----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:18]------------------------- 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 2.784317985000000 2.784317985000000 b 2.784317985000000 0.000000000000000 2.784317985000000 c 2.784317985000000 2.784317985000000 0.000000000000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 *2 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.568635970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.568635970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.568635970000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 1 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 1 4 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 1 *5 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 2 6 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 2 7 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 2 8 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.137271940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.137271940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.137271940000000 Atomic positions (fractional): *1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 1 10 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 1 11 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 1 12 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 1 13 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 1 14 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 1 15 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 1 16 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 1 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 1 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 1 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 1 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 1 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 1 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 1 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 1 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 1 25 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 1 26 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 1 27 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 1 28 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 1 29 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 1 30 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 1 31 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 1 32 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 1 *33 Br 0.12500000000000 0.37500000000000 0.37500000000000 79.904 > 2 34 Br 0.62500000000000 0.37500000000000 0.37500000000000 79.904 > 2 35 Br 0.12500000000000 0.87500000000000 0.37500000000000 79.904 > 2 36 Br 0.62500000000000 0.87500000000000 0.37500000000000 79.904 > 2 37 Br 0.12500000000000 0.37500000000000 0.87500000000000 79.904 > 2 38 Br 0.62500000000000 0.37500000000000 0.87500000000000 79.904 > 2 39 Br 0.12500000000000 0.87500000000000 0.87500000000000 79.904 > 2 40 Br 0.62500000000000 0.87500000000000 0.87500000000000 79.904 > 2 41 Br 0.12500000000000 0.12500000000000 0.12500000000000 79.904 > 2 42 Br 0.62500000000000 0.12500000000000 0.12500000000000 79.904 > 2 43 Br 0.12500000000000 0.62500000000000 0.12500000000000 79.904 > 2 44 Br 0.62500000000000 0.62500000000000 0.12500000000000 79.904 > 2 45 Br 0.12500000000000 0.12500000000000 0.62500000000000 79.904 > 2 46 Br 0.62500000000000 0.12500000000000 0.62500000000000 79.904 > 2 47 Br 0.12500000000000 0.62500000000000 0.62500000000000 79.904 > 2 48 Br 0.62500000000000 0.62500000000000 0.62500000000000 79.904 > 2 49 Br 0.37500000000000 0.37500000000000 0.12500000000000 79.904 > 2 50 Br 0.87500000000000 0.37500000000000 0.12500000000000 79.904 > 2 51 Br 0.37500000000000 0.87500000000000 0.12500000000000 79.904 > 2 52 Br 0.87500000000000 0.87500000000000 0.12500000000000 79.904 > 2 53 Br 0.37500000000000 0.37500000000000 0.62500000000000 79.904 > 2 54 Br 0.87500000000000 0.37500000000000 0.62500000000000 79.904 > 2 55 Br 0.37500000000000 0.87500000000000 0.62500000000000 79.904 > 2 56 Br 0.87500000000000 0.87500000000000 0.62500000000000 79.904 > 2 57 Br 0.37500000000000 0.12500000000000 0.37500000000000 79.904 > 2 58 Br 0.87500000000000 0.12500000000000 0.37500000000000 79.904 > 2 59 Br 0.37500000000000 0.62500000000000 0.37500000000000 79.904 > 2 60 Br 0.87500000000000 0.62500000000000 0.37500000000000 79.904 > 2 61 Br 0.37500000000000 0.12500000000000 0.87500000000000 79.904 > 2 62 Br 0.87500000000000 0.12500000000000 0.87500000000000 79.904 > 2 63 Br 0.37500000000000 0.62500000000000 0.87500000000000 79.904 > 2 64 Br 0.87500000000000 0.62500000000000 0.87500000000000 79.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2995811 0.0000000 0.0000000 0.0000000 8.2995811 0.0000000 0.0000000 0.0000000 8.2995811 -------------------------- Born effective charges -------------------------- 1 Cu 1.2147894 0.0000000 0.0000000 0.0000000 1.2147894 0.0000000 0.0000000 0.0000000 1.2147894 2 Br -1.2147894 0.0000000 0.0000000 0.0000000 -1.2147894 0.0000000 0.0000000 0.0000000 -1.2147894 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 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: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 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: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 2.784317985000000 2.784317985000000 b 2.784317985000000 0.000000000000000 2.784317985000000 c 2.784317985000000 2.784317985000000 0.000000000000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 2 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.137271940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.137271940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.137271940000000 Atomic positions (fractional): 1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 1 10 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 1 11 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 1 12 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 1 13 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 1 14 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 1 15 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 1 16 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 1 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 1 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 1 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 1 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 1 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 1 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 1 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 1 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 1 25 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 1 26 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 1 27 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 1 28 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 1 29 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 1 30 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 1 31 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 1 32 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 1 33 Br 0.12500000000000 0.37500000000000 0.37500000000000 79.904 > 33 34 Br 0.62500000000000 0.37500000000000 0.37500000000000 79.904 > 33 35 Br 0.12500000000000 0.87500000000000 0.37500000000000 79.904 > 33 36 Br 0.62500000000000 0.87500000000000 0.37500000000000 79.904 > 33 37 Br 0.12500000000000 0.37500000000000 0.87500000000000 79.904 > 33 38 Br 0.62500000000000 0.37500000000000 0.87500000000000 79.904 > 33 39 Br 0.12500000000000 0.87500000000000 0.87500000000000 79.904 > 33 40 Br 0.62500000000000 0.87500000000000 0.87500000000000 79.904 > 33 41 Br 0.12500000000000 0.12500000000000 0.12500000000000 79.904 > 33 42 Br 0.62500000000000 0.12500000000000 0.12500000000000 79.904 > 33 43 Br 0.12500000000000 0.62500000000000 0.12500000000000 79.904 > 33 44 Br 0.62500000000000 0.62500000000000 0.12500000000000 79.904 > 33 45 Br 0.12500000000000 0.12500000000000 0.62500000000000 79.904 > 33 46 Br 0.62500000000000 0.12500000000000 0.62500000000000 79.904 > 33 47 Br 0.12500000000000 0.62500000000000 0.62500000000000 79.904 > 33 48 Br 0.62500000000000 0.62500000000000 0.62500000000000 79.904 > 33 49 Br 0.37500000000000 0.37500000000000 0.12500000000000 79.904 > 33 50 Br 0.87500000000000 0.37500000000000 0.12500000000000 79.904 > 33 51 Br 0.37500000000000 0.87500000000000 0.12500000000000 79.904 > 33 52 Br 0.87500000000000 0.87500000000000 0.12500000000000 79.904 > 33 53 Br 0.37500000000000 0.37500000000000 0.62500000000000 79.904 > 33 54 Br 0.87500000000000 0.37500000000000 0.62500000000000 79.904 > 33 55 Br 0.37500000000000 0.87500000000000 0.62500000000000 79.904 > 33 56 Br 0.87500000000000 0.87500000000000 0.62500000000000 79.904 > 33 57 Br 0.37500000000000 0.12500000000000 0.37500000000000 79.904 > 33 58 Br 0.87500000000000 0.12500000000000 0.37500000000000 79.904 > 33 59 Br 0.37500000000000 0.62500000000000 0.37500000000000 79.904 > 33 60 Br 0.87500000000000 0.62500000000000 0.37500000000000 79.904 > 33 61 Br 0.37500000000000 0.12500000000000 0.87500000000000 79.904 > 33 62 Br 0.87500000000000 0.12500000000000 0.87500000000000 79.904 > 33 63 Br 0.37500000000000 0.62500000000000 0.87500000000000 79.904 > 33 64 Br 0.87500000000000 0.62500000000000 0.87500000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2995811 0.0000000 0.0000000 0.0000000 8.2995811 0.0000000 0.0000000 0.0000000 8.2995811 -------------------------- Born effective charges -------------------------- 1 Cu 1.2147894 0.0000000 0.0000000 0.0000000 1.2147894 0.0000000 0.0000000 0.0000000 1.2147894 2 Br -1.2147894 0.0000000 0.0000000 0.0000000 -1.2147894 0.0000000 0.0000000 0.0000000 -1.2147894 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000013 (yxz) 0.00000013 (yxz) 0.00000013 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:22]------------------------- 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 2.784317985000000 2.784317985000000 b 2.784317985000000 0.000000000000000 2.784317985000000 c 2.784317985000000 2.784317985000000 0.000000000000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 2 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.137271940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.137271940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.137271940000000 Atomic positions (fractional): 1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 1 10 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 1 11 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 1 12 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 1 13 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 1 14 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 1 15 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 1 16 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 1 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 1 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 1 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 1 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 1 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 1 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 1 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 1 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 1 25 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 1 26 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 1 27 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 1 28 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 1 29 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 1 30 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 1 31 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 1 32 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 1 33 Br 0.12500000000000 0.37500000000000 0.37500000000000 79.904 > 33 34 Br 0.62500000000000 0.37500000000000 0.37500000000000 79.904 > 33 35 Br 0.12500000000000 0.87500000000000 0.37500000000000 79.904 > 33 36 Br 0.62500000000000 0.87500000000000 0.37500000000000 79.904 > 33 37 Br 0.12500000000000 0.37500000000000 0.87500000000000 79.904 > 33 38 Br 0.62500000000000 0.37500000000000 0.87500000000000 79.904 > 33 39 Br 0.12500000000000 0.87500000000000 0.87500000000000 79.904 > 33 40 Br 0.62500000000000 0.87500000000000 0.87500000000000 79.904 > 33 41 Br 0.12500000000000 0.12500000000000 0.12500000000000 79.904 > 33 42 Br 0.62500000000000 0.12500000000000 0.12500000000000 79.904 > 33 43 Br 0.12500000000000 0.62500000000000 0.12500000000000 79.904 > 33 44 Br 0.62500000000000 0.62500000000000 0.12500000000000 79.904 > 33 45 Br 0.12500000000000 0.12500000000000 0.62500000000000 79.904 > 33 46 Br 0.62500000000000 0.12500000000000 0.62500000000000 79.904 > 33 47 Br 0.12500000000000 0.62500000000000 0.62500000000000 79.904 > 33 48 Br 0.62500000000000 0.62500000000000 0.62500000000000 79.904 > 33 49 Br 0.37500000000000 0.37500000000000 0.12500000000000 79.904 > 33 50 Br 0.87500000000000 0.37500000000000 0.12500000000000 79.904 > 33 51 Br 0.37500000000000 0.87500000000000 0.12500000000000 79.904 > 33 52 Br 0.87500000000000 0.87500000000000 0.12500000000000 79.904 > 33 53 Br 0.37500000000000 0.37500000000000 0.62500000000000 79.904 > 33 54 Br 0.87500000000000 0.37500000000000 0.62500000000000 79.904 > 33 55 Br 0.37500000000000 0.87500000000000 0.62500000000000 79.904 > 33 56 Br 0.87500000000000 0.87500000000000 0.62500000000000 79.904 > 33 57 Br 0.37500000000000 0.12500000000000 0.37500000000000 79.904 > 33 58 Br 0.87500000000000 0.12500000000000 0.37500000000000 79.904 > 33 59 Br 0.37500000000000 0.62500000000000 0.37500000000000 79.904 > 33 60 Br 0.87500000000000 0.62500000000000 0.37500000000000 79.904 > 33 61 Br 0.37500000000000 0.12500000000000 0.87500000000000 79.904 > 33 62 Br 0.87500000000000 0.12500000000000 0.87500000000000 79.904 > 33 63 Br 0.37500000000000 0.62500000000000 0.87500000000000 79.904 > 33 64 Br 0.87500000000000 0.62500000000000 0.87500000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2995811 0.0000000 0.0000000 0.0000000 8.2995811 0.0000000 0.0000000 0.0000000 8.2995811 -------------------------- Born effective charges -------------------------- 1 Cu 1.2147894 0.0000000 0.0000000 0.0000000 1.2147894 0.0000000 0.0000000 0.0000000 1.2147894 2 Br -1.2147894 0.0000000 0.0000000 0.0000000 -1.2147894 0.0000000 0.0000000 0.0000000 -1.2147894 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (yxz) 0.00000013 (yxz) 0.00000013 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 16 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.18, Number of G-points: 307, Lambda: 0.36 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 -0.000) 0.000 4.441 ( -0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -8.594 8.594 8.594) 14.886 0.302 ( -8.594 8.594 8.594) 14.886 0.745 ( -21.664 21.664 21.664) 37.523 4.466 ( -1.448 1.448 1.448) 2.508 4.466 ( -1.448 1.448 1.448) 2.508 5.006 ( -1.152 1.152 1.152) 1.996 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -7.068 7.068 7.068) 12.242 0.568 ( -7.068 7.068 7.068) 12.242 1.444 ( -19.661 19.661 19.661) 34.055 4.533 ( -2.490 2.490 2.490) 4.313 4.533 ( -2.490 2.490 2.490) 4.313 5.062 ( -2.164 2.164 2.164) 3.749 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -4.994 4.994 4.994) 8.650 0.772 ( -4.994 4.994 4.994) 8.650 2.059 ( -16.711 16.711 16.711) 28.945 4.626 ( -2.892 2.892 2.892) 5.008 4.626 ( -2.892 2.892 2.892) 5.008 5.148 ( -2.881 2.881 2.881) 4.991 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -2.876 2.876 2.876) 4.981 0.904 ( -2.876 2.876 2.876) 4.981 2.564 ( -13.289 13.289 13.289) 23.017 4.721 ( -2.670 2.670 2.670) 4.625 4.721 ( -2.670 2.670 2.670) 4.625 5.251 ( -3.146 3.146 3.146) 5.448 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -1.154 1.154 1.154) 1.999 0.970 ( -1.154 1.154 1.154) 1.999 2.953 ( -9.813 9.813 9.813) 16.996 4.801 ( -2.048 2.048 2.048) 3.547 4.801 ( -2.048 2.048 2.048) 3.547 5.354 ( -2.869 2.869 2.869) 4.969 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.114 0.114 0.114) 0.197 0.989 ( -0.114 0.114 0.114) 0.197 3.227 ( -6.469 6.469 6.469) 11.205 4.858 ( -1.299 1.299 1.299) 2.251 4.858 ( -1.299 1.299 1.299) 2.251 5.439 ( -2.124 2.124 2.124) 3.678 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.190 -0.190 -0.190) 0.329 0.986 ( 0.190 -0.190 -0.190) 0.329 3.390 ( -3.225 3.225 3.225) 5.586 4.889 ( -0.607 0.607 0.607) 1.052 4.889 ( -0.607 0.607 0.607) 1.052 5.494 ( -1.107 1.107 1.107) 1.918 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -0.000 0.000 0.000) 0.000 0.982 ( -0.000 0.000 0.000) 0.000 3.444 ( -0.000 0.000 0.000) 0.000 4.899 ( -0.000 0.000 0.000) 0.000 4.899 ( -0.000 0.000 0.000) 0.000 5.513 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -0.000 0.000 16.250) 16.250 0.383 ( -0.000 0.000 16.250) 16.250 0.787 ( -0.000 0.000 34.460) 34.460 4.481 ( -0.000 0.000 3.537) 3.537 4.481 ( -0.000 0.000 3.537) 3.537 5.007 ( -0.000 0.000 1.767) 1.767 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -2.973 2.973 13.333) 13.980 0.614 ( -2.739 2.739 14.434) 14.945 1.313 ( -12.640 12.640 27.922) 33.154 4.536 ( -0.696 0.696 4.939) 5.036 4.542 ( -1.086 1.086 4.934) 5.168 5.046 ( -1.345 1.345 2.332) 3.009 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -2.799 2.799 9.939) 10.698 0.808 ( -0.982 0.982 12.574) 12.650 1.904 ( -14.615 14.615 21.242) 29.638 4.618 ( -1.240 1.240 5.465) 5.740 4.634 ( -1.621 1.621 5.651) 6.098 5.117 ( -2.470 2.470 2.638) 4.377 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.474 1.474 7.053) 7.355 0.940 ( 0.482 -0.482 9.905) 9.928 2.427 ( -13.021 13.021 16.182) 24.514 4.707 ( -1.301 1.301 4.971) 5.300 4.734 ( -1.506 1.506 5.599) 5.990 5.213 ( -3.192 3.192 2.817) 5.321 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 1.737 -1.737 7.573) 7.962 1.017 ( 0.104 -0.104 4.862) 4.864 2.847 ( -10.254 10.254 12.057) 18.859 4.784 ( -1.135 1.135 3.762) 4.090 4.821 ( -0.908 0.908 4.912) 5.077 5.318 ( -3.207 3.207 2.813) 5.337 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 2.524 -2.524 6.197) 7.152 1.045 ( 1.387 -1.387 3.379) 3.908 3.157 ( -7.098 7.098 8.572) 13.201 4.842 ( -0.908 0.908 2.491) 2.803 4.882 ( -0.137 0.137 3.839) 3.844 5.413 ( -2.529 2.529 2.439) 4.329 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 2.028 -2.028 2.456) 3.776 1.046 ( 2.754 -2.754 5.985) 7.141 3.358 ( -3.827 3.827 5.393) 7.640 4.882 ( -0.595 0.595 1.658) 1.860 4.913 ( 0.530 -0.530 2.614) 2.720 5.482 ( -1.446 1.446 1.688) 2.652 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.925 -1.925 1.817) 3.273 1.056 ( 2.652 -2.652 6.710) 7.687 3.450 ( -0.528 0.528 2.211) 2.334 4.906 ( -0.101 0.101 1.380) 1.387 4.919 ( 0.978 -0.978 1.383) 1.956 5.514 ( -0.247 0.247 0.689) 0.773 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 1.333 -1.333 1.151) 2.208 1.078 ( 2.683 -2.683 7.778) 8.654 3.431 ( 2.729 -2.729 -1.103) 4.014 4.902 ( 1.272 -1.272 0.212) 1.812 4.916 ( 0.664 -0.664 1.481) 1.754 5.508 ( 0.919 -0.919 -0.462) 1.379 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.821 -0.821 0.228) 1.184 1.105 ( 3.289 -3.289 8.579) 9.760 3.303 ( 5.915 -5.915 -4.517) 9.507 4.866 ( 1.573 -1.573 -0.850) 2.381 4.908 ( 1.736 -1.736 1.703) 2.989 5.463 ( 1.964 -1.964 -1.695) 3.254 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 0.982 -0.982 -0.996) 1.709 1.115 ( 4.671 -4.671 8.831) 11.029 3.064 ( 9.114 -9.114 -7.930) 15.133 4.812 ( 1.998 -1.998 -1.705) 3.300 4.875 ( 3.042 -3.042 1.850) 4.683 5.384 ( 2.728 -2.728 -2.823) 4.780 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 2.101 -2.101 -2.353) 3.790 1.086 ( 6.771 -6.771 8.624) 12.887 2.715 ( 12.483 -12.483 -11.094) 20.850 4.739 ( 2.513 -2.513 -2.188) 4.174 4.812 ( 4.334 -4.334 1.758) 6.376 5.283 ( 3.016 -3.016 -3.445) 5.483 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 4.089 -4.089 -3.418) 6.717 1.000 ( 9.315 -9.315 8.233) 15.534 2.256 ( 16.098 -16.098 -13.311) 26.372 4.653 ( 2.914 -2.914 -2.115) 4.632 4.722 ( 5.128 -5.128 1.269) 7.363 5.179 ( 2.837 -2.837 -3.105) 5.073 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 6.571 -6.571 -3.319) 9.868 0.852 ( 11.710 -11.710 7.304) 18.099 1.703 ( 19.922 -19.922 -12.513) 30.827 4.566 ( 2.925 -2.925 -1.369) 4.357 4.617 ( 4.905 -4.905 0.521) 6.957 5.091 ( 2.425 -2.425 -1.770) 3.859 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 8.835 -8.835 -0.000) 12.494 0.626 ( 13.071 -13.071 -0.000) 18.485 1.123 ( 23.498 -23.498 -0.000) 33.232 4.498 ( 2.367 -2.367 -0.000) 3.348 4.522 ( 3.605 -3.605 -0.000) 5.099 5.033 ( 1.885 -1.885 -0.000) 2.666 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.000 0.000 12.999) 12.999 0.714 ( -0.000 0.000 12.999) 12.999 1.535 ( -0.000 0.000 31.907) 31.907 4.594 ( -0.000 0.000 6.373) 6.373 4.594 ( -0.000 0.000 6.373) 6.373 5.060 ( -0.000 0.000 2.774) 2.774 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -1.218 1.218 10.369) 10.511 0.896 ( -3.096 3.096 10.521) 11.396 1.947 ( -5.874 5.874 27.788) 29.004 4.675 ( -0.341 0.341 7.201) 7.217 4.680 ( -0.720 0.720 7.117) 7.189 5.105 ( -1.227 1.227 2.779) 3.276 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -1.045 1.045 7.512) 7.656 1.056 ( -1.160 1.160 9.050) 9.197 2.390 ( -8.306 8.306 21.725) 24.697 4.762 ( -0.096 0.096 6.970) 6.971 4.779 ( -0.854 0.854 7.053) 7.156 5.178 ( -2.515 2.515 2.691) 4.460 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.123 0.123 5.246) 5.249 1.150 ( 1.230 -1.230 8.134) 8.318 2.791 ( -8.171 8.171 16.299) 19.979 4.830 ( 0.361 -0.361 5.541) 5.564 4.869 ( -0.427 0.427 6.309) 6.338 5.275 ( -3.289 3.289 2.809) 5.434 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 1.037 -1.037 3.777) 4.052 1.191 ( 2.828 -2.828 7.581) 8.571 3.115 ( -6.471 6.471 12.005) 15.096 4.872 ( 0.413 -0.413 3.772) 3.817 4.935 ( 0.333 -0.333 5.150) 5.171 5.380 ( -3.022 3.022 2.741) 5.078 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 2.038 -2.038 2.987) 4.151 1.203 ( 3.434 -3.434 7.571) 8.995 3.347 ( -3.857 3.857 8.467) 10.072 4.900 ( 0.152 -0.152 2.494) 2.503 4.969 ( 1.132 -1.132 3.836) 4.157 5.465 ( -1.996 1.996 2.217) 3.589 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 2.604 -2.604 2.579) 4.496 1.215 ( 3.249 -3.249 8.091) 9.305 3.475 ( -0.727 0.727 5.140) 5.242 4.924 ( -0.053 0.053 1.977) 1.978 4.972 ( 1.754 -1.754 2.538) 3.550 5.516 ( -0.676 0.676 1.340) 1.646 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 2.638 -2.638 2.195) 4.329 1.242 ( 2.815 -2.815 8.856) 9.709 3.493 ( 2.588 -2.588 1.718) 4.044 4.947 ( 0.119 -0.119 2.093) 2.100 4.950 ( 2.136 -2.136 1.342) 3.306 5.525 ( 0.667 -0.667 0.240) 0.973 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 2.324 -2.324 1.560) 3.638 1.283 ( 2.781 -2.781 9.477) 10.261 3.398 ( 5.846 -5.846 -1.732) 8.447 4.908 ( 2.361 -2.361 0.302) 3.353 4.963 ( 0.823 -0.823 2.521) 2.777 5.491 ( 1.915 -1.915 -1.018) 2.893 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 2.104 -2.104 0.623) 3.040 1.322 ( 3.551 -3.551 9.613) 10.846 3.194 ( 9.006 -9.006 -4.872) 13.637 4.851 ( 2.570 -2.570 -0.493) 3.667 4.962 ( 2.027 -2.027 2.953) 4.115 5.418 ( 2.911 -2.911 -2.277) 4.704 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 2.449 -2.449 -0.373) 3.483 1.331 ( 5.115 -5.115 8.878) 11.452 2.888 ( 12.193 -12.193 -7.010) 18.614 4.783 ( 2.843 -2.843 -0.903) 4.120 4.934 ( 3.623 -3.623 3.002) 5.939 5.316 ( 3.331 -3.331 -3.024) 5.598 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 3.563 -3.563 -0.870) 5.113 1.281 ( 7.148 -7.148 6.371) 11.948 2.498 ( 15.500 -15.500 -6.517) 22.868 4.706 ( 3.119 -3.119 -0.770) 4.478 4.862 ( 5.253 -5.253 1.917) 7.672 5.212 ( 3.014 -3.014 -2.243) 4.816 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 5.209 -5.209 -0.000) 7.367 1.137 ( 9.352 -9.352 -0.000) 13.226 2.070 ( 18.562 -18.562 -0.000) 26.251 4.629 ( 3.215 -3.215 -0.000) 4.547 4.745 ( 5.847 -5.847 -0.000) 8.269 5.136 ( 2.602 -2.602 -0.000) 3.680 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.000 0.000 8.790) 8.790 0.959 ( -0.000 0.000 8.790) 8.790 2.210 ( -0.000 0.000 28.123) 28.123 4.757 ( -0.000 0.000 7.904) 7.904 4.757 ( -0.000 0.000 7.904) 7.904 5.123 ( -0.000 0.000 2.618) 2.618 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.522 0.522 6.497) 6.538 1.086 ( -2.955 2.955 6.436) 7.673 2.540 ( -2.462 2.462 24.776) 25.019 4.847 ( 0.109 -0.109 7.749) 7.750 4.851 ( -0.290 0.290 7.872) 7.882 5.163 ( -1.276 1.276 2.272) 2.902 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -0.384 0.384 4.467) 4.500 1.212 ( -2.263 2.263 4.944) 5.890 2.864 ( -3.721 3.721 20.229) 20.902 4.913 ( 1.048 -1.048 6.084) 6.262 4.940 ( -0.065 0.065 7.132) 7.133 5.236 ( -2.834 2.834 2.548) 4.750 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.234 -0.234 3.130) 3.148 1.293 ( -0.263 0.263 4.604) 4.619 3.153 ( -3.882 3.882 15.782) 16.710 4.938 ( 1.486 -1.486 3.798) 4.341 5.009 ( 0.572 -0.572 5.949) 6.004 5.340 ( -3.348 3.348 2.935) 5.571 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 1.107 -1.107 2.480) 2.933 1.333 ( 1.312 -1.312 4.935) 5.272 3.385 ( -2.774 2.774 11.881) 12.512 4.941 ( 1.053 -1.053 2.205) 2.661 5.046 ( 1.395 -1.395 4.594) 5.000 5.441 ( -2.641 2.641 2.641) 4.574 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 1.981 -1.981 2.253) 3.595 1.354 ( 1.884 -1.884 5.564) 6.170 3.537 ( -0.492 0.492 8.288) 8.317 4.946 ( 0.264 -0.264 1.539) 1.584 5.050 ( 2.163 -2.163 3.255) 4.467 5.512 ( -1.345 1.345 1.866) 2.664 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 2.622 -2.622 2.097) 4.260 1.379 ( 1.633 -1.633 6.196) 6.613 3.587 ( 2.545 -2.545 4.703) 5.922 4.965 ( -0.337 0.337 1.633) 1.701 5.024 ( 2.711 -2.711 2.032) 4.339 5.541 ( 0.135 -0.135 0.874) 0.894 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 2.896 -2.896 1.728) 4.445 1.420 ( 1.192 -1.192 6.515) 6.729 3.527 ( 5.777 -5.777 1.275) 8.269 4.976 ( 2.998 -2.998 0.989) 4.353 4.995 ( -0.326 0.326 2.043) 2.095 5.525 ( 1.616 -1.616 -0.197) 2.293 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 2.870 -2.870 1.060) 4.195 1.465 ( 1.259 -1.259 6.101) 6.355 3.361 ( 8.865 -8.865 -1.406) 12.615 4.914 ( 3.098 -3.098 0.216) 4.386 5.020 ( 0.361 -0.361 2.270) 2.327 5.465 ( 2.972 -2.972 -1.149) 4.357 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 2.813 -2.813 0.306) 3.990 1.488 ( 2.246 -2.246 4.270) 5.322 3.106 ( 11.699 -11.699 -2.360) 16.713 4.844 ( 3.126 -3.126 -0.159) 4.423 5.023 ( 1.639 -1.639 1.827) 2.952 5.371 ( 3.882 -3.882 -1.431) 5.673 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 3.022 -3.022 -0.000) 4.273 1.444 ( 4.253 -4.253 -0.000) 6.014 2.798 ( 14.075 -14.075 -0.000) 19.905 4.772 ( 3.147 -3.147 -0.000) 4.451 4.977 ( 3.603 -3.603 -0.000) 5.095 5.274 ( 3.723 -3.723 -0.000) 5.265 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.000 0.000 4.751) 4.751 1.110 ( -0.000 0.000 4.751) 4.751 2.792 ( -0.000 0.000 23.631) 23.631 4.937 ( -0.000 0.000 7.898) 7.898 4.937 ( -0.000 0.000 7.898) 7.898 5.169 ( -0.000 0.000 1.391) 1.391 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.364 0.364 3.068) 3.111 1.189 ( -2.821 2.821 2.956) 4.965 3.052 ( -0.767 0.767 20.712) 20.740 5.008 ( 1.215 -1.215 6.266) 6.497 5.022 ( 0.098 -0.098 7.218) 7.219 5.205 ( -2.063 2.063 1.520) 3.290 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -0.406 0.406 1.937) 2.020 1.286 ( -3.093 3.093 1.926) 4.779 3.287 ( -1.167 1.167 17.256) 17.335 5.019 ( 2.201 -2.201 3.031) 4.344 5.090 ( 0.577 -0.577 6.077) 6.132 5.296 ( -3.461 3.461 2.833) 5.655 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.035 0.035 1.447) 1.448 1.364 ( -1.848 1.848 1.908) 3.235 3.488 ( -1.096 1.096 13.723) 13.811 4.993 ( 1.860 -1.860 1.135) 2.865 5.130 ( 1.320 -1.320 4.742) 5.096 5.406 ( -3.206 3.206 2.844) 5.353 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.703 -0.703 1.373) 1.695 1.414 ( -0.556 0.556 2.441) 2.564 3.636 ( -0.003 0.003 10.146) 10.146 4.970 ( 0.854 -0.854 0.432) 1.282 5.137 ( 2.143 -2.143 3.406) 4.560 5.495 ( -2.152 2.152 2.134) 3.717 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 1.615 -1.615 1.371) 2.664 1.449 ( 0.009 -0.009 2.987) 2.987 3.706 ( 2.246 -2.246 6.442) 7.183 4.969 ( -0.333 0.333 0.554) 0.728 5.112 ( 2.853 -2.853 2.179) 4.585 5.547 ( -0.726 0.726 1.231) 1.603 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 2.435 -2.435 1.161) 3.634 1.484 ( -0.108 0.108 3.103) 3.106 3.676 ( 5.106 -5.106 2.951) 7.801 4.995 ( -1.060 1.060 0.945) 1.772 5.060 ( 3.306 -3.306 1.134) 4.811 5.555 ( 0.829 -0.829 0.371) 1.230 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 2.937 -2.937 0.647) 4.204 1.521 ( -0.267 0.267 2.317) 2.348 3.548 ( 7.901 -7.901 0.487) 11.184 4.992 ( 3.456 -3.456 0.366) 4.901 5.030 ( -0.947 0.947 0.909) 1.619 5.519 ( 2.345 -2.345 -0.197) 3.323 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 3.036 -3.036 -0.000) 4.294 1.537 ( 0.339 -0.339 -0.000) 0.479 3.343 ( 10.221 -10.221 -0.000) 14.454 4.917 ( 3.359 -3.359 -0.000) 4.750 5.049 ( -0.053 0.053 0.000) 0.074 5.450 ( 3.552 -3.552 -0.000) 5.024 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 0.000 1.668) 1.668 1.180 ( -0.000 0.000 1.668) 1.668 3.269 ( -0.000 0.000 18.831) 18.831 5.102 ( -0.000 0.000 6.626) 6.626 5.102 ( -0.000 0.000 6.626) 6.626 5.181 ( 0.000 -0.000 -0.373) 0.373 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -0.497 0.497 0.729) 1.012 1.227 ( -2.826 2.826 0.627) 4.045 3.466 ( -0.011 0.011 16.121) 16.121 5.103 ( 2.888 -2.888 1.669) 4.412 5.167 ( 0.375 -0.375 5.571) 5.597 5.248 ( -3.536 3.536 2.741) 5.702 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.766 0.766 0.392) 1.152 1.308 ( -3.691 3.691 0.248) 5.226 3.630 ( 0.029 -0.029 13.108) 13.108 5.048 ( 2.496 -2.496 -0.158) 3.533 5.208 ( 0.996 -0.996 4.303) 4.528 5.361 ( -3.528 3.528 2.816) 5.730 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.526 0.526 0.460) 0.874 1.388 ( -2.956 2.956 0.496) 4.210 3.755 ( 0.406 -0.406 9.771) 9.788 4.996 ( 1.600 -1.600 -0.669) 2.359 5.218 ( 1.773 -1.773 3.009) 3.917 5.462 ( -2.887 2.887 2.056) 4.571 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.248 -0.248 0.578) 0.676 1.450 ( -1.812 1.812 0.893) 2.714 3.823 ( 1.682 -1.682 6.064) 6.514 4.968 ( 0.257 -0.257 -0.401) 0.541 5.196 ( 2.562 -2.562 1.803) 4.047 5.533 ( -1.751 1.751 1.179) 2.743 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 1.322 -1.322 0.457) 1.925 1.492 ( -1.091 1.091 0.900) 1.786 3.810 ( 3.802 -3.802 2.473) 5.919 4.975 ( -0.990 0.990 0.078) 1.403 5.145 ( 3.189 -3.189 0.766) 4.574 5.566 ( -0.338 0.338 0.422) 0.638 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 2.337 -2.337 -0.000) 3.305 1.519 ( -0.803 0.803 0.000) 1.135 3.711 ( 6.081 -6.081 -0.000) 8.599 5.006 ( -1.452 1.452 0.000) 2.054 5.073 ( 3.506 -3.506 -0.000) 4.959 5.559 ( 1.121 -1.121 -0.000) 1.585 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 -0.000 -0.076) 0.076 1.195 ( 0.000 -0.000 -0.076) 0.076 3.635 ( -0.000 0.000 13.701) 13.701 5.155 ( 0.000 -0.000 -1.814) 1.814 5.229 ( -0.000 0.000 4.617) 4.617 5.229 ( -0.000 0.000 4.617) 4.617 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -0.735 0.735 -0.307) 1.084 1.227 ( -2.933 2.933 -0.373) 4.165 3.770 ( 0.256 -0.256 10.778) 10.784 5.098 ( 2.463 -2.463 -1.403) 3.756 5.269 ( 0.535 -0.535 3.435) 3.518 5.316 ( -3.025 3.025 2.792) 5.108 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -1.154 1.154 -0.133) 1.637 1.306 ( -4.098 4.098 -0.236) 5.800 3.864 ( 0.506 -0.506 7.439) 7.473 5.028 ( 2.234 -2.234 -1.199) 3.379 5.281 ( 1.212 -1.212 2.201) 2.790 5.413 ( -3.243 3.243 1.664) 4.879 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -0.881 0.881 0.074) 1.249 1.393 ( -3.517 3.517 0.049) 4.974 3.910 ( 1.085 -1.085 3.664) 3.972 4.978 ( 1.235 -1.235 -0.608) 1.849 5.263 ( 1.974 -1.974 1.026) 2.975 5.494 ( -2.661 2.661 0.737) 3.834 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.057 -0.057 -0.000) 0.081 1.459 ( -2.238 2.238 0.000) 3.165 3.893 ( 2.278 -2.278 -0.000) 3.221 4.962 ( -0.074 0.074 0.000) 0.105 5.216 ( 2.693 -2.693 -0.000) 3.808 5.546 ( -1.600 1.600 0.000) 2.262 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 -0.000 -0.477) 0.477 1.187 ( 0.000 -0.000 -0.477) 0.477 3.877 ( -0.000 0.000 7.601) 7.601 5.110 ( 0.000 -0.000 -1.849) 1.849 5.307 ( -0.000 0.000 2.333) 2.333 5.307 ( -0.000 0.000 2.333) 2.333 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.911 0.911 -0.248) 1.312 1.219 ( -3.036 3.036 -0.270) 4.301 3.938 ( 0.316 -0.316 3.948) 3.973 5.066 ( 2.057 -2.057 -0.962) 3.064 5.320 ( 0.602 -0.602 1.151) 1.432 5.360 ( -2.594 2.594 1.018) 3.808 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -1.317 1.317 0.000) 1.863 1.303 ( -4.249 4.249 0.000) 6.009 3.950 ( 0.633 -0.633 -0.000) 0.895 5.012 ( 2.084 -2.084 -0.000) 2.948 5.306 ( 1.276 -1.276 -0.000) 1.804 5.432 ( -3.117 3.117 0.000) 4.408 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -0.000 0.000 0.000) 0.000 1.181 ( -0.000 0.000 0.000) 0.000 3.964 ( -0.000 0.000 0.000) 0.000 5.087 ( -0.000 0.000 0.000) 0.000 5.334 ( -0.000 0.000 0.000) 0.000 5.334 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.000 0.253 11.912) 11.914 0.888 ( -0.000 11.925 10.262) 15.733 1.700 ( -0.000 13.343 26.671) 29.823 4.591 ( -0.000 0.309 5.692) 5.701 4.636 ( -0.000 3.603 6.311) 7.267 5.084 ( -0.000 1.920 2.640) 3.264 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -2.447 -0.665 9.237) 9.579 1.083 ( 5.536 9.961 8.483) 14.206 2.172 ( -7.729 13.052 21.456) 26.277 4.667 ( -1.137 0.337 5.804) 5.923 4.750 ( 1.227 4.426 6.642) 8.075 5.150 ( -1.902 2.498 2.737) 4.165 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -2.321 -2.098 7.107) 7.765 1.187 ( 8.114 7.230 6.917) 12.882 2.620 ( -9.085 11.494 16.297) 21.915 4.748 ( -1.437 0.186 5.251) 5.448 4.847 ( 2.332 3.842 5.780) 7.322 5.243 ( -3.201 3.123 2.918) 5.340 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -1.196 -3.014 5.774) 6.622 1.225 ( 9.111 4.774 5.415) 11.624 2.989 ( -7.477 9.150 12.095) 16.909 4.818 ( -1.046 0.287 4.175) 4.314 4.912 ( 2.521 2.392 4.400) 5.607 5.349 ( -3.112 3.191 2.922) 5.330 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.168 -2.973 5.103) 5.908 1.219 ( 9.181 2.817 4.565) 10.633 3.261 ( -4.660 6.360 8.586) 11.657 4.871 ( -0.359 0.720 2.959) 3.066 4.945 ( 2.251 0.786 3.198) 3.989 5.442 ( -2.102 2.485 2.432) 4.063 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 1.517 -1.917 4.513) 5.133 1.194 ( 8.388 1.358 4.862) 9.790 3.428 ( -1.373 3.269 5.334) 6.405 4.909 ( 0.302 1.074 1.965) 2.260 4.953 ( 2.079 -0.419 2.341) 3.159 5.502 ( -0.814 1.319 1.547) 2.190 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 3.146 0.000 3.146) 4.449 1.180 ( 6.574 -0.000 6.574) 9.297 3.484 ( 2.025 0.000 2.025) 2.864 4.928 ( 0.931 -0.000 0.931) 1.317 4.948 ( 2.176 0.000 2.176) 3.077 5.523 ( 0.438 0.000 0.438) 0.619 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.000 -1.342 9.097) 9.195 1.081 ( -0.000 9.252 6.866) 11.521 2.288 ( -0.000 6.787 25.280) 26.176 4.741 ( -0.000 -1.044 7.404) 7.477 4.794 ( -0.000 3.117 7.499) 8.121 5.145 ( -0.000 1.856 2.658) 3.242 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -1.571 -1.949 7.375) 7.788 1.229 ( 2.681 7.996 4.608) 9.610 2.650 ( -3.672 7.208 20.797) 22.314 4.813 ( -0.735 -1.462 6.845) 7.038 4.902 ( 1.630 3.068 6.615) 7.472 5.212 ( -1.910 2.827 2.765) 4.391 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -1.114 -2.540 6.071) 6.674 1.305 ( 4.880 5.153 3.702) 8.004 2.985 ( -4.641 6.894 16.113) 18.130 4.872 ( -0.340 -1.469 5.340) 5.548 4.971 ( 2.421 1.758 5.189) 5.990 5.310 ( -2.927 3.556 3.081) 5.541 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.231 -2.600 5.203) 5.821 1.326 ( 5.905 2.457 3.689) 7.383 3.261 ( -3.563 5.526 12.060) 13.736 4.908 ( 0.340 -0.711 3.358) 3.449 5.008 ( 2.281 0.158 4.271) 4.845 5.414 ( -2.470 3.149 2.838) 4.906 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 1.976 -1.938 4.361) 5.165 1.321 ( 5.638 0.423 4.564) 7.266 3.453 ( -1.166 3.183 8.497) 9.149 4.928 ( 0.392 0.106 1.862) 1.906 5.021 ( 2.486 -0.943 3.570) 4.451 5.493 ( -1.341 1.950 2.076) 3.148 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 3.825 -0.834 3.282) 5.109 1.321 ( 4.274 -0.813 6.051) 7.452 3.544 ( 1.972 0.173 5.028) 5.403 4.945 ( -0.032 0.048 1.145) 1.146 5.014 ( 3.179 -0.924 2.921) 4.415 5.532 ( -0.038 0.454 1.056) 1.150 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 5.121 0.170 2.296) 5.615 1.344 ( 2.789 -1.421 7.204) 7.855 3.524 ( 5.350 -3.052 1.558) 6.353 4.948 ( 0.521 -1.471 0.811) 1.759 5.003 ( 3.257 0.503 2.539) 4.160 5.527 ( 1.244 -1.083 -0.098) 1.652 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 5.683 0.928 1.359) 5.916 1.382 ( 1.989 -2.198 7.550) 8.111 3.393 ( 8.710 -6.067 -1.568) 10.730 4.917 ( 2.650 -1.625 0.359) 3.129 5.007 ( 2.379 0.301 2.571) 3.515 5.478 ( 2.419 -2.510 -1.281) 3.714 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 5.968 1.299 0.360) 6.119 1.410 ( 2.069 -3.745 6.891) 8.111 3.162 ( 12.157 -8.606 -3.707) 15.349 4.865 ( 4.098 -0.988 -0.186) 4.219 5.005 ( 2.820 -1.114 2.702) 4.061 5.391 ( 3.310 -3.542 -2.198) 5.322 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 6.491 1.120 -0.344) 6.595 1.394 ( 3.001 -6.089 4.654) 8.231 2.853 ( 15.875 -10.534 -3.760) 19.420 4.801 ( 5.073 -0.619 -0.411) 5.127 4.972 ( 4.302 -2.873 2.049) 5.564 5.285 ( 3.493 -3.647 -2.018) 5.438 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 7.581 0.590 -0.000) 7.604 1.296 ( 4.916 -8.701 -0.000) 9.994 2.502 ( 19.482 -11.853 -0.000) 22.805 4.731 ( 5.639 -0.515 -0.000) 5.662 4.883 ( 6.097 -4.442 -0.000) 7.544 5.199 ( 2.990 -2.875 -0.000) 4.148 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.000 -0.496 5.534) 5.556 1.196 ( -0.000 6.784 3.432) 7.603 2.822 ( -0.000 2.865 22.129) 22.314 4.910 ( -0.000 -2.046 7.245) 7.529 4.960 ( -0.000 1.858 7.064) 7.304 5.200 ( -0.000 2.455 2.154) 3.266 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.343 -0.343 4.480) 4.506 1.297 ( 0.198 6.032 1.723) 6.276 3.093 ( -1.370 3.187 18.529) 18.851 4.955 ( 0.144 -2.590 5.198) 5.809 5.039 ( 1.467 1.028 5.694) 5.969 5.275 ( -1.969 3.786 2.901) 5.160 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.620 -0.122 3.545) 3.600 1.363 ( 1.024 3.539 1.696) 4.056 3.334 ( -1.639 3.152 14.749) 15.171 4.964 ( 0.809 -2.114 2.532) 3.396 5.085 ( 1.899 -0.162 5.021) 5.370 5.380 ( -2.528 3.791 3.037) 5.476 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 2.021 0.049 2.829) 3.477 1.397 ( 1.719 1.189 2.637) 3.365 3.524 ( -0.603 2.123 11.105) 11.322 4.956 ( 0.492 -1.224 0.927) 1.612 5.105 ( 2.611 -0.971 4.240) 5.074 5.474 ( -1.930 2.708 2.388) 4.094 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 3.487 0.091 2.307) 4.182 1.417 ( 1.727 -0.145 3.730) 4.113 3.636 ( 1.700 -0.052 7.488) 7.678 4.953 ( -0.571 -0.597 0.403) 0.920 5.100 ( 3.686 -1.106 3.298) 5.069 5.533 ( -0.809 1.159 1.460) 2.032 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 4.763 0.091 1.868) 5.117 1.442 ( 1.024 -0.613 4.365) 4.525 3.647 ( 4.786 -2.918 3.910) 6.834 4.963 ( -1.467 -0.892 0.517) 1.793 5.076 ( 4.655 -0.299 2.418) 5.254 5.549 ( 0.523 -0.525 0.483) 0.884 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 5.656 0.195 1.288) 5.804 1.477 ( 0.091 -0.967 4.231) 4.341 3.552 ( 8.038 -5.759 0.898) 9.928 4.963 ( 0.039 -2.191 0.512) 2.250 5.054 ( 3.753 1.199 1.834) 4.346 5.521 ( 1.908 -2.163 -0.373) 2.908 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 6.102 0.429 0.544) 6.141 1.505 ( -0.333 -1.944 2.965) 3.561 3.365 ( 11.176 -8.068 -0.728) 13.803 4.923 ( 3.123 -1.894 0.153) 3.656 5.055 ( 1.879 0.675 1.326) 2.397 5.452 ( 3.193 -3.541 -0.769) 4.829 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 6.268 0.723 0.000) 6.309 1.493 ( 0.449 -3.816 -0.000) 3.843 3.117 ( 13.999 -9.624 -0.000) 16.988 4.863 ( 4.512 -1.138 -0.000) 4.653 5.041 ( 2.336 -0.899 -0.000) 2.503 5.361 ( 3.913 -4.178 -0.000) 5.724 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -0.000 1.067 2.455) 2.677 1.242 ( -0.000 5.059 0.955) 5.149 3.275 ( -0.000 0.754 18.136) 18.151 5.043 ( -0.000 -3.463 3.979) 5.275 5.107 ( -0.000 0.326 6.044) 6.053 5.248 ( -0.000 4.182 2.369) 4.806 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 0.835 1.813 1.695) 2.619 1.318 ( -1.762 4.854 0.412) 5.180 3.473 ( -0.291 0.836 15.097) 15.123 5.026 ( 0.802 -3.375 1.146) 3.653 5.163 ( 1.275 -0.174 5.220) 5.377 5.341 ( -2.022 4.356 2.919) 5.620 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 1.539 1.967 1.216) 2.778 1.391 ( -1.381 3.397 0.919) 3.781 3.636 ( -0.053 0.648 11.804) 11.822 4.987 ( 0.586 -2.590 -0.254) 2.667 5.191 ( 2.436 -0.600 4.222) 4.911 5.442 ( -2.373 3.410 2.368) 4.782 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 2.419 1.567 1.108) 3.088 1.444 ( -0.394 1.905 1.591) 2.513 3.745 ( 1.208 -0.452 8.238) 8.338 4.957 ( -0.577 -1.644 -0.570) 1.833 5.189 ( 3.725 -0.797 3.086) 4.903 5.518 ( -1.745 1.993 1.523) 3.056 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 3.593 0.967 1.005) 3.854 1.481 ( -0.005 0.886 1.905) 2.100 3.775 ( 3.567 -2.533 4.559) 6.318 4.953 ( -2.051 -0.963 -0.200) 2.275 5.161 ( 4.942 -0.566 1.967) 5.349 5.557 ( -0.587 0.365 0.699) 0.983 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 4.828 0.446 0.631) 4.889 1.509 ( -0.418 0.236 1.504) 1.579 3.710 ( 6.400 -4.918 1.502) 8.210 4.970 ( -2.632 -1.278 0.145) 2.930 5.115 ( 5.587 0.377 0.952) 5.680 5.555 ( 0.809 -1.268 0.097) 1.507 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 5.745 0.204 -0.000) 5.749 1.525 ( -0.908 -0.550 -0.000) 1.061 3.562 ( 9.085 -6.875 -0.000) 11.393 4.969 ( -0.148 -2.412 -0.000) 2.416 5.077 ( 3.819 1.612 0.000) 4.146 5.515 ( 2.199 -2.681 -0.000) 3.468 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -0.000 2.261 0.258) 2.276 1.250 ( -0.000 4.467 -0.060) 4.468 3.631 ( -0.000 -0.208 13.454) 13.456 5.080 ( 0.000 -4.204 -0.282) 4.213 5.229 ( -0.000 -0.058 4.662) 4.662 5.308 ( -0.000 4.584 2.786) 5.364 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.991 2.934 0.066) 3.097 1.323 ( -2.429 5.104 0.052) 5.653 3.762 ( 0.157 -0.330 10.397) 10.403 5.021 ( 0.602 -3.694 -1.110) 3.903 5.264 ( 1.873 -0.075 3.594) 4.053 5.399 ( -2.264 3.857 2.038) 4.915 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 1.306 2.784 0.234) 3.084 1.405 ( -1.982 4.336 0.365) 4.781 3.849 ( 0.722 -0.737 6.891) 6.968 4.968 ( -0.130 -2.822 -1.095) 3.030 5.266 ( 3.333 -0.223 2.351) 4.085 5.483 ( -2.542 2.753 1.236) 3.946 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 2.182 2.106 0.297) 3.047 1.468 ( -0.966 2.877 0.491) 3.074 3.877 ( 2.143 -1.862 3.134) 4.229 4.942 ( -1.563 -1.752 -0.490) 2.398 5.238 ( 4.563 -0.358 1.124) 4.713 5.541 ( -1.792 1.423 0.506) 2.343 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 3.501 1.214 0.000) 3.705 1.502 ( -0.448 1.446 0.000) 1.514 3.828 ( 4.245 -3.480 -0.000) 5.489 4.950 ( -2.748 -1.022 -0.000) 2.932 5.183 ( 5.458 -0.248 -0.000) 5.464 5.565 ( -0.550 0.009 0.000) 0.550 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.000 2.640 -0.395) 2.669 1.245 ( -0.000 4.837 -0.262) 4.844 3.870 ( -0.000 -0.539 7.552) 7.571 5.055 ( 0.000 -3.887 -1.395) 4.130 5.310 ( -0.000 0.226 2.514) 2.524 5.360 ( -0.000 3.647 1.597) 3.981 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.671 3.276 -0.120) 3.346 1.322 ( -2.378 5.727 -0.057) 6.201 3.926 ( 0.332 -0.768 3.866) 3.955 4.995 ( 0.349 -3.731 -0.837) 3.840 5.319 ( 2.509 0.334 1.274) 2.834 5.430 ( -2.647 3.217 0.691) 4.223 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 1.113 3.010 0.000) 3.209 1.409 ( -2.054 4.806 0.000) 5.227 3.929 ( 0.990 -1.183 -0.000) 1.543 4.953 ( -0.482 -2.861 -0.000) 2.902 5.293 ( 3.740 0.034 -0.000) 3.741 5.497 ( -2.685 2.432 0.000) 3.623 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -0.000 2.738 0.000) 2.738 1.242 ( -0.000 5.071 0.000) 5.071 3.957 ( 0.000 -0.599 0.000) 0.599 5.036 ( 0.000 -3.737 0.000) 3.737 5.339 ( -0.000 0.449 0.000) 0.449 5.377 ( -0.000 3.177 0.000) 3.177 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.000 -1.692 6.862) 7.067 1.365 ( -0.000 7.285 1.426) 7.423 2.929 ( -0.000 6.730 18.326) 19.523 4.867 ( -0.000 -1.334 6.024) 6.170 5.007 ( -0.000 2.030 4.866) 5.272 5.271 ( -0.000 3.742 3.349) 5.021 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.138 -1.641 6.442) 6.649 1.427 ( 2.519 4.959 0.253) 5.568 3.200 ( -1.537 6.285 14.909) 16.252 4.913 ( 0.102 -0.878 4.229) 4.320 5.057 ( 1.568 0.445 3.695) 4.038 5.365 ( -1.475 4.098 3.487) 5.580 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 1.102 -1.383 5.948) 6.206 1.436 ( 3.964 2.699 0.592) 4.832 3.428 ( -0.948 5.062 11.359) 12.472 4.938 ( 0.376 -0.071 1.757) 1.798 5.076 ( 2.203 -0.661 3.950) 4.571 5.460 ( -1.425 3.215 2.701) 4.434 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 2.348 -0.817 5.065) 5.642 1.422 ( 4.252 1.108 1.878) 4.779 3.581 ( 1.244 2.860 7.876) 8.471 4.945 ( 0.072 0.308 -0.060) 0.322 5.085 ( 2.968 -0.807 4.261) 5.255 5.524 ( -0.625 1.713 1.596) 2.424 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.738 0.000 3.738) 5.287 1.414 ( 3.407 0.000 3.407) 4.819 3.635 ( 4.403 0.000 4.403) 6.227 4.946 ( -0.435 -0.000 -0.435) 0.615 5.088 ( 3.848 0.000 3.848) 5.441 5.546 ( 0.449 0.000 0.449) 0.635 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 0.087 4.539) 4.540 1.374 ( -0.000 5.901 -0.285) 5.908 3.315 ( -0.000 3.076 15.906) 16.201 4.974 ( -0.000 -2.456 2.854) 3.765 5.112 ( -0.000 0.038 4.871) 4.871 5.346 ( -0.000 4.440 3.238) 5.495 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.873 0.410 3.997) 4.111 1.424 ( 0.648 4.165 -0.092) 4.216 3.513 ( -0.284 2.864 12.748) 13.069 4.965 ( 0.241 -1.870 0.402) 1.927 5.155 ( 1.440 -0.585 4.921) 5.160 5.435 ( -1.167 3.845 2.602) 4.787 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 2.087 0.686 3.080) 3.783 1.454 ( 1.394 2.145 1.278) 2.860 3.663 ( 0.766 1.827 9.347) 9.554 4.943 ( -0.282 -1.196 -0.923) 1.537 5.177 ( 2.889 -0.655 4.589) 5.463 5.508 ( -1.191 2.444 1.600) 3.155 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 3.328 0.842 2.273) 4.117 1.472 ( 1.629 0.589 2.366) 2.932 3.737 ( 3.153 -0.202 5.810) 6.613 4.930 ( -1.346 -0.666 -1.037) 1.825 5.179 ( 4.269 -0.206 3.759) 5.692 5.549 ( -0.500 0.698 0.639) 1.070 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 4.614 0.933 1.575) 4.964 1.485 ( 0.925 -0.598 2.516) 2.746 3.715 ( 6.304 -2.644 2.558) 7.299 4.935 ( -1.924 -0.405 -0.430) 2.012 5.163 ( 5.163 0.533 2.604) 5.807 5.549 ( 0.583 -1.109 -0.116) 1.258 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 5.761 1.021 0.768) 5.901 1.493 ( -0.320 -1.851 1.720) 2.547 3.599 ( 9.536 -4.646 0.415) 10.616 4.947 ( -0.909 -0.292 0.054) 0.956 5.136 ( 5.040 1.072 1.317) 5.319 5.510 ( 1.844 -2.736 -0.449) 3.330 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 6.401 1.201 0.000) 6.512 1.482 ( -0.941 -3.436 -0.000) 3.562 3.416 ( 12.533 -5.788 -0.000) 13.805 4.943 ( 1.759 0.149 -0.000) 1.765 5.104 ( 3.907 0.779 0.000) 3.984 5.441 ( 3.014 -3.878 -0.000) 4.912 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -0.000 2.287 1.477) 2.723 1.368 ( -0.000 5.446 0.087) 5.447 3.635 ( -0.000 0.744 12.340) 12.363 4.994 ( 0.000 -3.262 -0.620) 3.321 5.225 ( -0.000 -0.316 4.838) 4.848 5.409 ( -0.000 4.198 2.212) 4.746 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 1.298 2.424 0.991) 2.923 1.434 ( -0.375 4.385 0.900) 4.493 3.762 ( 0.337 0.464 9.127) 9.145 4.948 ( -0.220 -2.672 -1.497) 3.070 5.261 ( 2.121 -0.224 4.165) 4.679 5.478 ( -1.358 3.106 1.258) 3.616 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 2.246 2.138 0.846) 3.214 1.487 ( 0.469 2.703 1.318) 3.043 3.834 ( 1.744 -0.540 5.571) 5.863 4.914 ( -1.331 -1.810 -1.347) 2.620 5.266 ( 4.040 0.076 2.993) 5.029 5.532 ( -1.510 1.525 0.521) 2.208 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 3.388 1.649 0.596) 3.815 1.513 ( 0.862 1.000 1.026) 1.672 3.830 ( 4.188 -2.184 2.199) 5.210 4.909 ( -2.513 -0.935 -0.566) 2.741 5.241 ( 5.331 0.472 1.528) 5.566 5.555 ( -0.728 -0.155 0.070) 0.748 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 4.719 1.218 0.000) 4.873 1.515 ( 0.300 -0.547 -0.000) 0.624 3.744 ( 6.983 -3.727 -0.000) 7.915 4.930 ( -2.577 -0.446 -0.000) 2.615 5.194 ( 5.739 0.874 0.000) 5.805 5.546 ( 0.534 -1.654 -0.000) 1.738 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 3.347 -0.038) 3.347 1.376 ( -0.000 6.144 0.380) 6.155 3.857 ( -0.000 -0.483 7.142) 7.158 4.966 ( 0.000 -3.724 -1.440) 3.993 5.316 ( 0.000 0.224 3.030) 3.039 5.443 ( -0.000 3.474 0.834) 3.573 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 1.105 3.164 0.120) 3.354 1.451 ( -0.413 5.249 0.434) 5.283 3.907 ( 0.647 -0.778 3.472) 3.617 4.916 ( -0.645 -3.049 -0.946) 3.257 5.330 ( 2.979 0.487 1.693) 3.460 5.494 ( -1.917 2.344 0.229) 3.036 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 2.116 2.499 0.000) 3.274 1.503 ( 0.396 3.214 0.000) 3.238 3.899 ( 2.116 -1.437 -0.000) 2.558 4.896 ( -1.835 -1.954 -0.000) 2.681 5.301 ( 4.663 0.541 0.000) 4.695 5.536 ( -1.835 1.037 0.000) 2.107 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.000 3.615 0.000) 3.615 1.381 ( -0.000 6.604 0.000) 6.604 3.940 ( 0.000 -0.851 0.000) 0.851 4.947 ( 0.000 -3.872 0.000) 3.872 5.352 ( -0.000 0.641 0.000) 0.641 5.451 ( -0.000 3.023 0.000) 3.023 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -0.000 0.429 3.457) 3.483 1.471 ( -0.000 3.384 0.327) 3.400 3.671 ( -0.000 2.547 9.993) 10.313 4.940 ( 0.000 -1.449 -1.473) 2.066 5.213 ( 0.000 -0.737 5.220) 5.272 5.492 ( -0.000 3.135 1.489) 3.471 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 0.969 0.288 2.493) 2.690 1.505 ( 0.971 1.782 1.431) 2.483 3.785 ( 1.096 1.614 6.823) 7.096 4.907 ( -0.546 -0.841 -2.157) 2.379 5.253 ( 1.939 -0.499 4.895) 5.289 5.534 ( -0.563 1.758 0.329) 1.875 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 1.728 0.000 1.728) 2.443 1.518 ( 1.670 0.000 1.670) 2.362 3.828 ( 3.601 0.000 3.601) 5.093 4.893 ( -1.590 -0.000 -1.590) 2.249 5.267 ( 3.733 0.000 3.733) 5.279 5.549 ( -0.427 0.000 -0.427) 0.604 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.000 1.968 0.723) 2.097 1.494 ( -0.000 3.911 1.238) 4.103 3.854 ( -0.000 0.252 5.929) 5.934 4.898 ( 0.000 -2.167 -1.832) 2.837 5.318 ( 0.000 -0.055 3.767) 3.767 5.508 ( -0.000 2.256 0.045) 2.256 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 0.916 1.257 0.508) 1.636 1.537 ( 0.843 2.088 0.936) 2.439 3.894 ( 1.481 -0.326 2.598) 3.008 4.867 ( -1.060 -1.159 -1.102) 1.919 5.338 ( 2.773 0.214 2.262) 3.585 5.530 ( -1.107 0.843 -0.372) 1.440 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 1.678 0.423 0.000) 1.731 1.540 ( 1.550 -0.098 -0.000) 1.553 3.869 ( 3.997 -1.104 -0.000) 4.147 4.873 ( -2.120 0.009 0.000) 2.120 5.313 ( 4.460 0.424 0.000) 4.480 5.541 ( -0.868 -0.638 -0.000) 1.077 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.000 2.403 0.000) 2.403 1.510 ( -0.000 4.380 0.000) 4.380 3.923 ( 0.000 -0.605 0.000) 0.605 4.875 ( 0.000 -2.357 0.000) 2.357 5.365 ( -0.000 0.458 0.000) 0.458 5.505 ( -0.000 1.713 0.000) 1.713 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 1.56e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.000 -0.000 0.000) 0.000 1.561 ( -0.000 -0.000 0.000) 0.000 3.916 ( -0.000 0.000 0.000) 0.000 4.847 ( -0.000 -0.000 0.000) 0.000 5.370 ( 0.000 -0.000 0.000) 0.000 5.525 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/24576 10.0 413.369 413.369 413.369 0.000 -0.000 -0.000 3/24576 20.0 273.829 273.829 273.829 0.000 -0.000 -0.000 3/24576 30.0 178.981 178.981 178.981 0.000 -0.000 -0.000 3/24576 40.0 122.928 122.928 122.928 0.000 -0.000 -0.000 3/24576 50.0 94.426 94.426 94.426 0.000 -0.000 -0.000 3/24576 60.0 78.054 78.054 78.054 0.000 -0.000 -0.000 3/24576 70.0 67.295 67.295 67.295 0.000 -0.000 -0.000 3/24576 80.0 59.543 59.543 59.543 0.000 -0.000 -0.000 3/24576 90.0 53.608 53.608 53.608 0.000 -0.000 -0.000 3/24576 100.0 48.870 48.870 48.870 0.000 -0.000 -0.000 3/24576 110.0 44.974 44.974 44.974 0.000 -0.000 -0.000 3/24576 120.0 41.699 41.699 41.699 0.000 -0.000 -0.000 3/24576 130.0 38.899 38.899 38.899 0.000 -0.000 -0.000 3/24576 140.0 36.470 36.470 36.470 0.000 -0.000 -0.000 3/24576 150.0 34.341 34.341 34.341 0.000 -0.000 -0.000 3/24576 160.0 32.457 32.457 32.457 0.000 -0.000 -0.000 3/24576 170.0 30.776 30.776 30.776 0.000 -0.000 -0.000 3/24576 180.0 29.265 29.265 29.265 0.000 -0.000 -0.000 3/24576 190.0 27.900 27.900 27.900 0.000 -0.000 -0.000 3/24576 200.0 26.660 26.660 26.660 0.000 -0.000 -0.000 3/24576 210.0 25.527 25.527 25.527 0.000 -0.000 -0.000 3/24576 220.0 24.489 24.489 24.489 0.000 -0.000 -0.000 3/24576 230.0 23.533 23.533 23.533 0.000 -0.000 -0.000 3/24576 240.0 22.650 22.650 22.650 0.000 -0.000 -0.000 3/24576 250.0 21.833 21.833 21.833 0.000 -0.000 -0.000 3/24576 260.0 21.072 21.072 21.072 0.000 -0.000 -0.000 3/24576 270.0 20.364 20.364 20.364 0.000 -0.000 -0.000 3/24576 280.0 19.702 19.702 19.702 0.000 -0.000 -0.000 3/24576 290.0 19.083 19.083 19.083 0.000 -0.000 -0.000 3/24576 300.0 18.501 18.501 18.501 0.000 -0.000 -0.000 3/24576 310.0 17.955 17.955 17.955 0.000 -0.000 -0.000 3/24576 320.0 17.439 17.439 17.439 0.000 -0.000 -0.000 3/24576 330.0 16.953 16.953 16.953 0.000 -0.000 -0.000 3/24576 340.0 16.494 16.494 16.494 0.000 -0.000 -0.000 3/24576 350.0 16.059 16.059 16.059 0.000 -0.000 -0.000 3/24576 360.0 15.646 15.646 15.646 0.000 -0.000 -0.000 3/24576 370.0 15.254 15.254 15.254 0.000 -0.000 -0.000 3/24576 380.0 14.882 14.882 14.882 0.000 -0.000 -0.000 3/24576 390.0 14.527 14.527 14.527 0.000 -0.000 -0.000 3/24576 400.0 14.189 14.189 14.189 0.000 -0.000 -0.000 3/24576 410.0 13.866 13.866 13.866 0.000 -0.000 -0.000 3/24576 420.0 13.558 13.558 13.558 0.000 -0.000 -0.000 3/24576 430.0 13.263 13.263 13.263 0.000 -0.000 -0.000 3/24576 440.0 12.981 12.981 12.981 0.000 -0.000 -0.000 3/24576 450.0 12.711 12.711 12.711 0.000 -0.000 -0.000 3/24576 460.0 12.452 12.452 12.452 0.000 -0.000 -0.000 3/24576 470.0 12.203 12.203 12.203 0.000 -0.000 -0.000 3/24576 480.0 11.964 11.964 11.964 0.000 -0.000 -0.000 3/24576 490.0 11.734 11.734 11.734 0.000 -0.000 -0.000 3/24576 500.0 11.513 11.513 11.513 0.000 -0.000 -0.000 3/24576 510.0 11.300 11.300 11.300 0.000 -0.000 -0.000 3/24576 520.0 11.095 11.095 11.095 0.000 -0.000 -0.000 3/24576 530.0 10.897 10.897 10.897 0.000 -0.000 -0.000 3/24576 540.0 10.706 10.706 10.706 0.000 -0.000 -0.000 3/24576 550.0 10.522 10.522 10.522 0.000 -0.000 -0.000 3/24576 560.0 10.344 10.344 10.344 0.000 -0.000 -0.000 3/24576 570.0 10.171 10.171 10.171 0.000 -0.000 -0.000 3/24576 580.0 10.005 10.005 10.005 0.000 -0.000 -0.000 3/24576 590.0 9.844 9.844 9.844 0.000 -0.000 -0.000 3/24576 600.0 9.688 9.688 9.688 0.000 -0.000 -0.000 3/24576 610.0 9.537 9.537 9.537 0.000 -0.000 -0.000 3/24576 620.0 9.390 9.390 9.390 0.000 -0.000 -0.000 3/24576 630.0 9.248 9.248 9.248 0.000 -0.000 -0.000 3/24576 640.0 9.111 9.111 9.111 0.000 -0.000 -0.000 3/24576 650.0 8.977 8.977 8.977 0.000 -0.000 -0.000 3/24576 660.0 8.847 8.847 8.847 0.000 -0.000 -0.000 3/24576 670.0 8.721 8.721 8.721 0.000 -0.000 -0.000 3/24576 680.0 8.598 8.598 8.598 0.000 -0.000 -0.000 3/24576 690.0 8.479 8.479 8.479 0.000 -0.000 -0.000 3/24576 700.0 8.363 8.363 8.363 0.000 -0.000 -0.000 3/24576 710.0 8.251 8.251 8.251 0.000 -0.000 -0.000 3/24576 720.0 8.141 8.141 8.141 0.000 -0.000 -0.000 3/24576 730.0 8.034 8.034 8.034 0.000 -0.000 -0.000 3/24576 740.0 7.930 7.930 7.930 0.000 -0.000 -0.000 3/24576 750.0 7.828 7.828 7.828 0.000 -0.000 -0.000 3/24576 760.0 7.730 7.730 7.730 0.000 -0.000 -0.000 3/24576 770.0 7.633 7.633 7.633 0.000 -0.000 -0.000 3/24576 780.0 7.539 7.539 7.539 0.000 -0.000 -0.000 3/24576 790.0 7.447 7.447 7.447 0.000 -0.000 -0.000 3/24576 800.0 7.358 7.358 7.358 0.000 -0.000 -0.000 3/24576 810.0 7.271 7.271 7.271 0.000 -0.000 -0.000 3/24576 820.0 7.185 7.185 7.185 0.000 -0.000 -0.000 3/24576 830.0 7.102 7.102 7.102 0.000 -0.000 -0.000 3/24576 840.0 7.020 7.020 7.020 0.000 -0.000 -0.000 3/24576 850.0 6.941 6.941 6.941 0.000 -0.000 -0.000 3/24576 860.0 6.863 6.863 6.863 0.000 -0.000 -0.000 3/24576 870.0 6.787 6.787 6.787 0.000 -0.000 -0.000 3/24576 880.0 6.712 6.712 6.712 0.000 -0.000 -0.000 3/24576 890.0 6.640 6.640 6.640 0.000 -0.000 -0.000 3/24576 900.0 6.568 6.568 6.568 0.000 -0.000 -0.000 3/24576 910.0 6.499 6.499 6.499 0.000 -0.000 -0.000 3/24576 920.0 6.431 6.431 6.431 0.000 -0.000 -0.000 3/24576 930.0 6.364 6.364 6.364 0.000 -0.000 -0.000 3/24576 940.0 6.298 6.298 6.298 0.000 -0.000 -0.000 3/24576 950.0 6.234 6.234 6.234 0.000 -0.000 -0.000 3/24576 960.0 6.171 6.171 6.171 0.000 -0.000 -0.000 3/24576 970.0 6.110 6.110 6.110 0.000 -0.000 -0.000 3/24576 980.0 6.049 6.049 6.049 0.000 -0.000 -0.000 3/24576 990.0 5.990 5.990 5.990 0.000 -0.000 -0.000 3/24576 1000.0 5.932 5.932 5.932 0.000 -0.000 -0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|