----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:48:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.590467050000000 2.590467050000000 b 2.590467050000000 0.000000000000000 2.590467050000000 c 2.590467050000000 2.590467050000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.180934100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.180934100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.180934100000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 *5 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 2 6 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 2 7 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 2 8 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.361868200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.361868200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.361868200000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 *33 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 2 34 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 2 35 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 2 36 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 2 37 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 2 38 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 2 39 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 2 40 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 2 41 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 2 42 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 2 43 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 2 44 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 2 45 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 2 46 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 2 47 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 2 48 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 2 49 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 2 50 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 2 51 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 2 52 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 2 53 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 2 54 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 2 55 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 2 56 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 2 57 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 2 58 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 2 59 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 2 60 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 2 61 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 2 62 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 2 63 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 2 64 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5340286 0.0000000 0.0000000 0.0000000 5.5340286 0.0000000 0.0000000 0.0000000 5.5340286 -------------------------- Born effective charges -------------------------- 1 Mg 2.3108063 0.0000000 0.0000000 0.0000000 2.3108063 0.0000000 0.0000000 0.0000000 2.3108063 2 S -2.3108063 0.0000000 0.0000000 0.0000000 -2.3108063 0.0000000 0.0000000 0.0000000 -2.3108063 ---------------------------------------------------------------------------- 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: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:48:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:48:21]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.590467050000000 2.590467050000000 b 2.590467050000000 0.000000000000000 2.590467050000000 c 2.590467050000000 2.590467050000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.361868200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.361868200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.361868200000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 33 38 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 33 39 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 33 40 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 33 41 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 33 42 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 33 43 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 33 44 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 33 45 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 33 46 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 33 47 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 33 48 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 33 49 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 33 50 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 33 51 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 33 52 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 33 53 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 33 54 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 33 55 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 33 56 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 33 57 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 33 58 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 33 59 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 33 60 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 33 61 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 33 62 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 33 63 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 33 64 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5340286 0.0000000 0.0000000 0.0000000 5.5340286 0.0000000 0.0000000 0.0000000 5.5340286 -------------------------- Born effective charges -------------------------- 1 Mg 2.3108063 0.0000000 0.0000000 0.0000000 2.3108063 0.0000000 0.0000000 0.0000000 2.3108063 2 S -2.3108063 0.0000000 0.0000000 0.0000000 -2.3108063 0.0000000 0.0000000 0.0000000 -2.3108063 ---------------------------------------------------------------------------- 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: 0.00000002 (zzy) 0.00000002 (zzy) 0.00000002 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:48:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:48:22]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.590467050000000 2.590467050000000 b 2.590467050000000 0.000000000000000 2.590467050000000 c 2.590467050000000 2.590467050000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.361868200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.361868200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.361868200000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 33 38 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 33 39 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 33 40 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 33 41 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 33 42 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 33 43 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 33 44 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 33 45 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 33 46 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 33 47 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 33 48 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 33 49 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 33 50 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 33 51 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 33 52 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 33 53 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 33 54 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 33 55 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 33 56 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 33 57 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 33 58 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 33 59 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 33 60 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 33 61 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 33 62 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 33 63 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 33 64 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5340286 0.0000000 0.0000000 0.0000000 5.5340286 0.0000000 0.0000000 0.0000000 5.5340286 -------------------------- Born effective charges -------------------------- 1 Mg 2.3108063 0.0000000 0.0000000 0.0000000 2.3108063 0.0000000 0.0000000 0.0000000 2.3108063 2 S -2.3108063 0.0000000 0.0000000 0.0000000 -2.3108063 0.0000000 0.0000000 0.0000000 -2.3108063 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzy) 0.00000002 (zzy) 0.00000002 (zyz) 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 ... [ 17 17 17 ] 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: 1.27, Number of G-points: 307, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -24.989 24.989 24.989) 43.282 0.864 ( -24.989 24.989 24.989) 43.282 1.453 ( -42.350 42.350 42.350) 73.353 7.314 ( 2.093 -2.093 -2.093) 3.625 7.314 ( 2.093 -2.093 -2.093) 3.625 11.904 ( 2.622 -2.622 -2.622) 4.541 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -23.562 23.562 23.562) 40.810 1.692 ( -23.562 23.562 23.562) 40.810 2.875 ( -41.001 41.001 41.001) 71.016 7.216 ( 3.519 -3.519 -3.519) 6.095 7.216 ( 3.519 -3.519 -3.519) 6.095 11.781 ( 4.478 -4.478 -4.478) 7.757 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -21.822 21.822 21.822) 37.797 2.465 ( -21.822 21.822 21.822) 37.797 4.238 ( -38.869 38.869 38.869) 67.323 7.084 ( 4.108 -4.108 -4.108) 7.115 7.084 ( 4.108 -4.108 -4.108) 7.115 11.612 ( 5.261 -5.261 -5.261) 9.113 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.181 ( -20.219 20.219 20.219) 35.020 3.181 ( -20.219 20.219 20.219) 35.020 5.513 ( -35.824 35.824 35.824) 62.049 6.941 ( 4.290 -4.290 -4.290) 7.430 6.941 ( 4.290 -4.290 -4.290) 7.430 11.432 ( 5.210 -5.210 -5.210) 9.024 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.844 ( -18.730 18.730 18.730) 32.442 3.844 ( -18.730 18.730 18.730) 32.442 6.663 ( -31.449 31.449 31.449) 54.472 6.789 ( 4.691 -4.691 -4.691) 8.125 6.789 ( 4.691 -4.691 -4.691) 8.125 11.261 ( 4.788 -4.788 -4.788) 8.293 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.453 ( -16.912 16.912 16.912) 29.292 4.453 ( -16.912 16.912 16.912) 29.292 6.615 ( 5.611 -5.611 -5.611) 9.719 6.615 ( 5.611 -5.611 -5.611) 9.719 7.634 ( -25.257 25.257 25.257) 43.746 11.107 ( 4.249 -4.249 -4.249) 7.359 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.984 ( -14.009 14.009 14.009) 24.265 4.984 ( -14.009 14.009 14.009) 24.265 6.405 ( 6.603 -6.603 -6.603) 11.437 6.405 ( 6.603 -6.603 -6.603) 11.437 8.359 ( -16.875 16.875 16.875) 29.229 10.975 ( 3.359 -3.359 -3.359) 5.818 ======================= Grid point 8 (9/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.367 ( -7.210 7.210 7.210) 12.488 5.367 ( -7.210 7.210 7.210) 12.488 6.195 ( 4.626 -4.626 -4.626) 8.012 6.195 ( 4.626 -4.626 -4.626) 8.012 8.756 ( -6.078 6.078 6.078) 10.528 10.890 ( 1.409 -1.409 -1.409) 2.441 ======================= Grid point 18 (10/165) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.000 0.000 40.706) 40.706 0.952 ( -0.000 0.000 40.706) 40.706 1.718 ( -0.000 0.000 74.654) 74.654 7.378 ( -0.000 0.000 2.362) 2.362 7.378 ( -0.000 0.000 2.362) 2.362 11.792 ( 0.000 -0.000 -13.845) 13.845 ======================= Grid point 19 (11/165) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -13.210 13.210 33.743) 38.569 1.613 ( -16.003 16.003 35.020) 41.696 2.779 ( -19.461 19.461 65.465) 71.015 7.289 ( 8.306 -8.306 2.216) 11.954 7.370 ( 3.556 -3.556 3.602) 6.186 11.652 ( -3.239 3.239 -18.925) 19.471 ======================= Grid point 20 (12/165) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -16.828 16.828 26.379) 35.527 2.386 ( -17.754 17.754 32.176) 40.813 3.999 ( -26.964 26.964 54.481) 66.500 7.101 ( 8.449 -8.449 -0.721) 11.970 7.306 ( 6.242 -6.242 5.031) 10.161 11.498 ( -2.790 2.790 -20.121) 20.504 ======================= Grid point 21 (13/165) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -18.065 18.065 20.561) 32.794 3.136 ( -16.437 16.437 31.353) 39.031 5.212 ( -29.598 29.598 45.148) 61.566 6.902 ( 6.654 -6.654 -3.805) 10.150 7.207 ( 8.055 -8.055 6.268) 13.002 11.329 ( -2.268 2.268 -19.429) 19.692 ======================= Grid point 22 (14/165) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( -18.726 18.726 16.127) 31.006 3.841 ( -14.392 14.392 31.125) 37.189 6.348 ( -29.164 29.164 36.697) 55.206 6.713 ( 4.933 -4.933 -6.531) 9.556 7.082 ( 9.492 -9.492 6.713) 15.009 11.164 ( -2.073 2.073 -18.138) 18.374 ======================= Grid point 23 (15/165) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.130 ( -18.805 18.805 12.776) 29.504 4.492 ( -11.891 11.891 30.750) 35.048 6.523 ( 4.045 -4.045 -9.181) 10.817 6.923 ( 11.004 -11.004 5.958) 16.663 7.349 ( -25.937 25.937 28.276) 46.313 11.012 ( -2.064 2.064 -16.989) 17.238 ======================= Grid point 24 (16/165) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.676 ( -17.680 17.680 10.019) 26.936 5.069 ( -8.375 8.375 29.507) 31.795 6.317 ( 3.685 -3.685 -11.506) 12.631 6.712 ( 12.563 -12.563 4.020) 18.216 8.144 ( -19.747 19.747 19.275) 33.932 10.874 ( -2.445 2.445 -16.171) 16.536 ======================= Grid point 25 (17/165) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.144 ( -14.363 14.363 7.337) 21.597 5.491 ( -0.695 0.695 21.071) 21.094 6.134 ( 0.550 -0.550 -7.026) 7.069 6.447 ( 13.217 -13.217 1.312) 18.738 8.654 ( -10.356 10.356 8.995) 17.187 10.766 ( -3.978 3.978 -14.960) 15.983 ======================= Grid point 26 (18/165) ======================= q-point: (-0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.443 ( -4.023 4.023 3.857) 6.873 5.445 ( 9.873 -9.873 -6.108) 15.240 6.186 ( 7.598 -7.598 -1.028) 10.795 6.261 ( -4.588 4.588 16.372) 17.611 8.791 ( 1.583 -1.583 -3.092) 3.818 10.732 ( -6.917 6.917 -12.179) 15.621 ======================= Grid point 27 (19/165) ======================= q-point: (-0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.050 ( 13.027 -13.027 -14.810) 23.638 5.316 ( 14.876 -14.876 -1.685) 21.105 6.178 ( -6.621 6.621 -1.180) 9.437 6.569 ( -2.089 2.089 22.174) 22.370 8.519 ( 12.949 -12.949 -14.614) 23.428 10.798 ( -9.170 9.170 -9.177) 15.886 ======================= Grid point 28 (20/165) ======================= q-point: (-0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.545 ( 15.292 -15.292 -16.916) 27.457 4.849 ( 21.330 -21.330 -5.195) 30.610 6.349 ( -9.156 9.156 -2.556) 13.199 6.839 ( 0.893 -0.893 22.778) 22.813 7.902 ( 22.073 -22.073 -22.773) 38.640 10.923 ( -9.967 9.967 -7.580) 16.004 ======================= Grid point 29 (21/165) ======================= q-point: (-0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.982 ( 17.515 -17.515 -16.406) 29.710 4.260 ( 23.955 -23.955 -7.351) 34.666 6.519 ( -9.023 9.023 -3.856) 13.330 7.017 ( 23.031 -23.031 -16.887) 36.688 7.057 ( 9.539 -9.539 11.812) 17.931 11.073 ( -10.325 10.325 -6.752) 16.088 ======================= Grid point 30 (22/165) ======================= q-point: (-0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 20.031 -20.031 -14.614) 31.876 3.604 ( 25.674 -25.674 -8.747) 37.347 5.969 ( 35.506 -35.506 -28.131) 57.556 6.677 ( -9.001 9.001 -4.067) 13.363 7.206 ( 4.285 -4.285 20.681) 21.551 11.239 ( -10.637 10.637 -5.904) 16.160 ======================= Grid point 31 (23/165) ======================= q-point: (-0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 23.056 -23.056 -12.510) 34.923 2.900 ( 27.242 -27.242 -9.175) 39.604 4.794 ( 40.832 -40.832 -25.218) 63.012 6.841 ( -9.064 9.064 -3.133) 13.196 7.326 ( 4.312 -4.312 17.572) 18.600 11.421 ( -10.600 10.600 -4.698) 15.710 ======================= Grid point 32 (24/165) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 26.403 -26.403 -9.492) 38.527 2.164 ( 29.091 -29.091 -7.451) 41.810 3.562 ( 45.862 -45.862 -17.361) 67.142 7.015 ( -8.555 8.555 -1.565) 12.199 7.404 ( 3.565 -3.565 11.342) 12.412 11.608 ( -9.580 9.580 -2.919) 13.859 ======================= Grid point 33 (25/165) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 29.027 -29.027 -0.000) 41.050 1.431 ( 30.833 -30.833 -0.000) 43.605 2.357 ( 50.110 -50.110 -0.000) 70.867 7.184 ( -6.822 6.822 0.000) 9.648 7.405 ( 2.397 -2.397 -0.000) 3.390 11.783 ( -7.125 7.125 0.000) 10.076 ======================= Grid point 36 (26/165) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -0.000 0.000 35.543) 35.543 1.823 ( -0.000 0.000 35.543) 35.543 3.368 ( -0.000 0.000 70.241) 70.241 7.456 ( -0.000 0.000 4.420) 4.420 7.456 ( -0.000 0.000 4.420) 4.420 11.328 ( 0.000 -0.000 -26.889) 26.889 ======================= Grid point 37 (27/165) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( -7.771 7.771 30.114) 32.056 2.375 ( -13.546 13.546 31.172) 36.588 4.264 ( -10.374 10.374 63.936) 65.598 7.374 ( 10.617 -10.617 4.857) 15.780 7.474 ( 3.223 -3.223 5.429) 7.088 11.075 ( -6.628 6.628 -31.386) 32.756 ======================= Grid point 38 (28/165) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( -11.736 11.736 23.673) 28.911 3.085 ( -18.260 18.260 28.577) 38.517 5.249 ( -16.642 16.642 54.290) 59.172 7.138 ( 13.235 -13.235 3.076) 18.968 7.438 ( 5.771 -5.771 6.469) 10.414 10.898 ( -9.146 9.146 -31.925) 34.446 ======================= Grid point 39 (29/165) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.361 ( -14.212 14.212 18.312) 27.190 3.826 ( -18.076 18.076 28.510) 38.293 6.230 ( -20.373 20.373 43.620) 52.277 6.868 ( 11.742 -11.742 -0.266) 16.608 7.360 ( 7.880 -7.880 7.058) 13.192 10.757 ( -9.312 9.312 -30.140) 32.892 ======================= Grid point 40 (30/165) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.890 ( -15.964 15.964 14.397) 26.776 4.542 ( -15.704 15.704 29.737) 37.115 6.600 ( 9.483 -9.483 -4.464) 14.134 7.146 ( -21.342 21.342 33.043) 44.752 7.237 ( 10.012 -10.012 6.734) 15.679 10.631 ( -8.629 8.629 -28.044) 30.584 ======================= Grid point 41 (31/165) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.409 ( -16.646 16.646 11.561) 26.227 5.207 ( -12.041 12.041 31.513) 35.819 6.328 ( 7.918 -7.918 -8.880) 14.292 7.052 ( 12.365 -12.365 5.345) 18.285 7.928 ( -19.216 19.216 22.534) 35.303 10.508 ( -7.885 7.885 -26.712) 28.946 ======================= Grid point 42 (32/165) ======================= q-point: ( 0.47 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.897 ( -15.618 15.618 9.220) 23.934 5.770 ( -2.227 2.227 30.020) 30.185 6.061 ( 1.955 -1.955 -9.910) 10.288 6.794 ( 14.639 -14.639 3.082) 20.931 8.501 ( -13.177 13.177 12.065) 22.199 10.388 ( -8.204 8.204 -25.942) 28.418 ======================= Grid point 43 (33/165) ======================= q-point: ( 0.53 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.309 ( -11.983 11.983 6.957) 18.319 5.617 ( 11.744 -11.744 -9.680) 19.223 6.379 ( -6.833 6.833 27.756) 29.390 6.465 ( 15.614 -15.614 0.324) 22.083 8.760 ( -2.691 2.691 0.183) 3.811 10.318 ( -11.039 11.039 -23.605) 28.301 ======================= Grid point 44 (34/165) ======================= q-point: (-0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.201 ( 13.227 -13.227 -12.869) 22.705 5.536 ( 0.671 -0.671 4.087) 4.195 6.152 ( 8.032 -8.032 -1.877) 11.513 6.815 ( -2.470 2.470 29.796) 30.000 8.616 ( 8.983 -8.983 -12.110) 17.551 10.365 ( -14.224 14.224 -19.415) 27.957 ======================= Grid point 45 (35/165) ======================= q-point: (-0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.734 ( 15.195 -15.195 -12.147) 24.685 5.287 ( 19.569 -19.569 -0.943) 27.690 6.148 ( -6.291 6.291 -1.309) 8.993 7.161 ( 1.350 -1.350 28.710) 28.774 8.116 ( 18.150 -18.150 -19.798) 32.416 10.497 ( -15.040 15.040 -16.622) 26.994 ======================= Grid point 46 (36/165) ======================= q-point: (-0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.241 ( 17.451 -17.451 -9.353) 26.392 4.752 ( 24.346 -24.346 -3.348) 34.593 6.296 ( -7.695 7.695 -1.978) 11.060 7.340 ( 18.703 -18.703 -9.577) 28.130 7.439 ( 11.139 -11.139 13.003) 20.426 10.661 ( -14.878 14.878 -14.374) 25.482 ======================= Grid point 47 (37/165) ======================= q-point: (-0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.728 ( 20.110 -20.110 -6.042) 29.075 4.129 ( 26.542 -26.542 -4.066) 37.755 6.448 ( -7.928 7.928 -2.254) 11.436 6.465 ( 32.046 -32.046 -19.942) 49.513 7.562 ( 5.771 -5.771 20.390) 21.963 10.850 ( -14.496 14.496 -10.922) 23.229 ======================= Grid point 48 (38/165) ======================= q-point: (-0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( 23.144 -23.144 -3.383) 32.906 3.464 ( 28.085 -28.085 -3.235) 39.850 5.481 ( 37.946 -37.946 -12.433) 55.086 6.612 ( -8.553 8.553 -1.491) 12.188 7.616 ( 5.650 -5.650 11.757) 14.215 11.075 ( -13.694 13.694 -5.785) 20.212 ======================= Grid point 49 (39/165) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 25.876 -25.876 -0.000) 36.593 2.792 ( 29.166 -29.166 -0.000) 41.247 4.484 ( 42.993 -42.993 -0.000) 60.802 6.804 ( -9.034 9.034 0.000) 12.776 7.567 ( 4.682 -4.682 -0.000) 6.621 11.337 ( -12.122 12.122 0.000) 17.143 ======================= Grid point 54 (40/165) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -0.000 0.000 27.949) 27.949 2.548 ( -0.000 0.000 27.949) 27.949 4.887 ( -0.000 0.000 63.109) 63.109 7.574 ( -0.000 0.000 5.887) 5.887 7.574 ( -0.000 0.000 5.887) 5.887 10.584 ( 0.000 -0.000 -38.189) 38.189 ======================= Grid point 55 (41/165) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -5.402 5.402 22.903) 24.143 3.003 ( -13.448 13.448 23.832) 30.490 5.643 ( -5.804 5.804 56.851) 57.441 7.494 ( 11.944 -11.944 5.310) 17.707 7.610 ( 2.898 -2.898 6.473) 7.662 10.249 ( -9.930 9.930 -40.683) 43.039 ======================= Grid point 56 (42/165) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( -9.305 9.305 17.760) 22.104 3.658 ( -20.716 20.716 21.593) 36.394 6.416 ( -9.661 9.661 47.424) 49.353 7.206 ( 15.960 -15.960 2.369) 22.694 7.592 ( 5.423 -5.423 6.907) 10.321 10.086 ( -14.522 14.522 -38.491) 43.628 ======================= Grid point 57 (43/165) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.728 ( -12.489 12.489 13.792) 22.409 4.402 ( -22.501 22.501 21.806) 38.576 6.824 ( 12.696 -12.696 -2.864) 18.182 7.180 ( -10.446 10.446 37.740) 40.529 7.519 ( 7.915 -7.915 6.780) 13.087 10.005 ( -14.447 14.447 -34.851) 40.398 ======================= Grid point 58 (44/165) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( -14.848 14.848 11.073) 23.740 5.155 ( -20.849 20.849 23.420) 37.654 6.473 ( 12.014 -12.014 -7.154) 18.435 7.381 ( 10.695 -10.695 5.860) 16.221 7.833 ( -13.088 13.088 27.229) 32.924 9.934 ( -12.562 12.562 -32.230) 36.802 ======================= Grid point 59 (45/165) ======================= q-point: ( 0.47 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.645 ( -15.721 15.721 9.063) 24.010 5.848 ( -16.089 16.089 17.515) 28.714 6.139 ( 9.908 -9.908 -1.158) 14.060 7.161 ( 13.740 -13.740 4.206) 19.881 8.366 ( -11.672 11.672 15.907) 22.924 9.838 ( -10.820 10.820 -31.209) 34.758 ======================= Grid point 60 (46/165) ======================= q-point: ( 0.53 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.086 ( -14.565 14.565 7.204) 21.822 5.718 ( 9.069 -9.069 -14.538) 19.387 6.550 ( -10.099 10.099 32.566) 35.560 6.852 ( 16.592 -16.592 2.087) 23.557 8.687 ( -5.395 5.395 4.114) 8.668 9.738 ( -11.985 11.985 -30.036) 34.488 ======================= Grid point 61 (47/165) ======================= q-point: (-0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.331 ( 10.902 -10.902 -13.044) 20.195 5.451 ( -10.752 10.752 5.325) 16.111 6.465 ( 17.954 -17.954 -0.187) 25.391 7.103 ( -5.134 5.134 33.571) 34.347 8.658 ( 5.494 -5.494 -8.933) 11.840 9.745 ( -16.686 16.686 -25.640) 34.846 ======================= Grid point 62 (48/165) ======================= q-point: (-0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.932 ( 12.774 -12.774 -9.712) 20.511 5.620 ( 4.321 -4.321 3.121) 6.862 6.108 ( 8.112 -8.112 -1.762) 11.606 7.530 ( 0.395 -0.395 31.333) 31.338 8.281 ( 14.174 -14.174 -15.504) 25.341 9.885 ( -18.884 18.884 -22.157) 34.700 ======================= Grid point 63 (49/165) ======================= q-point: (-0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.532 ( 15.025 -15.025 -5.453) 21.937 5.271 ( 22.649 -22.649 -0.483) 32.034 6.123 ( -6.009 6.009 -0.772) 8.533 7.645 ( 17.672 -17.672 -9.539) 26.750 7.844 ( 8.206 -8.206 18.898) 22.177 10.090 ( -19.092 19.092 -17.487) 32.169 ======================= Grid point 64 (50/165) ======================= q-point: (-0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.119 ( 17.760 -17.760 -2.036) 25.199 4.700 ( 26.033 -26.033 -1.167) 36.835 6.264 ( -6.859 6.859 -0.736) 9.727 6.968 ( 27.249 -27.249 -10.149) 39.850 7.905 ( 6.921 -6.921 13.602) 16.757 10.360 ( -18.055 18.055 -9.168) 27.129 ======================= Grid point 65 (51/165) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.671 ( 20.787 -20.787 -0.000) 29.398 4.082 ( 27.526 -27.526 -0.000) 38.927 6.220 ( 33.097 -33.097 -0.000) 46.806 6.422 ( -7.534 7.534 0.000) 10.655 7.826 ( 6.641 -6.641 -0.000) 9.392 10.698 ( -16.090 16.090 0.000) 22.755 ======================= Grid point 72 (52/165) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -0.000 0.000 19.313) 19.313 3.085 ( -0.000 0.000 19.313) 19.313 6.214 ( -0.000 0.000 53.200) 53.200 7.717 ( -0.000 0.000 6.525) 6.525 7.717 ( -0.000 0.000 6.525) 6.525 9.617 ( 0.000 -0.000 -46.211) 46.211 ======================= Grid point 73 (53/165) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.332 ( -4.559 4.559 14.939) 16.271 3.451 ( -14.381 14.381 15.656) 25.665 6.812 ( -2.764 2.764 44.690) 44.861 7.598 ( 14.480 -14.480 3.631) 20.797 7.760 ( 2.675 -2.675 6.576) 7.586 9.275 ( -14.589 14.589 -43.262) 47.930 ======================= Grid point 74 (54/165) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.631 ( -8.695 8.695 11.314) 16.710 4.061 ( -23.734 23.734 13.953) 36.349 7.076 ( 12.313 -12.313 -3.062) 17.680 7.493 ( 0.001 -0.001 34.517) 34.517 7.744 ( 5.273 -5.273 6.368) 9.806 9.225 ( -18.157 18.157 -34.938) 43.359 ======================= Grid point 75 (55/165) ======================= q-point: ( 0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.985 ( -12.368 12.368 8.918) 19.633 4.808 ( -27.264 27.264 14.001) 41.020 6.654 ( 12.721 -12.721 -12.707) 22.026 7.662 ( 8.124 -8.124 5.667) 12.811 7.962 ( -5.082 5.082 30.343) 31.183 9.248 ( -15.537 15.537 -29.829) 37.048 ======================= Grid point 76 (56/165) ======================= q-point: ( 0.47 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.390 ( -14.923 14.923 7.367) 22.354 5.560 ( -23.289 23.289 10.783) 34.657 6.282 ( 6.454 -6.454 -8.640) 12.568 7.499 ( 11.393 -11.393 4.442) 16.713 8.373 ( -5.503 5.503 20.130) 21.582 9.234 ( -11.788 11.788 -27.807) 32.422 ======================= Grid point 77 (57/165) ======================= q-point: ( 0.53 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.817 ( -15.625 15.625 6.003) 22.898 5.706 ( 4.426 -4.426 -14.273) 15.586 6.550 ( -19.005 19.005 21.451) 34.388 7.242 ( 14.892 -14.892 2.867) 21.255 8.649 ( -3.508 3.508 9.094) 10.359 9.155 ( -9.390 9.390 -27.229) 30.294 ======================= Grid point 78 (58/165) ======================= q-point: (-0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.219 ( -14.185 14.185 4.450) 20.549 5.397 ( 7.772 -7.772 -12.613) 16.729 6.889 ( 18.086 -18.086 1.226) 25.607 7.249 ( -15.710 15.710 27.916) 35.678 8.680 ( 3.855 -3.855 -4.888) 7.322 9.103 ( -12.743 12.743 -23.734) 29.800 ======================= Grid point 79 (59/165) ======================= q-point: (-0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.085 ( 9.431 -9.431 -7.817) 15.460 5.544 ( -10.339 10.339 2.810) 14.889 6.460 ( 19.716 -19.716 -0.187) 27.884 7.837 ( -5.731 5.731 29.267) 30.369 8.417 ( 10.305 -10.305 -9.188) 17.228 9.182 ( -18.014 18.014 -24.111) 35.076 ======================= Grid point 80 (60/165) ======================= q-point: (-0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.787 ( 11.637 -11.637 -3.084) 16.743 5.670 ( 6.488 -6.488 1.162) 9.249 6.079 ( 7.898 -7.898 -0.711) 11.193 7.927 ( 14.159 -14.159 -4.500) 20.523 8.223 ( 6.887 -6.887 16.919) 19.522 9.413 ( -23.300 23.300 -16.280) 36.753 ======================= Grid point 81 (61/165) ======================= q-point: (-0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.475 ( 14.541 -14.541 -0.000) 20.564 5.265 ( 23.698 -23.698 -0.000) 33.514 6.114 ( -5.876 5.876 0.000) 8.310 7.469 ( 21.747 -21.747 -0.000) 30.754 8.158 ( 7.808 -7.808 -0.000) 11.043 9.847 ( -21.850 21.850 0.000) 30.900 ======================= Grid point 90 (62/165) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.429 ( -0.000 0.000 11.221) 11.221 3.429 ( -0.000 0.000 11.221) 11.221 7.250 ( -0.000 0.000 34.387) 34.387 7.863 ( -0.000 0.000 6.214) 6.214 7.863 ( -0.000 0.000 6.214) 6.214 8.557 ( 0.000 -0.000 -42.851) 42.851 ======================= Grid point 91 (63/165) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.589 ( -4.597 4.597 7.994) 10.304 3.722 ( -15.661 15.661 8.472) 23.713 7.279 ( 12.714 -12.714 -15.612) 23.813 7.879 ( 1.377 -1.377 26.067) 26.140 7.902 ( 2.572 -2.572 5.752) 6.806 8.476 ( -16.498 16.498 -19.331) 30.299 ======================= Grid point 92 (64/165) ======================= q-point: ( 0.41 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.824 ( -9.170 9.170 5.945) 14.266 4.302 ( -26.499 26.499 7.561) 38.230 6.721 ( 11.445 -11.445 -25.863) 30.510 7.875 ( 5.280 -5.280 5.039) 9.009 8.215 ( -3.118 3.118 23.590) 23.999 8.642 ( -12.621 12.621 -12.315) 21.684 ======================= Grid point 93 (65/165) ======================= q-point: ( 0.47 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.139 ( -13.097 13.097 4.858) 19.148 5.047 ( -30.115 30.115 7.479) 43.241 6.236 ( 5.738 -5.738 -23.104) 24.488 7.772 ( 8.391 -8.391 4.008) 12.525 8.514 ( -4.219 4.219 13.565) 14.819 8.749 ( -7.382 7.382 -9.073) 13.832 ======================= Grid point 94 (66/165) ======================= q-point: ( 0.53 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.518 ( -15.500 15.500 4.031) 22.288 5.582 ( -5.310 5.310 -7.723) 10.773 6.164 ( -22.748 22.748 -1.294) 32.196 7.581 ( 11.939 -11.939 2.745) 17.106 8.695 ( -6.697 6.697 -5.542) 10.973 8.777 ( 0.523 -0.523 1.962) 2.097 ======================= Grid point 95 (67/165) ======================= q-point: ( 0.59 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.918 ( -15.820 15.820 2.924) 22.562 5.405 ( 4.790 -4.790 -10.730) 12.689 6.922 ( -31.878 31.878 10.584) 46.309 7.291 ( 15.630 -15.630 1.455) 22.152 8.659 ( -1.545 1.545 -13.574) 13.749 8.800 ( 1.539 -1.539 2.716) 3.480 ======================= Grid point 96 (68/165) ======================= q-point: (-0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.189 ( 6.326 -6.326 -4.971) 10.235 5.286 ( -14.090 14.090 1.483) 19.981 6.908 ( 18.874 -18.874 0.414) 26.694 7.752 ( -27.508 27.508 13.957) 41.331 8.508 ( 3.552 -3.552 -6.722) 8.392 8.734 ( 1.270 -1.270 -8.721) 8.904 ======================= Grid point 97 (69/165) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.995 ( 8.547 -8.547 -0.000) 12.087 5.576 ( -10.265 10.265 0.000) 14.518 6.458 ( 20.371 -20.371 -0.000) 28.808 8.157 ( 5.637 -5.637 -0.000) 7.972 8.515 ( 7.661 -7.661 -0.000) 10.834 8.708 ( -25.571 25.571 0.000) 36.163 ======================= Grid point 108 (70/165) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( -0.000 0.000 5.034) 5.034 3.609 ( -0.000 0.000 5.034) 5.034 7.110 ( 0.000 -0.000 -41.923) 41.923 7.992 ( -0.000 0.000 5.038) 5.038 7.992 ( -0.000 0.000 5.038) 5.038 8.377 ( -0.000 0.000 23.295) 23.295 ======================= Grid point 109 (71/165) ======================= q-point: ( 0.41 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.711 ( -5.069 5.069 3.196) 7.849 3.853 ( -16.925 16.925 3.511) 24.192 6.544 ( 5.559 -5.559 -39.321) 40.099 8.016 ( 2.554 -2.554 4.199) 5.539 8.138 ( -7.598 7.598 1.129) 10.805 8.648 ( 0.050 -0.050 21.651) 21.651 ======================= Grid point 110 (72/165) ======================= q-point: ( 0.47 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.915 ( -10.029 10.029 2.421) 14.389 4.423 ( -28.754 28.754 3.607) 40.824 6.034 ( 3.824 -3.824 -30.609) 31.083 7.969 ( 5.355 -5.355 3.195) 8.219 8.313 ( -8.432 8.432 -3.264) 12.363 8.847 ( 1.537 -1.537 16.426) 16.569 ======================= Grid point 111 (73/165) ======================= q-point: ( 0.53 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.215 ( -13.921 13.921 2.004) 19.789 5.176 ( -30.159 30.159 4.716) 42.911 5.703 ( -2.908 2.908 -21.144) 21.540 7.842 ( 8.598 -8.598 2.060) 12.333 8.437 ( -6.675 6.675 -5.310) 10.830 8.947 ( 3.105 -3.105 10.304) 11.200 ======================= Grid point 112 (74/165) ======================= q-point: ( 0.59 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.577 ( -15.963 15.963 1.258) 22.610 5.385 ( 2.285 -2.285 -6.146) 6.943 6.159 ( -37.967 37.967 -0.007) 53.693 7.622 ( 12.230 -12.230 0.926) 17.320 8.496 ( -3.486 3.486 -4.417) 6.618 8.939 ( 4.726 -4.726 4.122) 7.852 ======================= Grid point 113 (75/165) ======================= q-point: (-0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.951 ( -15.926 15.926 0.000) 22.523 5.274 ( 4.058 -4.058 -0.000) 5.739 7.036 ( -37.581 37.581 0.000) 53.148 7.308 ( 15.879 -15.879 -0.000) 22.456 8.504 ( 0.247 -0.247 -0.000) 0.350 8.834 ( 6.205 -6.205 -0.000) 8.776 ======================= Grid point 126 (76/165) ======================= q-point: ( 0.41 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.677 ( -0.000 0.000 1.454) 1.454 3.677 ( -0.000 0.000 1.454) 1.454 6.146 ( 0.000 -0.000 -37.912) 37.912 8.087 ( -0.000 0.000 3.245) 3.245 8.087 ( -0.000 0.000 3.245) 3.245 8.885 ( -0.000 0.000 18.267) 18.267 ======================= Grid point 127 (77/165) ======================= q-point: ( 0.47 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.753 ( -5.574 5.574 0.798) 7.922 3.900 ( -17.998 17.998 1.037) 25.474 5.753 ( 1.230 -1.230 -26.953) 27.009 8.089 ( 2.570 -2.570 2.199) 4.248 8.164 ( -3.926 3.926 1.080) 5.656 9.047 ( 1.163 -1.163 12.252) 12.362 ======================= Grid point 128 (78/165) ======================= q-point: ( 0.53 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.947 ( -10.653 10.653 0.580) 15.077 4.480 ( -30.763 30.763 1.430) 43.528 5.497 ( 0.908 -0.908 -13.639) 13.699 8.018 ( 5.415 -5.415 1.090) 7.734 8.272 ( -5.147 5.147 -0.688) 7.311 9.108 ( 2.564 -2.564 5.909) 6.933 ======================= Grid point 129 (79/165) ======================= q-point: (-0.41 -0.59 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.237 ( -14.268 14.268 0.000) 20.178 5.280 ( -37.538 37.538 0.000) 53.087 5.393 ( 1.481 -1.481 -0.000) 2.095 7.865 ( 8.675 -8.675 -0.000) 12.268 8.380 ( -4.798 4.798 0.000) 6.786 9.066 ( 3.945 -3.945 -0.000) 5.580 ======================= Grid point 145 (80/165) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.693 ( -0.000 0.000 0.175) 0.175 3.693 ( -0.000 0.000 0.175) 0.175 5.520 ( 0.000 -0.000 -14.993) 14.993 8.137 ( -0.000 0.000 1.116) 1.116 8.137 ( -0.000 0.000 1.116) 1.116 9.167 ( -0.000 0.000 6.281) 6.281 ======================= Grid point 146 (81/165) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.760 ( -5.785 5.785 0.000) 8.182 3.911 ( -18.515 18.515 0.000) 26.184 5.431 ( 0.330 -0.330 -0.000) 0.467 8.114 ( 2.580 -2.580 -0.000) 3.649 8.178 ( -2.927 2.927 0.000) 4.140 9.187 ( 1.344 -1.344 -0.000) 1.900 ======================= Grid point 330 (82/165) ======================= q-point: ( 0.18 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -0.000 19.526 31.718) 37.247 2.151 ( -0.000 25.058 31.449) 40.212 3.674 ( -0.000 26.163 61.638) 66.960 7.148 ( 0.000 -19.767 2.210) 19.890 7.484 ( -0.000 2.499 4.487) 5.136 11.425 ( 0.000 3.620 -23.400) 23.678 ======================= Grid point 331 (83/165) ======================= q-point: ( 0.24 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -4.204 21.699 25.973) 34.104 2.843 ( -8.328 25.572 29.538) 39.947 4.713 ( -12.281 28.142 53.115) 61.351 6.937 ( -0.417 -19.819 0.544) 19.831 7.508 ( 11.242 3.637 5.504) 13.035 11.211 ( -5.155 1.619 -24.684) 25.268 ======================= Grid point 332 (84/165) ======================= q-point: ( 0.29 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -7.265 21.938 20.391) 30.820 3.563 ( -10.034 23.123 29.482) 38.788 5.770 ( -19.870 28.029 43.756) 55.633 6.730 ( -1.119 -17.115 -1.590) 17.225 7.449 ( 18.028 3.817 6.156) 19.429 11.020 ( -8.758 -0.368 -24.103) 25.647 ======================= Grid point 333 (85/165) ======================= q-point: ( 0.35 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.786 ( -10.338 21.293 16.087) 28.619 4.255 ( -9.223 19.824 29.920) 37.058 6.536 ( -1.243 -13.844 -4.146) 14.505 6.772 ( -23.288 25.995 34.414) 49.015 7.328 ( 21.727 2.617 5.951) 22.679 10.853 ( -10.857 -1.824 -22.864) 25.376 ======================= Grid point 334 (86/165) ======================= q-point: ( 0.41 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.318 ( -12.835 20.205 12.868) 27.176 4.894 ( -7.231 15.630 30.228) 34.790 6.342 ( -0.469 -10.901 -7.188) 13.066 7.142 ( 23.536 -0.311 4.618) 23.986 7.653 ( -22.376 22.166 25.144) 40.302 10.703 ( -11.982 -2.844 -21.853) 25.084 ======================= Grid point 335 (87/165) ======================= q-point: ( 0.47 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.821 ( -13.493 18.638 10.119) 25.137 5.437 ( -3.518 7.766 28.591) 29.835 6.145 ( 0.114 -5.935 -8.928) 10.722 6.883 ( 24.537 -4.068 2.366) 24.984 8.333 ( -17.404 15.631 15.654) 28.148 10.565 ( -13.182 -3.154 -21.205) 25.167 ======================= Grid point 336 (88/165) ======================= q-point: ( 0.53 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.258 ( -10.648 15.352 6.445) 19.764 5.619 ( 4.742 -11.165 4.100) 12.805 6.177 ( -3.109 9.608 12.434) 16.018 6.551 ( 23.611 -8.029 0.192) 24.939 8.723 ( -7.594 5.929 4.812) 10.769 10.466 ( -15.974 -1.608 -19.614) 25.347 ======================= Grid point 348 (89/165) ======================= q-point: ( 0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( -0.000 15.301 26.340) 30.462 2.821 ( -0.000 22.042 26.900) 34.778 5.055 ( -0.000 14.574 58.795) 60.574 7.236 ( 0.000 -24.250 4.841) 24.729 7.605 ( -0.000 2.658 5.979) 6.543 10.755 ( 0.000 10.673 -34.924) 36.518 ======================= Grid point 349 (90/165) ======================= q-point: ( 0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( -0.757 18.597 20.836) 27.938 3.466 ( -11.723 25.516 24.783) 37.453 5.901 ( -7.748 16.573 50.343) 53.564 6.988 ( 1.146 -25.151 2.987) 25.354 7.647 ( 11.049 3.750 6.515) 13.364 10.524 ( -7.887 10.168 -34.908) 37.204 ======================= Grid point 350 (91/165) ======================= q-point: ( 0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.651 ( -4.490 19.794 16.053) 25.878 4.190 ( -14.517 24.721 25.049) 38.070 6.692 ( -4.673 -5.773 12.437) 14.486 6.761 ( -7.018 1.725 27.529) 28.462 7.595 ( 18.024 3.350 6.471) 19.441 10.362 ( -13.051 7.545 -32.875) 36.167 ======================= Grid point 351 (92/165) ======================= q-point: ( 0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.113 ( -8.561 19.876 12.595) 25.040 4.909 ( -13.725 21.321 26.807) 36.900 6.444 ( 2.473 -16.982 -4.813) 17.823 7.458 ( 19.528 1.195 7.422) 20.925 7.511 ( -14.077 16.734 28.103) 35.608 10.234 ( -15.245 4.694 -30.695) 34.592 ======================= Grid point 352 (93/165) ======================= q-point: ( 0.47 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.579 ( -11.619 19.005 10.071) 24.446 5.583 ( -11.123 15.806 29.473) 35.245 6.158 ( 3.675 -13.179 -9.388) 16.593 7.242 ( 24.171 -2.999 4.055) 24.692 8.157 ( -16.025 14.606 19.119) 28.908 10.110 ( -15.782 2.519 -29.431) 33.490 ======================= Grid point 353 (94/165) ======================= q-point: ( 0.53 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.024 ( -12.362 16.732 7.716) 22.188 5.825 ( 6.207 -14.337 -8.259) 17.672 6.199 ( -8.628 12.694 26.448) 30.579 6.938 ( 25.312 -7.055 2.621) 26.407 8.606 ( -10.461 8.636 8.273) 15.889 9.990 ( -17.183 2.413 -28.452) 33.326 ======================= Grid point 354 (95/165) ======================= q-point: (-0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.327 ( -3.664 -3.000 -2.935) 5.572 5.541 ( 2.552 3.611 -3.304) 5.520 6.478 ( 15.725 -12.159 1.600) 19.942 6.790 ( 3.594 6.561 28.072) 29.052 8.729 ( 0.836 -1.874 -4.336) 4.797 9.947 ( -21.530 5.961 -24.826) 33.398 ======================= Grid point 355 (96/165) ======================= q-point: (-0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.999 ( 8.661 -17.256 -10.996) 22.219 5.693 ( 9.017 8.235 2.158) 12.401 6.109 ( 8.430 -11.668 -2.880) 14.680 7.188 ( 0.982 2.544 30.910) 31.030 8.461 ( 11.973 -11.512 -14.563) 22.090 10.041 ( -24.406 8.493 -20.742) 33.137 ======================= Grid point 356 (97/165) ======================= q-point: (-0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.567 ( 11.591 -18.936 -8.207) 23.670 5.348 ( 27.429 -16.981 -4.082) 32.517 6.142 ( -7.000 8.766 -0.269) 11.221 7.498 ( 4.102 -2.027 27.350) 27.730 7.914 ( 21.106 -17.635 -17.378) 32.534 10.197 ( -25.285 7.963 -18.283) 32.202 ======================= Grid point 357 (98/165) ======================= q-point: (-0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( 14.726 -20.403 -4.264) 25.521 4.744 ( 26.958 -23.799 -5.650) 36.401 6.324 ( -4.206 12.616 -0.774) 13.321 7.184 ( 30.508 -21.070 -16.218) 40.469 7.699 ( 6.054 -5.491 21.919) 23.393 10.382 ( -26.059 6.100 -14.334) 30.360 ======================= Grid point 358 (99/165) ======================= q-point: (-0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.666 ( 18.798 -21.457 -1.255) 28.554 4.086 ( 26.158 -27.830 -4.800) 38.494 6.372 ( 39.173 -24.198 -9.921) 47.101 6.510 ( -1.508 15.680 -0.756) 15.770 7.758 ( 6.686 -5.857 12.275) 15.156 10.609 ( -26.632 3.515 -7.707) 27.947 ======================= Grid point 359 (100/165) ======================= q-point: (-0.12 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 23.303 -21.967 -0.000) 32.025 3.429 ( 26.527 -29.242 -0.000) 39.481 5.530 ( 47.363 -26.582 -0.000) 54.313 6.713 ( -0.293 18.789 0.000) 18.792 7.692 ( 6.242 -4.983 -0.000) 7.987 10.891 ( -26.382 0.684 0.000) 26.391 ======================= Grid point 366 (101/165) ======================= q-point: ( 0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -0.000 13.322 18.568) 22.853 3.355 ( -0.000 22.149 19.965) 29.819 6.305 ( -0.000 7.982 50.472) 51.100 7.343 ( 0.000 -26.706 4.090) 27.017 7.749 ( -0.000 2.851 6.626) 7.213 9.874 ( 0.000 16.844 -41.670) 44.946 ======================= Grid point 367 (102/165) ======================= q-point: ( 0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.593 ( 0.236 16.876 14.164) 22.034 3.954 ( -14.346 28.018 18.035) 36.278 6.896 ( -2.212 -2.856 22.858) 23.142 7.096 ( 0.464 -15.472 19.274) 24.720 7.796 ( 11.267 3.828 6.488) 13.553 9.675 ( -10.891 16.080 -38.378) 43.012 ======================= Grid point 368 (103/165) ======================= q-point: ( 0.41 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.957 ( -4.210 18.457 10.876) 21.833 4.683 ( -19.148 29.227 18.163) 39.380 6.646 ( 3.629 -21.465 -6.063) 22.598 7.594 ( -7.174 8.378 33.515) 35.284 7.735 ( 17.871 2.534 6.099) 19.052 9.584 ( -16.434 11.601 -34.034) 39.534 ======================= Grid point 369 (104/165) ======================= q-point: ( 0.47 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.355 ( -8.894 18.762 8.713) 22.518 5.435 ( -19.090 26.733 18.512) 37.707 6.297 ( 3.994 -17.267 -7.973) 19.434 7.573 ( 21.486 -0.822 4.011) 21.873 8.118 ( -9.323 8.436 23.569) 26.712 9.515 ( -17.000 7.216 -31.060) 36.136 ======================= Grid point 370 (105/165) ======================= q-point: ( 0.53 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.774 ( -12.019 17.713 7.070) 22.543 5.853 ( 2.219 -3.510 -12.568) 13.236 6.255 ( -14.181 9.866 24.295) 29.811 7.319 ( 23.437 -5.155 2.542) 24.132 8.516 ( -8.563 6.714 12.447) 16.532 9.421 ( -15.789 4.511 -29.766) 33.995 ======================= Grid point 371 (106/165) ======================= q-point: ( 0.59 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.168 ( -12.122 13.331 4.795) 18.645 5.544 ( 6.253 -8.016 -13.148) 16.620 6.776 ( -1.446 -4.543 15.457) 16.175 7.072 ( 12.737 4.252 14.741) 19.940 8.701 ( -1.662 0.387 -0.068) 1.708 9.335 ( -18.182 6.527 -27.441) 33.559 ======================= Grid point 372 (107/165) ======================= q-point: (-0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.142 ( 5.799 -13.426 -9.375) 17.372 5.562 ( -6.751 14.818 2.413) 16.461 6.462 ( 19.616 -19.324 -1.560) 27.580 7.499 ( -3.442 6.293 31.661) 32.463 8.542 ( 8.552 -8.087 -10.906) 16.046 9.388 ( -23.300 11.200 -23.848) 35.172 ======================= Grid point 373 (108/165) ======================= q-point: (-0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.803 ( 9.082 -15.343 -5.721) 18.725 5.721 ( 11.775 -0.313 0.319) 11.784 6.053 ( 3.837 -10.398 -1.852) 11.237 7.870 ( 3.819 -1.557 24.999) 25.337 8.145 ( 15.672 -13.134 -8.949) 22.320 9.552 ( -26.975 12.730 -21.356) 36.685 ======================= Grid point 374 (109/165) ======================= q-point: (-0.24 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.458 ( 12.015 -17.132 -1.826) 21.005 5.269 ( 24.173 -24.712 -2.252) 34.642 6.137 ( -5.706 9.674 -0.130) 11.232 7.576 ( 25.609 -15.948 -7.860) 31.176 8.062 ( 6.624 -7.112 15.646) 18.419 9.816 ( -28.994 11.298 -11.988) 33.346 ======================= Grid point 375 (110/165) ======================= q-point: (-0.18 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.088 ( 15.585 -19.145 -0.000) 24.687 4.670 ( 24.347 -28.706 -0.000) 37.640 6.315 ( -3.274 12.845 0.000) 13.255 6.985 ( 33.350 -20.174 -0.000) 38.977 7.986 ( 7.336 -7.104 -0.000) 10.212 10.185 ( -28.377 7.464 0.000) 29.342 ======================= Grid point 384 (111/165) ======================= q-point: ( 0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.577 ( -0.000 12.394 10.896) 16.503 3.725 ( -0.000 24.317 12.721) 27.444 7.179 ( 0.000 -12.636 10.605) 16.497 7.510 ( -0.000 -12.372 23.678) 26.715 7.898 ( -0.000 3.044 6.306) 7.003 8.946 ( 0.000 21.930 -36.895) 42.921 ======================= Grid point 385 (112/165) ======================= q-point: ( 0.41 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.841 ( -0.568 16.110 7.905) 17.954 4.286 ( -15.721 31.838 11.332) 37.272 6.835 ( 3.517 -22.585 -13.744) 26.671 7.864 ( 0.789 2.355 27.249) 27.362 7.945 ( 8.924 3.505 10.628) 14.313 8.883 ( -13.231 15.914 -28.331) 35.085 ======================= Grid point 386 (113/165) ======================= q-point: ( 0.47 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.148 ( -5.580 17.923 6.171) 19.760 5.012 ( -21.996 33.808 10.936) 41.790 6.396 ( 3.201 -15.884 -16.427) 23.074 7.831 ( 16.882 0.841 3.228) 17.208 8.274 ( -3.270 2.601 24.649) 25.000 8.908 ( -15.894 9.221 -23.206) 29.600 ======================= Grid point 387 (114/165) ======================= q-point: ( 0.53 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.511 ( -10.331 18.271 5.140) 21.610 5.662 ( -10.856 16.633 -1.088) 19.892 6.152 ( -11.034 3.872 -2.021) 11.867 7.634 ( 18.927 -4.110 1.305) 19.412 8.568 ( -3.413 1.612 15.716) 16.163 8.902 ( -12.868 4.826 -21.117) 25.195 ======================= Grid point 388 (115/165) ======================= q-point: ( 0.59 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.900 ( -12.918 17.009 4.174) 21.763 5.533 ( 4.089 -6.458 -13.779) 15.757 6.738 ( -24.713 21.279 16.769) 36.670 7.349 ( 19.125 -7.125 0.021) 20.409 8.721 ( 0.111 -2.000 4.876) 5.271 8.840 ( -10.548 3.873 -18.901) 21.989 ======================= Grid point 389 (116/165) ======================= q-point: (-0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.207 ( -2.368 -3.171 -3.293) 5.148 5.324 ( -4.933 9.903 -3.201) 11.517 6.887 ( 16.640 -18.747 0.469) 25.071 7.559 ( -18.031 20.971 20.736) 34.567 8.596 ( 5.009 -5.692 -8.492) 11.384 8.841 ( -10.131 4.420 -14.411) 18.162 ======================= Grid point 390 (117/165) ======================= q-point: (-0.29 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.988 ( 6.297 -11.448 -3.578) 13.547 5.603 ( -8.403 13.834 0.939) 16.213 6.428 ( 18.449 -23.560 -1.017) 29.941 8.132 ( -0.902 5.074 17.244) 17.998 8.372 ( 6.677 -7.883 4.047) 11.095 8.855 ( -20.910 11.694 -23.398) 33.488 ======================= Grid point 391 (118/165) ======================= q-point: (-0.24 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.741 ( 8.907 -13.896 -0.000) 16.506 5.720 ( 12.643 -5.843 -0.000) 13.928 6.031 ( 1.484 -8.615 -0.000) 8.742 7.944 ( 19.506 -10.964 -0.000) 22.376 8.332 ( 7.326 -8.233 -0.000) 11.020 9.223 ( -32.158 17.296 0.000) 36.514 ======================= Grid point 402 (119/165) ======================= q-point: ( 0.41 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.752 ( -0.000 12.024 4.931) 12.996 3.943 ( -0.000 27.341 6.751) 28.162 6.859 ( 0.000 -17.822 -29.842) 34.758 8.029 ( -0.000 3.205 5.108) 6.030 8.110 ( -0.000 6.077 11.018) 12.582 8.465 ( -0.000 7.702 4.810) 9.081 ======================= Grid point 403 (120/165) ======================= q-point: ( 0.47 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.965 ( -2.232 15.865 3.373) 16.373 4.480 ( -16.171 35.619 6.147) 39.598 6.333 ( 2.302 -11.781 -28.518) 30.941 8.013 ( 12.254 1.843 2.371) 12.617 8.321 ( -11.987 7.450 -1.854) 14.235 8.645 ( -1.637 -0.210 14.623) 14.716 ======================= Grid point 404 (121/165) ======================= q-point: ( 0.53 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.247 ( -7.498 17.832 2.801) 19.546 5.193 ( -22.001 35.027 5.554) 41.735 5.932 ( -1.614 -3.588 -22.317) 22.661 7.873 ( 13.530 -3.552 0.588) 14.001 8.483 ( -11.324 6.231 -7.029) 14.713 8.795 ( 0.674 -3.026 13.426) 13.779 ======================= Grid point 405 (122/165) ======================= q-point: ( 0.59 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.594 ( -11.761 18.257 2.348) 21.844 5.472 ( 1.040 -2.276 -10.584) 10.876 6.179 ( -30.409 34.570 1.728) 46.074 7.639 ( 14.592 -9.515 -0.418) 17.425 8.556 ( -6.631 3.721 -8.104) 11.113 8.857 ( 2.402 -4.642 7.972) 9.533 ======================= Grid point 406 (123/165) ======================= q-point: (-0.35 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.966 ( -13.463 17.328 1.594) 22.001 5.291 ( 2.777 -5.955 -6.243) 9.064 6.990 ( -31.824 29.698 5.354) 43.857 7.330 ( 13.622 -10.374 -0.983) 17.151 8.539 ( -0.528 0.366 -5.755) 5.791 8.813 ( 4.016 -6.201 1.521) 7.543 ======================= Grid point 407 (124/165) ======================= q-point: (-0.29 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.136 ( 4.088 -8.383 -0.000) 9.326 5.316 ( -12.450 15.930 0.000) 20.218 6.886 ( 17.049 -21.156 -0.000) 27.170 7.832 ( -31.760 30.605 0.000) 44.106 8.465 ( 3.133 -2.797 -0.000) 4.200 8.672 ( 6.057 -7.897 -0.000) 9.952 ======================= Grid point 420 (125/165) ======================= q-point: ( 0.47 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.820 ( -0.000 11.943 1.451) 12.031 4.048 ( -0.000 30.260 2.931) 30.402 6.080 ( 0.000 -5.407 -33.574) 34.007 8.118 ( -0.000 2.160 -0.815) 2.308 8.125 ( -0.000 3.314 3.287) 4.668 8.865 ( -0.000 -1.811 17.507) 17.600 ======================= Grid point 421 (126/165) ======================= q-point: ( 0.53 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.010 ( -3.763 15.850 0.964) 16.319 4.582 ( -16.539 38.743 3.114) 42.240 5.701 ( 0.429 -3.155 -23.389) 23.605 8.035 ( 8.082 -2.740 0.080) 8.535 8.265 ( -7.775 4.885 -0.703) 9.209 8.995 ( 1.067 -3.407 11.475) 12.018 ======================= Grid point 422 (127/165) ======================= q-point: ( 0.59 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.286 ( -8.829 17.913 0.762) 19.986 5.299 ( -18.938 29.786 4.967) 35.644 5.498 ( -7.956 9.486 -13.962) 18.660 7.874 ( 9.767 -7.798 -0.120) 12.499 8.385 ( -5.893 4.836 -1.705) 7.811 9.022 ( 2.473 -4.953 5.250) 7.630 ======================= Grid point 423 (128/165) ======================= q-point: (-0.35 -0.59 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.621 ( -12.330 18.417 0.000) 22.164 5.333 ( 1.409 -4.103 -0.000) 4.338 6.196 ( -33.853 40.791 0.000) 53.009 7.633 ( 12.532 -12.241 -0.000) 17.518 8.471 ( -3.021 3.243 0.000) 4.432 8.949 ( 3.902 -6.290 -0.000) 7.402 ======================= Grid point 439 (129/165) ======================= q-point: ( 0.53 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.835 ( 0.000 11.959 0.185) 11.960 4.090 ( -0.000 32.355 0.865) 32.366 5.508 ( -0.000 -1.181 -14.117) 14.167 8.114 ( 0.000 -2.237 0.103) 2.240 8.176 ( -0.000 3.368 1.130) 3.553 9.137 ( -0.000 -2.591 6.116) 6.642 ======================= Grid point 440 (130/165) ======================= q-point: (-0.41 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.020 ( -4.377 15.873 0.000) 16.465 4.621 ( -17.167 40.746 0.000) 44.215 5.412 ( 0.304 -1.540 -0.000) 1.570 8.034 ( 5.784 -5.020 -0.000) 7.658 8.263 ( -4.802 4.623 0.000) 6.666 9.127 ( 1.338 -3.965 -0.000) 4.184 ======================= Grid point 661 (131/165) ======================= q-point: ( 0.35 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.635 ( -0.000 19.762 17.025) 26.084 3.983 ( -0.000 30.754 21.964) 37.792 6.565 ( -0.000 13.457 39.858) 42.069 6.743 ( 0.000 -21.997 4.814) 22.517 7.843 ( -0.000 5.342 6.913) 8.737 10.179 ( 0.000 7.798 -35.356) 36.206 ======================= Grid point 662 (132/165) ======================= q-point: ( 0.41 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.028 ( -0.084 20.082 12.929) 23.885 4.635 ( -8.326 30.223 21.839) 38.206 6.469 ( 0.274 -19.447 -2.692) 19.635 7.235 ( -6.478 13.314 35.642) 38.595 7.910 ( 13.434 6.029 6.544) 16.114 9.906 ( -10.305 3.421 -34.099) 35.785 ======================= Grid point 663 (133/165) ======================= q-point: ( 0.47 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.401 ( -3.812 19.489 9.826) 22.156 5.324 ( -10.551 26.069 23.482) 36.638 6.209 ( 1.106 -15.959 -6.638) 17.319 7.801 ( 11.876 4.703 13.299) 18.440 7.850 ( 1.036 11.536 17.039) 20.603 9.711 ( -17.820 -0.748 -31.707) 36.379 ======================= Grid point 664 (134/165) ======================= q-point: ( 0.53 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.782 ( -8.171 17.948 7.548) 21.116 5.909 ( 0.661 -14.763 0.708) 14.795 5.997 ( -7.802 20.920 14.553) 26.651 7.568 ( 28.868 -0.679 1.728) 28.928 8.331 ( -12.221 9.908 15.375) 21.998 9.561 ( -20.291 -3.177 -29.318) 35.796 ======================= Grid point 665 (135/165) ======================= q-point: ( 0.59 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.146 ( -9.690 13.713 4.359) 17.348 5.614 ( 2.774 -12.615 -9.618) 16.104 6.547 ( -4.842 12.502 22.252) 25.979 7.214 ( 27.457 -5.212 2.141) 28.029 8.652 ( -7.272 4.583 4.676) 9.785 9.442 ( -21.949 -2.357 -26.798) 34.720 ======================= Grid point 679 (136/165) ======================= q-point: ( 0.41 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.943 ( -0.000 18.623 10.186) 21.227 4.418 ( -0.000 34.171 16.263) 37.844 6.680 ( 0.000 -23.644 -5.165) 24.202 7.510 ( -0.000 6.146 36.462) 36.976 7.998 ( -0.000 5.693 6.564) 8.689 9.345 ( 0.000 11.880 -36.304) 38.199 ======================= Grid point 680 (137/165) ======================= q-point: ( 0.47 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.256 ( -0.706 19.181 7.318) 20.541 5.065 ( -10.759 34.818 15.752) 39.701 6.346 ( 0.835 -19.725 -8.827) 21.626 7.964 ( -2.417 5.940 26.706) 27.465 8.046 ( 14.833 5.332 6.289) 16.970 9.130 ( -13.661 5.144 -32.207) 35.361 ======================= Grid point 681 (138/165) ======================= q-point: ( 0.53 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.575 ( -5.078 18.562 5.635) 20.052 5.744 ( -11.104 27.257 8.754) 30.706 6.048 ( -2.444 -12.189 -3.218) 12.841 7.875 ( 24.508 1.971 -0.365) 24.590 8.346 ( -5.650 3.870 19.169) 20.356 9.024 ( -18.872 0.849 -26.342) 32.416 ======================= Grid point 682 (139/165) ======================= q-point: ( 0.59 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.916 ( -9.238 16.481 4.457) 19.412 5.642 ( 2.752 -10.263 -14.007) 17.582 6.516 ( -15.138 19.569 20.859) 32.361 7.553 ( 23.749 -4.180 -3.638) 24.387 8.608 ( -5.402 2.069 8.984) 10.686 8.951 ( -15.867 -0.283 -22.212) 27.298 ======================= Grid point 683 (140/165) ======================= q-point: (-0.35 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.179 ( -3.610 -0.404 -2.353) 4.328 5.411 ( -4.173 3.404 -5.827) 7.934 6.864 ( 11.326 -9.340 3.127) 15.010 7.398 ( -2.256 9.122 15.348) 17.996 8.664 ( 2.204 -2.740 -3.948) 5.287 8.912 ( -16.913 2.653 -17.608) 24.558 ======================= Grid point 684 (141/165) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.956 ( 4.722 -14.551 -6.107) 16.472 5.658 ( -10.547 15.102 1.148) 18.456 6.407 ( 20.108 -23.788 -6.174) 31.754 7.855 ( -6.453 5.527 27.685) 28.959 8.456 ( 11.152 -5.882 -8.000) 14.932 8.963 ( -21.833 5.294 -20.805) 30.620 ======================= Grid point 685 (142/165) ======================= q-point: (-0.24 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.669 ( 6.715 -16.529 -2.057) 17.959 5.792 ( 21.464 -24.106 -5.037) 32.667 5.963 ( -9.999 9.813 0.457) 14.018 8.103 ( 19.532 -5.181 -1.196) 20.243 8.189 ( 4.490 -7.437 16.927) 19.026 9.104 ( -31.610 7.242 -17.339) 36.773 ======================= Grid point 686 (143/165) ======================= q-point: (-0.18 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.372 ( 9.469 -18.208 -0.000) 20.523 5.184 ( 20.628 -31.682 -0.000) 37.806 6.220 ( -5.915 16.323 0.000) 17.362 7.700 ( 28.976 -10.004 -0.000) 30.654 8.151 ( 6.933 -7.541 -0.000) 10.243 9.453 ( -34.844 2.669 0.000) 34.946 ======================= Grid point 697 (144/165) ======================= q-point: ( 0.47 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.108 ( -0.000 18.137 4.697) 18.735 4.720 ( -0.000 38.254 10.368) 39.634 6.431 ( 0.000 -18.659 -17.469) 25.560 8.135 ( -0.000 5.978 5.300) 7.989 8.205 ( -0.000 3.021 21.120) 21.335 8.650 ( 0.000 6.266 -19.635) 20.611 ======================= Grid point 698 (145/165) ======================= q-point: ( 0.53 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.371 ( -2.284 18.752 3.185) 19.158 5.340 ( -10.913 37.074 8.297) 39.527 6.055 ( -0.766 -11.526 -16.247) 19.935 8.074 ( 19.114 2.728 -3.039) 19.546 8.451 ( -10.708 3.994 3.080) 11.836 8.626 ( -7.225 -1.804 1.323) 7.564 ======================= Grid point 699 (146/165) ======================= q-point: ( 0.59 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.667 ( -7.043 18.083 2.692) 19.592 5.590 ( 1.108 -4.157 -13.600) 14.265 6.197 ( -19.873 29.203 8.428) 36.315 7.776 ( 17.635 -5.930 -7.500) 20.060 8.593 ( -11.064 3.544 -7.690) 13.933 8.715 ( -0.689 -3.744 9.699) 10.420 ======================= Grid point 700 (147/165) ======================= q-point: ( 0.65 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.993 ( -10.451 15.575 2.576) 18.933 5.341 ( 1.563 -7.719 -11.247) 13.731 6.891 ( -19.961 22.793 11.511) 32.411 7.410 ( 11.132 -8.597 -7.439) 15.911 8.611 ( -2.954 1.432 -7.722) 8.391 8.749 ( 0.361 -4.533 3.446) 5.706 ======================= Grid point 701 (148/165) ======================= q-point: (-0.29 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.084 ( 2.328 -10.684 -3.383) 11.446 5.361 ( -11.948 15.385 -0.323) 19.482 6.833 ( 16.231 -22.579 -2.331) 27.905 7.733 ( -27.584 23.136 9.907) 37.340 8.524 ( 5.766 -1.205 -4.572) 7.457 8.673 ( 0.984 -5.606 -5.312) 7.785 ======================= Grid point 702 (149/165) ======================= q-point: (-0.24 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.887 ( 4.221 -13.583 -0.000) 14.223 5.670 ( -10.706 15.295 0.000) 18.670 6.325 ( 17.713 -28.503 -0.000) 33.559 8.321 ( 8.295 4.306 -0.000) 9.346 8.458 ( -28.580 10.061 0.000) 30.299 8.483 ( 5.837 -8.548 -0.000) 10.350 ======================= Grid point 715 (150/165) ======================= q-point: ( 0.53 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.174 ( 0.000 18.016 1.438) 18.073 4.899 ( -0.000 41.177 5.778) 41.580 5.925 ( -0.000 -7.562 -24.503) 25.644 8.146 ( 0.000 -0.626 -9.620) 9.641 8.234 ( -0.000 6.168 3.401) 7.044 8.803 ( -0.000 -3.597 15.614) 16.023 ======================= Grid point 716 (151/165) ======================= q-point: ( 0.59 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.415 ( -3.805 18.645 0.963) 19.053 5.425 ( -4.998 18.466 -1.683) 19.205 5.705 ( -8.457 18.043 -10.656) 22.597 7.928 ( 9.389 -7.589 -6.274) 13.605 8.388 ( -6.692 6.051 -0.426) 9.032 8.895 ( 0.844 -5.292 9.929) 11.283 ======================= Grid point 717 (152/165) ======================= q-point: ( 0.65 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.706 ( -8.607 18.160 0.880) 20.116 5.329 ( 0.837 -6.097 -7.120) 9.411 6.314 ( -23.648 39.162 2.117) 45.797 7.632 ( 10.862 -14.258 -3.622) 18.287 8.496 ( -2.779 5.060 -1.340) 5.926 8.887 ( 2.269 -6.844 3.941) 8.217 ======================= Grid point 718 (153/165) ======================= q-point: (-0.29 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.032 ( -11.804 17.146 0.000) 20.816 5.194 ( 1.370 -8.358 -0.000) 8.469 7.023 ( -22.157 25.192 0.000) 33.549 7.309 ( 5.775 -11.342 -0.000) 12.727 8.536 ( 2.001 2.785 0.000) 3.430 8.785 ( 3.824 -8.036 -0.000) 8.899 ======================= Grid point 733 (154/165) ======================= q-point: ( 0.59 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.189 ( 0.000 18.028 0.206) 18.029 4.999 ( -0.000 43.821 3.039) 43.926 5.466 ( -0.000 -2.127 -12.751) 12.927 8.016 ( 0.000 -7.021 -2.462) 7.440 8.287 ( -0.000 6.261 1.167) 6.369 9.050 ( -0.000 -5.018 5.596) 7.516 ======================= Grid point 734 (155/165) ======================= q-point: (-0.35 -0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.425 ( -4.460 18.661 0.000) 19.186 5.350 ( 0.270 -4.155 -0.000) 4.164 5.619 ( -14.395 44.579 0.000) 46.846 7.857 ( 6.156 -11.320 -0.000) 12.885 8.390 ( -3.033 6.561 0.000) 7.228 9.009 ( 1.325 -6.328 -0.000) 6.465 ======================= Grid point 991 (156/165) ======================= q-point: ( 0.53 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.526 ( 0.000 17.775 4.438) 18.320 5.580 ( -0.000 35.803 12.882) 38.050 6.034 ( -0.000 -16.089 -9.679) 18.776 8.274 ( 0.000 3.212 20.141) 20.396 8.294 ( 0.000 7.881 5.566) 9.648 8.679 ( -0.000 -4.474 -30.394) 30.721 ======================= Grid point 992 (157/165) ======================= q-point: ( 0.59 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.775 ( -3.053 16.117 2.930) 16.664 5.680 ( 0.754 -11.248 -14.309) 18.216 6.225 ( -8.050 29.478 15.946) 34.468 8.068 ( 20.120 -5.802 -16.734) 26.804 8.507 ( -3.164 0.701 12.512) 12.925 8.589 ( -15.433 0.696 -6.975) 16.950 ======================= Grid point 993 (158/165) ======================= q-point: ( 0.65 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.030 ( -6.706 12.831 2.044) 14.621 5.381 ( -0.054 -11.457 -12.482) 16.943 6.821 ( -9.435 22.047 15.255) 28.422 7.555 ( 11.630 -13.815 -17.394) 25.073 8.641 ( -4.562 -1.386 3.797) 6.095 8.666 ( -4.113 2.375 -3.633) 5.980 ======================= Grid point 1009 (159/165) ======================= q-point: ( 0.59 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.589 ( 0.000 17.650 1.409) 17.706 5.596 ( -0.000 0.855 -11.669) 11.700 5.955 ( -0.000 27.850 4.012) 28.137 8.048 ( 0.000 -8.869 -19.411) 21.341 8.398 ( -0.000 8.099 3.555) 8.845 8.707 ( -0.000 -4.618 13.289) 14.069 ======================= Grid point 1010 (160/165) ======================= q-point: ( 0.65 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.816 ( -4.351 15.992 0.981) 16.602 5.362 ( 0.371 -9.380 -12.079) 15.298 6.491 ( -10.623 35.106 7.201) 37.379 7.652 ( 6.819 -17.305 -14.239) 23.425 8.542 ( -2.232 7.358 0.958) 7.749 8.762 ( 0.343 -6.182 7.183) 9.483 ======================= Grid point 1011 (161/165) ======================= q-point: (-0.29 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.065 ( -6.497 8.519 1.622) 10.836 5.150 ( -2.521 -5.174 -6.865) 8.959 7.058 ( -6.145 13.573 4.808) 15.655 7.238 ( -3.677 -8.812 -7.556) 12.177 8.619 ( 2.668 5.654 -0.075) 6.252 8.719 ( 1.788 -7.524 1.311) 7.844 ======================= Grid point 1012 (162/165) ======================= q-point: (-0.24 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.947 ( 1.377 -13.491 -0.000) 13.561 5.381 ( -13.276 13.364 0.000) 18.838 6.687 ( 13.082 -29.306 -0.000) 32.093 7.713 ( -26.768 20.944 0.000) 33.988 8.592 ( 3.706 -8.741 -0.000) 9.494 8.609 ( 8.697 3.771 -0.000) 9.479 ======================= Grid point 1027 (163/165) ======================= q-point: ( 0.65 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.605 ( 0.000 17.649 0.221) 17.650 5.337 ( 0.000 -6.123 -7.441) 9.636 6.028 ( -0.000 41.811 1.530) 41.839 7.768 ( 0.000 -15.390 -5.685) 16.406 8.453 ( -0.000 8.203 1.217) 8.293 8.913 ( -0.000 -6.989 4.605) 8.370 ======================= Grid point 1028 (164/165) ======================= q-point: (-0.29 -0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.827 ( -5.197 16.114 0.000) 16.931 5.210 ( 0.244 -8.381 -0.000) 8.385 6.565 ( -11.682 37.621 0.000) 39.393 7.493 ( 5.120 -21.168 -0.000) 21.778 8.556 ( 0.118 7.899 0.000) 7.900 8.844 ( 1.301 -8.098 -0.000) 8.202 ======================= Grid point 1322 (165/165) ======================= q-point: ( 0.71 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.962 ( 0.000 13.491 0.230) 13.493 5.139 ( 0.000 -11.257 -6.368) 12.934 6.883 ( -0.000 32.579 3.765) 32.796 7.296 ( 0.000 -26.459 -8.915) 27.920 8.649 ( -0.000 8.830 1.264) 8.920 8.740 ( -0.000 -8.063 2.847) 8.551 =================== 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 3/29478 10.0 1339.412 1339.412 1339.412 0.000 -0.000 -0.000 3/29478 20.0 1442.040 1442.040 1442.040 0.000 -0.000 -0.000 3/29478 30.0 850.691 850.691 850.691 0.000 -0.000 -0.000 3/29478 40.0 417.505 417.505 417.505 0.000 -0.000 -0.000 3/29478 50.0 231.689 231.689 231.689 0.000 -0.000 -0.000 3/29478 60.0 150.357 150.357 150.357 0.000 -0.000 -0.000 3/29478 70.0 110.109 110.109 110.109 0.000 -0.000 -0.000 3/29478 80.0 87.547 87.547 87.547 0.000 -0.000 -0.000 3/29478 90.0 73.494 73.494 73.494 0.000 -0.000 -0.000 3/29478 100.0 63.967 63.967 63.967 0.000 -0.000 -0.000 3/29478 110.0 57.063 57.063 57.063 0.000 -0.000 -0.000 3/29478 120.0 51.791 51.791 51.791 0.000 -0.000 -0.000 3/29478 130.0 47.599 47.599 47.599 0.000 -0.000 -0.000 3/29478 140.0 44.159 44.159 44.159 0.000 -0.000 -0.000 3/29478 150.0 41.266 41.266 41.266 0.000 -0.000 -0.000 3/29478 160.0 38.785 38.785 38.785 0.000 -0.000 -0.000 3/29478 170.0 36.623 36.623 36.623 0.000 -0.000 -0.000 3/29478 180.0 34.717 34.717 34.717 0.000 -0.000 -0.000 3/29478 190.0 33.019 33.019 33.019 0.000 -0.000 -0.000 3/29478 200.0 31.492 31.492 31.492 0.000 -0.000 -0.000 3/29478 210.0 30.111 30.111 30.111 0.000 -0.000 -0.000 3/29478 220.0 28.853 28.853 28.853 0.000 -0.000 -0.000 3/29478 230.0 27.702 27.702 27.702 0.000 -0.000 -0.000 3/29478 240.0 26.643 26.643 26.643 0.000 -0.000 -0.000 3/29478 250.0 25.665 25.665 25.665 0.000 -0.000 -0.000 3/29478 260.0 24.759 24.759 24.759 0.000 -0.000 -0.000 3/29478 270.0 23.917 23.917 23.917 0.000 -0.000 -0.000 3/29478 280.0 23.131 23.131 23.131 0.000 -0.000 -0.000 3/29478 290.0 22.397 22.397 22.397 0.000 -0.000 -0.000 3/29478 300.0 21.709 21.709 21.709 0.000 -0.000 -0.000 3/29478 310.0 21.063 21.063 21.063 0.000 -0.000 -0.000 3/29478 320.0 20.454 20.454 20.454 0.000 -0.000 -0.000 3/29478 330.0 19.881 19.881 19.881 0.000 -0.000 -0.000 3/29478 340.0 19.339 19.339 19.339 0.000 -0.000 -0.000 3/29478 350.0 18.826 18.826 18.826 0.000 -0.000 -0.000 3/29478 360.0 18.340 18.340 18.340 0.000 -0.000 -0.000 3/29478 370.0 17.879 17.879 17.879 0.000 -0.000 -0.000 3/29478 380.0 17.440 17.440 17.440 0.000 -0.000 -0.000 3/29478 390.0 17.023 17.023 17.023 0.000 -0.000 -0.000 3/29478 400.0 16.625 16.625 16.625 0.000 -0.000 -0.000 3/29478 410.0 16.246 16.246 16.246 0.000 -0.000 -0.000 3/29478 420.0 15.884 15.884 15.884 0.000 -0.000 -0.000 3/29478 430.0 15.537 15.537 15.537 0.000 -0.000 -0.000 3/29478 440.0 15.206 15.206 15.206 0.000 -0.000 -0.000 3/29478 450.0 14.888 14.888 14.888 0.000 -0.000 -0.000 3/29478 460.0 14.583 14.583 14.583 0.000 -0.000 -0.000 3/29478 470.0 14.291 14.291 14.291 0.000 -0.000 -0.000 3/29478 480.0 14.010 14.010 14.010 0.000 -0.000 -0.000 3/29478 490.0 13.741 13.741 13.741 0.000 -0.000 -0.000 3/29478 500.0 13.481 13.481 13.481 0.000 -0.000 -0.000 3/29478 510.0 13.231 13.231 13.231 0.000 -0.000 -0.000 3/29478 520.0 12.990 12.990 12.990 0.000 -0.000 -0.000 3/29478 530.0 12.758 12.758 12.758 0.000 -0.000 -0.000 3/29478 540.0 12.534 12.534 12.534 0.000 -0.000 -0.000 3/29478 550.0 12.318 12.318 12.318 0.000 -0.000 -0.000 3/29478 560.0 12.109 12.109 12.109 0.000 -0.000 -0.000 3/29478 570.0 11.907 11.907 11.907 0.000 -0.000 -0.000 3/29478 580.0 11.711 11.711 11.711 0.000 -0.000 -0.000 3/29478 590.0 11.522 11.522 11.522 0.000 -0.000 -0.000 3/29478 600.0 11.339 11.339 11.339 0.000 -0.000 -0.000 3/29478 610.0 11.162 11.162 11.162 0.000 -0.000 -0.000 3/29478 620.0 10.990 10.990 10.990 0.000 -0.000 -0.000 3/29478 630.0 10.824 10.824 10.824 0.000 -0.000 -0.000 3/29478 640.0 10.662 10.662 10.662 0.000 -0.000 -0.000 3/29478 650.0 10.506 10.506 10.506 0.000 -0.000 -0.000 3/29478 660.0 10.353 10.353 10.353 0.000 -0.000 -0.000 3/29478 670.0 10.205 10.205 10.205 0.000 -0.000 -0.000 3/29478 680.0 10.062 10.062 10.062 0.000 -0.000 -0.000 3/29478 690.0 9.922 9.922 9.922 0.000 -0.000 -0.000 3/29478 700.0 9.786 9.786 9.786 0.000 -0.000 -0.000 3/29478 710.0 9.654 9.654 9.654 0.000 -0.000 -0.000 3/29478 720.0 9.525 9.525 9.525 0.000 -0.000 -0.000 3/29478 730.0 9.400 9.400 9.400 0.000 -0.000 -0.000 3/29478 740.0 9.278 9.278 9.278 0.000 -0.000 -0.000 3/29478 750.0 9.159 9.159 9.159 0.000 -0.000 -0.000 3/29478 760.0 9.043 9.043 9.043 0.000 -0.000 -0.000 3/29478 770.0 8.930 8.930 8.930 0.000 -0.000 -0.000 3/29478 780.0 8.820 8.820 8.820 0.000 -0.000 -0.000 3/29478 790.0 8.712 8.712 8.712 0.000 -0.000 -0.000 3/29478 800.0 8.607 8.607 8.607 0.000 -0.000 -0.000 3/29478 810.0 8.505 8.505 8.505 0.000 -0.000 -0.000 3/29478 820.0 8.405 8.405 8.405 0.000 -0.000 -0.000 3/29478 830.0 8.307 8.307 8.307 0.000 -0.000 -0.000 3/29478 840.0 8.212 8.212 8.212 0.000 -0.000 -0.000 3/29478 850.0 8.119 8.119 8.119 0.000 -0.000 -0.000 3/29478 860.0 8.027 8.027 8.027 0.000 -0.000 -0.000 3/29478 870.0 7.938 7.938 7.938 0.000 -0.000 -0.000 3/29478 880.0 7.851 7.851 7.851 0.000 -0.000 -0.000 3/29478 890.0 7.766 7.766 7.766 0.000 -0.000 -0.000 3/29478 900.0 7.682 7.682 7.682 0.000 -0.000 -0.000 3/29478 910.0 7.601 7.601 7.601 0.000 -0.000 -0.000 3/29478 920.0 7.521 7.521 7.521 0.000 -0.000 -0.000 3/29478 930.0 7.442 7.442 7.442 0.000 -0.000 -0.000 3/29478 940.0 7.366 7.366 7.366 0.000 -0.000 -0.000 3/29478 950.0 7.291 7.291 7.291 0.000 -0.000 -0.000 3/29478 960.0 7.217 7.217 7.217 0.000 -0.000 -0.000 3/29478 970.0 7.145 7.145 7.145 0.000 -0.000 -0.000 3/29478 980.0 7.074 7.074 7.074 0.000 -0.000 -0.000 3/29478 990.0 7.005 7.005 7.005 0.000 -0.000 -0.000 3/29478 1000.0 6.937 6.937 6.937 0.000 -0.000 -0.000 3/29478 Thermal conductivity related properties were written into "kappa-m171717.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:48:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|