----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:49]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.156151700000000 2.156151700000000 4.070942840000000 b 2.156151700000000 -2.156151700000000 4.070942840000000 c 2.156151700000000 2.156151700000000 -4.070942840000000 Atomic positions (fractional): *1 F 0.75683700000000 0.75683700000000 0.00000000000000 18.998 *2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 4 F 0.24316299999999 0.24316299999999 0.00000000000000 18.998 *5 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.312303399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.312303399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.141885680000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.25683700000000 18.998 > 1 *2 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.24316299999999 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.75683700000000 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 3 8 F 0.50000000000000 0.50000000000000 0.74316300000000 18.998 > 4 *9 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 5 10 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.624606799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.624606799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.283771359999999 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.12841850000000 18.998 > 1 2 F 0.75000000000000 0.25000000000000 0.12841850000000 18.998 > 1 3 F 0.25000000000000 0.75000000000000 0.12841850000000 18.998 > 1 4 F 0.75000000000000 0.75000000000000 0.12841850000000 18.998 > 1 5 F 0.25000000000000 0.25000000000000 0.62841850000000 18.998 > 1 6 F 0.75000000000000 0.25000000000000 0.62841850000000 18.998 > 1 7 F 0.25000000000000 0.75000000000000 0.62841850000000 18.998 > 1 8 F 0.75000000000000 0.75000000000000 0.62841850000000 18.998 > 1 *9 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 2 10 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 2 11 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 2 12 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 2 13 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 2 14 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 2 16 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 2 17 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 3 18 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 3 19 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 3 20 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 3 21 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 3 22 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 3 23 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 3 24 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 3 25 F 0.00000000000000 0.00000000000000 0.12158150000000 18.998 > 4 26 F 0.50000000000000 0.00000000000000 0.12158150000000 18.998 > 4 27 F 0.00000000000000 0.50000000000000 0.12158150000000 18.998 > 4 28 F 0.50000000000000 0.50000000000000 0.12158150000000 18.998 > 4 29 F 0.00000000000000 0.00000000000000 0.62158150000000 18.998 > 4 30 F 0.50000000000000 0.00000000000000 0.62158150000000 18.998 > 4 31 F 0.00000000000000 0.50000000000000 0.62158150000000 18.998 > 4 32 F 0.50000000000000 0.50000000000000 0.62158150000000 18.998 > 4 33 F 0.00000000000000 0.00000000000000 0.37841850000000 18.998 > 1 34 F 0.50000000000000 0.00000000000000 0.37841850000000 18.998 > 1 35 F 0.00000000000000 0.50000000000000 0.37841850000000 18.998 > 1 36 F 0.50000000000000 0.50000000000000 0.37841850000000 18.998 > 1 37 F 0.00000000000000 0.00000000000000 0.87841850000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.87841850000000 18.998 > 1 39 F 0.00000000000000 0.50000000000000 0.87841850000000 18.998 > 1 40 F 0.50000000000000 0.50000000000000 0.87841850000000 18.998 > 1 41 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 2 42 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 2 43 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 2 44 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 2 45 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 2 46 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 2 47 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 2 48 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 2 49 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 3 50 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 3 51 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 3 52 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 3 53 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 3 54 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 3 55 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 3 56 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 3 57 F 0.25000000000000 0.25000000000000 0.37158150000000 18.998 > 4 58 F 0.75000000000000 0.25000000000000 0.37158150000000 18.998 > 4 59 F 0.25000000000000 0.75000000000000 0.37158150000000 18.998 > 4 60 F 0.75000000000000 0.75000000000000 0.37158150000000 18.998 > 4 61 F 0.25000000000000 0.25000000000000 0.87158150000000 18.998 > 4 62 F 0.75000000000000 0.25000000000000 0.87158150000000 18.998 > 4 63 F 0.25000000000000 0.75000000000000 0.87158150000000 18.998 > 4 64 F 0.75000000000000 0.75000000000000 0.87158150000000 18.998 > 4 *65 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 5 66 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 5 67 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 5 68 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 5 69 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 5 70 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 5 71 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 5 72 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 5 73 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 5 74 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 5 75 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 5 76 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 5 77 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 5 78 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 5 79 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 5 80 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0390473 0.0000000 0.0000000 0.0000000 3.0390473 0.0000000 0.0000000 0.0000000 2.8459302 -------------------------- Born effective charges -------------------------- 1 F -0.6447223 0.0000000 0.0000000 0.0000000 -0.6447223 0.0000000 0.0000000 0.0000000 -0.9886547 2 F -0.6278192 0.0000000 0.0000000 0.0000000 -2.5990216 0.0000000 0.0000000 0.0000000 -0.5953467 3 F -2.5990216 0.0000000 0.0000000 0.0000000 -0.6278192 0.0000000 0.0000000 0.0000000 -0.5953467 4 F -0.6447223 0.0000000 0.0000000 0.0000000 -0.6447223 0.0000000 0.0000000 0.0000000 -0.9886547 5 Pb 4.5162853 0.0000000 0.0000000 0.0000000 4.5162853 0.0000000 0.0000000 0.0000000 3.1680029 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 190 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 58 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 31 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (190, 183), data: False |-- (5, 5), data: True |-- (6, 6), data: True |-- (31, 31), data: True |-- (58, 55), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.050 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.053 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 190 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 58 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 31 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (190, 183), data: False |-- (5, 5), data: True |-- (6, 6), data: True |-- (31, 31), data: True |-- (58, 55), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:30:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:51]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.156151700000000 2.156151700000000 4.070942840000000 b 2.156151700000000 -2.156151700000000 4.070942840000000 c 2.156151700000000 2.156151700000000 -4.070942840000000 Atomic positions (fractional): 1 F 0.75683700000000 0.75683700000000 0.00000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 4 F 0.24316299999999 0.24316299999999 0.00000000000000 18.998 5 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.624606799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.624606799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.283771359999999 Atomic positions (fractional): 1 F 0.25000000000000 0.25000000000000 0.12841850000000 18.998 > 1 2 F 0.75000000000000 0.25000000000000 0.12841850000000 18.998 > 1 3 F 0.25000000000000 0.75000000000000 0.12841850000000 18.998 > 1 4 F 0.75000000000000 0.75000000000000 0.12841850000000 18.998 > 1 5 F 0.25000000000000 0.25000000000000 0.62841850000000 18.998 > 1 6 F 0.75000000000000 0.25000000000000 0.62841850000000 18.998 > 1 7 F 0.25000000000000 0.75000000000000 0.62841850000000 18.998 > 1 8 F 0.75000000000000 0.75000000000000 0.62841850000000 18.998 > 1 9 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 9 10 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 9 11 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 9 12 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 9 13 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 9 14 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 9 15 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 9 16 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 9 17 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 17 19 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 17 20 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 17 21 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 17 22 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 17 23 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 17 25 F 0.00000000000000 0.00000000000000 0.12158150000000 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.12158150000000 18.998 > 25 27 F 0.00000000000000 0.50000000000000 0.12158150000000 18.998 > 25 28 F 0.50000000000000 0.50000000000000 0.12158150000000 18.998 > 25 29 F 0.00000000000000 0.00000000000000 0.62158150000000 18.998 > 25 30 F 0.50000000000000 0.00000000000000 0.62158150000000 18.998 > 25 31 F 0.00000000000000 0.50000000000000 0.62158150000000 18.998 > 25 32 F 0.50000000000000 0.50000000000000 0.62158150000000 18.998 > 25 33 F 0.00000000000000 0.00000000000000 0.37841850000000 18.998 > 1 34 F 0.50000000000000 0.00000000000000 0.37841850000000 18.998 > 1 35 F 0.00000000000000 0.50000000000000 0.37841850000000 18.998 > 1 36 F 0.50000000000000 0.50000000000000 0.37841850000000 18.998 > 1 37 F 0.00000000000000 0.00000000000000 0.87841850000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.87841850000000 18.998 > 1 39 F 0.00000000000000 0.50000000000000 0.87841850000000 18.998 > 1 40 F 0.50000000000000 0.50000000000000 0.87841850000000 18.998 > 1 41 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 9 42 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 9 43 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 9 44 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 9 45 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 9 46 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 9 47 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 9 48 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 9 49 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 17 50 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 17 51 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 17 52 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 17 53 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 17 54 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 17 55 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 17 56 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 17 57 F 0.25000000000000 0.25000000000000 0.37158150000000 18.998 > 25 58 F 0.75000000000000 0.25000000000000 0.37158150000000 18.998 > 25 59 F 0.25000000000000 0.75000000000000 0.37158150000000 18.998 > 25 60 F 0.75000000000000 0.75000000000000 0.37158150000000 18.998 > 25 61 F 0.25000000000000 0.25000000000000 0.87158150000000 18.998 > 25 62 F 0.75000000000000 0.25000000000000 0.87158150000000 18.998 > 25 63 F 0.25000000000000 0.75000000000000 0.87158150000000 18.998 > 25 64 F 0.75000000000000 0.75000000000000 0.87158150000000 18.998 > 25 65 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 65 66 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 65 67 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 65 68 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 65 69 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 65 70 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 65 71 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 65 72 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 65 73 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 65 74 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 65 75 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 65 76 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 65 77 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 65 78 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 65 79 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 65 80 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0390473 0.0000000 0.0000000 0.0000000 3.0390473 0.0000000 0.0000000 0.0000000 2.8459302 -------------------------- Born effective charges -------------------------- 1 F -0.6447223 0.0000000 0.0000000 0.0000000 -0.6447223 0.0000000 0.0000000 0.0000000 -0.9886547 2 F -0.6278192 0.0000000 0.0000000 0.0000000 -2.5990216 0.0000000 0.0000000 0.0000000 -0.5953467 3 F -2.5990216 0.0000000 0.0000000 0.0000000 -0.6278192 0.0000000 0.0000000 0.0000000 -0.5953467 4 F -0.6447223 0.0000000 0.0000000 0.0000000 -0.6447223 0.0000000 0.0000000 0.0000000 -0.9886547 5 Pb 4.5162853 0.0000000 0.0000000 0.0000000 4.5162853 0.0000000 0.0000000 0.0000000 3.1680029 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000045 (xxx) -0.00000045 (xxx) -0.00000045 (xxx) 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 18:30:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:54]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.156151700000000 2.156151700000000 4.070942840000000 b 2.156151700000000 -2.156151700000000 4.070942840000000 c 2.156151700000000 2.156151700000000 -4.070942840000000 Atomic positions (fractional): 1 F 0.75683700000000 0.75683700000000 0.00000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 4 F 0.24316299999999 0.24316299999999 0.00000000000000 18.998 5 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.624606799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.624606799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.283771359999999 Atomic positions (fractional): 1 F 0.25000000000000 0.25000000000000 0.12841850000000 18.998 > 1 2 F 0.75000000000000 0.25000000000000 0.12841850000000 18.998 > 1 3 F 0.25000000000000 0.75000000000000 0.12841850000000 18.998 > 1 4 F 0.75000000000000 0.75000000000000 0.12841850000000 18.998 > 1 5 F 0.25000000000000 0.25000000000000 0.62841850000000 18.998 > 1 6 F 0.75000000000000 0.25000000000000 0.62841850000000 18.998 > 1 7 F 0.25000000000000 0.75000000000000 0.62841850000000 18.998 > 1 8 F 0.75000000000000 0.75000000000000 0.62841850000000 18.998 > 1 9 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 9 10 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 9 11 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 9 12 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 9 13 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 9 14 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 9 15 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 9 16 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 9 17 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 17 19 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 17 20 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 17 21 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 17 22 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 17 23 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 17 25 F 0.00000000000000 0.00000000000000 0.12158150000000 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.12158150000000 18.998 > 25 27 F 0.00000000000000 0.50000000000000 0.12158150000000 18.998 > 25 28 F 0.50000000000000 0.50000000000000 0.12158150000000 18.998 > 25 29 F 0.00000000000000 0.00000000000000 0.62158150000000 18.998 > 25 30 F 0.50000000000000 0.00000000000000 0.62158150000000 18.998 > 25 31 F 0.00000000000000 0.50000000000000 0.62158150000000 18.998 > 25 32 F 0.50000000000000 0.50000000000000 0.62158150000000 18.998 > 25 33 F 0.00000000000000 0.00000000000000 0.37841850000000 18.998 > 1 34 F 0.50000000000000 0.00000000000000 0.37841850000000 18.998 > 1 35 F 0.00000000000000 0.50000000000000 0.37841850000000 18.998 > 1 36 F 0.50000000000000 0.50000000000000 0.37841850000000 18.998 > 1 37 F 0.00000000000000 0.00000000000000 0.87841850000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.87841850000000 18.998 > 1 39 F 0.00000000000000 0.50000000000000 0.87841850000000 18.998 > 1 40 F 0.50000000000000 0.50000000000000 0.87841850000000 18.998 > 1 41 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 9 42 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 9 43 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 9 44 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 9 45 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 9 46 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 9 47 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 9 48 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 9 49 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 17 50 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 17 51 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 17 52 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 17 53 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 17 54 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 17 55 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 17 56 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 17 57 F 0.25000000000000 0.25000000000000 0.37158150000000 18.998 > 25 58 F 0.75000000000000 0.25000000000000 0.37158150000000 18.998 > 25 59 F 0.25000000000000 0.75000000000000 0.37158150000000 18.998 > 25 60 F 0.75000000000000 0.75000000000000 0.37158150000000 18.998 > 25 61 F 0.25000000000000 0.25000000000000 0.87158150000000 18.998 > 25 62 F 0.75000000000000 0.25000000000000 0.87158150000000 18.998 > 25 63 F 0.25000000000000 0.75000000000000 0.87158150000000 18.998 > 25 64 F 0.75000000000000 0.75000000000000 0.87158150000000 18.998 > 25 65 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 65 66 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 65 67 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 65 68 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 65 69 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 65 70 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 65 71 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 65 72 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 65 73 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 65 74 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 65 75 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 65 76 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 65 77 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 65 78 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 65 79 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 65 80 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0390473 0.0000000 0.0000000 0.0000000 3.0390473 0.0000000 0.0000000 0.0000000 2.8459302 -------------------------- Born effective charges -------------------------- 1 F -0.6447223 0.0000000 0.0000000 0.0000000 -0.6447223 0.0000000 0.0000000 0.0000000 -0.9886547 2 F -0.6278192 0.0000000 0.0000000 0.0000000 -2.5990216 0.0000000 0.0000000 0.0000000 -0.5953467 3 F -2.5990216 0.0000000 0.0000000 0.0000000 -0.6278192 0.0000000 0.0000000 0.0000000 -0.5953467 4 F -0.6447223 0.0000000 0.0000000 0.0000000 -0.6447223 0.0000000 0.0000000 0.0000000 -0.9886547 5 Pb 4.5162853 0.0000000 0.0000000 0.0000000 4.5162853 0.0000000 0.0000000 0.0000000 3.1680029 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000045 (xxx) -0.00000045 (xxx) -0.00000045 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 6 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 6 6 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.98, Number of G-points: 287, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/175) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 13.561 ( 0.000 0.000 0.000) 0.000 13.561 ( 0.000 0.000 0.000) 0.000 15.542 ( 0.000 0.000 0.000) 0.000 17.512 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/175) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 9.487 -0.000 4.907) 10.681 0.690 ( 11.356 -0.000 7.746) 13.746 2.204 ( 49.586 0.000 0.490) 49.588 3.344 ( 1.091 0.000 -3.207) 3.387 3.402 ( 0.391 0.000 -2.368) 2.400 3.473 ( -18.605 -0.000 -2.667) 18.796 3.556 ( 7.129 0.000 -1.166) 7.223 4.247 ( 6.446 0.000 -10.915) 12.676 4.719 ( -4.578 -0.000 1.817) 4.926 5.136 ( 10.682 0.000 -0.187) 10.684 5.638 ( 8.024 0.000 -3.550) 8.775 13.562 ( 0.049 0.000 -0.004) 0.049 14.882 ( -0.618 0.000 -34.123) 34.129 15.983 ( 14.356 0.000 -10.892) 18.020 17.811 ( -9.629 -0.000 15.505) 18.252 ======================= Grid point 2 (3/175) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 482 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 5.419 -0.000 3.460) 6.429 1.150 ( 6.176 -0.000 4.339) 7.548 2.610 ( -16.273 -0.000 -5.609) 17.213 3.316 ( 1.139 0.000 -3.513) 3.693 3.327 ( 0.888 0.000 -2.090) 2.271 3.647 ( 16.693 0.000 -1.563) 16.766 3.872 ( 10.359 0.000 -2.351) 10.622 4.439 ( 9.694 0.000 1.283) 9.779 4.521 ( -8.086 -0.000 3.070) 8.649 5.427 ( 5.350 0.000 -1.738) 5.625 6.012 ( 12.539 0.000 -1.393) 12.616 13.563 ( 0.034 0.000 -0.022) 0.040 14.189 ( -7.086 0.000 -15.613) 17.146 16.221 ( 4.392 0.000 -0.740) 4.454 17.742 ( -4.179 -0.000 4.368) 6.046 ======================= Grid point 3 (4/175) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 -0.000 0.000) 0.000 1.343 ( 0.000 -0.000 0.000) 0.000 2.154 ( -0.000 -0.000 0.000) 0.000 3.300 ( 0.000 -0.000 0.000) 0.000 3.306 ( 0.000 -0.000 0.000) 0.000 3.878 ( 0.000 -0.000 0.000) 0.000 4.182 ( -0.000 -0.000 0.000) 0.000 4.267 ( 0.000 -0.000 0.000) 0.000 4.725 ( 0.000 -0.000 0.000) 0.000 5.506 ( 0.000 -0.000 0.000) 0.000 6.303 ( 0.000 -0.000 0.000) 0.000 13.564 ( 0.000 -0.000 0.000) 0.000 13.860 ( 0.000 -0.000 0.000) 0.000 16.299 ( 0.000 -0.000 0.000) 0.000 17.699 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 7 (5/175) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 11.068 11.068 0.000) 15.653 1.133 ( 28.055 28.055 0.000) 39.675 1.201 ( 30.382 30.382 0.000) 42.967 3.317 ( -3.082 -3.082 0.000) 4.359 3.462 ( 3.344 3.344 0.000) 4.729 3.533 ( 6.094 6.094 0.000) 8.619 3.730 ( -10.472 -10.472 0.000) 14.809 4.325 ( -5.377 -5.377 0.000) 7.604 4.780 ( -0.441 -0.441 0.000) 0.624 5.014 ( 9.198 9.198 0.000) 13.009 5.604 ( 2.187 2.187 0.000) 3.093 13.488 ( -3.754 -3.754 0.000) 5.309 15.405 ( -6.344 -6.344 0.000) 8.972 16.316 ( 2.919 2.919 0.000) 4.128 17.516 ( 0.234 0.234 0.000) 0.330 ======================= Grid point 8 (6/175) ======================= q-point: ( 0.00 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 9.757 4.538 3.813) 11.416 1.341 ( 4.693 49.016 2.130) 49.286 2.898 ( 10.224 -7.031 -5.077) 13.407 3.110 ( -7.929 -2.883 2.746) 8.872 3.270 ( 12.256 -6.184 -2.884) 14.027 3.589 ( 2.678 12.282 -1.472) 12.656 3.811 ( 9.047 7.464 -3.939) 12.372 4.155 ( 1.128 -13.530 -1.051) 13.617 4.697 ( -3.471 5.174 1.662) 6.449 5.392 ( 8.524 6.485 -1.599) 10.829 5.816 ( 9.994 0.197 -1.317) 10.082 13.423 ( -0.805 -12.340 -0.143) 12.367 14.772 ( -10.588 1.079 -17.880) 20.808 16.245 ( 5.096 6.347 -6.432) 10.374 17.670 ( -3.638 -1.068 9.605) 10.327 ======================= Grid point 9 (7/175) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 4.683 3.079 2.557) 6.161 1.541 ( 2.638 45.704 1.936) 45.821 2.298 ( -13.028 -1.738 -1.380) 13.215 2.997 ( -1.556 -17.822 -2.912) 18.125 3.598 ( 0.655 10.190 -1.553) 10.328 3.795 ( 3.433 -8.627 -4.322) 10.242 4.076 ( 10.128 0.977 -1.923) 10.355 4.281 ( -3.055 -0.536 2.425) 3.937 4.754 ( 3.575 10.590 5.177) 12.318 5.560 ( 2.979 5.034 -3.159) 6.648 6.216 ( 7.606 0.004 0.712) 7.639 13.383 ( -0.897 -15.513 -0.629) 15.552 14.124 ( -6.893 5.991 -8.258) 12.313 16.322 ( 1.598 4.122 -0.196) 4.425 17.683 ( -1.277 -0.507 2.502) 2.854 ======================= Grid point 10 (8/175) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -2.697 2.859 -2.922) 4.898 1.574 ( -1.539 45.797 -1.166) 45.837 2.221 ( 7.915 -1.274 6.194) 10.131 2.947 ( 0.188 -18.734 1.526) 18.797 3.573 ( -1.416 9.089 0.989) 9.252 3.741 ( -3.816 -7.729 0.957) 8.673 4.038 ( -10.128 2.721 1.309) 10.569 4.339 ( 4.242 -2.532 -2.774) 5.666 4.811 ( -4.414 11.402 -0.176) 12.227 5.529 ( -2.264 4.511 -0.455) 5.068 6.206 ( -9.542 0.257 1.820) 9.718 13.369 ( 0.659 -15.600 0.563) 15.624 13.986 ( 1.383 7.048 4.849) 8.666 16.322 ( -1.770 3.863 -0.185) 4.253 17.719 ( 2.500 -0.620 -0.864) 2.717 ======================= Grid point 11 (9/175) ======================= q-point: ( 0.00 -0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -6.972 3.532 -6.303) 10.040 1.399 ( -4.251 48.035 -3.372) 48.340 2.773 ( -2.697 -6.311 7.137) 9.901 3.107 ( 7.178 -6.324 4.273) 10.477 3.237 ( -19.984 -1.690 -1.008) 20.080 3.550 ( -0.924 9.835 2.193) 10.119 3.709 ( -8.102 2.946 5.515) 10.234 4.135 ( -8.661 -7.938 0.757) 11.773 4.740 ( 3.076 5.696 -2.383) 6.898 5.359 ( -7.457 5.725 1.358) 9.498 5.777 ( -11.459 1.019 2.382) 11.748 13.419 ( 1.005 -12.297 0.341) 12.343 14.358 ( 2.893 5.220 19.803) 20.683 16.160 ( -7.613 5.676 1.731) 9.652 17.831 ( 6.237 -1.824 -5.313) 8.394 ======================= Grid point 12 (10/175) ======================= q-point: ( 0.00 -0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -7.904 7.904 -10.594) 15.401 1.160 ( -27.581 27.581 -2.623) 39.094 1.224 ( -29.693 29.693 -2.232) 42.051 3.272 ( 3.182 -3.182 4.325) 6.241 3.423 ( -0.699 0.699 2.987) 3.146 3.509 ( -5.862 5.862 2.215) 8.581 3.776 ( 7.182 -7.182 -3.618) 10.783 4.033 ( -4.814 4.814 22.903) 23.893 4.793 ( 0.575 -0.575 -1.484) 1.692 5.016 ( -8.707 8.707 -0.155) 12.314 5.541 ( -4.045 4.045 4.141) 7.062 13.488 ( 3.733 -3.733 -0.048) 5.279 14.842 ( -14.655 14.655 48.145) 52.416 15.814 ( -13.713 13.713 8.552) 21.195 17.947 ( 9.680 -9.680 -16.157) 21.177 ======================= Grid point 13 (11/175) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 298 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 9.795 9.795 0.000) 13.853 2.097 ( 20.430 20.430 0.000) 28.892 2.322 ( 27.296 27.296 0.000) 38.603 3.137 ( -5.551 -5.551 0.000) 7.850 3.279 ( -12.296 -12.296 0.000) 17.389 3.704 ( 9.583 9.583 0.000) 13.552 3.847 ( 9.616 9.616 0.000) 13.599 4.014 ( -10.608 -10.608 0.000) 15.002 4.762 ( -0.488 -0.488 0.000) 0.690 5.391 ( 9.685 9.685 0.000) 13.697 5.726 ( 4.035 4.035 0.000) 5.706 13.275 ( -7.141 -7.141 0.000) 10.099 15.106 ( -8.592 -8.592 0.000) 12.151 16.432 ( 2.791 2.791 0.000) 3.947 17.530 ( 0.471 0.471 0.000) 0.666 ======================= Grid point 14 (12/175) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 7.099 6.124 1.501) 9.495 2.285 ( 2.742 31.721 0.870) 31.852 2.596 ( -16.202 0.735 -1.675) 16.305 2.844 ( -5.586 -7.183 -1.027) 9.156 3.584 ( 14.252 -2.164 -0.797) 14.437 3.640 ( -3.907 -14.633 -4.120) 15.696 4.053 ( 7.147 13.408 -0.073) 15.194 4.288 ( 11.800 10.156 -2.114) 15.711 4.751 ( 0.018 4.358 5.257) 6.828 5.683 ( 5.725 8.733 -2.736) 10.795 6.021 ( 10.022 0.470 0.646) 10.054 13.099 ( -2.846 -16.492 -0.119) 16.736 14.560 ( -10.729 -0.858 -9.502) 14.358 16.421 ( 1.041 6.092 -2.179) 6.553 17.617 ( -0.578 -0.568 4.480) 4.553 ======================= Grid point 15 (13/175) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 868 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 3.038 5.242 0.706) 6.100 2.076 ( -5.501 -1.674 2.445) 6.248 2.457 ( 2.283 27.560 2.940) 27.810 2.626 ( -2.824 -1.910 -4.171) 5.387 3.406 ( -3.933 -20.623 0.253) 20.997 3.822 ( 1.076 5.903 -1.233) 6.126 4.267 ( -2.112 7.731 0.650) 8.041 4.362 ( 2.727 7.648 -3.408) 8.806 4.999 ( 1.135 9.712 5.508) 11.222 5.720 ( 0.149 7.879 -3.996) 8.835 6.279 ( -1.586 0.269 2.417) 2.904 13.027 ( -0.288 -18.256 -0.261) 18.260 14.109 ( -4.491 3.584 -2.796) 6.390 16.429 ( -0.102 5.225 -0.002) 5.226 17.670 ( 0.973 -0.724 0.978) 1.558 ======================= Grid point 16 (14/175) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -4.194 4.460 -4.664) 7.696 2.338 ( 4.763 1.414 1.542) 5.202 2.461 ( 2.671 33.061 1.978) 33.227 2.698 ( 6.950 -6.175 5.391) 10.747 3.335 ( -3.957 -15.424 6.702) 17.276 3.708 ( -8.244 1.619 -4.286) 9.432 3.942 ( -10.964 10.813 3.405) 15.771 4.323 ( -7.276 4.523 -1.887) 8.773 4.929 ( -3.494 7.934 -1.996) 8.896 5.586 ( -4.796 8.179 0.656) 9.504 5.996 ( -12.300 1.662 2.240) 12.612 13.091 ( 3.354 -15.374 0.202) 15.737 14.119 ( 1.399 3.531 8.224) 9.059 16.366 ( -3.643 5.733 0.068) 6.793 17.760 ( 3.789 -1.767 -1.222) 4.356 ======================= Grid point 17 (15/175) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -6.125 6.125 -7.268) 11.307 2.164 ( -18.781 18.781 -3.209) 26.754 2.344 ( -25.534 25.534 -1.112) 36.128 2.975 ( 3.847 -3.847 5.923) 8.042 3.200 ( 6.862 -6.862 3.402) 10.283 3.602 ( 1.348 -1.348 13.920) 14.049 3.773 ( -5.853 5.853 5.540) 9.960 3.872 ( -5.190 5.190 -5.879) 9.404 4.828 ( -0.519 0.519 -2.835) 2.928 5.348 ( -8.957 8.957 1.906) 12.810 5.663 ( -5.582 5.582 2.034) 8.152 13.281 ( 7.049 -7.049 -0.232) 9.971 14.443 ( -2.062 2.062 21.239) 21.438 16.142 ( -8.796 8.796 2.372) 12.663 17.881 ( 5.061 -5.061 -5.256) 8.880 ======================= Grid point 19 (16/175) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 8.046 8.046 0.000) 11.379 2.501 ( -2.447 -2.447 0.000) 3.460 2.805 ( -11.994 -11.994 0.000) 16.962 3.058 ( 4.688 4.688 0.000) 6.630 3.284 ( 22.167 22.167 0.000) 31.348 3.524 ( -14.390 -14.390 0.000) 20.350 4.215 ( 16.200 16.200 0.000) 22.910 4.234 ( 9.913 9.913 0.000) 14.020 4.741 ( -0.626 -0.626 0.000) 0.885 5.739 ( 8.167 8.167 0.000) 11.549 5.908 ( 5.255 5.255 0.000) 7.431 12.950 ( -9.381 -9.381 0.000) 13.267 14.770 ( -8.491 -8.491 0.000) 12.008 16.524 ( 1.983 1.983 0.000) 2.804 17.552 ( 0.649 0.649 0.000) 0.918 ======================= Grid point 20 (17/175) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 5.130 6.450 0.485) 8.256 2.175 ( -8.714 -7.748 -2.891) 12.013 2.326 ( -9.891 -11.556 1.915) 15.331 3.094 ( -6.676 -21.649 -1.509) 22.705 3.174 ( 2.462 22.733 1.688) 22.928 3.921 ( 7.148 10.680 -2.607) 13.114 4.417 ( 3.790 12.162 -0.643) 12.755 4.616 ( -0.376 9.590 -3.078) 10.079 4.943 ( 8.353 8.330 6.638) 13.536 5.934 ( 2.889 8.336 -3.003) 9.319 6.195 ( 5.732 1.088 1.806) 6.107 12.717 ( -3.010 -16.086 -0.005) 16.365 14.348 ( -8.076 -1.731 -4.796) 9.551 16.530 ( -0.045 4.366 -0.442) 4.388 17.613 ( 0.771 -0.341 1.769) 1.959 ======================= Grid point 21 (18/175) ======================= q-point: ( 0.00 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.943 5.469 -2.765) 6.200 2.050 ( 4.294 -1.692 4.140) 6.200 2.214 ( 4.773 -15.620 1.190) 16.377 2.876 ( -5.578 -20.163 4.079) 21.315 3.307 ( 2.570 28.668 -0.444) 28.787 3.899 ( -2.506 2.588 -3.927) 5.329 4.330 ( -9.844 11.850 0.977) 15.437 4.571 ( -1.311 10.657 0.657) 10.758 5.163 ( -1.962 7.927 1.159) 8.248 5.855 ( -3.408 9.166 -2.475) 10.087 6.183 ( -8.714 1.372 2.889) 9.282 12.720 ( 3.411 -15.437 -0.132) 15.810 14.092 ( -2.266 1.547 0.569) 2.802 16.510 ( -1.336 4.324 0.025) 4.526 17.683 ( 2.009 -1.206 0.297) 2.362 ======================= Grid point 22 (19/175) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -4.760 4.760 -5.170) 8.488 2.314 ( 7.467 -7.467 1.017) 10.609 2.803 ( 8.557 -8.557 3.794) 12.682 2.886 ( 0.864 -0.864 11.970) 12.032 3.248 ( -13.261 13.261 -5.032) 19.417 3.431 ( -10.537 10.537 0.853) 14.926 3.973 ( -8.721 8.721 4.660) 13.184 4.282 ( -10.758 10.758 -1.808) 15.322 4.972 ( -3.512 3.512 -3.715) 6.203 5.632 ( -8.606 8.606 2.905) 12.513 5.873 ( -6.360 6.360 0.886) 9.038 12.966 ( 9.340 -9.340 -0.363) 13.213 14.168 ( -0.307 0.307 9.496) 9.506 16.388 ( -5.305 5.305 0.299) 7.508 17.782 ( 3.258 -3.258 -1.230) 4.769 ======================= Grid point 25 (20/175) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 298 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 6.334 6.334 0.000) 8.958 2.166 ( -11.492 -11.492 0.000) 16.252 2.371 ( -10.153 -10.153 0.000) 14.359 2.935 ( -15.589 -15.589 0.000) 22.046 3.319 ( 6.512 6.512 0.000) 9.209 4.013 ( 15.340 15.340 0.000) 21.694 4.581 ( 7.676 7.676 0.000) 10.856 4.714 ( -0.712 -0.712 0.000) 1.007 4.855 ( 15.565 15.565 0.000) 22.012 6.012 ( 5.844 5.844 0.000) 8.264 6.118 ( 5.370 5.370 0.000) 7.595 12.580 ( -9.270 -9.270 0.000) 13.110 14.471 ( -6.770 -6.770 0.000) 9.574 16.587 ( 1.274 1.274 0.000) 1.801 17.578 ( 0.653 0.653 0.000) 0.924 ======================= Grid point 26 (21/175) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 4.914 6.535 -0.087) 8.177 1.870 ( -0.657 -14.986 -1.229) 15.050 1.994 ( -6.620 -2.004 1.518) 7.081 2.527 ( -7.151 -20.621 1.142) 21.856 3.534 ( 4.158 7.175 2.410) 8.636 4.211 ( 0.032 10.106 -9.047) 13.564 4.659 ( -1.408 10.153 1.333) 10.336 4.735 ( -3.424 8.413 5.758) 10.754 5.279 ( 5.143 9.950 -0.013) 11.200 6.112 ( -0.057 7.177 -1.950) 7.438 6.265 ( -1.976 2.275 1.879) 3.551 12.406 ( 0.298 -12.347 -0.002) 12.351 14.197 ( -4.610 -0.941 -2.162) 5.179 16.592 ( -0.447 2.575 -0.026) 2.614 17.625 ( 1.140 -0.518 0.714) 1.442 ======================= Grid point 27 (22/175) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -3.910 3.910 -4.192) 6.940 1.988 ( 8.765 -8.765 -1.388) 12.473 2.384 ( 8.278 -8.278 3.764) 12.297 2.422 ( 6.769 -6.769 9.954) 13.810 3.691 ( -2.212 2.212 2.484) 3.995 3.834 ( -8.668 8.668 -9.415) 15.457 4.351 ( -13.187 13.187 2.232) 18.782 4.672 ( -9.531 9.531 4.412) 14.182 5.222 ( -4.812 4.812 -3.660) 7.727 5.925 ( -8.994 8.994 1.388) 12.795 6.081 ( -5.046 5.046 1.020) 7.209 12.599 ( 9.502 -9.502 -0.240) 13.440 14.085 ( -1.143 1.143 1.768) 2.396 16.539 ( -2.758 2.758 0.016) 3.901 17.692 ( 1.870 -1.870 0.161) 2.650 ======================= Grid point 31 (23/175) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 5.680 5.680 0.000) 8.033 1.737 ( -9.431 -9.431 0.000) 13.337 2.048 ( -6.151 -6.151 0.000) 8.699 2.368 ( -13.073 -13.073 0.000) 18.488 3.518 ( 3.639 3.639 0.000) 5.146 4.460 ( 7.714 7.714 0.000) 10.910 4.690 ( -0.501 -0.501 0.000) 0.708 4.810 ( 4.037 4.037 0.000) 5.709 5.343 ( 9.027 9.027 0.000) 12.766 6.185 ( 3.044 3.044 0.000) 4.305 6.298 ( 3.588 3.588 0.000) 5.074 12.276 ( -5.916 -5.916 0.000) 8.367 14.264 ( -3.774 -3.774 0.000) 5.337 16.624 ( 0.648 0.648 0.000) 0.916 17.599 ( 0.416 0.416 0.000) 0.588 ======================= Grid point 32 (24/175) ======================= q-point: ( 0.00 0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 7.330 -7.330 -0.676) 10.388 1.813 ( -2.846 2.846 -2.019) 4.503 2.063 ( 4.107 -4.107 3.904) 6.998 2.080 ( 4.115 -4.115 1.583) 6.031 3.640 ( 0.845 -0.845 2.476) 2.750 4.302 ( -4.391 4.391 -11.670) 13.220 4.742 ( -8.261 8.261 1.717) 11.808 4.796 ( -4.379 4.379 9.475) 11.320 5.441 ( -2.689 2.689 -2.653) 4.637 6.207 ( -2.553 2.553 1.036) 3.756 6.232 ( -6.568 6.568 -0.173) 9.291 12.285 ( 6.281 -6.281 -0.036) 8.883 14.142 ( -1.341 1.341 -1.282) 2.289 16.613 ( -1.205 1.205 0.006) 1.704 17.632 ( 0.916 -0.916 0.477) 1.380 ======================= Grid point 38 (25/175) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.989 ( -0.000 -0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 6.244 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 12.157 ( 0.000 0.000 0.000) 0.000 14.189 ( 0.000 0.000 0.000) 0.000 16.636 ( 0.000 0.000 0.000) 0.000 17.608 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 77 (26/175) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( -11.923 -0.000 -0.000) 11.923 0.312 ( -15.780 -0.000 -0.000) 15.780 1.146 ( -57.721 -0.000 -0.000) 57.721 3.363 ( -0.614 -0.000 -0.000) 0.614 3.414 ( -0.425 -0.000 -0.000) 0.425 3.460 ( -3.893 -0.000 -0.000) 3.893 3.832 ( 13.895 0.000 0.000) 13.895 4.401 ( 1.540 0.000 0.000) 1.540 4.768 ( 2.372 0.000 0.000) 2.372 4.919 ( -10.714 -0.000 -0.000) 10.714 5.591 ( -3.136 -0.000 -0.000) 3.136 13.561 ( -0.032 -0.000 -0.000) 0.032 15.467 ( 7.488 0.000 0.000) 7.488 16.257 ( -0.822 -0.000 -0.000) 0.822 17.514 ( -0.243 -0.000 -0.000) 0.243 ======================= Grid point 78 (27/175) ======================= q-point: ( 0.04 0.12 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 8.416 -0.000 7.791) 11.468 0.483 ( 9.291 -0.000 13.332) 16.250 1.169 ( 56.286 0.000 2.350) 56.335 3.327 ( 0.660 0.000 -3.353) 3.417 3.393 ( 0.377 0.000 -1.989) 2.025 3.448 ( 3.886 0.000 -1.134) 4.048 3.773 ( -7.838 0.000 -10.743) 13.298 4.015 ( 19.060 0.000 -17.457) 25.847 4.786 ( -2.339 -0.000 1.733) 2.911 4.927 ( 10.150 0.000 0.801) 10.182 5.499 ( 6.599 0.000 -4.644) 8.070 13.561 ( 0.029 0.000 0.003) 0.029 14.544 ( 45.916 0.000 -57.515) 73.595 15.676 ( 12.612 0.000 -1.149) 12.664 18.067 ( -16.381 -0.000 13.376) 21.149 ======================= Grid point 79 (28/175) ======================= q-point: ( 0.04 0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 6.929 -0.000 4.800) 8.429 1.020 ( 7.124 -0.000 6.854) 9.886 2.844 ( 3.456 0.000 -9.085) 9.721 3.191 ( 10.311 0.000 1.454) 10.413 3.289 ( 1.573 0.000 -4.220) 4.504 3.378 ( 3.256 0.000 -1.159) 3.456 3.681 ( 9.262 0.000 -2.279) 9.538 4.247 ( 9.981 0.000 -4.496) 10.947 4.662 ( -6.413 -0.000 2.853) 7.019 5.303 ( 7.607 0.000 -0.727) 7.642 5.768 ( 11.981 0.000 -2.866) 12.319 13.563 ( 0.042 0.000 -0.015) 0.045 14.285 ( -2.009 0.000 -21.830) 21.923 16.100 ( 8.251 0.000 -1.107) 8.325 17.850 ( -6.904 -0.000 5.370) 8.746 ======================= Grid point 80 (29/175) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 2.131 -0.000 1.267) 2.479 1.316 ( 2.610 -0.000 2.926) 3.921 2.234 ( -7.829 0.000 -6.650) 10.272 3.288 ( 1.263 0.000 -1.178) 1.727 3.302 ( 0.438 0.000 -0.783) 0.897 3.832 ( 4.921 0.000 1.192) 5.063 4.017 ( 10.424 0.000 -3.164) 10.894 4.418 ( -9.068 -0.000 2.966) 9.541 4.650 ( 7.791 0.000 -0.355) 7.799 5.484 ( 2.265 0.000 0.629) 2.351 6.203 ( 9.742 0.000 -1.970) 9.939 13.563 ( 0.020 0.000 -0.009) 0.022 13.878 ( -1.708 0.000 -5.771) 6.019 16.282 ( 1.872 0.000 0.328) 1.901 17.725 ( -2.637 -0.000 0.875) 2.778 ======================= Grid point 81 (30/175) ======================= q-point: ( 0.04 -0.38 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -3.419 0.000 -2.317) 4.130 1.256 ( -4.685 0.000 -2.739) 5.427 2.315 ( 13.426 0.000 1.304) 13.489 3.329 ( 0.089 0.000 2.172) 2.173 3.329 ( 0.071 0.000 2.211) 2.212 3.869 ( -6.810 -0.000 4.796) 8.329 4.074 ( -10.271 -0.000 2.365) 10.540 4.353 ( 9.129 0.000 -3.287) 9.703 4.600 ( -6.284 0.000 -5.017) 8.041 5.510 ( -3.136 -0.000 2.825) 4.221 6.216 ( -7.632 -0.000 -0.603) 7.656 13.564 ( -0.014 -0.000 0.022) 0.026 14.039 ( 7.887 -0.000 9.448) 12.307 16.279 ( -1.857 -0.000 0.066) 1.858 17.689 ( 1.388 0.000 -2.599) 2.947 ======================= Grid point 82 (31/175) ======================= q-point: ( 0.04 -0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -8.359 -0.000 -3.436) 9.038 0.902 ( -10.291 -0.000 -4.310) 11.157 2.988 ( -11.856 -0.000 5.037) 12.882 3.139 ( -2.382 0.000 -3.025) 3.850 3.366 ( -1.097 -0.000 2.973) 3.169 3.428 ( -3.344 -0.000 2.785) 4.352 3.717 ( -9.333 -0.000 1.211) 9.411 4.333 ( -3.228 -0.000 3.417) 4.701 4.611 ( 6.617 0.000 -1.957) 6.901 5.326 ( -8.843 -0.000 1.312) 8.940 5.816 ( -10.297 -0.000 1.693) 10.436 13.563 ( -0.052 -0.000 0.012) 0.053 14.749 ( 10.940 -0.000 20.411) 23.158 16.176 ( -6.207 -0.000 6.294) 8.840 17.681 ( 4.295 0.000 -10.304) 11.163 ======================= Grid point 84 (32/175) ======================= q-point: ( 0.04 0.12 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 10.406 5.867 6.647) 13.670 1.254 ( 4.143 51.741 2.363) 51.960 2.204 ( 47.818 0.511 0.744) 47.827 3.219 ( -2.131 -7.558 -4.411) 9.006 3.381 ( -8.851 -4.115 -4.164) 10.612 3.585 ( -4.420 9.331 2.266) 10.571 3.650 ( 6.745 7.255 -2.053) 10.116 4.119 ( 3.044 -10.855 -9.984) 15.059 4.759 ( -2.692 2.328 1.378) 3.817 5.209 ( 10.247 7.158 -0.636) 12.516 5.649 ( 7.124 1.400 -2.841) 7.796 13.443 ( -1.386 -9.459 -0.019) 9.560 14.922 ( -3.833 1.618 -27.865) 28.174 16.087 ( 11.740 9.213 -11.984) 19.140 17.775 ( -7.325 -3.348 14.508) 16.593 ======================= Grid point 85 (33/175) ======================= q-point: ( 0.04 0.29 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 6.079 3.216 4.028) 7.970 1.478 ( 3.763 46.498 2.727) 46.730 2.579 ( -15.024 -3.163 -5.340) 16.256 3.031 ( -2.167 -14.481 -3.592) 15.077 3.574 ( 2.116 8.655 -0.789) 8.945 3.633 ( 14.303 -1.414 -3.323) 14.752 3.879 ( 9.644 1.102 -4.031) 10.510 4.272 ( 4.492 -6.131 3.448) 8.346 4.705 ( 0.282 9.761 3.009) 10.218 5.481 ( 5.170 5.373 -2.191) 7.771 6.014 ( 12.308 0.267 -1.103) 12.360 13.400 ( -0.922 -14.238 -0.560) 14.279 14.259 ( -6.632 5.090 -13.956) 16.268 16.270 ( 3.971 4.717 -1.035) 6.252 17.733 ( -3.859 -0.909 4.222) 5.791 ======================= Grid point 86 (34/175) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 444 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 2.941 0.000) 2.941 1.589 ( 0.000 45.584 0.000) 45.584 2.140 ( -0.000 -1.377 0.000) 1.377 2.946 ( 0.000 -19.545 0.000) 19.545 3.586 ( 0.000 9.926 0.000) 9.926 3.779 ( 0.000 -9.333 0.000) 9.333 4.212 ( -0.000 -1.367 0.000) 1.367 4.215 ( 0.000 3.446 -0.000) 3.446 4.859 ( 0.000 10.632 0.000) 10.632 5.550 ( 0.000 4.503 0.000) 4.503 6.303 ( 0.000 0.066 0.000) 0.066 13.363 ( 0.000 -16.042 0.000) 16.042 13.971 ( 0.000 7.156 0.000) 7.156 16.338 ( 0.000 3.768 0.000) 3.768 17.694 ( 0.000 -0.485 0.000) 0.485 ======================= Grid point 90 (35/175) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 6.991 12.572 -0.000) 14.385 1.229 ( 52.519 4.241 0.000) 52.690 2.197 ( 0.344 48.794 -0.000) 48.795 3.267 ( -7.266 -1.750 -0.000) 7.473 3.447 ( -5.283 -18.008 0.000) 18.767 3.530 ( 7.936 3.710 0.000) 8.761 3.673 ( 8.302 8.271 0.000) 11.719 4.238 ( -11.610 -3.737 -0.000) 12.196 4.746 ( 2.373 -2.800 0.000) 3.670 5.217 ( 7.451 10.755 -0.000) 13.084 5.684 ( 0.603 5.957 -0.000) 5.987 13.443 ( -9.546 -1.324 -0.000) 9.637 15.230 ( -4.041 -11.483 0.000) 12.173 16.346 ( 5.663 0.463 0.000) 5.682 17.523 ( 0.202 0.540 -0.000) 0.577 ======================= Grid point 91 (36/175) ======================= q-point: ( 0.04 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 8.580 7.076 2.769) 11.461 2.228 ( 3.068 35.954 1.227) 36.105 2.803 ( 1.124 1.228 -5.213) 5.472 3.020 ( -13.077 -6.493 1.529) 14.680 3.178 ( 22.295 -2.915 0.087) 22.485 3.736 ( -5.430 -8.522 -7.498) 12.583 3.916 ( 6.937 10.605 -0.009) 12.673 4.042 ( 12.243 6.164 -0.109) 13.707 4.766 ( -1.053 2.113 2.703) 3.589 5.551 ( 7.967 9.235 -1.679) 12.312 5.834 ( 8.589 1.961 -0.734) 8.840 13.168 ( -4.377 -12.778 0.064) 13.507 14.754 ( -8.995 -3.142 -13.745) 16.725 16.379 ( 3.723 6.573 -5.580) 9.391 17.644 ( -2.241 -1.449 7.777) 8.222 ======================= Grid point 92 (37/175) ======================= q-point: ( 0.04 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 4.683 5.100 2.095) 7.234 2.240 ( -9.729 -2.486 -1.007) 10.092 2.423 ( 0.407 31.742 2.535) 31.846 2.690 ( -4.055 -5.242 -4.175) 7.833 3.465 ( -2.201 -19.394 -3.532) 19.835 3.774 ( 4.308 4.441 -0.084) 6.188 4.182 ( 7.969 9.585 -1.303) 12.533 4.363 ( 0.289 7.891 -0.883) 7.946 4.940 ( 4.453 8.402 5.974) 11.231 5.693 ( 2.550 8.353 -3.478) 9.400 6.218 ( 7.454 0.193 0.908) 7.511 13.048 ( -1.820 -17.942 -0.372) 18.038 14.211 ( -5.929 2.716 -7.107) 9.646 16.420 ( 1.103 5.573 -0.416) 5.696 17.670 ( -0.980 -0.836 2.228) 2.574 ======================= Grid point 93 (38/175) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -2.927 4.712 -2.866) 6.244 2.186 ( 7.568 -2.353 4.675) 9.202 2.478 ( -2.171 35.161 -3.034) 35.359 2.601 ( 3.581 -7.879 4.073) 9.565 3.390 ( -1.890 -18.856 3.716) 19.312 3.789 ( -1.925 4.825 -1.559) 5.424 4.148 ( -9.360 8.842 1.339) 12.946 4.379 ( 1.159 6.390 -1.644) 6.699 5.015 ( -4.258 9.162 -0.996) 10.152 5.653 ( -2.220 8.118 0.023) 8.416 6.213 ( -8.973 0.486 1.449) 9.103 13.042 ( 1.768 -17.456 0.240) 17.547 14.091 ( 1.256 3.664 4.269) 5.764 16.415 ( -1.536 5.347 0.090) 5.564 17.702 ( 2.115 -1.053 -0.820) 2.500 ======================= Grid point 94 (39/175) ======================= q-point: ( 0.04 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -6.533 5.613 -5.044) 9.981 2.266 ( -2.819 31.803 -2.584) 32.033 2.689 ( 2.023 4.888 5.703) 7.779 2.994 ( 10.669 -5.529 4.039) 12.677 3.199 ( -23.173 -2.768 -1.444) 23.382 3.560 ( 1.139 -7.516 8.907) 11.710 3.871 ( -6.134 12.101 3.636) 14.045 4.074 ( -12.008 3.117 -2.723) 12.701 4.832 ( -0.298 3.551 -3.374) 4.908 5.509 ( -7.210 9.177 2.260) 11.887 5.811 ( -9.736 2.641 1.433) 10.190 13.169 ( 4.623 -12.384 -0.089) 13.219 14.424 ( 3.477 1.109 16.519) 16.918 16.291 ( -6.267 7.171 2.523) 9.852 17.784 ( 4.639 -2.894 -5.008) 7.414 ======================= Grid point 96 (40/175) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 7.736 9.491 -0.000) 12.244 2.215 ( 37.537 3.182 0.000) 37.672 2.875 ( 0.432 8.203 -0.000) 8.214 2.980 ( -6.362 -17.996 0.000) 19.087 3.181 ( -4.105 19.226 -0.000) 19.659 3.838 ( -17.460 -7.840 -0.000) 19.139 3.887 ( 16.000 8.948 0.000) 18.332 4.055 ( 10.146 12.349 -0.000) 15.983 4.736 ( 1.333 -2.075 0.000) 2.467 5.570 ( 9.009 8.571 0.000) 12.435 5.841 ( 1.754 7.761 -0.000) 7.956 13.167 ( -12.916 -4.290 -0.000) 13.610 14.907 ( -5.420 -11.711 0.000) 12.904 16.457 ( 5.003 0.135 0.000) 5.005 17.542 ( 0.346 0.850 -0.000) 0.918 ======================= Grid point 97 (41/175) ======================= q-point: ( 0.04 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 6.475 6.723 0.806) 9.369 2.323 ( -7.148 -10.512 -4.982) 13.653 2.583 ( -14.903 -6.930 3.082) 16.722 3.114 ( 1.716 19.240 1.057) 19.345 3.252 ( -7.946 -18.374 -3.160) 20.266 3.701 ( 15.980 11.112 -0.466) 19.469 4.319 ( 6.118 12.187 -3.378) 14.049 4.521 ( 11.874 14.653 -2.234) 18.992 4.813 ( 3.195 2.124 6.776) 7.787 5.856 ( 5.281 8.725 -1.930) 10.380 6.046 ( 8.591 2.297 0.534) 8.909 12.804 ( -6.033 -13.604 0.127) 14.882 14.509 ( -8.265 -4.165 -7.378) 11.836 16.522 ( 1.111 4.063 -1.616) 4.512 17.607 ( -0.174 -0.425 3.323) 3.355 ======================= Grid point 98 (42/175) ======================= q-point: ( 0.04 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 3.159 6.021 0.128) 6.800 2.041 ( -3.188 -2.177 2.015) 4.355 2.194 ( -2.762 -18.211 -1.378) 18.471 2.976 ( -4.601 -22.316 1.080) 22.811 3.256 ( 2.441 28.517 0.916) 28.636 3.914 ( 0.822 4.458 -3.851) 5.948 4.466 ( -2.547 11.869 1.234) 12.202 4.555 ( 0.878 12.672 -1.258) 12.764 5.164 ( 2.241 7.254 3.873) 8.523 5.888 ( -0.249 9.381 -3.132) 9.893 6.287 ( -1.192 0.520 2.057) 2.433 12.687 ( 0.058 -16.485 -0.087) 16.486 14.149 ( -3.657 0.759 -2.480) 4.483 16.525 ( -0.268 4.348 -0.012) 4.356 17.655 ( 0.824 -0.797 0.827) 1.414 ======================= Grid point 99 (43/175) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -4.397 4.953 -4.087) 7.783 2.183 ( 5.686 -10.972 1.336) 12.429 2.531 ( 15.173 -3.256 5.933) 16.614 2.916 ( -2.593 -13.682 8.082) 16.101 3.302 ( 0.785 24.615 -3.306) 24.849 3.722 ( -10.711 0.519 -2.460) 11.002 4.160 ( -10.717 11.621 3.345) 16.158 4.493 ( -8.907 12.499 0.366) 15.353 5.050 ( -5.007 4.721 -3.881) 7.901 5.767 ( -5.057 10.242 1.646) 11.540 6.035 ( -10.149 2.423 1.301) 10.515 12.813 ( 6.437 -13.125 -0.245) 14.620 14.156 ( 1.196 0.547 6.751) 6.878 16.470 ( -3.154 4.753 0.431) 5.720 17.723 ( 2.763 -2.031 -1.179) 3.626 ======================= Grid point 102 (44/175) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 7.096 6.820 0.000) 9.842 2.398 ( -11.051 -6.262 -0.000) 12.702 2.526 ( -5.980 -16.101 0.000) 17.176 3.100 ( 18.638 2.230 0.000) 18.771 3.289 ( -20.432 -10.289 -0.000) 22.877 3.707 ( 12.949 17.504 -0.000) 21.774 4.355 ( 15.219 4.963 0.000) 16.008 4.570 ( 13.180 17.147 -0.000) 21.627 4.716 ( 0.605 -1.856 0.000) 1.952 5.878 ( 7.896 6.064 0.000) 9.956 6.038 ( 2.691 7.695 -0.000) 8.151 12.803 ( -13.686 -5.960 -0.000) 14.928 14.591 ( -5.338 -9.825 0.000) 11.182 16.541 ( 3.556 0.055 0.000) 3.556 17.568 ( 0.355 1.052 -0.000) 1.110 ======================= Grid point 103 (45/175) ======================= q-point: ( 0.04 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 5.248 6.100 0.018) 8.047 1.940 ( -6.419 -13.525 -2.875) 15.244 2.187 ( -12.169 -5.164 2.386) 13.433 2.679 ( -9.063 -19.776 -1.063) 21.779 3.453 ( 4.323 7.713 3.170) 9.393 4.157 ( 5.916 11.207 -7.353) 14.651 4.616 ( 4.585 8.273 -1.117) 9.525 4.805 ( -2.785 8.562 6.209) 10.937 5.122 ( 11.310 10.368 0.418) 15.349 6.086 ( 2.637 7.080 -1.203) 7.650 6.230 ( 4.927 2.643 0.790) 5.647 12.448 ( -4.603 -11.570 0.094) 12.452 14.298 ( -5.709 -3.229 -3.712) 7.537 16.594 ( 0.279 2.288 -0.291) 2.323 17.608 ( 0.578 -0.121 1.286) 1.415 ======================= Grid point 104 (46/175) ======================= q-point: ( 0.04 -0.71 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -2.073 4.772 -3.122) 6.068 1.872 ( 2.875 -12.693 -1.100) 13.061 2.103 ( 11.612 0.647 5.148) 12.719 2.476 ( -3.920 -19.718 4.576) 20.618 3.663 ( 2.668 8.163 3.141) 9.145 3.968 ( -4.353 5.008 -9.481) 11.572 4.576 ( -9.560 12.442 1.761) 15.789 4.802 ( -3.454 12.002 5.238) 13.543 5.289 ( -1.870 5.183 -2.644) 6.111 6.045 ( -3.242 10.218 -0.686) 10.742 6.210 ( -7.298 1.346 1.864) 7.652 12.457 ( 5.082 -11.547 -0.139) 12.617 14.109 ( -1.530 0.439 -0.008) 1.592 16.577 ( -1.269 2.643 0.091) 2.934 17.660 ( 1.378 -1.115 0.278) 1.794 ======================= Grid point 107 (47/175) ======================= q-point: ( 0.04 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 3.785 7.737 -2.102) 8.866 1.429 ( 46.948 4.317 -1.826) 47.181 2.644 ( -2.348 -18.973 1.476) 19.175 3.084 ( -14.586 -1.394 1.519) 14.731 3.589 ( 3.131 5.935 0.912) 6.772 3.725 ( 5.788 15.089 4.336) 16.732 3.973 ( 0.186 6.486 5.183) 8.305 4.188 ( -5.954 3.396 -4.654) 8.285 4.635 ( 7.985 -2.527 -3.335) 9.015 5.536 ( 5.940 6.302 2.651) 9.057 6.020 ( -0.213 10.476 -0.291) 10.482 13.409 ( -14.067 -0.764 0.262) 14.090 14.540 ( 2.578 -12.906 11.768) 17.655 16.306 ( 5.092 1.788 2.211) 5.833 17.627 ( -0.387 -0.985 -5.345) 5.449 ======================= Grid point 108 (48/175) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 6.317 5.202 0.000) 8.183 1.978 ( -14.931 -7.513 -0.000) 16.714 2.152 ( -4.423 -11.375 0.000) 12.205 2.689 ( -19.837 -10.282 -0.000) 22.343 3.421 ( 7.397 4.697 0.000) 8.762 4.242 ( 14.602 8.066 0.000) 16.681 4.666 ( 10.648 1.587 0.000) 10.765 4.691 ( 0.427 -1.682 0.000) 1.735 5.120 ( 13.450 11.071 0.000) 17.420 6.100 ( 5.627 3.284 0.000) 6.515 6.220 ( 3.674 4.163 -0.000) 5.552 12.447 ( -11.585 -4.548 -0.000) 12.445 14.339 ( -3.825 -6.638 0.000) 7.661 16.598 ( 2.186 0.034 0.000) 2.186 17.594 ( 0.149 1.015 -0.000) 1.026 ======================= Grid point 109 (49/175) ======================= q-point: ( 0.04 0.12 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.779 -9.110 -0.485) 9.156 1.800 ( 5.190 6.215 -0.503) 8.112 1.966 ( -2.955 -1.186 1.769) 3.643 2.181 ( -6.826 -14.653 0.782) 16.184 3.607 ( 2.359 1.649 2.965) 4.132 4.346 ( -0.229 4.072 -12.139) 12.805 4.815 ( 0.949 6.119 4.938) 7.920 4.874 ( -3.824 4.663 6.862) 9.135 5.435 ( 3.253 5.639 -2.601) 7.010 6.223 ( 0.360 3.748 0.582) 3.810 6.322 ( -1.547 3.518 -0.082) 3.844 12.221 ( 0.205 -6.557 0.017) 6.560 14.178 ( -2.376 -0.862 -1.908) 3.167 16.626 ( -0.245 1.046 -0.037) 1.075 17.617 ( 0.594 -0.294 0.617) 0.906 ======================= Grid point 113 (50/175) ======================= q-point: ( 0.04 -0.21 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 5.712 5.200 -1.011) 7.790 2.252 ( -0.151 -12.168 0.599) 12.183 2.369 ( 29.528 -0.086 -2.564) 29.639 2.759 ( -5.462 -3.555 2.375) 6.936 3.528 ( -21.193 -6.037 2.391) 22.165 3.783 ( 4.727 5.730 0.495) 7.445 4.185 ( 10.465 6.074 -0.683) 12.119 4.440 ( 8.940 3.361 6.396) 11.494 4.787 ( 8.121 3.679 -8.582) 12.374 5.772 ( 8.176 3.391 3.640) 9.570 6.185 ( 0.096 5.923 -1.958) 6.239 13.055 ( -18.336 -1.760 0.249) 18.422 14.354 ( 1.430 -10.281 5.909) 11.944 16.430 ( 5.688 0.101 0.475) 5.709 17.620 ( -0.383 0.837 -2.247) 2.429 ======================= Grid point 114 (51/175) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -9.657 -1.064 -0.000) 9.715 1.805 ( 6.487 5.784 0.000) 8.691 1.946 ( -1.466 -3.067 0.000) 3.400 2.173 ( -14.301 -7.875 -0.000) 16.326 3.577 ( 1.521 2.589 -0.000) 3.002 4.539 ( 7.261 0.516 0.000) 7.279 4.672 ( 0.732 -1.267 0.000) 1.463 4.825 ( 6.452 -2.314 0.000) 6.854 5.462 ( 6.298 3.341 0.000) 7.130 6.217 ( 2.780 0.281 0.000) 2.794 6.323 ( 4.312 -1.666 0.000) 4.623 12.221 ( -6.560 0.237 -0.000) 6.564 14.199 ( -0.968 -2.778 0.000) 2.942 16.627 ( 1.051 -0.282 0.000) 1.088 17.610 ( -0.255 0.710 -0.000) 0.754 ======================= Grid point 119 (52/175) ======================= q-point: ( 0.04 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 3.127 2.927 -1.134) 4.431 1.578 ( 45.587 1.170 -1.009) 45.614 2.104 ( -1.107 -6.416 -3.006) 7.171 2.968 ( -19.139 -1.492 1.844) 19.285 3.596 ( 9.642 -0.946 0.954) 9.736 3.802 ( -11.314 -2.121 1.762) 11.645 4.180 ( 2.350 -5.517 -0.462) 6.014 4.263 ( 1.418 7.727 2.539) 8.256 4.798 ( 10.484 0.351 -5.602) 11.892 5.595 ( 4.737 0.546 3.883) 6.149 6.276 ( 0.108 -1.939 -2.543) 3.200 13.367 ( -16.012 -0.599 0.388) 16.028 14.006 ( 6.950 -5.161 3.077) 9.188 16.338 ( 3.766 0.176 0.002) 3.770 17.682 ( -0.434 1.055 -1.100) 1.585 ======================= Grid point 120 (53/175) ======================= q-point: ( 0.04 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 6.757 4.443 -0.577) 8.108 2.008 ( -1.435 -6.846 -1.041) 7.072 2.217 ( -18.155 -2.304 0.816) 18.319 2.954 ( -22.872 -7.489 -0.863) 24.082 3.238 ( 25.770 3.642 -0.765) 26.037 3.996 ( 9.901 1.069 3.429) 10.532 4.440 ( 11.287 -2.260 -1.016) 11.555 4.587 ( 6.975 -1.487 1.714) 7.335 5.073 ( 10.986 4.681 -4.255) 12.677 5.964 ( 7.890 0.098 3.805) 8.760 6.232 ( 1.176 -2.423 -2.982) 4.018 12.689 ( -16.632 0.110 0.081) 16.632 14.205 ( 0.340 -6.588 2.517) 7.061 16.525 ( 4.362 -0.474 0.013) 4.388 17.636 ( -0.613 1.598 -0.863) 1.917 ======================= Grid point 125 (54/175) ======================= q-point: ( 0.04 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 5.037 -0.127 2.039) 5.436 2.060 ( -0.318 4.115 -6.708) 7.876 2.502 ( 34.882 2.016 -2.193) 35.009 2.579 ( -8.202 -1.694 3.252) 8.984 3.316 ( -19.659 -5.223 -3.433) 20.629 3.822 ( 6.499 -1.042 1.120) 6.677 4.146 ( 6.863 -9.167 1.437) 11.541 4.413 ( 5.264 0.612 1.546) 5.521 4.985 ( 10.434 -2.173 -3.465) 11.206 5.694 ( 7.373 -2.922 3.790) 8.790 6.160 ( 1.059 -10.103 -3.674) 10.802 13.039 ( -17.147 1.576 0.020) 17.220 14.040 ( 4.119 -2.764 -0.932) 5.048 16.416 ( 5.072 -1.325 0.174) 5.245 17.705 ( -1.022 2.552 -0.383) 2.776 ======================= Grid point 126 (55/175) ======================= q-point: ( 0.04 -0.21 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 5.206 -0.102 2.043) 5.594 1.900 ( -13.206 3.610 1.385) 13.760 2.004 ( 1.807 8.894 -3.888) 9.873 2.395 ( -19.734 -6.551 -3.053) 21.016 3.611 ( 5.519 3.671 -1.692) 6.841 4.164 ( 9.993 -4.933 8.758) 14.173 4.540 ( 11.920 -9.617 -1.408) 15.381 4.681 ( 6.873 -3.728 -6.115) 9.926 5.329 ( 8.712 0.061 1.218) 8.797 6.070 ( 8.014 -5.288 1.726) 9.755 6.165 ( 2.905 -6.603 -2.416) 7.608 12.459 ( -11.588 5.182 0.077) 12.694 14.122 ( 0.973 -3.224 0.863) 3.476 16.577 ( 2.616 -1.231 -0.000) 2.891 17.652 ( -1.109 1.579 -0.452) 1.981 ======================= Grid point 130 (56/175) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 2.766 -4.064 5.036) 7.037 1.531 ( 46.444 -2.808 2.282) 46.584 2.420 ( -1.441 11.715 -9.886) 15.396 2.956 ( -15.908 0.891 -3.099) 16.231 3.521 ( 4.296 -4.882 -3.343) 7.312 3.636 ( -0.038 -6.827 1.817) 7.065 3.814 ( 1.392 -13.044 -1.736) 13.232 4.324 ( -4.510 -6.957 1.425) 8.412 4.747 ( 10.597 -0.457 1.003) 10.654 5.461 ( 4.501 -4.766 0.428) 6.570 5.971 ( 0.888 -13.575 -3.074) 13.947 13.386 ( -14.287 1.053 -0.745) 14.345 14.016 ( 6.897 1.405 -9.269) 11.639 16.266 ( 4.151 -4.122 0.523) 5.873 17.788 ( -1.021 4.535 1.185) 4.797 ======================= Grid point 131 (57/175) ======================= q-point: ( 0.04 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 4.570 -3.258 4.471) 7.175 2.170 ( -7.559 7.289 -0.369) 10.508 2.389 ( -3.742 13.087 -6.873) 15.249 2.768 ( -18.079 -5.325 -6.181) 19.835 3.350 ( 30.007 1.811 1.389) 30.094 3.791 ( -1.065 -10.625 3.783) 11.329 4.100 ( 12.074 -13.230 -2.442) 18.077 4.481 ( 8.984 -7.650 -0.809) 11.828 5.106 ( 7.224 -3.452 1.668) 8.178 5.746 ( 8.702 -7.978 -0.425) 11.813 6.001 ( 3.706 -8.876 -1.937) 9.812 12.818 ( -12.928 6.598 0.220) 14.516 14.057 ( 2.019 -1.590 -3.090) 4.019 16.469 ( 4.425 -2.917 0.263) 5.307 17.730 ( -1.956 2.742 -0.278) 3.380 ======================= Grid point 136 (58/175) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 4.301 -4.580 6.187) 8.818 2.333 ( 26.494 -2.439 3.927) 26.894 2.573 ( 10.042 4.830 -5.532) 12.441 2.875 ( -2.721 9.962 -6.998) 12.474 3.193 ( -7.525 -14.804 -3.015) 16.878 3.421 ( -4.390 -15.330 -3.527) 16.331 3.789 ( 10.796 -5.563 -4.118) 12.824 4.137 ( 3.772 -10.149 3.160) 11.279 4.895 ( 4.834 -0.501 2.657) 5.539 5.464 ( 7.987 -7.695 -2.012) 11.272 5.778 ( 3.797 -9.678 -1.762) 10.544 13.171 ( -11.819 4.955 0.086) 12.816 14.132 ( 3.646 -0.429 -11.424) 12.000 16.272 ( 6.389 -6.047 0.388) 8.805 17.843 ( -2.865 4.573 0.941) 5.478 ======================= Grid point 141 (59/175) ======================= q-point: ( 0.04 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 3.951 -6.634 9.347) 12.124 1.320 ( 50.062 -3.827 3.865) 50.357 2.228 ( 0.889 -44.742 1.651) 44.781 3.108 ( -8.627 1.094 -5.953) 10.539 3.286 ( -2.772 7.435 -5.511) 9.661 3.565 ( 5.257 -6.766 -4.603) 9.726 3.572 ( 10.662 4.089 -6.070) 12.932 3.954 ( -8.050 -9.797 -3.318) 13.106 4.800 ( 2.308 2.783 2.530) 4.413 5.194 ( 6.074 -9.414 -0.786) 11.231 5.588 ( 2.459 -8.021 -2.905) 8.878 13.442 ( -9.190 1.586 -0.073) 9.326 14.337 ( 8.302 -6.128 -24.700) 26.768 15.980 ( 6.915 -10.382 -0.412) 12.481 17.967 ( -3.493 7.466 4.555) 9.418 ======================= Grid point 151 (60/175) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -10.742 -0.000 -0.000) 10.742 0.603 ( -14.236 -0.000 -0.000) 14.236 2.200 ( -50.507 -0.000 -0.000) 50.507 3.379 ( -0.996 -0.000 -0.000) 0.996 3.426 ( -0.858 -0.000 -0.000) 0.858 3.495 ( 19.892 0.000 0.000) 19.892 3.568 ( -7.149 -0.000 -0.000) 7.149 4.382 ( 0.608 0.000 0.000) 0.608 4.699 ( 4.644 0.000 0.000) 4.644 5.139 ( -11.334 -0.000 -0.000) 11.334 5.683 ( -6.331 -0.000 -0.000) 6.331 13.562 ( -0.053 -0.000 -0.000) 0.053 15.266 ( 12.941 0.000 0.000) 12.941 16.272 ( -0.592 -0.000 -0.000) 0.592 17.522 ( -0.562 -0.000 -0.000) 0.562 ======================= Grid point 152 (61/175) ======================= q-point: ( 0.08 0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 0.000 -0.000 11.140) 11.140 0.234 ( 0.000 -0.000 11.140) 11.140 0.383 ( 0.000 -0.000 18.159) 18.159 3.320 ( -0.000 0.000 -3.402) 3.402 3.320 ( -0.000 0.000 -3.402) 3.402 3.410 ( -0.000 0.000 -1.123) 1.123 3.410 ( -0.000 0.000 -1.123) 1.123 3.970 ( -0.000 0.000 -0.803) 0.803 4.809 ( 0.000 -0.000 1.704) 1.704 4.809 ( 0.000 -0.000 1.704) 1.704 5.413 ( -0.000 0.000 -1.529) 1.529 13.561 ( 0.000 -0.000 0.006) 0.006 13.561 ( 0.000 -0.000 0.006) 0.006 15.571 ( 0.000 -0.000 2.871) 2.871 18.296 ( -0.000 0.000 -1.994) 1.994 ======================= Grid point 153 (62/175) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 482 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 7.311 -0.000 6.514) 9.792 0.883 ( 6.794 -0.000 10.311) 12.348 2.222 ( 46.398 0.000 1.346) 46.418 3.259 ( 1.432 0.000 -4.771) 4.981 3.316 ( -7.115 0.000 -7.236) 10.148 3.380 ( -4.710 0.000 -5.206) 7.020 3.521 ( 7.062 0.000 -2.192) 7.394 4.050 ( 10.375 0.000 -6.597) 12.295 4.767 ( -4.437 -0.000 2.683) 5.185 5.134 ( 9.632 0.000 0.052) 9.632 5.564 ( 8.951 0.000 -3.416) 9.581 13.562 ( 0.037 0.000 -0.004) 0.037 14.219 ( 10.321 0.000 -25.966) 27.942 15.909 ( 10.876 0.000 0.876) 10.911 18.003 ( -8.617 -0.000 4.023) 9.510 ======================= Grid point 154 (63/175) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 4.024 -0.000 2.590) 4.785 1.250 ( 3.989 -0.000 5.156) 6.519 2.433 ( -11.935 0.000 -11.034) 16.255 3.254 ( 2.152 0.000 -2.314) 3.160 3.285 ( 1.651 0.000 -1.936) 2.545 3.672 ( 12.189 0.000 3.810) 12.770 3.815 ( 10.308 0.000 -3.199) 10.793 4.432 ( 13.972 0.000 -1.980) 14.111 4.583 ( -7.881 -0.000 2.853) 8.381 5.417 ( 4.730 0.000 0.837) 4.803 5.962 ( 14.020 0.000 -3.407) 14.428 13.563 ( 0.031 0.000 -0.013) 0.034 13.914 ( -1.600 0.000 -10.652) 10.772 16.223 ( 4.325 0.000 0.830) 4.404 17.798 ( -4.806 -0.000 1.161) 4.944 ======================= Grid point 155 (64/175) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 482 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -1.264 0.000 -1.243) 1.773 1.330 ( -2.878 -0.000 -1.292) 3.155 2.115 ( 6.729 0.000 -3.259) 7.477 3.317 ( 0.943 -0.000 0.801) 1.237 3.320 ( 1.167 -0.000 1.782) 2.131 3.937 ( -0.784 -0.000 5.636) 5.691 4.145 ( 8.951 0.000 -2.782) 9.373 4.291 ( -8.724 -0.000 1.631) 8.875 4.663 ( 0.024 0.000 -5.684) 5.684 5.547 ( -0.699 -0.000 3.649) 3.716 6.275 ( 2.081 0.000 -2.568) 3.305 13.564 ( 0.010 -0.000 0.015) 0.018 13.900 ( 6.150 -0.000 3.608) 7.130 16.299 ( -0.321 -0.000 0.005) 0.321 17.686 ( -1.081 0.000 -1.147) 1.576 ======================= Grid point 156 (65/175) ======================= q-point: ( 0.08 -0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -6.492 -0.000 -2.533) 6.969 1.080 ( -8.011 -0.000 -2.366) 8.353 2.667 ( 19.952 0.000 0.732) 19.966 3.360 ( -1.541 -0.000 0.979) 1.826 3.383 ( -0.558 -0.000 2.670) 2.728 3.725 ( -21.294 -0.000 4.969) 21.867 3.910 ( -10.423 -0.000 1.263) 10.500 4.390 ( -3.054 0.000 -2.944) 4.242 4.465 ( 8.346 0.000 -2.154) 8.620 5.475 ( -6.572 -0.000 2.412) 7.000 6.023 ( -10.520 -0.000 -0.087) 10.521 13.564 ( -0.037 -0.000 0.018) 0.041 14.502 ( 14.027 -0.000 13.140) 19.220 16.252 ( -2.361 -0.000 2.066) 3.138 17.631 ( 1.154 0.000 -5.666) 5.782 ======================= Grid point 164 (66/175) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 8.580 8.580 4.619) 12.983 2.114 ( 19.958 19.958 1.642) 28.273 2.327 ( 26.876 26.876 0.521) 38.012 3.087 ( -5.462 -5.462 -4.500) 8.939 3.256 ( -9.503 -9.503 -2.038) 13.592 3.759 ( 7.446 7.446 4.743) 11.550 3.802 ( 7.613 7.613 -4.834) 11.802 3.919 ( -6.750 -6.750 -8.141) 12.546 4.779 ( -0.054 -0.054 1.712) 1.713 5.379 ( 9.499 9.499 -1.083) 13.477 5.705 ( 4.655 4.655 -1.801) 6.825 13.277 ( -7.116 -7.116 0.141) 10.064 14.891 ( -4.739 -4.739 -19.397) 20.522 16.266 ( 8.029 8.029 -9.979) 15.117 17.703 ( -3.653 -3.653 11.571) 12.672 ======================= Grid point 165 (67/175) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 868 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 5.809 5.232 3.279) 8.478 2.314 ( 1.563 22.640 1.887) 22.772 2.540 ( -10.678 10.727 -3.781) 15.601 2.798 ( -7.719 -7.224 -3.724) 11.209 3.480 ( 2.117 -14.835 -7.240) 16.642 3.636 ( 9.763 1.098 2.433) 10.121 4.015 ( 8.602 11.658 -3.315) 14.862 4.284 ( 8.312 6.523 1.499) 10.671 4.859 ( 3.014 6.186 4.691) 8.328 5.623 ( 4.684 8.897 -2.737) 10.421 6.024 ( 11.519 0.867 -0.513) 11.563 13.096 ( -3.093 -16.032 -0.216) 16.329 14.329 ( -5.904 1.702 -11.743) 13.254 16.381 ( 3.155 6.158 -1.442) 7.067 17.709 ( -3.021 -1.502 3.787) 5.072 ======================= Grid point 166 (68/175) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 444 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 0.000 4.940 0.000) 4.940 2.106 ( -0.000 -1.981 0.000) 1.981 2.510 ( -0.000 45.956 -0.000) 45.956 2.558 ( 0.000 -20.311 0.000) 20.311 3.408 ( 0.000 -20.054 0.000) 20.054 3.806 ( 0.000 5.361 0.000) 5.361 4.281 ( -0.000 7.991 0.000) 7.991 4.321 ( 0.000 7.937 -0.000) 7.937 5.060 ( 0.000 9.360 0.000) 9.360 5.674 ( 0.000 8.069 0.000) 8.069 6.305 ( 0.000 0.135 0.000) 0.135 13.024 ( 0.000 -18.133 0.000) 18.133 14.078 ( 0.000 3.739 0.000) 3.739 16.429 ( 0.000 5.222 0.000) 5.222 17.681 ( 0.000 -0.806 0.000) 0.806 ======================= Grid point 170 (69/175) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 5.022 11.063 -0.000) 12.149 1.318 ( 49.515 4.836 0.000) 49.751 2.964 ( -6.681 24.251 -0.000) 25.155 3.064 ( -2.618 -20.978 0.000) 21.141 3.303 ( -7.456 10.679 -0.000) 13.024 3.605 ( 12.652 4.172 0.000) 13.322 3.854 ( 9.985 10.564 -0.000) 14.536 4.168 ( -15.795 -3.782 -0.000) 16.242 4.679 ( 4.780 -3.991 0.000) 6.227 5.411 ( 6.644 9.188 -0.000) 11.339 5.830 ( -0.173 8.955 -0.000) 8.957 13.425 ( -12.348 -0.740 -0.000) 12.370 14.973 ( -1.416 -14.791 0.000) 14.858 16.344 ( 5.803 -0.404 0.000) 5.817 17.538 ( 0.142 0.966 -0.000) 0.976 ======================= Grid point 171 (70/175) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 7.468 7.468 1.655) 10.690 2.447 ( -4.356 -4.356 -4.280) 7.501 2.844 ( -11.108 -11.108 2.442) 15.898 3.072 ( 6.606 6.606 1.763) 9.507 3.248 ( 17.424 17.424 -3.885) 24.946 3.498 ( -9.239 -9.239 -2.147) 13.241 4.180 ( 9.214 9.214 -4.594) 13.817 4.224 ( 15.506 15.506 0.825) 21.944 4.789 ( 0.596 0.596 4.139) 4.224 5.725 ( 8.224 8.224 -1.315) 11.704 5.903 ( 5.509 5.509 -0.447) 7.804 12.952 ( -9.375 -9.375 0.204) 13.260 14.656 ( -6.678 -6.678 -10.282) 13.961 16.478 ( 3.612 3.612 -3.556) 6.224 17.619 ( -1.037 -1.037 5.458) 5.652 ======================= Grid point 172 (71/175) ======================= q-point: ( 0.08 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 4.768 5.799 1.491) 7.654 2.126 ( -4.862 -9.958 -1.776) 11.223 2.336 ( -11.732 -9.633 -1.222) 15.229 3.046 ( -2.420 -19.969 -3.227) 20.372 3.223 ( 0.672 25.287 2.963) 25.468 3.861 ( 5.026 5.454 -2.554) 7.844 4.393 ( 7.194 11.389 -1.620) 13.568 4.580 ( -0.427 14.642 -0.542) 14.659 5.074 ( 6.645 5.382 5.575) 10.208 5.870 ( 2.037 9.760 -2.820) 10.362 6.225 ( 7.033 0.623 0.877) 7.115 12.717 ( -3.163 -15.835 0.015) 16.148 14.232 ( -4.798 -0.363 -5.873) 7.592 16.520 ( 0.796 4.459 -0.479) 4.554 17.653 ( -0.600 -0.880 1.831) 2.119 ======================= Grid point 173 (72/175) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -3.338 5.301 -2.707) 6.824 2.099 ( 2.950 -8.925 1.154) 9.470 2.278 ( 10.141 -9.846 4.041) 14.701 2.966 ( -2.213 -19.215 4.411) 19.839 3.280 ( 1.155 28.145 -2.220) 28.256 3.842 ( -3.081 1.297 -1.041) 3.502 4.359 ( -9.124 12.417 1.617) 15.493 4.577 ( -0.057 13.858 0.065) 13.858 5.156 ( -4.905 5.335 -2.160) 7.562 5.834 ( -2.088 10.378 0.475) 10.597 6.224 ( -8.128 0.666 1.039) 8.221 12.718 ( 3.318 -15.573 -0.078) 15.922 14.132 ( 1.071 0.836 3.502) 3.756 16.512 ( -1.304 4.440 0.256) 4.635 17.680 ( 1.562 -1.183 -0.721) 2.088 ======================= Grid point 174 (73/175) ======================= q-point: ( 0.08 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -6.112 6.112 -3.587) 9.358 2.362 ( 6.352 -6.352 3.533) 9.653 2.858 ( 9.812 -9.812 1.279) 13.936 3.112 ( -6.177 6.177 9.321) 12.775 3.143 ( -9.823 9.823 -4.828) 14.707 3.456 ( -2.942 2.942 1.662) 4.480 4.075 ( -8.640 8.640 5.237) 13.294 4.248 ( -13.551 13.551 -1.466) 19.219 4.885 ( -2.334 2.334 -4.738) 5.775 5.687 ( -8.383 8.383 2.370) 12.090 5.890 ( -6.013 6.013 0.783) 8.540 12.958 ( 9.359 -9.359 -0.337) 13.240 14.404 ( 2.883 -2.883 12.984) 13.609 16.414 ( -5.211 5.211 2.296) 7.719 17.727 ( 2.892 -2.892 -4.257) 5.904 ======================= Grid point 176 (74/175) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 6.516 7.600 -0.000) 10.011 2.276 ( 35.030 3.171 0.000) 35.173 2.612 ( -3.220 -19.281 0.000) 19.548 2.852 ( -6.550 -3.725 -0.000) 7.535 3.585 ( 0.871 16.000 -0.000) 16.024 3.696 ( -21.121 -7.127 -0.000) 22.291 4.044 ( 15.980 7.411 0.000) 17.615 4.326 ( 12.553 14.954 -0.000) 19.524 4.685 ( 2.802 -3.088 0.000) 4.170 5.715 ( 8.549 6.394 0.000) 10.676 6.011 ( 0.337 9.154 -0.000) 9.160 13.101 ( -16.650 -2.749 -0.000) 16.875 14.666 ( -2.189 -12.963 0.000) 13.147 16.449 ( 5.816 -0.726 0.000) 5.861 17.563 ( 0.154 1.337 -0.000) 1.346 ======================= Grid point 177 (75/175) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 6.098 6.098 0.239) 8.628 2.108 ( -10.565 -10.565 -4.295) 15.546 2.417 ( -10.540 -10.540 3.065) 15.217 2.904 ( -14.773 -14.773 -3.085) 21.119 3.356 ( 6.500 6.500 3.635) 9.885 3.970 ( 13.338 13.338 -4.037) 19.290 4.501 ( 7.259 7.259 -4.333) 11.143 4.832 ( 1.663 1.663 7.943) 8.284 4.844 ( 15.170 15.170 -1.056) 21.479 6.004 ( 6.112 6.112 -0.694) 8.672 6.118 ( 5.363 5.363 -0.046) 7.585 12.582 ( -9.292 -9.292 0.174) 13.142 14.411 ( -5.726 -5.726 -5.457) 9.765 16.577 ( 1.716 1.716 -0.859) 2.574 17.603 ( 0.006 0.006 2.183) 2.183 ======================= Grid point 178 (76/175) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 868 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 3.040 5.659 -0.522) 6.445 1.850 ( 0.509 -14.532 -0.621) 14.555 2.025 ( -4.944 -1.546 1.317) 5.345 2.553 ( -4.125 -20.682 1.207) 21.124 3.608 ( 2.906 9.229 4.644) 10.732 4.013 ( -0.465 5.393 -9.374) 10.824 4.690 ( -0.717 10.800 1.338) 10.906 4.839 ( -2.311 14.852 3.776) 15.498 5.279 ( 3.360 4.823 0.006) 5.878 6.075 ( -0.261 9.637 -1.401) 9.742 6.299 ( -0.959 0.807 1.315) 1.816 12.406 ( 0.171 -12.297 -0.003) 12.298 14.148 ( -2.583 -0.577 -2.145) 3.407 16.592 ( -0.257 2.560 -0.025) 2.573 17.641 ( 0.603 -0.660 0.692) 1.130 ======================= Grid point 179 (77/175) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -4.651 4.651 -3.365) 7.389 1.982 ( 8.816 -8.816 0.921) 12.501 2.445 ( 9.268 -9.268 2.038) 13.265 2.631 ( 9.277 -9.277 9.830) 16.394 3.638 ( -7.056 7.056 -9.295) 13.637 3.760 ( -4.885 4.885 4.318) 8.147 4.394 ( -12.122 12.122 1.958) 17.255 4.753 ( -12.134 12.134 3.431) 17.499 5.127 ( -3.922 3.922 -5.649) 7.916 5.955 ( -7.907 7.907 1.514) 11.285 6.101 ( -5.248 5.248 0.848) 7.470 12.593 ( 9.426 -9.426 -0.303) 13.334 14.151 ( 0.838 -0.838 4.787) 4.932 16.544 ( -2.805 2.805 0.441) 3.991 17.685 ( 1.738 -1.738 -0.962) 2.639 ======================= Grid point 182 (78/175) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 6.751 5.070 0.000) 8.443 2.221 ( -2.776 -14.476 0.000) 14.740 2.289 ( -16.173 -4.674 -0.000) 16.835 3.109 ( -22.970 -8.636 -0.000) 24.539 3.156 ( 22.316 3.465 0.000) 22.583 3.949 ( 12.901 8.070 0.000) 15.217 4.422 ( 13.630 2.058 0.000) 13.784 4.671 ( 1.731 -2.796 0.000) 3.288 4.852 ( 13.863 11.626 0.000) 18.092 5.971 ( 7.629 3.540 0.000) 8.410 6.171 ( 1.406 4.959 -0.000) 5.155 12.717 ( -16.186 -2.947 -0.000) 16.452 14.402 ( -2.378 -9.454 0.000) 9.748 16.535 ( 4.293 -0.511 0.000) 4.323 17.593 ( -0.035 1.512 -0.000) 1.512 ======================= Grid point 183 (79/175) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 5.654 5.654 -0.219) 7.999 1.719 ( -8.546 -8.546 -1.472) 12.175 2.076 ( -6.503 -6.503 2.327) 9.486 2.360 ( -12.642 -12.642 -0.788) 17.895 3.551 ( 3.529 3.529 3.297) 5.982 4.307 ( 4.502 4.502 -10.989) 12.700 4.748 ( 5.455 5.455 2.624) 8.149 4.901 ( 1.406 1.406 8.112) 8.352 5.318 ( 8.703 8.703 -2.408) 12.541 6.190 ( 3.370 3.370 0.481) 4.790 6.295 ( 3.479 3.479 -0.321) 4.930 12.277 ( -5.943 -5.943 0.075) 8.405 14.233 ( -3.263 -3.263 -2.731) 5.362 16.622 ( 0.722 0.722 -0.136) 1.031 17.609 ( 0.219 0.219 0.889) 0.941 ======================= Grid point 184 (80/175) ======================= q-point: ( 0.08 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 6.639 -6.639 -0.517) 9.404 1.762 ( -3.762 3.762 -2.680) 5.958 2.116 ( 5.077 -5.077 1.689) 7.376 2.164 ( 6.246 -6.246 5.379) 10.343 3.721 ( -0.048 0.048 5.503) 5.504 4.058 ( -3.487 3.487 -11.824) 12.812 4.781 ( -8.362 8.362 1.767) 11.958 4.979 ( -5.705 5.705 8.267) 11.552 5.363 ( -2.201 2.201 -4.968) 5.862 6.227 ( -5.993 5.993 -0.393) 8.485 6.234 ( -2.724 2.724 1.478) 4.127 12.283 ( 6.211 -6.211 -0.076) 8.783 14.117 ( -0.551 0.551 -0.833) 1.141 16.613 ( -1.162 1.162 0.058) 1.644 17.642 ( 0.790 -0.790 0.373) 1.179 ======================= Grid point 187 (81/175) ======================= q-point: ( 0.08 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 3.454 5.348 -1.438) 6.527 1.504 ( 45.844 3.315 -1.452) 45.987 2.297 ( -1.186 -16.131 -0.779) 16.194 3.049 ( -17.255 -2.070 1.909) 17.483 3.632 ( 10.275 0.589 1.570) 10.411 3.899 ( -12.800 0.090 5.022) 13.750 4.088 ( -2.392 7.855 -1.255) 8.306 4.277 ( 6.844 3.636 2.746) 8.222 4.618 ( 9.671 0.988 -7.495) 12.275 5.635 ( 5.494 3.875 3.478) 7.570 6.187 ( -0.184 5.781 -1.792) 6.055 13.393 ( -15.292 -0.882 0.350) 15.321 14.292 ( 4.601 -12.349 7.031) 14.937 16.328 ( 4.318 0.716 0.364) 4.392 17.627 ( -0.247 0.842 -2.604) 2.748 ======================= Grid point 188 (82/175) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 6.936 5.142 0.000) 8.634 1.887 ( -16.026 -1.686 -0.000) 16.114 1.975 ( -1.410 -6.139 0.000) 6.299 2.514 ( -20.582 -8.279 -0.000) 22.184 3.510 ( 6.667 4.562 0.000) 8.079 4.325 ( 14.656 0.694 0.000) 14.672 4.649 ( 11.109 -3.377 0.000) 11.611 4.650 ( 1.575 -2.464 0.000) 2.924 5.279 ( 12.122 5.612 0.000) 13.358 6.138 ( 5.360 0.569 0.000) 5.390 6.239 ( 3.639 -2.873 0.000) 4.636 12.406 ( -12.371 0.345 -0.000) 12.376 14.221 ( -1.129 -5.404 0.000) 5.521 16.593 ( 2.583 -0.518 0.000) 2.634 17.617 ( -0.443 1.374 -0.000) 1.444 ======================= Grid point 189 (83/175) ======================= q-point: ( 0.08 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.000 -0.000 0.030) 0.030 1.905 ( 0.000 0.000 -0.958) 0.958 1.946 ( -0.000 -0.000 1.920) 1.920 1.998 ( -0.000 -0.000 0.789) 0.789 3.621 ( -0.000 -0.000 3.080) 3.080 4.383 ( -0.000 -0.000 -12.764) 12.764 4.884 ( 0.000 0.000 10.809) 10.809 4.909 ( -0.000 -0.000 1.914) 1.914 5.489 ( -0.000 -0.000 -3.071) 3.071 6.256 ( -0.000 -0.000 1.163) 1.163 6.365 ( -0.000 -0.000 -0.557) 0.557 12.157 ( -0.000 -0.000 0.019) 0.019 14.169 ( -0.000 -0.000 -1.817) 1.817 16.636 ( -0.000 -0.000 -0.042) 0.042 17.614 ( -0.000 -0.000 0.584) 0.584 ======================= Grid point 195 (84/175) ======================= q-point: ( 0.08 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 5.863 3.983 -1.176) 7.185 2.030 ( -0.958 -8.591 -1.678) 8.806 2.408 ( 26.636 2.440 -1.767) 26.806 2.700 ( -0.952 -2.616 2.790) 3.941 3.400 ( -22.039 -7.145 -0.205) 23.169 3.842 ( 7.569 0.845 0.483) 7.632 4.261 ( 6.394 0.918 -0.014) 6.460 4.455 ( 6.918 -0.387 5.463) 8.823 4.861 ( 10.910 3.119 -7.214) 13.447 5.812 ( 7.655 0.641 4.343) 8.824 6.217 ( 0.442 -3.073 -3.223) 4.475 13.033 ( -18.473 -0.448 0.237) 18.480 14.173 ( 3.230 -8.217 2.872) 9.285 16.429 ( 5.232 -0.183 0.003) 5.235 17.648 ( -0.545 1.940 -1.031) 2.263 ======================= Grid point 196 (85/175) ======================= q-point: ( 0.08 -0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -7.766 7.766 -0.000) 10.983 1.836 ( 2.450 -2.450 0.000) 3.465 2.021 ( -3.286 3.286 -0.000) 4.647 2.062 ( -3.637 3.637 -0.000) 5.143 3.616 ( -1.134 1.134 -0.000) 1.604 4.480 ( 6.688 -6.688 0.000) 9.459 4.641 ( 1.960 -1.960 0.000) 2.771 4.723 ( 8.180 -8.180 0.000) 11.568 5.469 ( 2.895 -2.895 0.000) 4.095 6.195 ( 2.479 -2.479 0.000) 3.506 6.234 ( 6.771 -6.771 0.000) 9.576 12.285 ( -6.307 6.307 -0.000) 8.919 14.157 ( 1.623 -1.623 0.000) 2.295 16.613 ( 1.213 -1.213 0.000) 1.715 17.626 ( -0.958 0.958 -0.000) 1.355 ======================= Grid point 201 (86/175) ======================= q-point: ( 0.08 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 3.075 0.265 1.419) 3.397 1.586 ( 45.981 -0.342 0.000) 45.983 2.068 ( -0.324 2.921 -7.652) 8.197 2.939 ( -18.923 -1.399 0.579) 18.984 3.556 ( 6.197 -3.322 -0.459) 7.046 3.730 ( -8.047 -4.895 -1.028) 9.475 4.048 ( 4.561 -7.998 2.851) 9.639 4.383 ( -2.534 3.225 1.308) 4.305 4.767 ( 11.739 -2.774 -3.972) 12.699 5.578 ( 4.392 -2.362 4.038) 6.417 6.144 ( 0.575 -11.095 -4.111) 11.846 13.362 ( -15.518 0.112 -0.136) 15.519 13.927 ( 7.476 -3.057 -1.149) 8.158 16.328 ( 3.599 -1.252 0.437) 3.836 17.721 ( -0.588 2.910 -0.471) 3.005 ======================= Grid point 202 (87/175) ======================= q-point: ( 0.08 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 6.624 1.948 0.845) 6.956 1.963 ( 0.942 3.396 -3.198) 4.759 2.217 ( -17.426 2.205 0.808) 17.584 2.807 ( -22.063 -7.664 -2.471) 23.487 3.307 ( 28.156 3.416 -0.209) 28.363 3.973 ( 7.855 -3.349 2.718) 8.961 4.325 ( 9.383 -9.452 0.502) 13.327 4.551 ( 6.355 -3.050 -1.158) 7.143 5.128 ( 11.464 1.194 -1.790) 11.664 5.926 ( 7.117 -4.884 4.138) 9.572 6.110 ( 2.574 -8.830 -4.101) 10.071 12.723 ( -15.426 3.447 0.103) 15.807 14.096 ( 1.872 -4.701 0.620) 5.098 16.510 ( 4.192 -1.120 0.065) 4.340 17.673 ( -1.112 2.203 -0.512) 2.520 ======================= Grid point 207 (88/175) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 868 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 4.346 -2.554 4.304) 6.628 2.218 ( 0.474 11.260 -7.746) 13.676 2.497 ( 41.584 -2.321 3.181) 41.770 2.605 ( -11.349 4.453 -3.051) 12.567 3.208 ( -16.942 -5.916 -5.726) 18.837 3.779 ( 5.012 -4.087 1.117) 6.563 3.901 ( 6.527 -16.877 0.702) 18.109 4.352 ( 4.104 -6.883 0.816) 8.055 4.943 ( 9.486 -1.337 -0.377) 9.587 5.599 ( 6.497 -7.146 1.808) 9.826 5.936 ( 2.914 -11.611 -3.512) 12.476 13.088 ( -14.780 3.483 -0.071) 15.185 13.997 ( 4.384 -1.851 -3.882) 6.142 16.374 ( 5.124 -3.085 0.757) 6.028 17.765 ( -1.608 3.531 -0.501) 3.912 ======================= Grid point 208 (89/175) ======================= q-point: ( 0.08 0.75 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 3.505 -3.505 2.863) 5.725 2.031 ( -9.425 9.425 2.507) 13.562 2.251 ( -5.552 5.552 -6.197) 10.003 2.303 ( -7.161 7.161 -3.770) 10.807 3.655 ( 0.909 -0.909 -1.140) 1.718 4.007 ( 11.507 -11.507 6.952) 17.696 4.309 ( 13.574 -13.574 -1.666) 19.268 4.581 ( 6.150 -6.150 -4.124) 9.626 5.278 ( 5.475 -5.475 1.780) 7.945 5.902 ( 9.818 -9.818 -0.838) 13.910 6.063 ( 4.801 -4.801 -0.684) 6.824 12.603 ( -9.557 9.557 0.130) 13.516 14.068 ( 2.431 -2.431 -0.140) 3.441 16.541 ( 2.541 -2.541 0.131) 3.596 17.685 ( -1.800 1.800 -0.436) 2.583 ======================= Grid point 212 (90/175) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 2.712 -4.434 6.971) 8.695 1.469 ( 47.508 -3.481 3.252) 47.746 2.609 ( -2.639 4.183 -8.598) 9.918 2.995 ( -9.471 3.741 -5.299) 11.479 3.268 ( -0.592 -21.678 1.083) 21.713 3.507 ( 2.933 -6.095 -1.787) 6.997 3.600 ( 2.820 -7.339 -4.925) 9.277 4.127 ( -2.052 -10.859 -0.102) 11.051 4.788 ( 5.683 3.506 2.134) 7.010 5.342 ( 4.380 -7.543 -0.309) 8.729 5.722 ( 1.993 -11.561 -2.966) 12.101 13.409 ( -12.091 1.328 -0.542) 12.176 14.024 ( 7.190 -1.033 -12.412) 14.381 16.160 ( 4.609 -6.718 1.421) 8.270 17.888 ( -1.671 5.601 0.566) 5.872 ======================= Grid point 213 (91/175) ======================= q-point: ( 0.08 0.58 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.952 -3.952 5.167) 7.611 2.322 ( -8.048 8.048 1.753) 11.516 2.652 ( -4.296 4.296 -10.286) 11.946 2.712 ( -8.084 8.084 -5.035) 12.492 3.338 ( 17.053 -17.053 3.615) 24.385 3.418 ( 13.517 -13.517 -0.462) 19.121 3.884 ( 9.100 -9.100 -4.009) 13.479 4.319 ( 7.880 -7.880 1.733) 11.278 5.034 ( 4.167 -4.167 2.347) 6.344 5.573 ( 8.839 -8.839 -2.692) 12.786 5.856 ( 6.441 -6.441 -0.728) 9.138 12.972 ( -9.322 9.322 0.292) 13.187 14.022 ( 2.281 -2.281 -4.910) 5.875 16.396 ( 4.662 -4.662 0.840) 6.646 17.785 ( -2.864 2.864 -0.645) 4.101 ======================= Grid point 218 (92/175) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 4.080 -4.080 7.725) 9.642 2.244 ( 17.641 -17.641 4.542) 25.358 2.375 ( 23.229 -23.229 1.989) 32.911 2.859 ( -1.776 1.776 -5.229) 5.801 3.117 ( -5.832 5.832 -4.676) 9.481 3.305 ( -1.023 1.023 -14.180) 14.254 3.667 ( 8.030 -8.030 -5.050) 12.428 3.987 ( 4.541 -4.541 5.129) 8.219 4.887 ( 0.809 -0.809 2.773) 3.000 5.305 ( 8.126 -8.126 -2.243) 11.708 5.626 ( 6.208 -6.208 -1.597) 8.923 13.286 ( -6.963 6.963 0.251) 9.850 14.088 ( 4.440 -4.440 -13.138) 14.561 16.140 ( 7.187 -7.187 1.618) 10.292 17.929 ( -4.150 4.150 0.038) 5.869 ======================= Grid point 223 (93/175) ======================= q-point: ( 0.08 0.25 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 4.344 -4.344 12.426) 13.861 1.234 ( 26.533 -26.533 4.303) 37.770 1.289 ( 28.018 -28.018 3.969) 39.821 3.157 ( -3.766 3.766 -6.346) 8.284 3.358 ( -1.450 1.450 -3.388) 3.960 3.448 ( 5.292 -5.292 -3.662) 8.332 3.593 ( 7.961 -7.961 -18.193) 21.395 3.850 ( -3.046 3.046 3.270) 5.408 4.837 ( -0.675 0.675 2.594) 2.764 5.021 ( 7.406 -7.406 0.295) 10.477 5.468 ( 4.335 -4.335 -3.070) 6.857 13.490 ( -3.676 3.676 0.080) 5.200 14.105 ( 16.649 -16.649 -22.885) 32.834 15.797 ( 7.361 -7.361 2.907) 10.808 18.101 ( -5.764 5.764 1.636) 8.313 ======================= Grid point 227 (94/175) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -8.996 -0.000 -0.000) 8.996 0.856 ( -11.820 -0.000 -0.000) 11.820 3.055 ( -35.738 -0.000 -0.000) 35.738 3.088 ( 21.777 0.000 0.000) 21.777 3.399 ( -0.961 -0.000 -0.000) 0.961 3.461 ( -4.321 -0.000 -0.000) 4.321 3.729 ( -9.359 -0.000 -0.000) 9.359 4.370 ( 0.673 0.000 0.000) 0.673 4.589 ( 6.716 0.000 0.000) 6.716 5.342 ( -9.541 -0.000 -0.000) 9.541 5.834 ( -9.104 -0.000 -0.000) 9.104 13.563 ( -0.056 -0.000 -0.000) 0.056 14.980 ( 16.296 0.000 0.000) 16.296 16.279 ( -0.141 -0.000 -0.000) 0.141 17.537 ( -1.003 -0.000 -0.000) 1.003 ======================= Grid point 229 (95/175) ======================= q-point: ( 0.12 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 5.326 -0.000 8.600) 10.115 0.771 ( 4.447 -0.000 13.929) 14.621 1.239 ( 53.115 0.000 4.239) 53.284 3.237 ( 0.838 0.000 -5.123) 5.191 3.331 ( 2.247 0.000 -4.577) 5.099 3.415 ( 3.844 0.000 -2.119) 4.389 3.440 ( 5.339 0.000 -13.810) 14.806 3.915 ( 0.557 0.000 -0.409) 0.691 4.832 ( -2.267 -0.000 2.576) 3.431 4.949 ( 8.590 0.000 1.318) 8.691 5.425 ( 5.344 0.000 -3.082) 6.169 13.561 ( 0.021 0.000 0.007) 0.022 13.867 ( 23.788 0.000 -16.533) 28.969 15.724 ( 7.064 -0.000 4.300) 8.270 18.162 ( -7.040 -0.000 -0.426) 7.053 ======================= Grid point 230 (96/175) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 5.328 -0.000 4.015) 6.672 1.168 ( 4.321 -0.000 7.262) 8.450 2.633 ( -4.523 0.000 -10.804) 11.713 3.185 ( 11.638 0.000 -1.728) 11.766 3.208 ( 2.428 0.000 -3.344) 4.133 3.396 ( 11.060 0.000 2.415) 11.321 3.625 ( 9.157 0.000 -3.118) 9.673 4.162 ( 12.478 0.000 -3.629) 12.995 4.720 ( -6.227 -0.000 2.698) 6.786 5.300 ( 7.421 0.000 0.413) 7.433 5.702 ( 12.221 0.000 -3.481) 12.707 13.562 ( 0.033 0.000 -0.009) 0.034 13.920 ( 1.507 0.000 -13.551) 13.635 16.113 ( 6.979 0.000 1.942) 7.244 17.904 ( -5.993 -0.000 0.398) 6.006 ======================= Grid point 231 (97/175) ======================= q-point: ( 0.12 0.54 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.827 0.000 -0.156) 0.842 1.362 ( -0.376 -0.000 1.177) 1.236 2.072 ( -2.442 0.000 -8.011) 8.375 3.285 ( 2.460 0.000 0.801) 2.587 3.292 ( 1.786 0.000 -0.514) 1.858 3.910 ( 3.529 -0.000 6.118) 7.063 3.948 ( 10.598 0.000 -3.465) 11.150 4.471 ( -9.062 -0.000 2.111) 9.305 4.590 ( 7.840 0.000 -5.172) 9.393 5.534 ( 2.142 -0.000 3.943) 4.487 6.138 ( 11.451 0.000 -4.248) 12.213 13.563 ( 0.028 0.000 0.006) 0.028 13.806 ( 3.582 0.000 -1.445) 3.862 16.291 ( 1.207 -0.000 0.566) 1.333 17.727 ( -3.033 -0.000 -0.507) 3.075 ======================= Grid point 232 (98/175) ======================= q-point: ( 0.12 -0.29 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -4.348 -0.000 -1.853) 4.726 1.210 ( -5.421 -0.000 -1.614) 5.657 2.309 ( 16.514 0.000 -1.131) 16.553 3.359 ( 0.958 -0.000 0.995) 1.382 3.385 ( 0.507 -0.000 2.314) 2.369 4.016 ( -8.684 -0.000 8.943) 12.466 4.113 ( -10.319 -0.000 1.380) 10.411 4.292 ( 9.418 0.000 -2.461) 9.734 4.458 ( -3.810 0.000 -8.330) 9.160 5.579 ( -4.095 -0.000 3.260) 5.234 6.189 ( -5.673 -0.000 -1.697) 5.921 13.564 ( -0.011 -0.000 0.019) 0.021 14.228 ( 13.847 -0.000 7.877) 15.931 16.283 ( -1.098 -0.000 0.282) 1.133 17.629 ( -0.837 0.000 -2.736) 2.861 ======================= Grid point 247 (99/175) ======================= q-point: ( 0.12 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 5.569 5.835 2.351) 8.401 2.232 ( -6.296 -11.033 -3.553) 13.191 2.606 ( -14.940 -6.027 -1.186) 16.153 3.075 ( -1.253 -3.470 -6.286) 7.289 3.231 ( -0.906 9.989 2.582) 10.357 3.696 ( 12.751 6.121 0.252) 14.147 4.237 ( 8.440 10.681 -4.113) 14.221 4.499 ( 9.757 15.179 -0.381) 18.049 4.948 ( 5.048 3.087 6.016) 8.438 5.809 ( 4.413 10.018 -2.341) 11.195 6.051 ( 9.863 1.971 -0.202) 10.060 12.808 ( -6.220 -13.387 0.213) 14.763 14.327 ( -4.756 -1.679 -9.415) 10.681 16.489 ( 2.605 4.687 -1.367) 5.534 17.678 ( -1.981 -1.570 3.095) 3.996 ======================= Grid point 248 (100/175) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 444 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.000 5.667 0.000) 5.667 2.069 ( 0.000 -1.780 0.000) 1.780 2.174 ( -0.000 -18.982 -0.000) 18.982 2.989 ( -0.000 -22.407 0.000) 22.407 3.267 ( 0.000 30.691 0.000) 30.691 3.869 ( 0.000 1.660 -0.000) 1.660 4.481 ( -0.000 11.683 0.000) 11.683 4.541 ( 0.000 15.118 -0.000) 15.118 5.207 ( 0.000 5.713 0.000) 5.713 5.853 ( 0.000 10.271 -0.000) 10.271 6.309 ( -0.000 0.220 0.000) 0.220 12.686 ( 0.000 -16.408 0.000) 16.408 14.121 ( 0.000 0.956 0.000) 0.956 16.525 ( 0.000 4.340 0.000) 4.340 17.665 ( 0.000 -0.882 0.000) 0.882 ======================= Grid point 252 (101/175) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 4.044 8.396 -0.000) 9.319 1.410 ( 47.225 4.493 0.000) 47.439 2.657 ( -1.441 -20.662 0.000) 20.712 3.098 ( -14.936 -0.474 -0.000) 14.944 3.600 ( 1.642 6.546 -0.000) 6.749 3.774 ( 8.506 16.598 -0.000) 18.650 4.083 ( -18.324 -5.214 -0.000) 19.052 4.086 ( 11.865 13.512 -0.000) 17.982 4.595 ( 6.862 -4.556 0.000) 8.237 5.567 ( 6.116 6.868 -0.000) 9.197 6.014 ( -0.428 9.528 -0.000) 9.538 13.411 ( -13.994 -0.704 -0.000) 14.012 14.672 ( 1.276 -15.994 0.000) 16.045 16.336 ( 5.146 -0.380 0.000) 5.160 17.562 ( 0.048 1.507 -0.000) 1.508 ======================= Grid point 254 (102/175) ======================= q-point: ( 0.12 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 4.973 5.595 0.900) 7.540 1.886 ( -4.671 -12.547 -2.033) 13.542 2.219 ( -13.019 -4.304 0.317) 13.715 2.642 ( -5.507 -19.642 -2.659) 20.572 3.550 ( 3.205 8.996 6.222) 11.398 3.985 ( 3.542 6.360 -8.437) 11.144 4.609 ( 7.488 10.701 0.015) 13.061 4.896 ( -2.106 16.053 2.005) 16.315 5.150 ( 9.794 2.858 2.637) 10.538 6.060 ( 1.876 9.446 -1.186) 9.703 6.243 ( 6.160 1.276 0.299) 6.298 12.450 ( -4.747 -11.539 0.155) 12.478 14.208 ( -3.454 -1.877 -4.515) 5.987 16.587 ( 0.770 2.481 -0.361) 2.623 17.638 ( -0.293 -0.637 1.381) 1.549 ======================= Grid point 255 (103/175) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -3.854 5.061 -2.370) 6.789 1.862 ( 3.323 -12.382 0.300) 12.824 2.191 ( 13.007 -1.916 3.031) 13.492 2.570 ( 0.485 -19.602 4.299) 20.073 3.681 ( -0.353 13.008 -4.409) 13.739 3.856 ( -3.365 0.410 1.924) 3.898 4.603 ( -8.940 12.074 0.796) 15.045 4.885 ( -1.528 16.385 2.683) 16.673 5.222 ( -5.201 1.653 -3.791) 6.645 6.042 ( -2.010 10.784 0.429) 10.979 6.238 ( -7.051 0.781 0.811) 7.140 12.454 ( 4.926 -11.524 -0.169) 12.534 14.133 ( 0.830 -0.523 2.484) 2.671 16.581 ( -1.142 2.612 0.248) 2.862 17.658 ( 0.987 -0.995 -0.546) 1.504 ======================= Grid point 258 (104/175) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 6.005 5.168 0.000) 7.922 2.263 ( -1.665 -16.155 0.000) 16.241 2.336 ( 31.239 2.930 0.000) 31.376 2.784 ( -5.529 -3.194 -0.000) 6.385 3.554 ( -22.573 -7.675 -0.000) 23.843 3.788 ( 5.339 5.968 -0.000) 8.008 4.175 ( 10.958 5.990 0.000) 12.488 4.589 ( 13.299 11.422 0.000) 17.530 4.618 ( 3.973 -3.856 0.000) 5.537 5.815 ( 8.142 3.881 0.000) 9.020 6.159 ( -0.002 5.163 -0.000) 5.163 13.058 ( -18.477 -1.719 -0.000) 18.556 14.420 ( 0.771 -12.180 0.000) 12.205 16.436 ( 5.708 -0.517 0.000) 5.732 17.594 ( -0.110 1.882 -0.000) 1.886 ======================= Grid point 260 (105/175) ======================= q-point: ( 0.12 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -0.326 -8.093 -0.426) 8.111 1.787 ( 3.105 5.746 -0.603) 6.560 2.005 ( -1.946 -0.730 1.669) 2.666 2.200 ( -3.912 -15.275 0.928) 15.795 3.702 ( 1.726 2.111 6.367) 6.927 4.096 ( -0.476 2.892 -11.859) 12.215 4.871 ( 0.007 7.515 1.847) 7.739 5.048 ( -2.727 5.863 8.215) 10.454 5.359 ( 2.949 3.581 -4.555) 6.501 6.237 ( 0.379 6.051 0.601) 6.093 6.320 ( -1.052 1.525 -0.115) 1.856 12.222 ( 0.118 -6.551 0.017) 6.552 14.135 ( -1.338 -0.657 -1.900) 2.415 16.625 ( -0.143 1.035 -0.037) 1.046 17.631 ( 0.319 -0.369 0.602) 0.775 ======================= Grid point 264 (106/175) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 7.134 4.340 0.000) 8.350 1.998 ( -0.977 -8.015 0.000) 8.075 2.226 ( -18.184 -1.688 -0.000) 18.262 2.945 ( -23.435 -8.470 -0.000) 24.919 3.229 ( 24.930 3.943 0.000) 25.240 4.034 ( 12.819 0.979 0.000) 12.856 4.429 ( 10.820 -1.652 0.000) 10.945 4.609 ( 2.776 -3.539 0.000) 4.498 5.022 ( 13.798 6.327 0.000) 15.179 6.014 ( 7.318 0.880 0.000) 7.370 6.191 ( 1.440 -3.491 0.000) 3.777 12.690 ( -16.701 0.133 -0.000) 16.701 14.234 ( 0.119 -7.759 0.000) 7.760 16.525 ( 4.369 -0.553 0.000) 4.404 17.626 ( -0.514 1.949 -0.000) 2.016 ======================= Grid point 270 (107/175) ======================= q-point: ( 0.12 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 3.497 3.685 -1.619) 5.332 1.555 ( 45.651 1.977 -0.989) 45.704 2.045 ( -0.552 -9.498 -2.265) 9.780 3.006 ( -18.349 -2.377 1.567) 18.568 3.622 ( 10.582 -1.706 1.442) 10.815 3.821 ( -16.017 -6.341 -0.277) 17.229 4.204 ( 0.899 1.406 2.277) 2.823 4.325 ( 5.315 3.523 4.042) 7.550 4.652 ( 10.516 1.652 -8.044) 13.342 5.684 ( 5.107 1.138 4.130) 6.666 6.212 ( 0.116 -3.625 -3.172) 4.818 13.375 ( -15.912 -0.873 0.322) 15.939 14.077 ( 6.485 -9.630 3.213) 12.046 16.338 ( 3.761 0.314 0.003) 3.775 17.656 ( -0.321 2.148 -1.169) 2.467 ======================= Grid point 271 (108/175) ======================= q-point: ( 0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 5.901 1.096 0.000) 6.002 1.917 ( -14.246 4.759 -0.000) 15.020 1.962 ( 2.438 6.700 -0.000) 7.130 2.361 ( -19.702 -7.534 -0.000) 21.094 3.594 ( 4.920 4.002 0.000) 6.342 4.273 ( 14.566 -5.977 0.000) 15.745 4.528 ( 10.964 -9.472 0.000) 14.489 4.596 ( 2.692 -3.105 0.000) 4.110 5.341 ( 10.140 0.712 0.000) 10.165 6.106 ( 5.504 -10.284 0.000) 11.664 6.122 ( 5.039 -2.148 0.000) 5.478 12.460 ( -11.608 5.217 -0.000) 12.726 14.132 ( 1.141 -3.855 0.000) 4.021 16.577 ( 2.596 -1.189 0.000) 2.856 17.646 ( -1.092 1.647 -0.000) 1.976 ======================= Grid point 276 (109/175) ======================= q-point: ( 0.12 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 6.085 2.708 -0.342) 6.669 1.951 ( 0.390 1.064 -3.391) 3.576 2.456 ( 24.166 2.666 -1.676) 24.370 2.654 ( 3.301 -2.230 3.183) 5.099 3.255 ( -21.496 -7.786 -2.349) 22.983 3.826 ( 9.011 -2.302 -0.467) 9.312 4.201 ( 3.395 -7.190 3.177) 8.563 4.439 ( 5.099 -2.069 0.876) 5.572 4.901 ( 11.778 1.338 -3.930) 12.489 5.790 ( 6.825 -3.317 5.052) 9.116 6.070 ( 1.561 -11.165 -4.722) 12.223 13.041 ( -17.077 1.382 0.110) 17.133 14.039 ( 4.308 -5.695 0.486) 7.157 16.421 ( 4.839 -0.857 0.203) 4.919 17.693 ( -0.903 2.711 -0.612) 2.922 ======================= Grid point 281 (110/175) ======================= q-point: ( 0.12 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 2.754 -1.997 3.990) 5.243 1.566 ( 46.773 -1.640 1.058) 46.814 2.207 ( 0.571 10.721 -9.885) 14.594 2.916 ( -16.917 -0.861 -0.821) 16.959 3.462 ( -0.583 -6.520 -2.205) 6.908 3.628 ( 0.602 -5.565 -2.882) 6.296 3.847 ( 2.148 -14.042 4.823) 15.001 4.326 ( -1.324 -9.226 -1.279) 9.408 4.753 ( 9.580 2.249 -0.167) 9.841 5.498 ( 3.778 -6.098 2.986) 7.770 5.891 ( 1.601 -13.555 -4.586) 14.399 13.373 ( -14.029 0.949 -0.552) 14.072 13.881 ( 7.573 -1.917 -4.198) 8.868 16.286 ( 3.604 -3.204 1.308) 4.997 17.790 ( -0.903 4.070 -0.698) 4.227 ======================= Grid point 282 (111/175) ======================= q-point: ( 0.12 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 4.905 -2.228 2.656) 6.007 2.140 ( 2.256 13.407 -2.534) 13.830 2.304 ( -12.197 6.997 -1.022) 14.098 2.664 ( -20.835 -6.847 -3.868) 22.270 3.366 ( 31.581 2.567 0.311) 31.687 3.854 ( 2.111 -10.601 2.031) 10.998 4.067 ( 10.555 -16.696 -0.667) 19.764 4.462 ( 5.854 -5.706 -0.860) 8.220 5.125 ( 9.701 -1.408 0.363) 9.809 5.747 ( 6.079 -12.418 0.343) 13.831 5.963 ( 5.535 -6.183 -1.569) 8.445 12.821 ( -12.837 6.675 0.132) 14.469 14.020 ( 2.862 -3.417 -0.829) 4.534 16.477 ( 4.031 -2.430 0.381) 4.722 17.719 ( -1.737 2.491 -0.574) 3.091 ======================= Grid point 287 (112/175) ======================= q-point: ( 0.12 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 3.692 -3.301 5.501) 7.402 2.418 ( 13.094 1.845 3.177) 13.599 2.473 ( 24.929 6.072 -3.060) 25.840 2.735 ( -1.968 8.998 -5.999) 10.992 3.087 ( -12.822 -6.982 -6.206) 15.864 3.402 ( -0.854 -31.309 0.426) 31.323 3.708 ( 9.568 -5.968 -3.699) 11.868 4.197 ( 4.741 -7.658 2.634) 9.384 4.938 ( 5.814 0.342 1.535) 6.023 5.429 ( 5.885 -9.604 -1.418) 11.352 5.743 ( 5.223 -8.416 -1.550) 10.026 13.173 ( -11.270 5.242 0.083) 12.430 13.958 ( 4.507 -2.425 -5.824) 7.753 16.296 ( 5.356 -4.964 1.684) 7.495 17.837 ( -2.345 3.720 -1.171) 4.550 ======================= Grid point 292 (113/175) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 2.607 -3.830 9.006) 10.128 1.403 ( 48.793 -3.269 4.008) 49.067 2.274 ( 1.288 -39.887 2.809) 40.006 2.992 ( -9.246 -1.273 -5.115) 10.643 3.143 ( 0.755 8.579 -8.334) 11.984 3.391 ( -2.912 -5.616 -8.092) 10.272 3.485 ( 8.646 -5.909 -4.389) 11.355 3.959 ( -0.890 -5.913 2.031) 6.315 4.854 ( 2.436 2.958 2.517) 4.584 5.179 ( 4.402 -8.891 -0.700) 9.946 5.533 ( 3.345 -7.987 -2.377) 8.979 13.440 ( -8.712 1.944 -0.150) 8.927 13.960 ( 8.372 -5.895 -12.698) 16.312 16.016 ( 5.068 -7.758 3.216) 9.809 17.995 ( -2.492 5.253 -1.004) 5.900 ======================= Grid point 301 (114/175) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -6.912 -0.000 -0.000) 6.912 1.056 ( -8.752 -0.000 -0.000) 8.752 2.670 ( 21.052 0.000 0.000) 21.052 3.369 ( -2.084 -0.000 -0.000) 2.084 3.413 ( -0.393 -0.000 -0.000) 0.393 3.788 ( -24.120 -0.000 -0.000) 24.120 3.923 ( -10.462 -0.000 -0.000) 10.462 4.352 ( 1.301 0.000 0.000) 1.301 4.442 ( 8.487 0.000 0.000) 8.487 5.504 ( -7.136 -0.000 -0.000) 7.136 6.020 ( -9.503 -0.000 -0.000) 9.503 13.564 ( -0.039 -0.000 -0.000) 0.039 14.649 ( 17.577 0.000 0.000) 17.577 16.281 ( -0.150 -0.000 -0.000) 0.150 17.561 ( -1.564 -0.000 -0.000) 1.564 ======================= Grid point 303 (115/175) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 -0.000 9.824) 9.824 0.450 ( 0.000 -0.000 9.824) 9.824 0.733 ( 0.000 -0.000 15.741) 15.741 3.228 ( -0.000 0.000 -5.244) 5.244 3.228 ( -0.000 0.000 -5.244) 5.244 3.377 ( -0.000 0.000 -2.090) 2.090 3.377 ( -0.000 0.000 -2.090) 2.090 3.946 ( -0.000 0.000 -1.468) 1.468 4.854 ( 0.000 -0.000 2.539) 2.539 4.854 ( 0.000 -0.000 2.539) 2.539 5.370 ( -0.000 0.000 -2.575) 2.575 13.561 ( 0.000 -0.000 0.011) 0.011 13.561 ( 0.000 -0.000 0.011) 0.011 15.656 ( 0.000 -0.000 5.255) 5.255 18.237 ( -0.000 0.000 -3.711) 3.711 ======================= Grid point 304 (116/175) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.467 -0.000 5.540) 7.783 1.090 ( 3.626 -0.000 9.510) 10.177 2.262 ( 41.026 0.000 2.574) 41.106 3.116 ( -6.447 0.000 -10.660) 12.458 3.164 ( 2.053 0.000 -4.176) 4.653 3.288 ( 3.539 0.000 -4.204) 5.495 3.468 ( 6.950 0.000 -2.994) 7.567 3.978 ( 6.496 0.000 -1.310) 6.627 4.822 ( -4.301 -0.000 2.566) 5.008 5.138 ( 8.941 0.000 0.238) 8.944 5.500 ( 8.699 0.000 -2.839) 9.150 13.562 ( 0.025 0.000 0.001) 0.025 13.838 ( 7.114 0.000 -12.371) 14.271 15.964 ( 7.913 -0.000 3.953) 8.845 18.020 ( -5.700 -0.000 -1.474) 5.887 ======================= Grid point 305 (117/175) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 482 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 2.641 0.000 0.992) 2.821 1.346 ( 1.766 -0.000 3.817) 4.205 2.201 ( -10.313 0.000 -10.488) 14.709 3.228 ( 3.324 0.000 -0.230) 3.332 3.245 ( 3.272 0.000 -2.050) 3.861 3.745 ( 10.276 0.000 -3.531) 10.866 3.786 ( 10.509 -0.000 6.817) 12.526 4.362 ( 14.854 0.000 -4.711) 15.583 4.634 ( -7.757 -0.000 2.056) 8.025 5.460 ( 5.658 -0.000 3.214) 6.507 5.876 ( 14.252 0.000 -4.929) 15.081 13.563 ( 0.033 0.000 0.001) 0.033 13.756 ( 1.928 0.000 -5.059) 5.414 16.249 ( 3.243 -0.000 1.562) 3.599 17.799 ( -4.260 -0.000 -0.775) 4.330 ======================= Grid point 306 (118/175) ======================= q-point: ( 0.17 -0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -2.166 0.000 -1.247) 2.499 1.295 ( -3.584 0.000 -1.791) 4.007 2.050 ( 9.797 0.000 -2.522) 10.116 3.329 ( 2.078 0.000 0.309) 2.100 3.362 ( 1.904 -0.000 1.910) 2.697 4.090 ( 10.386 0.000 -2.263) 10.630 4.095 ( -0.551 -0.000 9.260) 9.277 4.319 ( -9.917 -0.000 0.969) 9.964 4.510 ( -0.578 0.000 -8.913) 8.931 5.632 ( -1.345 -0.000 3.919) 4.144 6.211 ( 3.843 0.000 -3.129) 4.956 13.564 ( 0.017 -0.000 0.015) 0.023 13.982 ( 11.237 0.000 3.686) 11.827 16.299 ( -0.574 -0.000 0.007) 0.574 17.660 ( -2.218 0.000 -1.222) 2.533 ======================= Grid point 327 (119/175) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.471 5.471 1.511) 7.883 2.026 ( -9.472 -9.472 -3.280) 13.791 2.460 ( -10.195 -10.195 0.768) 14.438 2.804 ( -12.418 -12.418 -6.742) 18.811 3.467 ( 6.519 6.519 7.135) 11.657 3.865 ( 8.953 8.953 -5.636) 13.858 4.435 ( 9.969 9.969 -2.309) 14.287 4.811 ( 14.010 14.010 -2.213) 19.937 4.992 ( 2.910 2.910 7.397) 8.465 5.984 ( 6.859 6.859 -1.245) 9.779 6.114 ( 5.337 5.337 -0.380) 7.557 12.587 ( -9.349 -9.349 0.284) 13.225 14.275 ( -3.336 -3.336 -6.976) 8.421 16.558 ( 2.444 2.444 -0.885) 3.568 17.652 ( -1.102 -1.102 2.239) 2.728 ======================= Grid point 328 (120/175) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 444 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 5.213 0.000) 5.213 1.844 ( 0.000 -14.449 0.000) 14.449 2.040 ( -0.000 -1.189 0.000) 1.189 2.567 ( -0.000 -20.707 0.000) 20.707 3.683 ( 0.000 13.525 0.000) 13.525 3.887 ( -0.000 0.437 -0.000) 0.437 4.705 ( -0.000 11.041 0.000) 11.041 4.878 ( 0.000 17.947 0.000) 17.947 5.279 ( 0.000 1.776 0.000) 1.776 6.060 ( 0.000 10.708 -0.000) 10.708 6.314 ( -0.000 0.280 -0.000) 0.280 12.406 ( 0.000 -12.271 0.000) 12.271 14.124 ( 0.000 -0.401 0.000) 0.401 16.591 ( 0.000 2.552 0.000) 2.552 17.649 ( 0.000 -0.726 0.000) 0.726 ======================= Grid point 332 (121/175) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 3.637 5.356 -0.000) 6.474 1.488 ( 45.969 3.531 0.000) 46.105 2.287 ( -0.791 -17.024 0.000) 17.042 3.069 ( -17.084 -2.099 -0.000) 17.212 3.651 ( 10.513 0.682 0.000) 10.535 3.964 ( -19.355 -7.098 -0.000) 20.616 4.057 ( 0.157 11.634 -0.000) 11.636 4.344 ( 11.741 11.841 -0.000) 16.675 4.505 ( 8.051 -4.753 0.000) 9.349 5.675 ( 5.693 4.300 0.000) 7.135 6.164 ( -0.304 4.950 -0.000) 4.959 13.396 ( -15.185 -0.850 -0.000) 15.209 14.370 ( 3.926 -14.810 0.000) 15.322 16.333 ( 4.392 0.100 0.000) 4.393 17.597 ( -0.085 2.111 -0.000) 2.113 ======================= Grid point 334 (122/175) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -7.195 -7.195 -1.197) 10.246 1.691 ( 5.413 5.413 0.473) 7.670 2.122 ( -6.582 -6.582 1.749) 9.471 2.331 ( -11.265 -11.265 -2.221) 16.085 3.655 ( 3.288 3.288 6.897) 8.318 4.075 ( 2.771 2.771 -11.130) 11.800 4.789 ( 7.446 7.446 1.454) 10.629 5.080 ( 1.266 1.266 8.573) 8.758 5.246 ( 7.881 7.881 -4.608) 12.060 6.202 ( 4.179 4.179 0.697) 5.951 6.284 ( 3.221 3.221 -0.776) 4.621 12.279 ( -6.016 -6.016 0.115) 8.508 14.168 ( -2.029 -2.029 -3.156) 4.266 16.619 ( 0.891 0.891 -0.184) 1.273 17.630 ( -0.195 -0.195 0.951) 0.990 ======================= Grid point 335 (123/175) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 6.495 -6.495 0.272) 9.189 1.714 ( -4.748 4.748 -1.831) 6.960 2.138 ( 5.996 -5.996 0.244) 8.483 2.265 ( 8.951 -8.951 4.229) 13.347 3.831 ( -3.182 3.182 -10.078) 11.037 3.868 ( -1.376 1.376 8.817) 9.030 4.803 ( -8.174 8.174 0.219) 11.561 5.131 ( -6.834 6.834 6.552) 11.676 5.240 ( -1.674 1.674 -6.976) 7.367 6.216 ( -5.142 5.142 -0.617) 7.298 6.263 ( -2.947 2.947 1.277) 4.359 12.281 ( 6.114 -6.114 -0.110) 8.647 14.120 ( 0.632 -0.632 1.290) 1.569 16.615 ( -1.056 1.056 0.139) 1.500 17.643 ( 0.560 -0.560 -0.296) 0.846 ======================= Grid point 338 (124/175) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 6.183 3.717 0.000) 7.214 2.013 ( -0.587 -9.251 0.000) 9.270 2.389 ( 26.727 2.594 0.000) 26.852 2.730 ( -0.973 -2.371 0.000) 2.563 3.398 ( -22.916 -8.473 -0.000) 24.432 3.845 ( 8.670 0.468 0.000) 8.682 4.262 ( 5.610 2.457 0.000) 6.124 4.537 ( 4.860 -4.433 0.000) 6.578 4.760 ( 13.147 6.523 0.000) 14.677 5.865 ( 7.748 1.241 0.000) 7.847 6.176 ( 0.341 -4.025 0.000) 4.039 13.036 ( -18.570 -0.490 -0.000) 18.576 14.206 ( 3.030 -9.748 0.000) 10.208 16.429 ( 5.235 -0.215 0.000) 5.240 17.636 ( -0.447 2.395 -0.000) 2.437 ======================= Grid point 340 (125/175) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -0.000 -0.000 0.030) 0.030 1.884 ( 0.000 0.000 -0.940) 0.940 1.990 ( -0.000 -0.000 2.009) 2.009 2.015 ( -0.000 -0.000 0.671) 0.671 3.720 ( -0.000 -0.000 6.641) 6.641 4.124 ( -0.000 -0.000 -12.270) 12.270 4.952 ( -0.000 -0.000 1.901) 1.901 5.091 ( -0.000 -0.000 9.305) 9.305 5.399 ( -0.000 -0.000 -5.582) 5.582 6.287 ( -0.000 -0.000 1.675) 1.675 6.348 ( -0.000 -0.000 -1.107) 1.107 12.158 ( -0.000 -0.000 0.019) 0.019 14.128 ( -0.000 -0.000 -1.812) 1.812 16.635 ( -0.000 -0.000 -0.042) 0.042 17.627 ( -0.000 -0.000 0.571) 0.571 ======================= Grid point 346 (126/175) ======================= q-point: ( 0.17 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 7.463 3.407 0.000) 8.204 1.932 ( 0.917 2.173 -0.000) 2.359 2.228 ( -17.271 1.990 -0.000) 17.385 2.781 ( -23.071 -8.482 -0.000) 24.581 3.304 ( 27.963 3.695 0.000) 28.206 4.000 ( 10.881 -4.139 0.000) 11.642 4.336 ( 8.167 -8.784 0.000) 11.994 4.535 ( 3.717 -4.087 0.000) 5.524 5.107 ( 13.179 2.627 0.000) 13.438 6.005 ( 6.971 -1.799 0.000) 7.200 6.032 ( 2.392 -12.478 0.000) 12.705 12.724 ( -15.440 3.455 -0.000) 15.822 14.105 ( 1.960 -5.624 0.000) 5.955 16.511 ( 4.134 -0.993 0.000) 4.252 17.667 ( -1.059 2.267 -0.000) 2.502 ======================= Grid point 352 (127/175) ======================= q-point: ( 0.17 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 3.680 2.833 -1.124) 4.778 1.580 ( 46.150 0.553 -0.418) 46.155 1.947 ( 0.138 -0.176 -3.693) 3.700 2.959 ( -18.124 -2.460 0.989) 18.317 3.562 ( 5.241 -4.730 1.101) 7.145 3.685 ( -9.309 -7.217 -3.109) 12.182 4.151 ( 3.701 -5.670 6.577) 9.440 4.381 ( -0.518 -0.473 -1.855) 1.983 4.677 ( 11.181 1.874 -3.939) 12.002 5.675 ( 4.627 -2.280 4.821) 7.060 6.049 ( 0.713 -12.529 -4.685) 13.395 13.362 ( -15.452 -0.362 0.094) 15.457 13.924 ( 7.583 -6.258 0.413) 9.841 16.337 ( 3.392 -0.537 0.371) 3.454 17.707 ( -0.507 3.040 -0.702) 3.160 ======================= Grid point 353 (128/175) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 3.427 -3.427 0.000) 4.846 2.065 ( -10.323 10.323 -0.000) 14.599 2.185 ( -5.279 5.279 -0.000) 7.465 2.256 ( -6.152 6.152 -0.000) 8.700 3.643 ( 0.544 -0.544 0.000) 0.770 4.086 ( 13.787 -13.787 0.000) 19.498 4.291 ( 13.653 -13.653 0.000) 19.308 4.531 ( 3.701 -3.701 0.000) 5.233 5.296 ( 5.728 -5.728 0.000) 8.101 5.893 ( 10.126 -10.126 0.000) 14.321 6.056 ( 4.687 -4.687 0.000) 6.629 12.604 ( -9.577 9.577 -0.000) 13.543 14.069 ( 2.888 -2.888 0.000) 4.084 16.543 ( 2.427 -2.427 0.000) 3.432 17.680 ( -1.753 1.753 -0.000) 2.479 ======================= Grid point 359 (129/175) ======================= q-point: ( 0.17 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 5.033 -0.726 1.903) 5.430 2.084 ( 2.585 12.258 -4.631) 13.356 2.511 ( 33.725 2.708 -1.264) 33.857 2.616 ( -2.900 -1.311 3.094) 4.438 3.104 ( -19.796 -7.648 -4.093) 21.613 3.756 ( 10.067 -4.969 -1.837) 11.376 3.960 ( 0.255 -19.130 3.309) 19.415 4.357 ( 5.003 -5.900 -0.174) 7.738 4.927 ( 10.255 1.584 -0.878) 10.414 5.651 ( 4.278 -11.558 2.978) 12.679 5.859 ( 4.789 -8.770 -3.710) 10.659 13.088 ( -14.449 3.483 0.018) 14.863 13.948 ( 4.760 -3.900 -1.206) 6.271 16.391 ( 4.608 -2.299 0.725) 5.200 17.750 ( -1.373 3.076 -0.762) 3.453 ======================= Grid point 364 (130/175) ======================= q-point: ( 0.17 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 2.366 -2.701 5.653) 6.697 1.525 ( 47.768 -2.477 2.087) 47.878 2.441 ( 0.830 11.611 -7.258) 13.718 2.913 ( -12.149 0.825 -2.635) 12.459 3.271 ( -1.266 -17.876 -0.578) 17.931 3.463 ( -6.579 -17.786 -3.510) 19.286 3.528 ( 7.697 -8.080 -1.281) 11.233 4.128 ( 2.571 -8.818 0.159) 9.186 4.825 ( 5.192 4.264 1.442) 6.872 5.345 ( 2.885 -9.247 0.498) 9.700 5.660 ( 3.089 -10.099 -2.881) 10.947 13.398 ( -11.574 1.648 -0.533) 11.703 13.842 ( 7.418 -2.357 -5.814) 9.715 16.204 ( 3.734 -5.199 2.542) 6.887 17.873 ( -1.314 4.329 -1.607) 4.801 ======================= Grid point 365 (131/175) ======================= q-point: ( 0.17 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 3.679 -3.679 3.087) 6.050 2.381 ( -8.401 8.401 3.801) 12.474 2.486 ( -6.442 6.442 -5.597) 10.692 2.603 ( -7.886 7.886 -5.366) 12.376 3.393 ( 19.911 -19.911 1.805) 28.216 3.412 ( 14.661 -14.661 -0.212) 20.735 3.815 ( 9.426 -9.426 -2.564) 13.575 4.349 ( 5.772 -5.772 1.100) 8.236 5.069 ( 4.464 -4.464 1.100) 6.409 5.527 ( 9.017 -9.017 -1.644) 12.858 5.844 ( 6.395 -6.395 -0.396) 9.052 12.977 ( -9.310 9.310 0.160) 13.168 13.956 ( 3.382 -3.382 -1.786) 5.106 16.415 ( 3.958 -3.958 0.853) 5.662 17.767 ( -2.386 2.386 -0.874) 3.486 ======================= Grid point 370 (132/175) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 2.963 -2.963 6.293) 7.560 2.345 ( 17.938 -17.938 5.204) 25.896 2.428 ( 20.551 -20.551 3.314) 29.252 2.769 ( -0.994 0.994 -3.349) 3.633 3.011 ( -5.641 5.641 -5.645) 9.773 3.041 ( -0.493 0.493 -11.386) 11.408 3.568 ( 8.479 -8.479 -4.442) 12.788 4.077 ( 4.833 -4.833 3.618) 7.733 4.937 ( 0.892 -0.892 2.021) 2.383 5.260 ( 7.163 -7.163 -1.970) 10.320 5.599 ( 6.648 -6.648 -1.077) 9.463 13.290 ( -6.883 6.883 0.203) 9.736 13.893 ( 4.508 -4.508 -6.397) 9.032 16.190 ( 5.651 -5.651 2.898) 8.501 17.904 ( -3.074 3.074 -2.072) 4.816 ======================= Grid point 375 (133/175) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 2.441 -2.441 10.742) 11.283 1.327 ( 25.609 -25.609 4.526) 36.498 1.377 ( 26.467 -26.467 4.442) 37.692 3.033 ( -4.292 4.292 -5.360) 8.097 3.281 ( -2.529 2.529 -4.079) 5.424 3.295 ( 4.185 -4.185 -11.201) 12.668 3.364 ( 4.486 -4.486 -4.412) 7.727 3.904 ( 0.260 -0.260 1.966) 2.000 4.891 ( -0.596 0.596 2.571) 2.705 5.028 ( 5.744 -5.744 0.382) 8.132 5.411 ( 4.564 -4.564 -2.524) 6.930 13.491 ( -3.604 3.604 0.088) 5.097 13.804 ( 9.447 -9.447 -8.789) 15.991 15.884 ( 5.228 -5.228 5.157) 9.015 18.080 ( -3.258 3.258 -2.857) 5.421 ======================= Grid point 378 (134/175) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -4.688 -0.000 -0.000) 4.688 1.193 ( -5.451 -0.000 -0.000) 5.451 2.294 ( 17.296 0.000 0.000) 17.296 3.369 ( 1.203 0.000 0.000) 1.203 3.410 ( 0.695 0.000 0.000) 0.695 4.128 ( -10.626 -0.000 -0.000) 10.626 4.165 ( -14.233 -0.000 -0.000) 14.233 4.264 ( 9.850 0.000 0.000) 9.850 4.318 ( 2.188 0.000 0.000) 2.188 5.617 ( -4.520 -0.000 -0.000) 4.520 6.167 ( -4.802 -0.000 -0.000) 4.802 13.564 ( -0.010 -0.000 -0.000) 0.010 14.316 ( 16.545 0.000 0.000) 16.545 16.287 ( -0.527 -0.000 -0.000) 0.527 17.597 ( -2.189 -0.000 -0.000) 2.189 ======================= Grid point 381 (135/175) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 3.697 -0.000 6.953) 7.875 1.033 ( 2.349 -0.000 11.416) 11.655 1.333 ( 50.496 0.000 4.670) 50.711 3.132 ( 1.166 0.000 -4.717) 4.859 3.171 ( 3.440 0.000 -8.509) 9.178 3.282 ( -3.970 0.000 -4.662) 6.123 3.363 ( 3.772 0.000 -2.887) 4.750 3.911 ( 0.804 0.000 -0.252) 0.843 4.885 ( -2.196 -0.000 2.479) 3.311 4.978 ( 6.792 0.000 1.414) 6.938 5.365 ( 5.130 0.000 -2.742) 5.817 13.561 ( 0.013 -0.000 0.010) 0.016 13.666 ( 9.196 0.000 -5.384) 10.657 15.832 ( 5.191 -0.000 5.919) 7.873 18.113 ( -3.587 0.000 -3.723) 5.169 ======================= Grid point 382 (136/175) ======================= q-point: ( 0.21 0.46 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 3.870 -0.000 2.202) 4.452 1.304 ( 2.406 -0.000 5.654) 6.144 2.432 ( -11.656 0.000 -8.264) 14.288 3.137 ( 10.445 0.000 -2.702) 10.789 3.161 ( 3.476 0.000 -1.244) 3.692 3.453 ( 21.880 0.000 2.788) 22.056 3.557 ( 9.031 0.000 -3.459) 9.671 4.101 ( 10.120 0.000 -2.414) 10.404 4.768 ( -6.100 -0.000 1.965) 6.409 5.317 ( 8.795 0.000 1.179) 8.874 5.630 ( 10.836 0.000 -3.457) 11.374 13.562 ( 0.027 0.000 0.001) 0.027 13.720 ( 2.101 0.000 -6.531) 6.860 16.166 ( 5.278 -0.000 2.920) 6.032 17.886 ( -4.550 -0.000 -1.775) 4.883 ======================= Grid point 383 (137/175) ======================= q-point: ( 0.21 -0.38 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -0.115 0.000 -0.636) 0.646 1.357 ( -2.825 0.000 -1.399) 3.152 1.946 ( 0.600 0.000 -3.818) 3.865 3.279 ( 3.166 0.000 -0.631) 3.228 3.311 ( 3.277 0.000 1.447) 3.582 3.883 ( 10.783 0.000 -2.562) 11.084 4.065 ( 3.476 -0.000 8.422) 9.111 4.454 ( 6.861 0.000 -7.677) 10.296 4.504 ( -9.063 -0.000 1.074) 9.127 5.627 ( 1.944 -0.000 4.581) 4.977 6.042 ( 12.960 0.000 -4.620) 13.759 13.564 ( 0.035 0.000 0.010) 0.036 13.801 ( 7.461 0.000 0.458) 7.475 16.302 ( 0.386 -0.000 0.451) 0.594 17.712 ( -3.153 -0.000 -0.738) 3.238 ======================= Grid point 411 (138/175) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 444 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 0.000 -7.598 0.000) 7.598 1.780 ( 0.000 5.525 0.000) 5.525 2.023 ( 0.000 -0.563 0.000) 0.563 2.211 ( -0.000 -15.537 0.000) 15.537 3.849 ( 0.000 4.754 0.000) 4.754 3.891 ( -0.000 0.091 -0.000) 0.091 4.891 ( -0.000 7.723 0.000) 7.723 5.163 ( 0.000 10.396 -0.000) 10.396 5.282 ( -0.000 -1.063 0.000) 1.063 6.244 ( 0.000 7.503 0.000) 7.503 6.319 ( -0.000 0.211 -0.000) 0.211 12.222 ( 0.000 -6.548 0.000) 6.548 14.113 ( 0.000 -0.556 0.000) 0.556 16.625 ( 0.000 1.030 0.000) 1.030 17.638 ( 0.000 -0.404 0.000) 0.404 ======================= Grid point 415 (139/175) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 3.686 3.336 0.000) 4.971 1.544 ( 45.709 2.249 0.000) 45.764 2.021 ( -0.273 -9.984 0.000) 9.987 3.023 ( -17.949 -2.619 -0.000) 18.139 3.641 ( 12.719 -1.599 0.000) 12.819 3.811 ( -19.137 -8.670 -0.000) 21.009 4.233 ( -2.372 6.293 -0.000) 6.726 4.412 ( 8.236 -4.844 0.000) 9.555 4.522 ( 11.239 6.822 0.000) 13.147 5.733 ( 5.340 1.611 0.000) 5.578 6.173 ( 0.023 -4.510 0.000) 4.511 13.379 ( -15.848 -0.929 -0.000) 15.875 14.113 ( 6.233 -11.516 0.000) 13.095 16.338 ( 3.759 0.368 0.000) 3.777 17.643 ( -0.259 2.678 -0.000) 2.691 ======================= Grid point 422 (140/175) ======================= q-point: ( 0.21 -0.21 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 6.677 3.756 0.000) 7.661 1.920 ( 0.478 0.043 0.000) 0.480 2.439 ( 23.560 2.667 0.000) 23.711 2.690 ( 4.705 -1.898 0.000) 5.074 3.229 ( -22.715 -8.925 -0.000) 24.406 3.819 ( 10.009 -2.993 0.000) 10.447 4.240 ( 1.413 -5.709 0.000) 5.881 4.448 ( 5.487 -4.796 0.000) 7.287 4.855 ( 12.538 3.726 0.000) 13.080 5.863 ( 7.384 -1.452 0.000) 7.525 6.001 ( 1.017 -13.531 0.000) 13.569 13.042 ( -17.084 1.307 -0.000) 17.134 14.046 ( 4.358 -6.819 0.000) 8.093 16.423 ( 4.746 -0.624 0.000) 4.787 17.686 ( -0.843 2.763 -0.000) 2.889 ======================= Grid point 428 (141/175) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 5.316 -1.632 0.000) 5.561 2.107 ( 4.542 15.057 -0.000) 15.727 2.303 ( -13.914 5.796 -0.000) 15.073 2.622 ( -22.195 -7.844 -0.000) 23.540 3.368 ( 31.865 2.842 0.000) 31.992 3.873 ( 4.784 -10.232 0.000) 11.295 4.064 ( 8.951 -18.914 0.000) 20.925 4.452 ( 4.491 -4.505 0.000) 6.361 5.128 ( 10.733 -0.494 0.000) 10.744 5.752 ( 4.589 -14.990 0.000) 15.677 5.945 ( 6.631 -4.347 0.000) 7.929 12.823 ( -12.815 6.694 -0.000) 14.458 14.013 ( 3.145 -4.072 0.000) 5.146 16.482 ( 3.858 -2.196 0.000) 4.439 17.713 ( -1.634 2.369 -0.000) 2.878 ======================= Grid point 434 (142/175) ======================= q-point: ( 0.21 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 3.234 0.410 1.165) 3.462 1.578 ( 47.166 -0.706 0.216) 47.172 2.049 ( 1.245 10.616 -5.026) 11.812 2.914 ( -16.376 -2.071 0.291) 16.509 3.438 ( -5.888 -7.775 -0.049) 9.753 3.552 ( 3.094 -6.790 -3.913) 8.425 3.966 ( 0.623 -15.654 5.837) 16.718 4.275 ( 3.113 -8.606 -3.351) 9.746 4.748 ( 7.643 4.970 -0.191) 9.118 5.576 ( 3.189 -8.721 4.532) 10.332 5.789 ( 2.381 -12.099 -5.299) 13.421 13.365 ( -13.732 0.682 -0.203) 13.751 13.828 ( 7.698 -3.829 -1.314) 8.698 16.312 ( 3.202 -2.167 1.063) 4.010 17.771 ( -0.758 3.465 -0.911) 3.663 ======================= Grid point 441 (143/175) ======================= q-point: ( 0.21 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 3.709 -2.473 3.035) 5.393 2.384 ( 4.100 17.272 -2.393) 17.913 2.521 ( 44.242 -1.844 3.048) 44.385 2.651 ( -9.271 5.457 -1.700) 10.892 2.965 ( -16.981 -6.628 -5.305) 18.985 3.411 ( 0.800 -36.497 0.299) 36.507 3.645 ( 8.171 -7.210 -2.211) 11.119 4.240 ( 5.582 -5.809 1.490) 8.193 4.959 ( 6.423 1.436 0.607) 6.609 5.407 ( 3.874 -11.815 -0.712) 12.455 5.717 ( 6.459 -6.903 -0.889) 9.495 13.175 ( -10.915 5.398 0.059) 12.177 13.880 ( 4.758 -3.438 -2.199) 6.269 16.330 ( 4.546 -3.948 1.411) 6.184 17.809 ( -1.876 2.953 -1.232) 3.709 ======================= Grid point 446 (144/175) ======================= q-point: ( 0.21 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 1.934 -2.272 6.842) 7.465 1.475 ( 48.697 -2.540 2.929) 48.851 2.345 ( 1.585 -35.296 4.123) 35.571 2.896 ( -5.242 -2.685 -4.942) 7.688 2.978 ( -2.203 7.163 -6.382) 9.843 3.257 ( -8.605 -6.525 -5.259) 12.012 3.395 ( 7.866 -6.955 -4.317) 11.353 4.002 ( 3.063 -4.690 1.847) 5.898 4.899 ( 2.564 3.174 1.828) 4.471 5.166 ( 2.665 -8.608 -0.477) 9.024 5.491 ( 4.178 -7.694 -1.734) 8.925 13.436 ( -8.066 2.393 -0.169) 8.415 13.781 ( 6.937 -4.077 -5.513) 9.754 16.094 ( 3.881 -5.842 4.040) 8.094 17.951 ( -1.735 3.616 -2.827) 4.907 ======================= Grid point 454 (145/175) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -2.489 -0.000 -0.000) 2.489 1.273 ( -3.209 -0.000 -0.000) 3.209 2.024 ( 10.229 0.000 0.000) 10.229 3.332 ( 2.553 0.000 0.000) 2.553 3.384 ( 2.118 0.000 0.000) 2.118 4.065 ( 10.693 0.000 0.000) 10.693 4.268 ( 3.059 0.000 0.000) 3.059 4.329 ( -10.093 -0.000 -0.000) 10.093 4.342 ( -4.222 -0.000 -0.000) 4.222 5.678 ( -1.787 -0.000 -0.000) 1.787 6.173 ( 4.713 0.000 0.000) 4.713 13.564 ( 0.020 0.000 0.000) 0.020 14.024 ( 13.330 0.000 0.000) 13.330 16.300 ( -0.674 -0.000 -0.000) 0.674 17.646 ( -2.775 -0.000 -0.000) 2.775 ======================= Grid point 457 (146/175) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 -0.000 7.595) 7.595 0.630 ( 0.000 -0.000 7.595) 7.595 1.020 ( 0.000 -0.000 12.156) 12.156 3.121 ( -0.000 0.000 -4.905) 4.905 3.121 ( -0.000 0.000 -4.905) 4.905 3.326 ( -0.000 0.000 -2.845) 2.845 3.326 ( -0.000 0.000 -2.845) 2.845 3.912 ( -0.000 0.000 -1.818) 1.818 4.906 ( 0.000 -0.000 2.449) 2.449 4.906 ( 0.000 -0.000 2.449) 2.449 5.313 ( -0.000 0.000 -2.835) 2.835 13.561 ( 0.000 -0.000 0.014) 0.014 13.561 ( 0.000 -0.000 0.014) 0.014 15.780 ( 0.000 -0.000 6.612) 6.612 18.149 ( -0.000 0.000 -4.792) 4.792 ======================= Grid point 458 (147/175) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 482 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 4.045 -0.000 3.401) 5.285 1.261 ( 1.909 -0.000 6.979) 7.235 2.329 ( 35.599 0.000 4.009) 35.824 2.912 ( -3.610 0.000 -9.049) 9.743 3.098 ( 2.850 0.000 -2.121) 3.553 3.204 ( 5.337 0.000 -3.851) 6.582 3.402 ( 6.801 0.000 -3.316) 7.567 3.968 ( 4.547 0.000 -0.016) 4.547 4.868 ( -4.203 -0.000 1.882) 4.605 5.143 ( 8.562 0.000 0.305) 8.568 5.449 ( 8.189 0.000 -2.151) 8.466 13.562 ( 0.016 0.000 0.005) 0.017 13.667 ( 3.408 0.000 -5.270) 6.276 16.054 ( 5.890 -0.000 4.515) 7.422 17.968 ( -3.818 0.000 -3.119) 4.930 ======================= Grid point 459 (148/175) ======================= q-point: ( 0.25 0.58 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 1.633 0.000 0.016) 1.633 1.394 ( -0.815 -0.000 0.872) 1.194 2.038 ( -10.009 0.000 -5.083) 11.226 3.206 ( 4.479 0.000 -1.540) 4.737 3.238 ( 4.202 0.000 0.912) 4.300 3.678 ( 10.288 0.000 -2.664) 10.628 3.937 ( 12.037 -0.000 7.671) 14.273 4.247 ( 12.924 0.000 -6.409) 14.426 4.666 ( -7.693 -0.000 1.051) 7.765 5.543 ( 7.497 -0.000 4.724) 8.862 5.766 ( 13.426 0.000 -5.611) 14.551 13.563 ( 0.037 0.000 0.005) 0.037 13.691 ( 4.132 0.000 -1.646) 4.448 16.279 ( 2.106 -0.000 1.210) 2.429 17.778 ( -3.602 -0.000 -0.967) 3.730 ======================= Grid point 493 (149/175) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -0.000 -0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 2.018 ( -0.000 -0.000 -0.587) 0.587 2.018 ( 0.000 0.000 0.587) 0.587 3.892 ( 0.000 0.000 -10.084) 10.084 3.892 ( -0.000 -0.000 10.084) 10.084 4.974 ( -0.000 -0.000 0.000) 0.000 5.264 ( 0.000 0.000 -7.578) 7.578 5.264 ( 0.000 0.000 7.578) 7.578 6.321 ( -0.000 -0.000 -1.555) 1.555 6.321 ( -0.000 -0.000 1.555) 1.555 12.158 ( -0.000 -0.000 0.000) 0.000 14.107 ( 0.000 0.000 0.000) 0.000 16.635 ( 0.000 0.000 0.000) 0.000 17.634 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 499 (150/175) ======================= q-point: ( 0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 3.989 3.608 0.000) 5.379 1.574 ( 46.262 0.888 0.000) 46.271 1.913 ( 0.236 -0.958 0.000) 0.987 2.970 ( -17.578 -2.791 -0.000) 17.798 3.590 ( 13.511 -3.747 0.000) 14.021 3.634 ( -18.293 -9.477 -0.000) 20.602 4.267 ( -3.469 -3.944 0.000) 5.252 4.318 ( 7.840 -4.882 0.000) 9.236 4.634 ( 9.909 5.539 0.000) 11.352 5.737 ( 5.062 -1.156 0.000) 5.193 5.988 ( 0.432 -14.133 0.000) 14.139 13.364 ( -15.432 -0.524 -0.000) 15.441 13.930 ( 7.594 -7.508 0.000) 10.679 16.341 ( 3.311 -0.209 0.000) 3.318 17.699 ( -0.468 3.086 -0.000) 3.122 ======================= Grid point 505 (151/175) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 5.592 0.451 0.000) 5.610 2.038 ( 2.688 12.243 -0.000) 12.534 2.495 ( 27.335 3.155 0.000) 27.517 2.656 ( 5.462 -1.475 0.000) 5.658 3.058 ( -22.236 -8.661 -0.000) 23.864 3.734 ( 10.781 -5.714 0.000) 12.202 3.998 ( -1.267 -20.320 0.000) 20.360 4.353 ( 5.856 -4.973 0.000) 7.683 4.917 ( 10.405 2.870 0.000) 10.794 5.694 ( 1.872 -16.849 0.000) 16.953 5.809 ( 7.096 -4.070 0.000) 8.181 13.088 ( -14.358 3.464 -0.000) 14.770 13.937 ( 4.881 -4.629 0.000) 6.727 16.399 ( 4.405 -1.946 0.000) 4.816 17.741 ( -1.271 2.878 -0.000) 3.146 ======================= Grid point 512 (152/175) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 3.630 -3.630 0.000) 5.133 2.429 ( -7.255 7.255 -0.000) 10.260 2.449 ( -9.081 9.081 -0.000) 12.842 2.519 ( -7.270 7.270 -0.000) 10.282 3.410 ( 14.973 -14.973 0.000) 21.176 3.412 ( 20.954 -20.954 0.000) 29.633 3.787 ( 9.544 -9.544 0.000) 13.498 4.361 ( 5.010 -5.010 0.000) 7.085 5.081 ( 4.546 -4.546 0.000) 6.429 5.510 ( 9.085 -9.085 0.000) 12.848 5.840 ( 6.362 -6.362 0.000) 8.997 12.979 ( -9.306 9.306 -0.000) 13.161 13.939 ( 3.753 -3.753 0.000) 5.307 16.425 ( 3.661 -3.661 0.000) 5.177 17.757 ( -2.186 2.186 -0.000) 3.092 ======================= Grid point 518 (153/175) ======================= q-point: ( 0.25 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 2.388 -1.372 2.857) 3.968 1.554 ( 48.385 -1.610 0.845) 48.419 2.328 ( 2.151 16.997 -3.596) 17.505 2.882 ( -12.408 -1.332 -0.681) 12.498 3.263 ( -5.232 -13.186 0.209) 14.188 3.377 ( -2.368 -15.792 -4.227) 16.519 3.527 ( 3.267 -21.370 0.447) 21.623 4.131 ( 5.515 -5.977 0.107) 8.133 4.846 ( 4.623 4.845 0.695) 6.732 5.358 ( 1.523 -11.857 0.660) 11.973 5.610 ( 4.244 -7.698 -1.920) 8.997 13.389 ( -11.005 1.811 -0.283) 11.156 13.766 ( 7.094 -2.892 -2.084) 7.939 16.252 ( 3.148 -3.943 1.907) 5.394 17.838 ( -1.032 3.340 -1.501) 3.805 ======================= Grid point 525 (154/175) ======================= q-point: ( 0.25 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 2.509 -2.509 3.451) 4.950 2.444 ( 21.646 -21.646 3.998) 30.872 2.510 ( 19.809 -19.809 4.520) 28.376 2.731 ( -3.393 3.393 -0.141) 4.800 2.841 ( -1.786 1.786 -8.161) 8.542 2.891 ( -6.169 6.169 -5.785) 10.467 3.492 ( 8.671 -8.671 -2.770) 12.572 4.133 ( 5.372 -5.372 1.836) 7.817 4.968 ( 0.884 -0.884 1.033) 1.622 5.228 ( 6.355 -6.355 -1.145) 9.060 5.582 ( 6.938 -6.938 -0.542) 9.827 13.294 ( -6.828 6.828 0.111) 9.657 13.807 ( 4.293 -4.293 -2.441) 6.544 16.245 ( 4.571 -4.571 2.159) 6.815 17.861 ( -2.327 2.327 -1.770) 3.737 ======================= Grid point 530 (155/175) ======================= q-point: ( 0.25 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 1.543 -1.543 7.664) 7.969 1.409 ( 25.181 -25.181 3.394) 35.773 1.461 ( 25.934 -25.934 3.567) 36.849 2.949 ( -4.406 4.406 -2.644) 6.769 3.123 ( 0.023 -0.023 -5.854) 5.854 3.192 ( -3.454 3.454 -4.513) 6.650 3.271 ( 4.267 -4.267 -4.584) 7.578 3.932 ( 2.738 -2.738 0.840) 3.962 4.938 ( -0.493 0.493 1.925) 2.047 5.035 ( 4.236 -4.236 0.364) 6.002 5.365 ( 4.971 -4.971 -1.897) 7.282 13.493 ( -3.537 3.537 0.072) 5.003 13.687 ( 5.452 -5.452 -3.430) 8.439 15.995 ( 3.934 -3.934 5.341) 7.712 18.007 ( -2.060 2.060 -3.867) 4.842 ======================= Grid point 532 (156/175) ======================= q-point: ( 0.29 -0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.453 -0.000 -0.000) 0.453 1.335 ( -3.515 -0.000 -0.000) 3.515 1.910 ( 1.264 0.000 0.000) 1.264 3.271 ( 3.696 0.000 0.000) 3.696 3.329 ( 3.527 0.000 0.000) 3.527 3.855 ( 10.891 0.000 0.000) 10.891 4.202 ( 3.682 0.000 0.000) 3.682 4.325 ( 6.359 0.000 0.000) 6.359 4.515 ( -9.064 -0.000 -0.000) 9.064 5.685 ( 1.031 0.000 0.000) 1.031 5.984 ( 14.346 0.000 0.000) 14.346 13.564 ( 0.038 0.000 0.000) 0.038 13.808 ( 8.950 0.000 0.000) 8.950 16.307 ( 0.019 0.000 0.000) 0.019 17.704 ( -3.198 -0.000 -0.000) 3.198 ======================= Grid point 536 (157/175) ======================= q-point: ( 0.29 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 2.694 -0.000 4.379) 5.142 1.232 ( 1.502 -0.000 7.855) 7.998 1.420 ( 49.646 0.000 3.665) 49.781 3.038 ( -2.200 0.000 -4.399) 4.919 3.055 ( 1.596 0.000 -2.720) 3.154 3.187 ( -4.781 0.000 -4.666) 6.680 3.300 ( 3.674 0.000 -3.183) 4.861 3.902 ( 2.505 0.000 -0.544) 2.563 4.930 ( -2.143 -0.000 1.826) 2.816 5.005 ( 5.356 0.000 1.146) 5.477 5.315 ( 5.362 0.000 -2.138) 5.773 13.562 ( 0.007 -0.000 0.011) 0.013 13.597 ( 3.280 0.000 -1.955) 3.819 15.955 ( 3.927 -0.000 5.847) 7.044 18.027 ( -2.184 0.000 -4.278) 4.803 ======================= Grid point 537 (158/175) ======================= q-point: ( 0.29 0.54 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 2.830 0.000 0.707) 2.917 1.391 ( 0.896 -0.000 2.749) 2.891 2.307 ( -16.694 -0.000 -3.812) 17.124 3.086 ( 10.158 0.000 -2.034) 10.360 3.154 ( 4.336 0.000 0.325) 4.348 3.491 ( 8.925 0.000 -2.646) 9.309 3.501 ( 30.299 0.000 1.704) 30.346 4.063 ( 6.061 0.000 -1.266) 6.192 4.799 ( -6.030 -0.000 1.010) 6.114 5.343 ( 11.383 0.000 1.256) 11.452 5.567 ( 8.223 0.000 -2.492) 8.592 13.562 ( 0.026 0.000 0.004) 0.026 13.632 ( 2.218 0.000 -2.430) 3.290 16.220 ( 3.935 -0.000 2.113) 4.466 17.848 ( -3.478 0.000 -1.600) 3.828 ======================= Grid point 582 (159/175) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 3.589 1.894 0.000) 4.058 1.579 ( 47.370 -0.355 0.000) 47.371 2.001 ( 1.217 10.319 -0.000) 10.390 2.918 ( -15.776 -2.469 -0.000) 15.968 3.450 ( -17.321 -9.340 -0.000) 19.679 3.496 ( 13.364 -5.993 0.000) 14.646 4.042 ( -2.412 -19.920 0.000) 20.066 4.224 ( 7.233 -4.819 0.000) 8.691 4.746 ( 6.756 5.894 0.000) 8.965 5.669 ( 0.784 -17.356 0.000) 17.374 5.688 ( 4.886 -3.900 0.000) 6.252 13.363 ( -13.628 0.551 -0.000) 13.640 13.816 ( 7.716 -4.490 0.000) 8.928 16.324 ( 3.052 -1.725 0.000) 3.506 17.760 ( -0.697 3.215 -0.000) 3.289 ======================= Grid point 589 (160/175) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 3.829 -2.072 0.000) 4.354 2.359 ( 4.500 19.820 -0.000) 20.324 2.544 ( 47.620 0.899 0.000) 47.629 2.653 ( -8.962 2.214 -0.000) 9.232 2.900 ( -21.510 -7.452 -0.000) 22.764 3.414 ( 1.657 -37.382 0.000) 37.418 3.622 ( 7.327 -8.233 0.000) 11.021 4.256 ( 5.929 -5.151 0.000) 7.854 4.965 ( 6.621 1.918 0.000) 6.893 5.400 ( 3.050 -12.784 0.000) 13.142 5.708 ( 6.956 -6.237 0.000) 9.342 13.175 ( -10.801 5.441 -0.000) 12.094 13.858 ( 4.825 -3.773 0.000) 6.125 16.346 ( 4.238 -3.538 0.000) 5.521 17.795 ( -1.692 2.653 -0.000) 3.147 ======================= Grid point 602 (161/175) ======================= q-point: ( 0.29 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 1.621 -1.509 3.609) 4.235 1.519 ( 49.388 -1.896 1.388) 49.444 2.439 ( 1.602 -36.040 4.829) 36.398 2.769 ( 2.012 6.494 -6.414) 9.347 2.914 ( -9.115 0.127 -0.864) 9.157 3.172 ( -13.002 -6.297 -3.033) 14.761 3.317 ( 8.645 -7.655 -2.977) 11.925 4.030 ( 5.077 -4.760 0.907) 7.019 4.927 ( 2.617 3.368 0.921) 4.364 5.159 ( 1.385 -8.445 -0.218) 8.560 5.464 ( 4.813 -7.430 -0.922) 8.900 13.434 ( -7.502 2.746 -0.100) 7.989 13.709 ( 5.853 -3.126 -1.977) 6.924 16.167 ( 3.149 -4.587 2.784) 6.222 17.896 ( -1.284 2.643 -2.175) 3.655 ======================= Grid point 610 (162/175) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 1.268 0.000 0.000) 1.268 1.398 ( -2.380 -0.000 -0.000) 2.380 1.989 ( -9.683 -0.000 -0.000) 9.683 3.189 ( 4.904 0.000 0.000) 4.904 3.250 ( 4.497 0.000 0.000) 4.497 3.649 ( 10.323 0.000 0.000) 10.323 4.069 ( 20.891 0.000 0.000) 20.891 4.127 ( 3.970 0.000 0.000) 3.970 4.677 ( -7.674 -0.000 -0.000) 7.674 5.638 ( 3.846 0.000 0.000) 3.846 5.662 ( 17.460 0.000 0.000) 17.460 13.563 ( 0.039 0.000 0.000) 0.039 13.676 ( 4.933 0.000 0.000) 4.933 16.293 ( 1.631 0.000 0.000) 1.631 17.767 ( -3.333 -0.000 -0.000) 3.333 ======================= Grid point 615 (163/175) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 -0.000 4.778) 4.778 0.757 ( 0.000 -0.000 4.778) 4.778 1.227 ( 0.000 -0.000 8.016) 8.016 3.039 ( -0.000 0.000 -2.933) 2.933 3.039 ( -0.000 0.000 -2.933) 2.933 3.264 ( -0.000 0.000 -3.130) 3.130 3.264 ( -0.000 0.000 -3.130) 3.130 3.875 ( -0.000 0.000 -1.684) 1.684 4.951 ( 0.000 -0.000 1.806) 1.806 4.951 ( 0.000 -0.000 1.806) 1.806 5.259 ( -0.000 0.000 -2.312) 2.312 13.562 ( 0.000 -0.000 0.013) 0.013 13.562 ( 0.000 -0.000 0.013) 0.013 15.916 ( 0.000 -0.000 6.348) 6.348 18.049 ( -0.000 0.000 -4.739) 4.739 ======================= Grid point 616 (164/175) ======================= q-point: ( 0.33 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 3.096 0.000 1.381) 3.390 1.370 ( 1.077 -0.000 3.597) 3.755 2.423 ( 35.388 0.000 4.915) 35.728 2.748 ( -6.616 0.000 -6.932) 9.582 3.076 ( 3.552 0.000 -0.237) 3.560 3.138 ( 6.895 0.000 -2.437) 7.313 3.339 ( 6.649 0.000 -2.544) 7.119 3.969 ( 4.223 0.000 0.065) 4.224 4.898 ( -4.148 -0.000 0.971) 4.260 5.149 ( 8.403 0.000 0.224) 8.406 5.414 ( 7.712 0.000 -1.185) 7.803 13.562 ( 0.012 0.000 0.005) 0.013 13.597 ( 1.518 0.000 -1.901) 2.432 16.135 ( 4.584 -0.000 3.032) 5.496 17.909 ( -2.757 0.000 -2.323) 3.605 ======================= Grid point 669 (165/175) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 2.478 -0.683 0.000) 2.571 1.563 ( 48.687 -1.281 0.000) 48.704 2.293 ( 2.331 18.832 -0.000) 18.975 2.876 ( -11.884 -2.159 -0.000) 12.078 3.279 ( -16.444 -8.210 -0.000) 18.379 3.316 ( 8.316 -18.818 0.000) 20.574 3.533 ( 1.933 -25.749 0.000) 25.821 4.132 ( 6.536 -4.740 0.000) 8.074 4.853 ( 4.378 5.048 -0.000) 6.682 5.366 ( 0.852 -13.361 0.000) 13.389 5.589 ( 4.863 -6.267 0.000) 7.933 13.386 ( -10.778 1.844 -0.000) 10.935 13.746 ( 6.931 -3.063 0.000) 7.578 16.273 ( 2.938 -3.455 0.000) 4.535 17.821 ( -0.927 2.969 -0.000) 3.110 ======================= Grid point 676 (166/175) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 2.385 -2.385 0.000) 3.373 2.488 ( 25.304 -25.304 0.000) 35.785 2.580 ( 25.572 -25.572 0.000) 36.165 2.735 ( -8.348 8.348 -0.000) 11.806 2.756 ( -5.763 5.763 -0.000) 8.150 2.802 ( -7.183 7.183 -0.000) 10.158 3.462 ( 8.737 -8.737 0.000) 12.355 4.152 ( 5.625 -5.625 0.000) 7.955 4.979 ( 0.872 -0.872 0.000) 1.233 5.216 ( 6.034 -6.034 0.000) 8.533 5.576 ( 7.041 -7.041 0.000) 9.957 13.295 ( -6.809 6.809 -0.000) 9.629 13.783 ( 4.219 -4.219 0.000) 5.967 16.269 ( 4.175 -4.175 0.000) 5.904 17.841 ( -2.056 2.056 -0.000) 2.908 ======================= Grid point 689 (167/175) ======================= q-point: ( 0.33 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 1.024 -1.024 3.930) 4.189 1.461 ( 25.116 -25.116 1.651) 35.558 1.518 ( 26.373 -26.373 1.892) 37.345 2.926 ( -3.931 3.931 0.178) 5.562 3.049 ( -3.754 3.754 -1.636) 5.555 3.103 ( -4.539 4.539 -3.895) 7.508 3.184 ( 5.137 -5.137 -3.640) 8.126 3.942 ( 4.261 -4.261 0.224) 6.031 4.968 ( -0.424 0.424 1.010) 1.174 5.042 ( 3.239 -3.239 0.222) 4.586 5.335 ( 5.306 -5.306 -1.018) 7.572 13.494 ( -3.492 3.492 0.040) 4.938 13.643 ( 3.740 -3.740 -1.203) 5.424 16.089 ( 3.138 -3.138 3.481) 5.640 17.937 ( -1.462 1.462 -2.684) 3.388 ======================= Grid point 690 (168/175) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 2.453 0.000 0.000) 2.453 1.418 ( 0.110 0.000 0.000) 0.110 2.270 ( -18.406 -0.000 -0.000) 18.406 3.063 ( 10.211 0.000 0.000) 10.211 3.160 ( 4.655 0.000 0.000) 4.655 3.461 ( 8.892 0.000 0.000) 8.892 3.519 ( 33.632 0.000 0.000) 33.632 4.050 ( 4.056 0.000 0.000) 4.056 4.809 ( -6.008 -0.000 -0.000) 6.008 5.359 ( 13.271 0.000 0.000) 13.271 5.539 ( 6.318 0.000 0.000) 6.318 13.562 ( 0.026 0.000 0.000) 0.026 13.609 ( 2.276 0.000 0.000) 2.276 16.243 ( 3.419 0.000 0.000) 3.419 17.830 ( -3.081 -0.000 -0.000) 3.081 ======================= Grid point 696 (169/175) ======================= q-point: ( 0.38 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 2.083 -0.000 1.908) 2.825 1.353 ( 0.911 -0.000 3.944) 4.048 1.477 ( 50.403 0.000 1.882) 50.438 2.991 ( -5.694 -0.000 -0.312) 5.703 3.022 ( 1.993 0.000 -0.651) 2.096 3.094 ( -5.352 0.000 -4.326) 6.882 3.240 ( 3.567 0.000 -2.432) 4.317 3.891 ( 3.751 0.000 -0.444) 3.777 4.958 ( -2.113 -0.000 0.945) 2.315 5.023 ( 4.512 0.000 0.636) 4.557 5.280 ( 5.582 0.000 -1.165) 5.702 13.562 ( 0.003 -0.000 0.007) 0.008 13.572 ( 1.012 0.000 -0.662) 1.209 16.057 ( 3.125 -0.000 3.748) 4.880 17.951 ( -1.528 0.000 -2.872) 3.253 ======================= Grid point 756 (170/175) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 1.502 -1.254 0.000) 1.957 1.533 ( 49.811 -1.643 0.000) 49.838 2.507 ( 1.257 -47.810 0.000) 47.826 2.684 ( 2.855 20.629 -0.000) 20.826 2.909 ( -8.972 -1.663 -0.000) 9.124 3.139 ( -15.726 -6.126 -0.000) 16.877 3.285 ( 9.592 -8.032 0.000) 12.510 4.040 ( 5.719 -4.893 0.000) 7.527 4.937 ( 2.623 3.446 -0.000) 4.330 5.157 ( 0.919 -8.387 0.000) 8.437 5.454 ( 5.053 -7.327 0.000) 8.900 13.433 ( -7.287 2.871 -0.000) 7.832 13.690 ( 5.483 -2.875 0.000) 6.191 16.197 ( 2.894 -4.137 0.000) 5.049 17.872 ( -1.128 2.306 -0.000) 2.567 ======================= Grid point 770 (171/175) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 2.757 0.000 0.000) 2.757 1.407 ( 0.803 0.000 0.000) 0.803 2.495 ( 47.815 0.000 0.000) 47.815 2.656 ( -20.447 -0.000 -0.000) 20.447 3.077 ( 3.836 0.000 0.000) 3.836 3.112 ( 7.651 0.000 0.000) 7.651 3.311 ( 6.580 0.000 0.000) 6.580 3.970 ( 4.245 0.000 0.000) 4.245 4.908 ( -4.130 -0.000 -0.000) 4.130 5.151 ( 8.370 0.000 0.000) 8.370 5.402 ( 7.510 0.000 0.000) 7.510 13.562 ( 0.011 0.000 0.000) 0.011 13.579 ( 0.985 0.000 0.000) 0.985 16.168 ( 4.117 0.000 0.000) 4.117 17.884 ( -2.396 -0.000 -0.000) 2.396 ======================= Grid point 776 (172/175) ======================= q-point: ( 0.42 0.42 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.000 -0.000 2.115) 2.115 0.826 ( 0.000 -0.000 2.115) 2.115 1.348 ( 0.000 -0.000 3.897) 3.897 3.002 ( -0.000 0.000 -0.803) 0.803 3.002 ( -0.000 0.000 -0.803) 0.803 3.205 ( -0.000 0.000 -2.384) 2.384 3.205 ( -0.000 0.000 -2.384) 2.384 3.847 ( -0.000 0.000 -1.020) 1.020 4.979 ( 0.000 -0.000 0.935) 0.935 4.979 ( 0.000 -0.000 0.935) 0.935 5.222 ( -0.000 0.000 -1.265) 1.265 13.562 ( 0.000 -0.000 0.008) 0.008 13.562 ( 0.000 -0.000 0.008) 0.008 16.025 ( 0.000 -0.000 4.018) 4.018 17.966 ( -0.000 0.000 -3.074) 3.074 ======================= Grid point 847 (173/175) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.799 -0.799 0.000) 1.129 1.478 ( 25.130 -25.130 0.000) 35.539 1.537 ( 26.753 -26.753 0.000) 37.834 2.936 ( -3.137 3.137 -0.000) 4.436 3.038 ( -6.574 6.574 -0.000) 9.297 3.055 ( -5.526 5.526 -0.000) 7.815 3.141 ( 6.924 -6.924 0.000) 9.792 3.944 ( 4.772 -4.772 0.000) 6.748 4.978 ( -0.402 0.402 -0.000) 0.568 5.044 ( 2.897 -2.897 0.000) 4.097 5.325 ( 5.430 -5.430 0.000) 7.679 13.495 ( -3.476 3.476 -0.000) 4.916 13.631 ( 3.276 -3.276 0.000) 4.633 16.126 ( 2.861 -2.861 0.000) 4.046 17.908 ( -1.268 1.268 -0.000) 1.793 ======================= Grid point 854 (174/175) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.871 0.000 0.000) 1.871 1.393 ( 0.532 0.000 0.000) 0.532 1.497 ( 51.103 0.000 0.000) 51.103 3.014 ( -15.218 -0.000 -0.000) 15.218 3.017 ( 2.162 0.000 0.000) 2.162 3.023 ( 2.745 0.000 0.000) 2.745 3.212 ( 3.513 0.000 0.000) 3.513 3.886 ( 4.185 0.000 0.000) 4.185 4.968 ( -2.103 -0.000 -0.000) 2.103 5.030 ( 4.245 0.000 0.000) 4.245 5.268 ( 5.660 0.000 0.000) 5.660 13.562 ( 0.002 0.000 0.000) 0.002 13.566 ( 0.422 0.000 0.000) 0.422 16.097 ( 2.843 0.000 0.000) 2.843 17.920 ( -1.319 -0.000 -0.000) 1.319 ======================= Grid point 936 (175/175) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 -0.000 0.000) 0.000 0.847 ( 0.000 -0.000 0.000) 0.000 1.388 ( 0.000 -0.000 0.000) 0.000 2.996 ( 0.000 -0.000 0.000) 0.000 2.996 ( 0.000 -0.000 0.000) 0.000 3.178 ( 0.000 -0.000 0.000) 0.000 3.178 ( 0.000 -0.000 0.000) 0.000 3.836 ( 0.000 -0.000 0.000) 0.000 4.989 ( 0.000 -0.000 0.000) 0.000 4.989 ( 0.000 -0.000 0.000) 0.000 5.209 ( 0.000 -0.000 0.000) 0.000 13.562 ( 0.000 -0.000 0.000) 0.000 13.562 ( 0.000 -0.000 0.000) 0.000 16.068 ( 0.000 -0.000 0.000) 0.000 17.933 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/25920 10.0 397.672 397.672 228.054 -0.000 0.000 0.000 3/25920 20.0 189.045 189.045 21.755 -0.000 0.000 0.000 3/25920 30.0 82.474 82.474 7.683 -0.000 0.000 0.000 3/25920 40.0 48.122 48.122 4.342 -0.000 0.000 0.000 3/25920 50.0 33.308 33.308 3.031 -0.000 0.000 0.000 3/25920 60.0 25.434 25.434 2.356 -0.000 0.000 0.000 3/25920 70.0 20.621 20.621 1.945 -0.000 0.000 0.000 3/25920 80.0 17.383 17.383 1.667 -0.000 0.000 0.000 3/25920 90.0 15.050 15.050 1.466 -0.000 0.000 0.000 3/25920 100.0 13.284 13.284 1.313 -0.000 0.000 0.000 3/25920 110.0 11.897 11.897 1.193 -0.000 0.000 0.000 3/25920 120.0 10.776 10.776 1.096 -0.000 0.000 0.000 3/25920 130.0 9.850 9.850 1.016 -0.000 0.000 0.000 3/25920 140.0 9.072 9.072 0.949 -0.000 0.000 0.000 3/25920 150.0 8.408 8.408 0.891 -0.000 0.000 0.000 3/25920 160.0 7.835 7.835 0.842 -0.000 0.000 0.000 3/25920 170.0 7.336 7.336 0.798 -0.000 0.000 0.000 3/25920 180.0 6.896 6.896 0.760 -0.000 0.000 0.000 3/25920 190.0 6.507 6.507 0.725 -0.000 0.000 0.000 3/25920 200.0 6.160 6.160 0.694 -0.000 0.000 0.000 3/25920 210.0 5.848 5.848 0.666 -0.000 0.000 0.000 3/25920 220.0 5.566 5.566 0.640 -0.000 0.000 0.000 3/25920 230.0 5.311 5.311 0.617 -0.000 0.000 0.000 3/25920 240.0 5.078 5.078 0.595 -0.000 0.000 0.000 3/25920 250.0 4.865 4.865 0.574 -0.000 0.000 0.000 3/25920 260.0 4.669 4.669 0.555 -0.000 0.000 0.000 3/25920 270.0 4.488 4.488 0.538 -0.000 0.000 0.000 3/25920 280.0 4.322 4.322 0.521 -0.000 0.000 0.000 3/25920 290.0 4.167 4.167 0.506 -0.000 0.000 0.000 3/25920 300.0 4.023 4.023 0.491 -0.000 0.000 0.000 3/25920 310.0 3.889 3.889 0.477 -0.000 0.000 0.000 3/25920 320.0 3.763 3.763 0.464 -0.000 0.000 0.000 3/25920 330.0 3.645 3.645 0.452 -0.000 0.000 0.000 3/25920 340.0 3.535 3.535 0.440 -0.000 0.000 0.000 3/25920 350.0 3.431 3.431 0.429 -0.000 0.000 0.000 3/25920 360.0 3.333 3.333 0.418 -0.000 0.000 0.000 3/25920 370.0 3.241 3.241 0.408 -0.000 0.000 0.000 3/25920 380.0 3.154 3.154 0.398 -0.000 0.000 0.000 3/25920 390.0 3.071 3.071 0.389 -0.000 0.000 0.000 3/25920 400.0 2.993 2.993 0.380 -0.000 0.000 0.000 3/25920 410.0 2.918 2.918 0.372 -0.000 0.000 0.000 3/25920 420.0 2.847 2.847 0.364 -0.000 0.000 0.000 3/25920 430.0 2.780 2.780 0.356 -0.000 0.000 0.000 3/25920 440.0 2.715 2.715 0.349 -0.000 0.000 0.000 3/25920 450.0 2.654 2.654 0.342 -0.000 0.000 0.000 3/25920 460.0 2.595 2.595 0.335 -0.000 0.000 0.000 3/25920 470.0 2.539 2.539 0.328 -0.000 0.000 0.000 3/25920 480.0 2.485 2.485 0.322 -0.000 0.000 0.000 3/25920 490.0 2.434 2.434 0.316 -0.000 0.000 0.000 3/25920 500.0 2.385 2.385 0.310 -0.000 0.000 0.000 3/25920 510.0 2.337 2.337 0.304 -0.000 0.000 0.000 3/25920 520.0 2.292 2.292 0.299 -0.000 0.000 0.000 3/25920 530.0 2.248 2.248 0.293 -0.000 0.000 0.000 3/25920 540.0 2.206 2.206 0.288 -0.000 0.000 0.000 3/25920 550.0 2.165 2.165 0.283 -0.000 0.000 0.000 3/25920 560.0 2.126 2.126 0.279 -0.000 0.000 0.000 3/25920 570.0 2.088 2.088 0.274 -0.000 0.000 0.000 3/25920 580.0 2.052 2.052 0.269 -0.000 0.000 0.000 3/25920 590.0 2.017 2.017 0.265 -0.000 0.000 0.000 3/25920 600.0 1.983 1.983 0.261 -0.000 0.000 0.000 3/25920 610.0 1.950 1.950 0.257 -0.000 0.000 0.000 3/25920 620.0 1.918 1.918 0.253 -0.000 0.000 0.000 3/25920 630.0 1.888 1.888 0.249 -0.000 0.000 0.000 3/25920 640.0 1.858 1.858 0.245 -0.000 0.000 0.000 3/25920 650.0 1.829 1.829 0.242 -0.000 0.000 0.000 3/25920 660.0 1.801 1.801 0.238 -0.000 0.000 0.000 3/25920 670.0 1.774 1.774 0.235 -0.000 0.000 0.000 3/25920 680.0 1.748 1.748 0.232 -0.000 0.000 0.000 3/25920 690.0 1.722 1.722 0.228 -0.000 0.000 0.000 3/25920 700.0 1.697 1.697 0.225 -0.000 0.000 0.000 3/25920 710.0 1.673 1.673 0.222 -0.000 0.000 0.000 3/25920 720.0 1.650 1.650 0.219 -0.000 0.000 0.000 3/25920 730.0 1.627 1.627 0.216 -0.000 0.000 0.000 3/25920 740.0 1.605 1.605 0.213 -0.000 0.000 0.000 3/25920 750.0 1.583 1.583 0.211 -0.000 0.000 0.000 3/25920 760.0 1.562 1.562 0.208 -0.000 0.000 0.000 3/25920 770.0 1.542 1.542 0.205 -0.000 0.000 0.000 3/25920 780.0 1.522 1.522 0.203 -0.000 0.000 0.000 3/25920 790.0 1.503 1.503 0.200 -0.000 0.000 0.000 3/25920 800.0 1.484 1.484 0.198 -0.000 0.000 0.000 3/25920 810.0 1.465 1.465 0.196 -0.000 0.000 0.000 3/25920 820.0 1.447 1.447 0.193 -0.000 0.000 0.000 3/25920 830.0 1.430 1.430 0.191 -0.000 0.000 0.000 3/25920 840.0 1.413 1.413 0.189 -0.000 0.000 0.000 3/25920 850.0 1.396 1.396 0.187 -0.000 0.000 0.000 3/25920 860.0 1.380 1.380 0.185 -0.000 0.000 0.000 3/25920 870.0 1.364 1.364 0.182 -0.000 0.000 0.000 3/25920 880.0 1.348 1.348 0.180 -0.000 0.000 0.000 3/25920 890.0 1.333 1.333 0.178 -0.000 0.000 0.000 3/25920 900.0 1.318 1.318 0.177 -0.000 0.000 0.000 3/25920 910.0 1.304 1.304 0.175 -0.000 0.000 0.000 3/25920 920.0 1.289 1.289 0.173 -0.000 0.000 0.000 3/25920 930.0 1.276 1.276 0.171 -0.000 0.000 0.000 3/25920 940.0 1.262 1.262 0.169 -0.000 0.000 0.000 3/25920 950.0 1.249 1.249 0.167 -0.000 0.000 0.000 3/25920 960.0 1.235 1.235 0.166 -0.000 0.000 0.000 3/25920 970.0 1.223 1.223 0.164 -0.000 0.000 0.000 3/25920 980.0 1.210 1.210 0.162 -0.000 0.000 0.000 3/25920 990.0 1.198 1.198 0.161 -0.000 0.000 0.000 3/25920 1000.0 1.186 1.186 0.159 -0.000 0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m61224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:31:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|