000000000 30.974 > 33 50 P 0.75000000000000 0.00000000000000 0.25000000000000 30.974 > 33 51 P 0.25000000000000 0.50000000000000 0.25000000000000 30.974 > 33 52 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 > 33 53 P 0.25000000000000 0.00000000000000 0.75000000000000 30.974 > 33 54 P 0.75000000000000 0.00000000000000 0.75000000000000 30.974 > 33 55 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 > 33 56 P 0.75000000000000 0.50000000000000 0.75000000000000 30.974 > 33 57 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 33 58 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 33 59 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 33 60 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 33 61 P 0.25000000000000 0.25000000000000 0.50000000000000 30.974 > 33 62 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 > 33 63 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 > 33 64 P 0.75000000000000 0.75000000000000 0.50000000000000 30.974 > 33 65 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 65 66 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 65 67 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 65 68 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 65 69 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 65 70 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 65 71 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 65 72 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 65 73 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 65 74 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 65 75 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 65 76 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 65 77 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 65 78 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 65 79 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 65 80 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 65 81 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 65 82 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 65 83 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 65 84 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 65 85 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 65 86 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 65 87 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 65 88 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 65 89 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 65 90 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 65 91 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 65 92 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 65 93 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 65 94 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 65 95 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 65 96 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0418151 0.0000000 0.0000000 0.0000000 10.0418151 0.0000000 0.0000000 0.0000000 10.0418151 -------------------------- Born effective charges -------------------------- 1 Li 0.9714775 0.0000000 0.0000000 0.0000000 0.9714775 0.0000000 0.0000000 0.0000000 0.9714775 2 P -2.7836544 0.0000000 0.0000000 0.0000000 -2.7836544 0.0000000 0.0000000 0.0000000 -2.7836544 3 Zn 1.8121769 0.0000000 0.0000000 0.0000000 1.8121769 0.0000000 0.0000000 0.0000000 1.8121769 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:38:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.836275689999999 2.836275689999999 b 2.836275689999999 0.000000000000000 2.836275689999999 c 2.836275689999999 2.836275689999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 3 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.345102759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.345102759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345102759999998 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 33 36 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 37 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 33 38 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 33 39 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 33 40 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 41 P 0.00000000000000 0.25000000000000 0.25000000000000 30.974 > 33 42 P 0.50000000000000 0.25000000000000 0.25000000000000 30.974 > 33 43 P 0.00000000000000 0.75000000000000 0.25000000000000 30.974 > 33 44 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 > 33 45 P 0.00000000000000 0.25000000000000 0.75000000000000 30.974 > 33 46 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 > 33 47 P 0.00000000000000 0.75000000000000 0.75000000000000 30.974 > 33 48 P 0.50000000000000 0.75000000000000 0.75000000000000 30.974 > 33 49 P 0.25000000000000 0.00000000000000 0.25000000000000 30.974 > 33 50 P 0.75000000000000 0.00000000000000 0.25000000000000 30.974 > 33 51 P 0.25000000000000 0.50000000000000 0.25000000000000 30.974 > 33 52 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 > 33 53 P 0.25000000000000 0.00000000000000 0.75000000000000 30.974 > 33 54 P 0.75000000000000 0.00000000000000 0.75000000000000 30.974 > 33 55 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 > 33 56 P 0.75000000000000 0.50000000000000 0.75000000000000 30.974 > 33 57 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 33 58 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 33 59 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 33 60 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 33 61 P 0.25000000000000 0.25000000000000 0.50000000000000 30.974 > 33 62 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 > 33 63 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 > 33 64 P 0.75000000000000 0.75000000000000 0.50000000000000 30.974 > 33 65 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 65 66 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 65 67 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 65 68 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 65 69 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 65 70 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 65 71 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 65 72 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 65 73 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 65 74 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 65 75 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 65 76 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 65 77 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 65 78 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 65 79 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 65 80 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 65 81 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 65 82 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 65 83 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 65 84 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 65 85 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 65 86 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 65 87 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 65 88 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 65 89 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 65 90 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 65 91 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 65 92 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 65 93 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 65 94 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 65 95 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 65 96 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0418151 0.0000000 0.0000000 0.0000000 10.0418151 0.0000000 0.0000000 0.0000000 10.0418151 -------------------------- Born effective charges -------------------------- 1 Li 0.9714775 0.0000000 0.0000000 0.0000000 0.9714775 0.0000000 0.0000000 0.0000000 0.9714775 2 P -2.7836544 0.0000000 0.0000000 0.0000000 -2.7836544 0.0000000 0.0000000 0.0000000 -2.7836544 3 Zn 1.8121769 0.0000000 0.0000000 0.0000000 1.8121769 0.0000000 0.0000000 0.0000000 1.8121769 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.38 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 7.124 ( -0.000 0.000 0.000) 0.000 7.124 ( -0.000 0.000 0.000) 0.000 7.124 ( 0.000 0.000 0.000) 0.000 11.380 ( 0.000 0.000 0.000) 0.000 11.380 ( -0.000 0.000 -0.000) 0.000 11.380 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -20.678 20.678 20.678) 35.815 0.756 ( -20.678 20.678 20.678) 35.815 1.218 ( -33.711 33.711 33.711) 58.388 7.128 ( -0.182 0.182 0.182) 0.315 7.128 ( -0.182 0.182 0.182) 0.315 7.892 ( -1.792 1.792 1.792) 3.103 11.388 ( -0.450 0.450 0.450) 0.779 11.388 ( -0.450 0.450 0.450) 0.779 12.646 ( 1.470 -1.470 -1.470) 2.545 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -17.508 17.508 17.508) 30.325 1.434 ( -17.508 17.508 17.508) 30.325 2.350 ( -30.167 30.167 30.167) 52.251 7.133 ( -0.023 0.023 0.023) 0.040 7.133 ( -0.023 0.023 0.023) 0.040 7.986 ( -3.473 3.473 3.473) 6.015 11.411 ( -0.824 0.824 0.824) 1.426 11.411 ( -0.824 0.824 0.824) 1.426 12.575 ( 2.381 -2.381 -2.381) 4.124 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -13.230 13.230 13.230) 22.914 1.978 ( -13.230 13.230 13.230) 22.914 3.325 ( -24.872 24.872 24.872) 43.080 7.125 ( 0.510 -0.510 -0.510) 0.883 7.125 ( 0.510 -0.510 -0.510) 0.883 8.131 ( -4.681 4.681 4.681) 8.107 11.445 ( -1.056 1.056 1.056) 1.828 11.445 ( -1.056 1.056 1.056) 1.828 12.490 ( 2.294 -2.294 -2.294) 3.973 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -8.950 8.950 8.950) 15.502 2.367 ( -8.950 8.950 8.950) 15.502 4.087 ( -18.127 18.127 18.127) 31.397 7.095 ( 1.169 -1.169 -1.169) 2.025 7.095 ( 1.169 -1.169 -1.169) 2.025 8.310 ( -5.382 5.382 5.382) 9.321 11.483 ( -1.122 1.122 1.122) 1.944 11.483 ( -1.122 1.122 1.122) 1.944 12.425 ( 1.299 -1.299 -1.299) 2.249 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( -5.462 5.462 5.462) 9.460 2.619 ( -5.462 5.462 5.462) 9.460 4.592 ( -10.510 10.510 10.510) 18.203 7.046 ( 1.580 -1.580 -1.580) 2.736 7.046 ( 1.580 -1.580 -1.580) 2.736 8.509 ( -5.903 5.903 5.903) 10.224 11.522 ( -1.019 1.019 1.019) 1.764 11.522 ( -1.019 1.019 1.019) 1.764 12.399 ( 0.215 -0.215 -0.215) 0.372 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -2.899 2.899 2.899) 5.021 2.764 ( -2.899 2.899 2.899) 5.021 4.843 ( -4.135 4.135 4.135) 7.162 6.991 ( 1.398 -1.398 -1.398) 2.421 6.991 ( 1.398 -1.398 -1.398) 2.421 8.713 ( -5.301 5.301 5.301) 9.182 11.553 ( -0.728 0.728 0.728) 1.260 11.553 ( -0.728 0.728 0.728) 1.260 12.401 ( -0.222 0.222 0.222) 0.385 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -0.910 0.910 0.910) 1.576 2.830 ( -0.910 0.910 0.910) 1.576 4.921 ( -0.830 0.830 0.830) 1.437 6.955 ( 0.562 -0.562 -0.562) 0.974 6.955 ( 0.562 -0.562 -0.562) 0.974 8.853 ( -2.222 2.222 2.222) 3.849 11.571 ( -0.266 0.266 0.266) 0.461 11.571 ( -0.266 0.266 0.266) 0.461 12.408 ( -0.119 0.119 0.119) 0.205 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -0.000 36.015) 36.015 0.879 ( 0.000 -0.000 36.015) 36.015 1.397 ( 0.000 -0.000 57.843) 57.843 7.133 ( 0.000 -0.000 0.625) 0.625 7.133 ( 0.000 -0.000 0.625) 0.625 7.860 ( 0.000 -0.000 0.101) 0.101 11.390 ( 0.000 -0.000 0.919) 0.919 11.390 ( 0.000 -0.000 0.919) 0.919 12.661 ( -0.000 0.000 -0.978) 0.978 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -8.635 8.635 29.289) 31.733 1.423 ( -9.799 9.799 30.878) 33.845 2.245 ( -15.405 15.405 47.332) 52.105 7.141 ( -0.068 0.068 0.597) 0.605 7.143 ( 0.016 -0.016 1.031) 1.031 7.909 ( -3.571 3.571 0.189) 5.053 11.410 ( -0.424 0.424 1.489) 1.605 11.414 ( -0.591 0.591 1.742) 1.933 12.610 ( 2.584 -2.584 -1.642) 4.006 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -8.930 8.930 21.528) 24.958 1.986 ( -8.643 8.643 26.260) 28.965 3.136 ( -18.637 18.637 34.137) 43.128 7.145 ( 0.257 -0.257 0.222) 0.427 7.147 ( 1.049 -1.049 1.348) 2.005 8.025 ( -5.925 5.925 0.563) 8.398 11.444 ( -0.682 0.682 2.038) 2.255 11.455 ( -0.478 0.478 2.937) 3.014 12.518 ( 2.902 -2.902 -2.527) 4.819 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -6.722 6.722 15.285) 18.000 2.426 ( -4.439 4.439 22.141) 23.014 3.892 ( -17.111 17.111 21.987) 32.696 7.122 ( 2.168 -2.168 0.918) 3.201 7.130 ( 0.970 -0.970 -0.423) 1.435 8.195 ( -7.299 7.299 1.675) 10.457 11.487 ( -0.700 0.700 2.420) 2.614 11.501 ( 0.055 -0.055 3.856) 3.856 12.429 ( 1.656 -1.656 -2.899) 3.727 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -4.060 4.060 11.082) 12.481 2.717 ( -0.380 0.380 18.067) 18.075 4.439 ( -12.600 12.600 11.242) 21.069 7.071 ( 2.608 -2.608 0.259) 3.697 7.089 ( 1.701 -1.701 -1.126) 2.655 8.403 ( -7.663 7.663 3.542) 11.401 11.531 ( -0.488 0.488 2.461) 2.556 11.541 ( 0.517 -0.517 4.050) 4.115 12.378 ( -0.153 0.153 -2.841) 2.850 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( -1.602 1.602 8.731) 9.020 2.880 ( 2.414 -2.414 14.293) 14.695 4.749 ( -7.036 7.036 2.979) 10.387 7.015 ( 2.285 -2.285 0.388) 3.255 7.029 ( 1.924 -1.924 -1.591) 3.152 8.628 ( -6.896 6.896 4.749) 10.847 11.565 ( -0.119 0.119 2.038) 2.045 11.572 ( 0.670 -0.670 3.722) 3.841 12.364 ( -1.367 1.367 -3.033) 3.597 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 0.668 -0.668 7.427) 7.487 2.950 ( 4.116 -4.116 11.080) 12.516 4.869 ( -3.149 3.149 -1.535) 4.711 6.970 ( 1.294 -1.294 -1.655) 2.467 6.982 ( 1.495 -1.495 1.783) 2.766 8.811 ( -3.998 3.998 3.165) 6.480 11.582 ( 0.297 -0.297 1.200) 1.271 11.596 ( 0.833 -0.833 3.291) 3.495 12.363 ( -1.817 1.817 -3.533) 4.369 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 2.899 -2.899 6.325) 7.538 2.953 ( 5.398 -5.398 8.518) 11.438 4.889 ( -1.318 1.318 -3.441) 3.913 6.936 ( -0.065 0.065 -1.452) 1.455 6.990 ( 0.674 -0.674 3.993) 4.105 8.865 ( 0.640 -0.640 -1.085) 1.413 11.579 ( 0.649 -0.649 0.213) 0.942 11.608 ( 1.267 -1.267 2.869) 3.383 12.364 ( -1.860 1.860 -3.700) 4.539 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 5.202 -5.202 4.863) 8.819 2.897 ( 6.870 -6.870 6.570) 11.728 4.843 ( 1.063 -1.063 -5.864) 6.054 6.940 ( -1.586 1.586 -1.265) 2.575 7.041 ( 0.275 -0.275 6.235) 6.247 8.760 ( 4.488 -4.488 -5.593) 8.460 11.558 ( 0.870 -0.870 -0.571) 1.357 11.603 ( 1.856 -1.856 2.579) 3.680 12.364 ( -1.622 1.622 -3.338) 4.050 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( 7.840 -7.840 2.650) 11.400 2.780 ( 9.035 -9.035 4.954) 13.704 4.668 ( 6.395 -6.395 -10.492) 13.852 6.977 ( -2.624 2.624 -1.194) 3.898 7.115 ( 0.697 -0.697 7.869) 7.931 8.553 ( 5.485 -5.485 -8.497) 11.505 11.527 ( 0.976 -0.976 -0.933) 1.666 11.582 ( 2.460 -2.460 2.533) 4.304 12.365 ( -1.548 1.548 -2.548) 3.359 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 11.190 -11.190 -0.429) 15.831 2.579 ( 12.331 -12.331 3.131) 17.717 4.275 ( 14.205 -14.205 -15.444) 25.339 7.029 ( -2.818 2.818 -1.083) 4.129 7.182 ( 1.899 -1.899 8.265) 8.690 8.327 ( 4.267 -4.267 -9.829) 11.534 11.493 ( 1.040 -1.040 -0.903) 1.726 11.548 ( 2.959 -2.959 2.371) 4.810 12.385 ( -2.202 2.202 -1.177) 3.330 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 15.370 -15.370 -3.660) 22.042 2.262 ( 16.773 -16.773 0.753) 23.733 3.645 ( 22.546 -22.546 -17.452) 36.349 7.078 ( -2.208 2.208 -0.795) 3.222 7.212 ( 3.068 -3.068 6.789) 8.057 8.130 ( 2.748 -2.748 -9.356) 10.131 11.458 ( 1.092 -1.092 -0.665) 1.682 11.500 ( 3.020 -3.020 1.646) 4.577 12.444 ( -3.131 3.131 0.428) 4.449 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 19.980 -19.980 -4.979) 28.691 1.806 ( 21.551 -21.551 -1.498) 30.515 2.828 ( 30.604 -30.604 -13.908) 45.460 7.111 ( -1.173 1.173 -0.400) 1.707 7.198 ( 3.127 -3.127 3.398) 5.576 7.985 ( 1.849 -1.849 -5.786) 6.350 11.426 ( 1.059 -1.059 -0.355) 1.539 11.448 ( 2.409 -2.409 0.611) 3.461 12.533 ( -3.330 3.330 1.128) 4.843 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 23.864 -23.864 0.000) 33.749 1.237 ( 25.028 -25.028 0.000) 35.394 1.927 ( 37.523 -37.523 0.000) 53.065 7.125 ( -0.275 0.275 0.000) 0.388 7.156 ( 1.823 -1.823 0.000) 2.578 7.910 ( 1.653 -1.653 0.000) 2.338 11.402 ( 0.849 -0.849 0.000) 1.200 11.406 ( 1.366 -1.366 0.000) 1.932 12.612 ( -2.538 2.538 0.000) 3.589 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.000 -0.000 30.538) 30.538 1.666 ( 0.000 -0.000 30.538) 30.538 2.679 ( 0.000 -0.000 50.357) 50.357 7.146 ( 0.000 -0.000 0.238) 0.238 7.146 ( 0.000 -0.000 0.238) 0.238 7.877 ( 0.000 -0.000 1.751) 1.751 11.427 ( 0.000 -0.000 2.257) 2.257 11.427 ( 0.000 -0.000 2.257) 2.257 12.627 ( -0.000 0.000 -1.937) 1.937 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -3.477 3.477 25.428) 25.899 2.106 ( -7.486 7.486 26.434) 28.475 3.302 ( -5.811 5.811 40.929) 41.746 7.145 ( -0.056 0.056 -0.542) 0.548 7.160 ( -0.901 0.901 0.027) 1.274 7.935 ( -2.483 2.483 2.822) 4.505 11.462 ( -0.310 0.310 2.999) 3.030 11.473 ( -1.053 1.053 3.320) 3.639 12.563 ( 2.896 -2.896 -2.423) 4.758 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -3.582 3.582 19.643) 20.286 2.578 ( -6.895 6.895 23.021) 25.001 3.873 ( -8.218 8.218 27.328) 29.696 7.132 ( 0.197 -0.197 -1.579) 1.604 7.171 ( 0.387 -0.387 0.105) 0.557 8.063 ( -5.187 5.187 3.854) 8.286 11.509 ( -0.383 0.383 3.496) 3.538 11.546 ( -0.946 0.946 4.771) 4.955 12.452 ( 3.368 -3.368 -3.187) 5.731 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( -2.350 2.350 15.330) 15.686 2.940 ( -1.957 1.957 20.288) 20.476 4.319 ( -8.869 8.869 13.958) 18.766 7.097 ( 0.738 -0.738 -2.525) 2.732 7.141 ( 2.122 -2.122 0.161) 3.005 8.267 ( -7.245 7.245 5.549) 11.652 11.558 ( -0.172 0.172 3.544) 3.552 11.618 ( 0.382 -0.382 5.973) 5.997 12.347 ( 1.573 -1.573 -4.290) 4.832 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -0.752 0.752 12.778) 12.822 3.147 ( 2.803 -2.803 17.259) 17.709 4.612 ( -7.142 7.142 3.732) 10.767 7.040 ( 1.234 -1.234 -3.020) 3.488 7.088 ( 2.588 -2.588 0.979) 3.789 8.519 ( -7.473 7.473 6.868) 12.605 11.596 ( 0.271 -0.271 3.033) 3.057 11.664 ( 1.788 -1.788 6.190) 6.687 12.282 ( -0.868 0.868 -5.471) 5.607 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 1.053 -1.053 11.302) 11.399 3.229 ( 5.603 -5.603 14.229) 16.287 4.752 ( -4.446 4.446 -2.191) 6.658 6.974 ( 1.254 -1.254 -2.941) 3.434 7.056 ( 1.979 -1.979 3.019) 4.116 8.751 ( -5.183 5.183 5.862) 9.385 11.614 ( 0.798 -0.798 2.054) 2.344 11.684 ( 2.183 -2.183 5.319) 6.150 12.253 ( -2.377 2.377 -6.187) 7.041 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 3.138 -3.138 10.036) 10.974 3.232 ( 6.982 -6.982 11.879) 15.447 4.790 ( -2.636 2.636 -4.731) 6.023 6.919 ( 0.568 -0.568 -2.509) 2.635 7.071 ( 1.061 -1.061 5.630) 5.826 8.868 ( -0.469 0.469 1.894) 2.006 11.607 ( 1.213 -1.213 0.913) 1.943 11.689 ( 1.986 -1.986 3.951) 4.848 12.246 ( -3.037 3.037 -5.859) 7.265 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( 5.475 -5.475 8.400) 11.424 3.187 ( 8.015 -8.015 10.494) 15.447 4.768 ( -0.881 0.881 -6.546) 6.664 6.893 ( -0.676 0.676 -2.064) 2.274 7.136 ( 0.326 -0.326 8.076) 8.089 8.809 ( 4.538 -4.538 -3.482) 7.301 11.581 ( 1.382 -1.382 -0.006) 1.954 11.685 ( 1.856 -1.856 3.090) 4.054 12.256 ( -3.074 3.074 -4.825) 6.494 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( 8.062 -8.062 6.069) 12.915 3.100 ( 9.586 -9.586 9.693) 16.665 4.656 ( 2.961 -2.961 -9.397) 10.288 6.903 ( -2.025 2.025 -1.699) 3.330 7.238 ( 0.236 -0.236 10.033) 10.038 8.596 ( 7.112 -7.112 -8.061) 12.890 11.546 ( 1.323 -1.323 -0.462) 1.927 11.675 ( 2.113 -2.113 3.162) 4.351 12.273 ( -2.733 2.733 -3.862) 5.464 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 11.043 -11.043 3.079) 15.918 2.953 ( 12.275 -12.275 8.288) 19.236 4.390 ( 9.351 -9.351 -11.610) 17.598 6.945 ( -2.945 2.945 -1.239) 4.345 7.346 ( 1.473 -1.473 10.883) 11.080 8.319 ( 6.380 -6.380 -10.638) 13.949 11.510 ( 1.190 -1.190 -0.484) 1.751 11.655 ( 2.913 -2.913 3.102) 5.157 12.299 ( -2.925 2.925 -2.624) 4.898 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 14.454 -14.454 0.356) 20.444 2.701 ( 16.076 -16.076 4.788) 23.233 3.953 ( 16.929 -16.929 -9.222) 25.656 7.006 ( -3.048 3.048 -0.606) 4.353 7.399 ( 4.137 -4.137 8.083) 9.978 8.081 ( 3.381 -3.381 -8.775) 9.994 11.479 ( 1.131 -1.131 -0.280) 1.623 11.606 ( 3.748 -3.748 1.796) 5.596 12.357 ( -3.768 3.768 -0.860) 5.398 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 17.868 -17.868 0.000) 25.270 2.303 ( 19.892 -19.892 0.000) 28.131 3.404 ( 24.560 -24.560 0.000) 34.733 7.067 ( -2.312 2.312 0.000) 3.269 7.329 ( 5.320 -5.320 0.000) 7.523 7.977 ( 1.285 -1.285 0.000) 1.817 11.451 ( 1.133 -1.133 0.000) 1.602 11.527 ( 3.637 -3.637 0.000) 5.143 12.448 ( -4.103 4.103 0.000) 5.803 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 0.000 -0.000 23.750) 23.750 2.305 ( 0.000 -0.000 23.750) 23.750 3.717 ( 0.000 -0.000 36.961) 36.961 7.131 ( -0.000 0.000 -1.718) 1.718 7.131 ( -0.000 0.000 -1.718) 1.718 7.970 ( 0.000 -0.000 6.771) 6.771 11.499 ( 0.000 -0.000 3.921) 3.921 11.499 ( 0.000 -0.000 3.921) 3.921 12.570 ( -0.000 0.000 -2.898) 2.898 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -1.255 1.255 19.824) 19.904 2.652 ( -6.779 6.779 20.053) 22.227 4.109 ( -0.830 0.830 26.774) 26.799 7.105 ( -0.131 0.131 -3.076) 3.082 7.129 ( -1.850 1.850 -2.893) 3.901 8.078 ( -0.853 0.853 9.918) 9.991 11.551 ( -0.092 0.092 4.527) 4.529 11.570 ( -1.507 1.507 4.855) 5.302 12.495 ( 2.999 -2.999 -3.420) 5.448 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -1.213 1.213 16.170) 16.261 3.044 ( -7.205 7.205 16.556) 19.441 4.379 ( -1.347 1.347 15.336) 15.454 7.065 ( -0.092 0.092 -4.146) 4.148 7.133 ( -1.411 1.411 -3.312) 3.867 8.248 ( -2.694 2.694 12.144) 12.728 11.605 ( 0.117 -0.117 4.585) 4.588 11.674 ( -1.686 1.686 5.900) 6.364 12.363 ( 3.960 -3.960 -4.473) 7.167 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( -0.596 0.596 13.635) 13.661 3.342 ( -2.602 2.602 13.592) 14.081 4.546 ( -2.576 2.576 5.585) 6.668 7.013 ( 0.162 -0.162 -4.494) 4.499 7.120 ( -0.234 0.234 -1.843) 1.872 8.483 ( -4.502 4.502 12.698) 14.205 11.648 ( 0.612 -0.612 4.004) 4.096 11.771 ( 0.089 -0.089 6.713) 6.714 12.221 ( 2.246 -2.246 -6.420) 7.163 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 0.430 -0.430 11.887) 11.903 3.485 ( 2.414 -2.414 11.033) 11.549 4.638 ( -3.034 3.034 -0.907) 4.385 6.954 ( 0.457 -0.457 -4.030) 4.082 7.115 ( 0.130 -0.130 1.318) 1.330 8.733 ( -4.160 4.160 11.102) 12.565 11.668 ( 1.254 -1.254 2.903) 3.401 11.811 ( 2.800 -2.800 5.515) 6.790 12.125 ( -1.256 1.256 -7.226) 7.441 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 1.969 -1.969 10.251) 10.623 3.509 ( 5.184 -5.184 9.193) 11.758 4.673 ( -2.546 2.546 -4.034) 5.407 6.900 ( 0.510 -0.510 -3.104) 3.187 7.149 ( -0.099 0.099 4.611) 4.613 8.904 ( -0.622 0.622 7.031) 7.086 11.658 ( 1.799 -1.799 1.607) 3.009 11.780 ( 2.678 -2.678 1.264) 3.992 12.109 ( -2.787 2.787 -4.446) 5.942 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.312 ( 4.042 -4.042 8.272) 10.055 3.474 ( 6.328 -6.328 8.293) 12.200 4.666 ( -1.502 1.502 -5.389) 5.793 6.861 ( 0.073 -0.073 -2.203) 2.205 7.226 ( -0.604 0.604 6.831) 6.885 8.905 ( 4.852 -4.852 1.248) 6.975 11.624 ( 2.021 -2.021 0.522) 2.905 11.740 ( 0.882 -0.882 -0.370) 1.302 12.135 ( -2.705 2.705 -2.552) 4.598 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( 6.554 -6.554 5.722) 10.892 3.409 ( 7.309 -7.309 7.670) 12.871 4.606 ( 1.013 -1.013 -6.408) 6.566 6.849 ( -0.911 0.911 -1.498) 1.976 7.335 ( -1.290 1.290 7.676) 7.890 8.717 ( 9.223 -9.223 -3.781) 13.580 11.580 ( 1.869 -1.869 -0.072) 2.645 11.732 ( 0.189 -0.189 0.761) 0.806 12.169 ( -2.493 2.493 -2.248) 4.181 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 9.364 -9.364 2.665) 13.509 3.296 ( 9.320 -9.320 5.451) 14.264 4.458 ( 5.473 -5.473 -5.681) 9.601 6.871 ( -2.155 2.155 -0.792) 3.149 7.455 ( -1.480 1.480 6.462) 6.792 8.420 ( 10.553 -10.553 -5.367) 15.860 11.538 ( 1.523 -1.523 -0.175) 2.161 11.734 ( 1.116 -1.116 1.475) 2.160 12.203 ( -2.658 2.658 -1.718) 4.133 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 12.175 -12.175 0.000) 17.219 3.074 ( 12.704 -12.704 0.000) 17.967 4.227 ( 10.989 -10.989 0.000) 15.541 6.929 ( -3.044 3.044 0.000) 4.305 7.517 ( 0.683 -0.683 0.000) 0.965 8.152 ( 7.992 -7.992 0.000) 11.302 11.505 ( 1.240 -1.240 0.000) 1.753 11.698 ( 2.853 -2.853 0.000) 4.035 12.264 ( -3.420 3.420 0.000) 4.837 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 0.000 -0.000 17.550) 17.550 2.788 ( 0.000 -0.000 17.550) 17.550 4.383 ( 0.000 -0.000 19.532) 19.532 7.057 ( -0.000 0.000 -4.663) 4.663 7.057 ( -0.000 0.000 -4.663) 4.663 8.219 ( 0.000 -0.000 14.507) 14.507 11.608 ( 0.000 -0.000 5.192) 5.192 11.608 ( 0.000 -0.000 5.192) 5.192 12.490 ( -0.000 0.000 -3.828) 3.828 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( -0.507 0.507 14.766) 14.783 3.054 ( -5.958 5.958 14.304) 16.601 4.549 ( 1.178 -1.178 11.128) 11.252 6.999 ( -0.403 0.403 -5.784) 5.812 7.025 ( -2.381 2.381 -5.775) 6.685 8.403 ( 0.238 -0.238 17.179) 17.182 11.668 ( 0.214 -0.214 5.245) 5.253 11.694 ( -1.818 1.818 5.467) 6.042 12.403 ( 3.256 -3.256 -4.355) 6.338 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -0.597 0.597 12.423) 12.452 3.359 ( -6.678 6.678 10.422) 14.065 4.604 ( 1.473 -1.473 4.542) 4.996 6.943 ( -0.760 0.760 -5.921) 6.017 7.029 ( -3.442 3.442 -5.130) 7.072 8.611 ( -0.444 0.444 17.666) 17.677 11.716 ( 0.741 -0.741 4.616) 4.733 11.810 ( -2.376 2.376 5.174) 6.169 12.245 ( 5.070 -5.070 -5.249) 8.886 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( -0.298 0.298 10.457) 10.465 3.579 ( -3.048 3.048 6.890) 8.127 4.605 ( 0.472 -0.472 0.159) 0.687 6.897 ( -0.802 0.802 -4.985) 5.112 7.069 ( -3.661 3.661 -2.142) 5.603 8.831 ( -1.165 1.165 15.851) 15.936 11.738 ( 1.474 -1.474 3.445) 4.026 11.901 ( -0.411 0.411 2.354) 2.425 12.069 ( 3.609 -3.609 -4.555) 6.841 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 0.545 -0.545 8.410) 8.445 3.667 ( 1.079 -1.079 4.804) 5.041 4.595 ( -0.695 0.695 -2.276) 2.480 6.863 ( -0.487 0.487 -3.440) 3.508 7.148 ( -3.323 3.323 1.403) 4.904 9.012 ( 0.276 -0.276 11.696) 11.703 11.727 ( 2.181 -2.181 2.059) 3.708 11.819 ( 2.915 -2.915 -6.162) 7.414 12.048 ( -0.856 0.856 2.278) 2.580 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.469 ( 2.034 -2.034 6.002) 6.656 3.662 ( 3.393 -3.393 4.004) 6.250 4.584 ( -1.016 1.016 -3.056) 3.377 6.838 ( -0.096 0.096 -1.960) 1.965 7.250 ( -2.737 2.737 3.426) 5.169 9.061 ( 4.640 -4.640 5.677) 8.677 11.687 ( 2.575 -2.575 0.863) 3.742 11.710 ( 0.076 -0.076 -5.180) 5.181 12.093 ( -0.711 0.711 1.708) 1.982 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 4.166 -4.166 3.160) 6.686 3.611 ( 4.535 -4.535 3.091) 7.119 4.564 ( 0.033 -0.033 -2.605) 2.605 6.824 ( -0.140 0.140 -0.870) 0.892 7.352 ( -2.574 2.574 3.138) 4.806 8.926 ( 9.501 -9.501 0.518) 13.446 11.632 ( 2.491 -2.491 0.162) 3.527 11.697 ( -2.065 2.065 -1.849) 3.456 12.121 ( -0.750 0.750 0.353) 1.119 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.342 ( 6.789 -6.789 0.000) 9.602 3.508 ( 6.214 -6.214 0.000) 8.789 4.519 ( 2.422 -2.422 0.000) 3.425 6.830 ( -0.942 0.942 0.000) 1.332 7.437 ( -2.727 2.727 0.000) 3.857 8.665 ( 11.917 -11.917 0.000) 16.854 11.579 ( 2.037 -2.037 0.000) 2.881 11.736 ( -1.435 1.435 0.000) 2.030 12.146 ( -1.456 1.456 0.000) 2.059 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 0.000 -0.000 12.544) 12.544 3.140 ( 0.000 -0.000 12.544) 12.544 4.662 ( 0.000 -0.000 5.337) 5.337 6.918 ( -0.000 0.000 -6.857) 6.857 6.918 ( -0.000 0.000 -6.857) 6.857 8.624 ( 0.000 -0.000 18.839) 18.839 11.734 ( 0.000 -0.000 5.265) 5.265 11.734 ( 0.000 -0.000 5.265) 5.265 12.392 ( -0.000 0.000 -4.420) 4.420 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( -0.428 0.428 10.322) 10.340 3.332 ( -4.664 4.664 9.501) 11.566 4.679 ( 1.497 -1.497 1.296) 2.482 6.846 ( -0.887 0.887 -6.772) 6.888 6.874 ( -3.125 3.125 -6.596) 7.940 8.834 ( 0.670 -0.670 18.162) 18.187 11.787 ( 0.539 -0.539 4.595) 4.657 11.813 ( -1.597 1.597 4.322) 4.877 12.297 ( 3.520 -3.520 -4.348) 6.609 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.401 ( -0.648 0.648 8.159) 8.210 3.544 ( -5.140 5.140 5.555) 9.149 4.638 ( 1.980 -1.980 -0.649) 2.874 6.805 ( -1.675 1.675 -5.408) 5.904 6.913 ( -5.644 5.644 -4.337) 9.083 9.020 ( 0.558 -0.558 15.825) 15.845 11.812 ( 1.316 -1.316 3.391) 3.868 11.882 ( -0.968 0.968 0.172) 1.380 12.149 ( 4.809 -4.809 -1.919) 7.066 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.497 ( -0.412 0.412 5.774) 5.804 3.685 ( -2.653 2.653 2.508) 4.513 4.585 ( 1.363 -1.363 -1.279) 2.314 6.796 ( -1.801 1.801 -3.315) 4.180 7.028 ( -6.587 6.587 -1.219) 9.394 9.170 ( 0.837 -0.837 11.583) 11.643 11.803 ( 2.143 -2.143 1.975) 3.618 11.809 ( 3.285 -3.285 -6.166) 7.720 12.092 ( 1.046 -1.046 3.051) 3.391 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.550 ( 0.438 -0.438 3.037) 3.099 3.732 ( 0.250 -0.250 1.170) 1.223 4.551 ( 0.264 -0.264 -1.104) 1.166 6.805 ( -1.167 1.167 -1.351) 2.132 7.174 ( -5.651 5.651 0.602) 8.015 9.227 ( 3.243 -3.243 5.404) 7.088 11.671 ( 2.082 -2.082 -4.161) 5.097 11.761 ( 2.743 -2.743 0.740) 3.948 12.113 ( 0.168 -0.168 1.798) 1.813 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 1.971 -1.971 0.000) 2.788 3.707 ( 2.440 -2.440 0.000) 3.450 4.546 ( -0.316 0.316 0.000) 0.447 6.815 ( -0.332 0.332 0.000) 0.470 7.293 ( -3.947 3.947 0.000) 5.582 9.135 ( 7.078 -7.078 0.000) 10.010 11.637 ( -1.138 1.138 0.000) 1.609 11.697 ( 2.867 -2.867 0.000) 4.055 12.120 ( 0.056 -0.056 0.000) 0.079 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( 0.000 -0.000 7.999) 7.999 3.381 ( 0.000 -0.000 7.999) 7.999 4.698 ( -0.000 0.000 -0.920) 0.920 6.755 ( -0.000 0.000 -6.418) 6.418 6.755 ( -0.000 0.000 -6.418) 6.418 9.043 ( 0.000 -0.000 15.547) 15.547 11.844 ( 0.000 -0.000 3.887) 3.887 11.844 ( 0.000 -0.000 3.887) 3.887 12.291 ( -0.000 0.000 -3.948) 3.948 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( -0.507 0.507 5.570) 5.616 3.502 ( -3.286 3.286 4.920) 6.768 4.666 ( 1.313 -1.313 -1.399) 2.325 6.705 ( -1.404 1.404 -4.694) 5.097 6.738 ( -4.119 4.119 -4.465) 7.340 9.197 ( 0.410 -0.410 11.619) 11.633 11.874 ( 0.786 -0.786 2.663) 2.886 11.883 ( 0.104 -0.104 1.579) 1.586 12.215 ( 2.705 -2.705 -2.326) 4.477 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.533 ( -0.750 0.750 2.908) 3.096 3.628 ( -3.791 3.791 1.726) 5.633 4.614 ( 1.876 -1.876 -0.840) 2.783 6.711 ( -2.377 2.377 -2.218) 4.027 6.840 ( -7.256 7.256 -1.676) 10.398 9.296 ( 0.467 -0.467 6.517) 6.550 11.842 ( 3.343 -3.343 -1.890) 5.092 11.868 ( 1.660 -1.660 1.240) 2.656 12.148 ( 1.729 -1.729 0.651) 2.531 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( -0.475 0.475 0.000) 0.671 3.712 ( -2.350 2.350 0.000) 3.323 4.567 ( 1.496 -1.496 0.000) 2.115 6.755 ( -2.238 2.238 0.000) 3.165 7.014 ( -7.729 7.729 0.000) 10.930 9.316 ( 1.353 -1.353 0.000) 1.913 11.726 ( 4.405 -4.405 0.000) 6.230 11.827 ( 2.395 -2.395 0.000) 3.387 12.132 ( 0.519 -0.519 0.000) 0.734 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.510 ( 0.000 -0.000 2.846) 2.846 3.510 ( 0.000 -0.000 2.846) 2.846 4.667 ( -0.000 0.000 -1.027) 1.027 6.643 ( -0.000 0.000 -2.672) 2.672 6.643 ( -0.000 0.000 -2.672) 2.672 9.305 ( 0.000 -0.000 6.001) 6.001 11.908 ( 0.000 -0.000 1.426) 1.426 11.908 ( 0.000 -0.000 1.426) 1.426 12.221 ( -0.000 0.000 -1.673) 1.673 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.534 ( -0.541 0.541 0.000) 0.764 3.561 ( -2.666 2.666 0.000) 3.770 4.646 ( 1.204 -1.204 0.000) 1.703 6.647 ( -1.635 1.635 0.000) 2.312 6.683 ( -4.612 4.612 0.000) 6.522 9.340 ( 0.117 -0.117 0.000) 0.166 11.898 ( 1.723 -1.723 0.000) 2.437 11.906 ( 0.879 -0.879 0.000) 1.243 12.190 ( 1.591 -1.591 0.000) 2.250 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 0.000 12.397 26.385) 29.152 1.869 ( 0.000 15.521 26.796) 30.967 2.891 ( 0.000 17.100 41.355) 44.751 7.119 ( -0.000 -1.943 -0.424) 1.989 7.204 ( 0.000 4.546 1.868) 4.915 7.928 ( 0.000 3.027 0.721) 3.112 11.433 ( 0.000 0.488 1.968) 2.028 11.456 ( 0.000 2.297 2.827) 3.643 12.558 ( -0.000 -4.784 -2.282) 5.301 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 0.220 12.442 20.224) 23.746 2.356 ( -1.725 12.983 23.498) 26.901 3.559 ( -8.822 15.157 29.739) 34.525 7.084 ( -1.038 -3.371 -1.299) 3.759 7.267 ( 5.001 6.063 2.095) 8.133 8.012 ( -6.286 3.218 1.598) 7.241 11.466 ( -0.479 0.190 2.466) 2.519 11.525 ( 0.876 3.047 4.007) 5.109 12.460 ( 0.793 -4.951 -3.012) 5.849 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 2.062 10.910 14.688) 18.412 2.738 ( 1.566 7.113 20.910) 22.142 4.127 ( -12.264 12.154 17.489) 24.576 7.035 ( -1.672 -4.563 -1.661) 5.136 7.266 ( 8.928 4.780 0.914) 10.169 8.190 ( -9.850 5.212 3.562) 11.700 11.505 ( -0.807 -0.377 2.921) 3.053 11.591 ( 2.358 2.509 4.629) 5.769 12.368 ( -0.488 -3.288 -3.530) 4.849 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 3.927 8.509 11.161) 14.574 2.979 ( 5.237 2.301 17.820) 18.715 4.527 ( -10.993 7.814 7.125) 15.254 6.982 ( -1.868 -4.671 -1.419) 5.227 7.202 ( 9.491 2.791 -0.284) 9.897 8.433 ( -9.496 6.871 5.647) 13.010 11.543 ( -0.808 -0.830 3.108) 3.317 11.634 ( 3.265 1.418 4.381) 5.645 12.315 ( -2.374 -1.234 -3.991) 4.805 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 5.414 5.708 9.289) 12.173 3.101 ( 7.900 -0.196 14.572) 16.577 4.741 ( -7.540 3.408 0.145) 8.276 6.941 ( -1.796 -3.559 -0.708) 4.049 7.118 ( 8.088 1.441 -0.141) 8.217 8.681 ( -6.817 6.261 5.776) 10.910 11.576 ( -0.389 -0.829 2.758) 2.906 11.654 ( 3.284 0.695 3.740) 5.025 12.293 ( -3.692 -0.253 -4.644) 5.938 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 6.776 2.203 8.064) 10.761 3.144 ( 9.814 -0.525 11.834) 15.383 4.814 ( -4.906 0.759 -3.193) 5.902 6.925 ( -1.356 -1.422 -0.457) 2.018 7.057 ( 5.440 0.548 1.902) 5.789 8.844 ( -2.279 2.586 2.741) 4.404 11.595 ( 0.502 -0.348 1.760) 1.863 11.663 ( 3.174 0.241 3.299) 4.584 12.283 ( -4.580 -0.053 -5.008) 6.787 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 0.000 7.270 21.805) 22.985 2.452 ( 0.000 11.279 22.355) 25.039 3.774 ( 0.000 5.093 32.354) 32.753 7.096 ( -0.000 -2.812 -1.716) 3.294 7.220 ( 0.000 6.927 -1.025) 7.003 7.990 ( 0.000 1.524 5.527) 5.733 11.499 ( 0.000 -0.076 3.656) 3.656 11.540 ( 0.000 3.109 4.311) 5.315 12.497 ( -0.000 -5.441 -2.963) 6.195 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 2.876 7.536 17.159) 18.960 2.863 ( -4.040 9.984 19.174) 21.992 4.162 ( -3.677 4.113 20.616) 21.341 7.043 ( -1.705 -3.875 -2.274) 4.805 7.265 ( 4.068 7.549 -2.601) 8.961 8.118 ( -4.248 2.720 8.348) 9.753 11.545 ( -0.485 -0.542 4.148) 4.212 11.634 ( 0.492 3.313 5.250) 6.228 12.381 ( 0.995 -5.689 -3.876) 6.955 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 3.608 6.282 13.681) 15.480 3.188 ( 0.057 4.718 16.694) 17.348 4.443 ( -6.122 4.016 9.316) 11.849 6.993 ( -2.273 -4.244 -2.004) 5.215 7.239 ( 6.795 5.204 -3.085) 9.098 8.344 ( -6.699 5.533 10.038) 13.276 11.591 ( -0.416 -1.020 4.209) 4.351 11.715 ( 1.943 1.310 5.900) 6.348 12.266 ( -0.383 -3.480 -5.410) 6.444 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 4.200 4.349 11.575) 13.059 3.363 ( 4.970 -0.160 14.120) 14.970 4.619 ( -6.268 3.152 1.087) 7.099 6.952 ( -1.862 -3.434 -1.301) 4.118 7.176 ( 6.679 2.924 -1.511) 7.446 8.614 ( -6.033 6.393 9.740) 13.121 11.626 ( 0.248 -1.227 3.605) 3.816 11.752 ( 3.116 -1.268 5.525) 6.469 12.189 ( -2.678 -0.505 -6.720) 7.252 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 5.042 1.846 10.089) 11.429 3.419 ( 8.085 -2.390 11.772) 14.480 4.698 ( -5.000 1.713 -3.288) 6.224 6.923 ( -0.539 -1.590 -1.228) 2.080 7.133 ( 4.416 1.100 1.970) 4.959 8.830 ( -2.531 3.743 6.843) 8.200 11.639 ( 1.270 -1.027 2.409) 2.910 11.751 ( 2.904 -1.833 3.752) 5.086 12.156 ( -4.155 0.918 -6.373) 7.663 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( 6.266 -1.623 8.473) 10.662 3.412 ( 9.978 -2.282 10.269) 14.499 4.711 ( -3.692 0.582 -5.157) 6.369 6.898 ( 0.671 0.455 -1.681) 1.866 7.150 ( 1.317 -0.246 5.662) 5.819 8.895 ( 2.814 -1.581 1.675) 3.636 11.629 ( 2.337 -0.413 1.147) 2.636 11.738 ( 2.381 -0.725 2.116) 3.267 12.156 ( -4.991 1.035 -4.865) 7.046 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 7.627 -5.457 6.860) 11.619 3.374 ( 11.950 -1.884 8.979) 15.066 4.672 ( -1.352 -1.075 -6.671) 6.891 6.885 ( 0.365 2.058 -1.740) 2.720 7.223 ( -1.100 -0.992 7.938) 8.075 8.769 ( 7.547 -6.482 -3.747) 10.631 11.603 ( 3.252 0.275 0.229) 3.272 11.731 ( 2.498 0.281 2.112) 3.283 12.178 ( -5.243 0.909 -3.736) 6.501 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 9.559 -8.213 5.281) 13.665 3.282 ( 14.236 -3.966 6.665) 16.212 4.545 ( 3.784 -3.960 -7.968) 9.669 6.900 ( -0.855 3.312 -1.486) 3.729 7.329 ( -2.591 -2.038 8.791) 9.389 8.508 ( 9.714 -8.225 -7.183) 14.615 11.568 ( 3.562 0.609 -0.264) 3.623 11.729 ( 3.384 -0.092 2.682) 4.319 12.211 ( -4.846 1.522 -2.869) 5.834 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 12.998 -9.881 2.894) 16.582 3.087 ( 16.225 -8.952 3.065) 18.783 4.301 ( 11.923 -7.142 -6.315) 15.265 6.946 ( -1.963 3.985 -0.899) 4.532 7.421 ( -2.447 -4.589 7.075) 8.781 8.219 ( 8.967 -6.254 -6.873) 12.914 11.530 ( 3.304 0.488 -0.295) 3.353 11.700 ( 4.303 -2.031 1.804) 5.089 12.269 ( -4.216 3.522 -1.252) 5.634 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 17.374 -11.028 -0.000) 20.578 2.762 ( 18.694 -13.854 -0.000) 23.268 3.961 ( 21.430 -10.501 -0.000) 23.865 7.013 ( -2.229 3.866 -0.000) 4.462 7.408 ( 0.305 -7.713 0.000) 7.719 8.036 ( 5.153 -2.673 -0.000) 5.805 11.495 ( 2.850 0.112 -0.000) 2.852 11.623 ( 4.541 -3.559 -0.000) 5.769 12.362 ( -3.606 5.242 -0.000) 6.362 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 0.000 4.477 16.356) 16.958 2.913 ( 0.000 9.654 16.951) 19.507 4.367 ( 0.000 -0.972 17.741) 17.767 7.032 ( -0.000 -2.089 -3.784) 4.322 7.146 ( 0.000 6.985 -5.114) 8.657 8.217 ( 0.000 0.155 13.782) 13.783 11.602 ( 0.000 -0.488 5.020) 5.044 11.655 ( 0.000 3.531 5.317) 6.383 12.415 ( -0.000 -5.857 -4.064) 7.129 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( 2.591 4.489 13.305) 14.279 3.247 ( -4.293 9.315 13.491) 16.947 4.509 ( -0.630 -1.618 9.064) 9.229 6.974 ( -1.562 -1.942 -3.570) 4.354 7.155 ( 1.461 7.217 -6.191) 9.620 8.410 ( -1.617 1.422 15.849) 15.995 11.654 ( -0.001 -0.910 4.952) 5.035 11.765 ( -0.282 3.481 5.647) 6.639 12.273 ( 1.484 -6.877 -5.351) 8.838 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( 2.574 3.423 11.178) 11.971 3.506 ( -0.720 5.040 10.242) 11.437 4.574 ( -2.016 -0.700 2.328) 3.158 6.937 ( -1.333 -1.029 -2.758) 3.232 7.145 ( 1.806 5.453 -4.253) 7.147 8.650 ( -2.639 3.229 15.220) 15.781 11.692 ( 0.740 -1.229 4.157) 4.398 11.859 ( 1.029 0.639 5.818) 5.942 12.112 ( 0.161 -4.740 -7.354) 8.751 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 2.751 1.770 9.460) 10.010 3.623 ( 3.964 0.680 7.886) 8.852 4.603 ( -3.054 0.234 -1.921) 3.615 6.911 ( 0.255 0.261 -2.223) 2.252 7.155 ( 0.619 3.227 -0.030) 3.286 8.877 ( -1.374 2.687 12.087) 12.458 11.703 ( 1.801 -1.413 2.785) 3.606 11.851 ( 3.019 -4.151 0.217) 5.137 12.037 ( -3.030 0.749 -3.563) 4.736 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.401 ( 3.578 -0.656 7.505) 8.340 3.637 ( 6.861 -1.097 6.719) 9.665 4.609 ( -3.104 0.389 -3.786) 4.911 6.884 ( 1.640 1.094 -1.814) 2.679 7.206 ( -0.906 1.351 3.589) 3.941 8.995 ( 2.839 -1.345 6.773) 7.466 11.684 ( 2.529 -1.223 1.259) 3.078 11.764 ( 1.019 -1.334 -3.422) 3.811 12.064 ( -2.813 0.347 -0.155) 2.839 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.401 ( 4.841 -3.773 5.219) 8.057 3.607 ( 8.660 -1.221 6.016) 10.615 4.593 ( -1.925 -0.305 -4.318) 4.738 6.860 ( 1.782 1.551 -1.309) 2.700 7.286 ( -2.478 0.157 5.013) 5.594 8.926 ( 8.244 -6.696 0.957) 10.664 11.650 ( 3.603 -0.346 0.635) 3.675 11.731 ( -0.513 1.900 -2.255) 2.993 12.097 ( -3.162 -0.480 -0.274) 3.210 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( 6.679 -6.290 2.915) 9.627 3.534 ( 10.483 -2.765 3.948) 11.538 4.538 ( 1.230 -1.939 -3.642) 4.305 6.853 ( 0.728 2.216 -0.756) 2.452 7.379 ( -4.310 -0.600 4.132) 6.001 8.692 ( 12.114 -9.830 -2.146) 15.748 11.607 ( 4.134 0.233 0.069) 4.141 11.755 ( 0.373 2.921 0.162) 2.949 12.125 ( -3.967 -0.302 -0.909) 4.081 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( 9.809 -8.014 -0.000) 12.667 3.370 ( 12.584 -6.536 -0.000) 14.180 4.436 ( 6.249 -4.035 -0.000) 7.438 6.881 ( -0.869 3.165 -0.000) 3.282 7.452 ( -5.228 -1.985 0.000) 5.593 8.406 ( 12.938 -9.354 -0.000) 15.965 11.564 ( 3.814 0.509 -0.000) 3.848 11.763 ( 2.793 0.632 -0.000) 2.864 12.175 ( -4.566 1.704 0.000) 4.874 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( 0.000 2.606 11.762) 12.047 3.251 ( 0.000 8.656 11.835) 14.663 4.625 ( 0.000 -2.855 5.130) 5.871 6.921 ( -0.000 0.174 -5.422) 5.425 6.997 ( -0.000 6.206 -7.166) 9.480 8.609 ( 0.000 -0.828 18.529) 18.548 11.725 ( 0.000 -0.749 5.136) 5.190 11.778 ( 0.000 3.482 4.889) 6.002 12.309 ( -0.000 -6.673 -4.736) 8.183 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( 1.095 2.513 9.546) 9.932 3.499 ( -2.827 8.582 8.035) 12.091 4.619 ( 0.430 -3.296 1.201) 3.534 6.880 ( -0.504 1.726 -4.247) 4.612 7.003 ( -1.560 7.164 -6.146) 9.567 8.818 ( -0.151 -0.167 17.685) 17.687 11.766 ( 0.729 -1.198 4.272) 4.496 11.876 ( -0.928 3.483 2.852) 4.596 12.147 ( 2.068 -8.678 -4.408) 9.951 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 1.035 1.778 7.701) 7.971 3.676 ( -0.265 5.412 4.518) 7.055 4.582 ( -0.325 -2.489 -1.000) 2.702 6.866 ( 0.664 3.065 -3.107) 4.414 7.063 ( -3.493 6.477 -2.484) 7.766 9.014 ( 0.019 0.330 14.615) 14.619 11.775 ( 1.675 -1.872 2.460) 3.516 11.878 ( 1.741 -2.496 -6.221) 6.926 12.033 ( -0.278 -3.164 3.260) 4.551 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.509 ( 1.594 0.391 5.524) 5.762 3.744 ( 3.070 2.276 2.769) 4.719 4.552 ( -1.480 -1.291 -1.925) 2.750 6.859 ( 1.843 3.164 -1.864) 4.109 7.167 ( -4.062 4.690 0.764) 6.251 9.142 ( 2.263 -1.577 9.291) 9.692 11.710 ( 0.238 -3.720 -5.423) 6.581 11.771 ( 3.577 -1.158 0.128) 3.762 12.070 ( -1.112 -0.894 3.002) 3.324 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.525 ( 2.683 -1.950 2.793) 4.336 3.738 ( 5.512 0.943 2.060) 5.959 4.540 ( -1.872 -0.686 -1.677) 2.605 6.851 ( 2.457 2.431 -0.787) 3.544 7.273 ( -3.931 2.450 1.677) 4.926 9.120 ( 6.736 -5.826 3.146) 9.445 11.647 ( -2.156 0.577 -3.079) 3.803 11.718 ( 4.267 -0.814 0.270) 4.353 12.095 ( -1.226 -1.371 1.263) 2.231 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.464 ( 4.143 -4.381 0.000) 6.030 3.680 ( 7.756 -0.271 -0.000) 7.761 4.537 ( -0.850 -1.007 0.000) 1.318 6.843 ( 2.103 1.878 -0.000) 2.820 7.350 ( -4.194 0.678 0.000) 4.248 8.937 ( 10.812 -9.246 -0.000) 14.226 11.659 ( 4.516 -0.300 -0.000) 4.526 11.691 ( -2.657 3.748 -0.000) 4.594 12.101 ( -1.998 -1.602 0.000) 2.561 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.401 ( 0.000 1.558 7.712) 7.868 3.471 ( 0.000 7.074 6.899) 9.881 4.663 ( -0.000 -2.826 -0.693) 2.909 6.793 ( -0.000 3.048 -4.982) 5.841 6.832 ( -0.000 6.173 -6.299) 8.819 9.028 ( 0.000 -1.006 15.868) 15.900 11.832 ( 0.000 -1.035 3.676) 3.819 11.865 ( 0.000 1.640 2.139) 2.695 12.210 ( -0.000 -6.477 -3.151) 7.203 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 0.252 1.743 5.560) 5.832 3.630 ( -1.608 6.940 3.216) 7.816 4.610 ( 0.613 -3.303 -1.127) 3.544 6.788 ( 1.178 5.164 -3.173) 6.174 6.887 ( -4.728 7.932 -3.496) 9.874 9.182 ( 0.264 -0.705 12.057) 12.081 11.834 ( 0.749 -3.076 -0.273) 3.178 11.870 ( 1.310 -1.095 -0.663) 1.832 12.115 ( 0.684 -4.648 1.087) 4.822 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.562 ( 0.669 1.400 3.046) 3.418 3.734 ( -0.204 4.923 0.871) 5.003 4.555 ( 0.143 -2.862 -0.799) 2.975 6.809 ( 1.655 5.412 -1.395) 5.829 7.027 ( -6.351 7.899 -0.706) 10.160 9.276 ( 1.094 -1.225 6.390) 6.598 11.719 ( 1.631 -6.196 -3.786) 7.443 11.835 ( 3.119 -1.251 0.875) 3.472 12.106 ( -0.648 -1.692 1.827) 2.573 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.577 ( 1.486 0.054 -0.000) 1.487 3.772 ( 2.432 2.860 -0.000) 3.754 4.528 ( -1.015 -1.748 0.000) 2.021 6.836 ( 2.205 4.137 -0.000) 4.688 7.178 ( -5.550 5.580 -0.000) 7.870 9.260 ( 3.630 -3.455 -0.000) 5.011 11.624 ( -0.120 -3.300 0.000) 3.302 11.783 ( 3.981 -1.274 -0.000) 4.180 12.109 ( -0.863 -1.395 0.000) 1.640 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.529 ( -0.000 1.497 3.001) 3.354 3.576 ( -0.000 5.208 2.059) 5.600 4.637 ( -0.000 -2.491 -0.904) 2.650 6.709 ( 0.000 5.333 -1.840) 5.641 6.722 ( -0.000 6.363 -2.739) 6.927 9.301 ( -0.000 -0.412 6.333) 6.347 11.871 ( -0.000 -3.423 -0.228) 3.430 11.899 ( 0.000 -0.698 1.214) 1.400 12.172 ( 0.000 -3.571 -0.437) 3.598 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( 0.354 1.884 -0.000) 1.917 3.663 ( -1.494 5.731 -0.000) 5.922 4.593 ( 0.615 -3.152 0.000) 3.211 6.748 ( 1.885 6.468 -0.000) 6.737 6.845 ( -6.027 8.526 -0.000) 10.441 9.332 ( 0.247 -0.559 0.000) 0.611 11.796 ( 1.416 -6.504 0.000) 6.656 11.885 ( 1.860 -1.063 -0.000) 2.143 12.135 ( -0.086 -2.485 0.000) 2.486 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 0.000 6.968 13.444) 15.142 3.169 ( 0.000 10.576 15.676) 18.911 4.366 ( 0.000 1.399 12.481) 12.560 6.964 ( -0.000 -3.507 -2.009) 4.042 7.334 ( 0.000 7.613 -5.900) 9.631 8.253 ( 0.000 3.603 13.037) 13.526 11.585 ( 0.000 -0.956 4.625) 4.723 11.740 ( 0.000 2.846 5.349) 6.059 12.262 ( -0.000 -5.898 -5.107) 7.801 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 2.987 5.993 10.237) 12.232 3.437 ( 1.267 6.117 13.069) 14.485 4.498 ( -3.133 0.892 4.865) 5.855 6.916 ( -0.927 -2.823 -0.640) 3.040 7.311 ( 3.700 5.211 -6.019) 8.779 8.496 ( -3.126 6.212 14.089) 15.711 11.628 ( 0.016 -1.226 4.733) 4.889 11.810 ( 1.409 -0.594 5.000) 5.229 12.142 ( -1.120 -2.989 -6.719) 7.439 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( 4.072 4.319 8.284) 10.191 3.582 ( 5.225 1.614 10.735) 12.048 4.577 ( -4.577 0.738 -0.661) 4.683 6.902 ( -0.936 -1.842 0.834) 2.228 7.251 ( 4.676 3.162 -3.438) 6.609 8.766 ( -2.502 6.360 11.860) 13.688 11.663 ( 0.732 -1.117 4.086) 4.299 11.805 ( 1.378 -4.046 2.350) 4.878 12.075 ( -2.257 0.818 -5.891) 6.362 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.374 ( 5.169 1.680 6.762) 8.675 3.625 ( 7.720 -0.028 9.011) 11.866 4.610 ( -4.471 0.240 -3.473) 5.666 6.906 ( -0.041 -0.670 1.064) 1.258 7.208 ( 3.327 1.152 0.134) 3.523 8.945 ( 1.570 2.755 7.247) 7.910 11.677 ( 1.586 -0.591 2.490) 3.011 11.770 ( -0.324 -1.990 -0.147) 2.021 12.060 ( -2.252 0.746 -3.419) 4.161 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 0.000 4.032 9.761) 10.561 3.483 ( 0.000 9.583 10.775) 14.420 4.551 ( 0.000 -2.815 3.779) 4.712 6.918 ( -0.000 -0.587 -1.840) 1.931 7.170 ( 0.000 7.582 -7.303) 10.527 8.618 ( 0.000 2.263 17.163) 17.311 11.701 ( 0.000 -1.230 4.891) 5.044 11.868 ( 0.000 2.957 5.177) 5.962 12.118 ( -0.000 -8.054 -6.887) 10.597 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 1.527 3.176 7.755) 8.518 3.682 ( 1.133 5.961 7.549) 9.685 4.547 ( -1.335 -2.250 -0.046) 2.617 6.912 ( -0.083 0.644 0.141) 0.665 7.172 ( 0.553 6.379 -5.363) 8.352 8.851 ( -0.653 3.324 15.348) 15.718 11.734 ( 0.739 -1.395 3.785) 4.101 11.908 ( 1.608 -7.495 -0.611) 7.690 11.979 ( -1.622 1.726 -2.850) 3.706 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.475 ( 2.461 1.689 6.244) 6.920 3.772 ( 4.214 2.354 5.366) 7.218 4.536 ( -2.670 -1.173 -2.302) 3.715 6.924 ( 1.500 1.457 0.755) 2.223 7.190 ( -0.405 3.819 -1.565) 4.147 9.042 ( 1.250 1.947 10.934) 11.176 11.716 ( 0.072 -3.276 -2.611) 4.189 11.788 ( 1.069 -2.925 -0.858) 3.230 12.022 ( -0.727 0.938 1.670) 2.049 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.505 ( 3.961 -0.794 4.174) 5.809 3.785 ( 6.072 0.957 4.472) 7.602 4.530 ( -3.072 -0.505 -2.922) 4.270 6.921 ( 3.107 1.683 0.212) 3.540 7.230 ( -2.110 0.480 1.387) 2.570 9.095 ( 5.969 -2.315 5.037) 8.146 11.664 ( -3.106 0.258 -3.843) 4.948 11.758 ( 3.201 0.161 0.774) 3.297 12.047 ( -0.764 -1.046 1.268) 1.813 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.462 ( 5.420 -3.173 2.046) 6.606 3.755 ( 7.689 -0.435 2.969) 8.254 4.525 ( -1.934 -0.230 -2.188) 2.929 6.901 ( 3.121 1.509 -0.203) 3.472 7.277 ( -4.122 -2.242 1.852) 5.045 8.970 ( 11.165 -6.326 0.538) 12.844 11.700 ( 0.162 2.187 0.264) 2.209 11.738 ( 0.729 4.253 -1.192) 4.477 12.048 ( -1.672 -2.659 0.317) 3.157 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 7.115 -4.643 -0.000) 8.496 3.646 ( 10.139 -3.749 -0.000) 10.810 4.517 ( 0.923 -0.080 -0.000) 0.927 6.890 ( 1.512 1.785 -0.000) 2.339 7.313 ( -6.027 -3.995 0.000) 7.231 8.733 ( 14.354 -7.384 -0.000) 16.141 11.672 ( 4.835 1.088 -0.000) 4.956 11.818 ( 0.972 6.321 -0.000) 6.395 12.051 ( -4.993 -1.937 0.000) 5.355 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.448 ( -0.000 2.346 6.965) 7.350 3.669 ( -0.000 8.563 4.994) 9.913 4.579 ( -0.000 -3.957 -0.567) 3.998 6.880 ( 0.000 3.785 -1.253) 3.987 7.013 ( -0.000 8.358 -5.728) 10.133 9.014 ( -0.000 0.263 15.475) 15.477 11.796 ( 0.000 -2.008 2.413) 3.139 11.897 ( -0.000 -0.597 -4.623) 4.662 12.032 ( 0.000 -6.248 2.382) 6.687 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.540 ( 0.828 1.848 5.211) 5.591 3.792 ( 1.006 6.089 2.091) 6.517 4.525 ( -0.654 -3.476 -1.258) 3.754 6.916 ( 2.419 4.894 0.106) 5.461 7.074 ( -3.213 7.202 -2.762) 8.356 9.174 ( 0.611 0.182 10.966) 10.984 11.713 ( 0.076 -6.485 -6.246) 9.004 11.839 ( 1.762 -1.331 1.305) 2.565 12.047 ( -0.637 -1.008 3.228) 3.442 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.585 ( 2.197 0.369 2.720) 3.516 3.842 ( 3.067 3.762 1.089) 4.974 4.491 ( -1.913 -2.246 -1.140) 3.163 6.932 ( 4.198 4.368 0.043) 6.058 7.174 ( -4.400 3.910 -0.092) 5.887 9.238 ( 3.350 -1.899 4.829) 6.177 11.596 ( -1.910 -3.370 -3.852) 5.463 11.814 ( 3.380 -0.485 0.939) 3.541 12.071 ( -0.764 -1.258 1.434) 2.055 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.557 ( 3.776 -1.708 -0.000) 4.144 3.837 ( 5.100 1.944 -0.000) 5.458 4.492 ( -2.529 -0.965 0.000) 2.707 6.923 ( 4.390 2.705 -0.000) 5.156 7.250 ( -4.238 0.234 0.000) 4.245 9.159 ( 7.729 -4.861 -0.000) 9.131 11.605 ( -4.408 2.041 0.000) 4.858 11.771 ( 4.470 0.292 -0.000) 4.479 12.068 ( -0.695 -2.041 0.000) 2.156 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.573 ( -0.000 1.994 3.200) 3.770 3.729 ( -0.000 7.182 0.688) 7.215 4.557 ( -0.000 -4.004 -0.719) 4.068 6.867 ( 0.000 7.381 0.294) 7.386 6.911 ( -0.000 8.819 -2.891) 9.281 9.288 ( -0.000 -0.613 6.575) 6.604 11.739 ( -0.000 -7.409 -3.428) 8.164 11.878 ( 0.000 -1.009 1.029) 1.441 12.095 ( -0.000 -2.422 1.644) 2.927 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( 0.914 1.520 -0.000) 1.774 3.809 ( 0.687 6.067 -0.000) 6.106 4.508 ( -0.502 -3.762 0.000) 3.795 6.916 ( 4.507 6.972 -0.000) 8.302 7.043 ( -5.701 7.317 -0.000) 9.276 9.313 ( 0.991 -1.091 0.000) 1.474 11.624 ( 0.047 -7.041 0.000) 7.041 11.861 ( 2.082 -0.857 -0.000) 2.251 12.087 ( -0.727 -1.542 0.000) 1.705 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.506 ( -0.000 2.455 5.753) 6.255 3.823 ( -0.000 3.732 4.745) 6.037 4.502 ( -0.000 -2.045 -1.621) 2.609 6.943 ( 0.000 1.093 2.829) 3.032 7.185 ( -0.000 5.545 -4.678) 7.254 9.056 ( -0.000 3.343 12.477) 12.917 11.711 ( 0.000 -5.789 -5.431) 7.938 11.803 ( 0.000 -3.043 2.204) 3.757 12.017 ( -0.000 2.076 1.692) 2.679 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.576 ( 1.741 1.062 4.034) 4.520 3.881 ( 2.059 1.007 3.096) 3.852 4.470 ( -1.549 -0.780 -2.254) 2.844 6.984 ( 1.686 0.393 3.457) 3.867 7.193 ( -0.948 2.362 -2.969) 3.911 9.195 ( 2.287 1.558 7.378) 7.880 11.589 ( -2.140 -2.986 -5.469) 6.589 11.815 ( 1.330 -0.595 2.824) 3.178 12.048 ( 0.292 0.682 0.934) 1.193 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.614 ( -0.000 1.327 2.864) 3.157 3.878 ( -0.000 4.699 0.593) 4.736 4.466 ( -0.000 -3.168 -0.976) 3.315 7.013 ( -0.000 4.150 2.955) 5.095 7.092 ( 0.000 5.752 -3.316) 6.639 9.278 ( -0.000 -0.092 5.382) 5.383 11.571 ( -0.000 -5.666 -4.015) 6.944 11.857 ( 0.000 -0.701 1.337) 1.510 12.061 ( -0.000 -0.560 1.268) 1.386 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 5.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( 1.882 0.108 -0.000) 1.885 3.914 ( 1.545 1.999 -0.000) 2.526 4.440 ( -1.413 -1.288 0.000) 1.912 7.035 ( 4.865 2.409 -0.000) 5.429 7.150 ( -4.392 1.197 0.000) 4.553 9.287 ( 2.926 -0.879 -0.000) 3.055 11.516 ( -2.368 -1.392 0.000) 2.747 11.849 ( 1.858 -0.083 -0.000) 1.859 12.062 ( -0.005 -0.579 0.000) 0.579 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30375 10.0 880.374 880.374 880.374 -0.000 0.000 0.000 3/30375 20.0 1021.559 1021.559 1021.559 -0.000 0.000 0.000 3/30375 30.0 414.219 414.219 414.219 -0.000 0.000 0.000 3/30375 40.0 207.516 207.516 207.516 -0.000 0.000 0.000 3/30375 50.0 128.843 128.843 128.843 -0.000 0.000 0.000 3/30375 60.0 89.520 89.520 89.520 -0.000 0.000 0.000 3/30375 70.0 66.697 66.697 66.697 -0.000 0.000 0.000 3/30375 80.0 52.232 52.232 52.232 -0.000 0.000 0.000 3/30375 90.0 42.478 42.478 42.478 -0.000 0.000 0.000 3/30375 100.0 35.576 35.576 35.576 -0.000 0.000 0.000 3/30375 110.0 30.498 30.498 30.498 -0.000 0.000 0.000 3/30375 120.0 26.637 26.637 26.637 -0.000 0.000 0.000 3/30375 130.0 23.622 23.622 23.622 -0.000 0.000 0.000 3/30375 140.0 21.213 21.213 21.213 -0.000 0.000 0.000 3/30375 150.0 19.249 19.249 19.249 -0.000 0.000 0.000 3/30375 160.0 17.620 17.620 17.620 -0.000 0.000 0.000 3/30375 170.0 16.250 16.250 16.250 -0.000 0.000 0.000 3/30375 180.0 15.082 15.082 15.082 -0.000 0.000 0.000 3/30375 190.0 14.075 14.075 14.075 -0.000 0.000 0.000 3/30375 200.0 13.198 13.198 13.198 -0.000 0.000 0.000 3/30375 210.0 12.427 12.427 12.427 -0.000 0.000 0.000 3/30375 220.0 11.745 11.745 11.745 -0.000 0.000 0.000 3/30375 230.0 11.137 11.137 11.137 -0.000 0.000 0.000 3/30375 240.0 10.591 10.591 10.591 -0.000 0.000 0.000 3/30375 250.0 10.098 10.098 10.098 -0.000 0.000 0.000 3/30375 260.0 9.651 9.651 9.651 -0.000 0.000 0.000 3/30375 270.0 9.243 9.243 9.243 -0.000 0.000 0.000 3/30375 280.0 8.870 8.870 8.870 -0.000 0.000 0.000 3/30375 290.0 8.527 8.527 8.527 -0.000 0.000 0.000 3/30375 300.0 8.210 8.210 8.210 -0.000 0.000 0.000 3/30375 310.0 7.917 7.917 7.917 -0.000 0.000 0.000 3/30375 320.0 7.645 7.645 7.645 -0.000 0.000 0.000 3/30375 330.0 7.392 7.392 7.392 -0.000 0.000 0.000 3/30375 340.0 7.156 7.156 7.156 -0.000 0.000 0.000 3/30375 350.0 6.934 6.934 6.934 -0.000 0.000 0.000 3/30375 360.0 6.727 6.727 6.727 -0.000 0.000 0.000 3/30375 370.0 6.532 6.532 6.532 -0.000 0.000 0.000 3/30375 380.0 6.348 6.348 6.348 -0.000 0.000 0.000 3/30375 390.0 6.175 6.175 6.175 -0.000 0.000 0.000 3/30375 400.0 6.011 6.011 6.011 -0.000 0.000 0.000 3/30375 410.0 5.856 5.856 5.856 -0.000 0.000 0.000 3/30375 420.0 5.709 5.709 5.709 -0.000 0.000 0.000 3/30375 430.0 5.570 5.570 5.570 -0.000 0.000 0.000 3/30375 440.0 5.437 5.437 5.437 -0.000 0.000 0.000 3/30375 450.0 5.310 5.310 5.310 -0.000 0.000 0.000 3/30375 460.0 5.190 5.190 5.190 -0.000 0.000 0.000 3/30375 470.0 5.075 5.075 5.075 -0.000 0.000 0.000 3/30375 480.0 4.965 4.965 4.965 -0.000 0.000 0.000 3/30375 490.0 4.860 4.860 4.860 -0.000 0.000 0.000 3/30375 500.0 4.759 4.759 4.759 -0.000 0.000 0.000 3/30375 510.0 4.663 4.663 4.663 -0.000 0.000 0.000 3/30375 520.0 4.570 4.570 4.570 -0.000 0.000 0.000 3/30375 530.0 4.481 4.481 4.481 -0.000 0.000 0.000 3/30375 540.0 4.396 4.396 4.396 -0.000 0.000 0.000 3/30375 550.0 4.314 4.314 4.314 -0.000 0.000 0.000 3/30375 560.0 4.235 4.235 4.235 -0.000 0.000 0.000 3/30375 570.0 4.158 4.158 4.158 -0.000 0.000 0.000 3/30375 580.0 4.085 4.085 4.085 -0.000 0.000 0.000 3/30375 590.0 4.014 4.014 4.014 -0.000 0.000 0.000 3/30375 600.0 3.946 3.946 3.946 -0.000 0.000 0.000 3/30375 610.0 3.880 3.880 3.880 -0.000 0.000 0.000 3/30375 620.0 3.816 3.816 3.816 -0.000 0.000 0.000 3/30375 630.0 3.754 3.754 3.754 -0.000 0.000 0.000 3/30375 640.0 3.694 3.694 3.694 -0.000 0.000 0.000 3/30375 650.0 3.636 3.636 3.636 -0.000 0.000 0.000 3/30375 660.0 3.580 3.580 3.580 -0.000 0.000 0.000 3/30375 670.0 3.526 3.526 3.526 -0.000 0.000 0.000 3/30375 680.0 3.474 3.474 3.474 -0.000 0.000 0.000 3/30375 690.0 3.422 3.422 3.422 -0.000 0.000 0.000 3/30375 700.0 3.373 3.373 3.373 -0.000 0.000 0.000 3/30375 710.0 3.325 3.325 3.325 -0.000 0.000 0.000 3/30375 720.0 3.278 3.278 3.278 -0.000 0.000 0.000 3/30375 730.0 3.232 3.232 3.232 -0.000 0.000 0.000 3/30375 740.0 3.188 3.188 3.188 -0.000 0.000 0.000 3/30375 750.0 3.145 3.145 3.145 -0.000 0.000 0.000 3/30375 760.0 3.103 3.103 3.103 -0.000 0.000 0.000 3/30375 770.0 3.063 3.063 3.063 -0.000 0.000 0.000 3/30375 780.0 3.023 3.023 3.023 -0.000 0.000 0.000 3/30375 790.0 2.984 2.984 2.984 -0.000 0.000 0.000 3/30375 800.0 2.947 2.947 2.947 -0.000 0.000 0.000 3/30375 810.0 2.910 2.910 2.910 -0.000 0.000 0.000 3/30375 820.0 2.874 2.874 2.874 -0.000 0.000 0.000 3/30375 830.0 2.839 2.839 2.839 -0.000 0.000 0.000 3/30375 840.0 2.805 2.805 2.805 -0.000 0.000 0.000 3/30375 850.0 2.772 2.772 2.772 -0.000 0.000 0.000 3/30375 860.0 2.740 2.740 2.740 -0.000 0.000 0.000 3/30375 870.0 2.708 2.708 2.708 -0.000 0.000 0.000 3/30375 880.0 2.677 2.677 2.677 -0.000 0.000 0.000 3/30375 890.0 2.647 2.647 2.647 -0.000 0.000 0.000 3/30375 900.0 2.617 2.617 2.617 -0.000 0.000 0.000 3/30375 910.0 2.588 2.588 2.588 -0.000 0.000 0.000 3/30375 920.0 2.560 2.560 2.560 -0.000 0.000 0.000 3/30375 930.0 2.532 2.532 2.532 -0.000 0.000 0.000 3/30375 940.0 2.505 2.505 2.505 -0.000 0.000 0.000 3/30375 950.0 2.479 2.479 2.479 -0.000 0.000 0.000 3/30375 960.0 2.453 2.453 2.453 -0.000 0.000 0.000 3/30375 970.0 2.427 2.427 2.427 -0.000 0.000 0.000 3/30375 980.0 2.402 2.402 2.402 -0.000 0.000 0.000 3/30375 990.0 2.378 2.378 2.378 -0.000 0.000 0.000 3/30375 1000.0 2.354 2.354 2.354 -0.000 0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:38:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|