----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:12:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.599149230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599149230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.944308490000000 Atomic positions (fractional): *1 O 0.69573035254934 0.69573035254934 0.00000000000000 15.999 2 O 0.80426964745066 0.19573035254934 0.50000000000000 15.999 3 O 0.30426964745066 0.30426964745066 0.00000000000000 15.999 4 O 0.19573035254934 0.80426964745066 0.50000000000000 15.999 *5 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 6 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.599149230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599149230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.944308490000000 Atomic positions (fractional): *1 O 0.69573035254934 0.69573035254934 0.00000000000000 15.999 > 1 2 O 0.80426964745066 0.19573035254934 0.50000000000000 15.999 > 2 3 O 0.30426964745066 0.30426964745066 0.00000000000000 15.999 > 3 4 O 0.19573035254934 0.80426964745066 0.50000000000000 15.999 > 4 *5 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 5 6 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.198298460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.198298460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.777233960000000 Atomic positions (fractional): *1 O 0.34786517627467 0.34786517627467 0.00000000000000 15.999 > 1 2 O 0.84786517627467 0.34786517627467 0.00000000000000 15.999 > 1 3 O 0.34786517627467 0.84786517627467 0.00000000000000 15.999 > 1 4 O 0.84786517627467 0.84786517627467 0.00000000000000 15.999 > 1 5 O 0.34786517627467 0.34786517627467 0.25000000000000 15.999 > 1 6 O 0.84786517627467 0.34786517627467 0.25000000000000 15.999 > 1 7 O 0.34786517627467 0.84786517627467 0.25000000000000 15.999 > 1 8 O 0.84786517627467 0.84786517627467 0.25000000000000 15.999 > 1 9 O 0.34786517627467 0.34786517627467 0.50000000000000 15.999 > 1 10 O 0.84786517627467 0.34786517627467 0.50000000000000 15.999 > 1 11 O 0.34786517627467 0.84786517627467 0.50000000000000 15.999 > 1 12 O 0.84786517627467 0.84786517627467 0.50000000000000 15.999 > 1 13 O 0.34786517627467 0.34786517627467 0.75000000000000 15.999 > 1 14 O 0.84786517627467 0.34786517627467 0.75000000000000 15.999 > 1 15 O 0.34786517627467 0.84786517627467 0.75000000000000 15.999 > 1 16 O 0.84786517627467 0.84786517627467 0.75000000000000 15.999 > 1 17 O 0.40213482372533 0.09786517627467 0.12500000000000 15.999 > 2 18 O 0.90213482372533 0.09786517627467 0.12500000000000 15.999 > 2 19 O 0.40213482372533 0.59786517627467 0.12500000000000 15.999 > 2 20 O 0.90213482372533 0.59786517627467 0.12500000000000 15.999 > 2 21 O 0.40213482372533 0.09786517627467 0.37500000000000 15.999 > 2 22 O 0.90213482372533 0.09786517627467 0.37500000000000 15.999 > 2 23 O 0.40213482372533 0.59786517627467 0.37500000000000 15.999 > 2 24 O 0.90213482372533 0.59786517627467 0.37500000000000 15.999 > 2 25 O 0.40213482372533 0.09786517627467 0.62500000000000 15.999 > 2 26 O 0.90213482372533 0.09786517627467 0.62500000000000 15.999 > 2 27 O 0.40213482372533 0.59786517627467 0.62500000000000 15.999 > 2 28 O 0.90213482372533 0.59786517627467 0.62500000000000 15.999 > 2 29 O 0.40213482372533 0.09786517627467 0.87500000000000 15.999 > 2 30 O 0.90213482372533 0.09786517627467 0.87500000000000 15.999 > 2 31 O 0.40213482372533 0.59786517627467 0.87500000000000 15.999 > 2 32 O 0.90213482372533 0.59786517627467 0.87500000000000 15.999 > 2 33 O 0.15213482372533 0.15213482372533 0.00000000000000 15.999 > 3 34 O 0.65213482372533 0.15213482372533 0.00000000000000 15.999 > 3 35 O 0.15213482372533 0.65213482372533 0.00000000000000 15.999 > 3 36 O 0.65213482372533 0.65213482372533 0.00000000000000 15.999 > 3 37 O 0.15213482372533 0.15213482372533 0.25000000000000 15.999 > 3 38 O 0.65213482372533 0.15213482372533 0.25000000000000 15.999 > 3 39 O 0.15213482372533 0.65213482372533 0.25000000000000 15.999 > 3 40 O 0.65213482372533 0.65213482372533 0.25000000000000 15.999 > 3 41 O 0.15213482372533 0.15213482372533 0.50000000000000 15.999 > 3 42 O 0.65213482372533 0.15213482372533 0.50000000000000 15.999 > 3 43 O 0.15213482372533 0.65213482372533 0.50000000000000 15.999 > 3 44 O 0.65213482372533 0.65213482372533 0.50000000000000 15.999 > 3 45 O 0.15213482372533 0.15213482372533 0.75000000000000 15.999 > 3 46 O 0.65213482372533 0.15213482372533 0.75000000000000 15.999 > 3 47 O 0.15213482372533 0.65213482372533 0.75000000000000 15.999 > 3 48 O 0.65213482372533 0.65213482372533 0.75000000000000 15.999 > 3 49 O 0.09786517627467 0.40213482372533 0.12500000000000 15.999 > 4 50 O 0.59786517627467 0.40213482372533 0.12500000000000 15.999 > 4 51 O 0.09786517627467 0.90213482372533 0.12500000000000 15.999 > 4 52 O 0.59786517627467 0.90213482372533 0.12500000000000 15.999 > 4 53 O 0.09786517627467 0.40213482372533 0.37500000000000 15.999 > 4 54 O 0.59786517627467 0.40213482372533 0.37500000000000 15.999 > 4 55 O 0.09786517627467 0.90213482372533 0.37500000000000 15.999 > 4 56 O 0.59786517627467 0.90213482372533 0.37500000000000 15.999 > 4 57 O 0.09786517627467 0.40213482372533 0.62500000000000 15.999 > 4 58 O 0.59786517627467 0.40213482372533 0.62500000000000 15.999 > 4 59 O 0.09786517627467 0.90213482372533 0.62500000000000 15.999 > 4 60 O 0.59786517627467 0.90213482372533 0.62500000000000 15.999 > 4 61 O 0.09786517627467 0.40213482372533 0.87500000000000 15.999 > 4 62 O 0.59786517627467 0.40213482372533 0.87500000000000 15.999 > 4 63 O 0.09786517627467 0.90213482372533 0.87500000000000 15.999 > 4 64 O 0.59786517627467 0.90213482372533 0.87500000000000 15.999 > 4 *65 Ti 0.25000000000000 0.25000000000000 0.12500000000000 47.867 > 5 66 Ti 0.75000000000000 0.25000000000000 0.12500000000000 47.867 > 5 67 Ti 0.25000000000000 0.75000000000000 0.12500000000000 47.867 > 5 68 Ti 0.75000000000000 0.75000000000000 0.12500000000000 47.867 > 5 69 Ti 0.25000000000000 0.25000000000000 0.37500000000000 47.867 > 5 70 Ti 0.75000000000000 0.25000000000000 0.37500000000000 47.867 > 5 71 Ti 0.25000000000000 0.75000000000000 0.37500000000000 47.867 > 5 72 Ti 0.75000000000000 0.75000000000000 0.37500000000000 47.867 > 5 73 Ti 0.25000000000000 0.25000000000000 0.62500000000000 47.867 > 5 74 Ti 0.75000000000000 0.25000000000000 0.62500000000000 47.867 > 5 75 Ti 0.25000000000000 0.75000000000000 0.62500000000000 47.867 > 5 76 Ti 0.75000000000000 0.75000000000000 0.62500000000000 47.867 > 5 77 Ti 0.25000000000000 0.25000000000000 0.87500000000000 47.867 > 5 78 Ti 0.75000000000000 0.25000000000000 0.87500000000000 47.867 > 5 79 Ti 0.25000000000000 0.75000000000000 0.87500000000000 47.867 > 5 80 Ti 0.75000000000000 0.75000000000000 0.87500000000000 47.867 > 5 81 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 6 82 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 6 83 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 6 84 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 6 85 Ti 0.00000000000000 0.00000000000000 0.25000000000000 47.867 > 6 86 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 6 87 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 6 88 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 6 89 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 6 90 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 6 91 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 6 92 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 6 93 Ti 0.00000000000000 0.00000000000000 0.75000000000000 47.867 > 6 94 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 6 95 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 6 96 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6670066 0.0000000 0.0000000 0.0000000 7.6670066 0.0000000 0.0000000 0.0000000 9.1433029 -------------------------- Born effective charges -------------------------- 1 O -3.1838700 -1.8375343 0.0000000 -1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 2 O -3.1838700 1.8375343 0.0000000 1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 3 O -3.1838700 -1.8375343 0.0000000 -1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 4 O -3.1838700 1.8375343 0.0000000 1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 5 Ti 6.3677400 -1.0309633 0.0000000 -1.0309633 6.3677400 0.0000000 0.0000000 0.0000000 7.7909059 6 Ti 6.3677400 1.0309633 0.0000000 1.0309633 6.3677400 0.0000000 0.0000000 0.0000000 7.7909059 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 223 Number of blocks in projector: 223 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 57 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 52 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (223, 217), data: False |-- (48, 46), data: True |-- (52, 52), data: True |-- (57, 55), data: True |-- (66, 64), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.071 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.076 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 223 Number of blocks in projector: 223 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 57 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 52 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (223, 217), data: False |-- (48, 46), data: True |-- (52, 52), data: True |-- (57, 55), data: True |-- (66, 64), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 19:12:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.599149230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599149230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.944308490000000 Atomic positions (fractional): 1 O 0.69573035254934 0.69573035254934 0.00000000000000 15.999 2 O 0.80426964745066 0.19573035254934 0.50000000000000 15.999 3 O 0.30426964745066 0.30426964745066 0.00000000000000 15.999 4 O 0.19573035254934 0.80426964745066 0.50000000000000 15.999 5 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 6 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.198298460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.198298460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.777233960000000 Atomic positions (fractional): 1 O 0.34786517627467 0.34786517627467 0.00000000000000 15.999 > 1 2 O 0.84786517627467 0.34786517627467 0.00000000000000 15.999 > 1 3 O 0.34786517627467 0.84786517627467 0.00000000000000 15.999 > 1 4 O 0.84786517627467 0.84786517627467 0.00000000000000 15.999 > 1 5 O 0.34786517627467 0.34786517627467 0.25000000000000 15.999 > 1 6 O 0.84786517627467 0.34786517627467 0.25000000000000 15.999 > 1 7 O 0.34786517627467 0.84786517627467 0.25000000000000 15.999 > 1 8 O 0.84786517627467 0.84786517627467 0.25000000000000 15.999 > 1 9 O 0.34786517627467 0.34786517627467 0.50000000000000 15.999 > 1 10 O 0.84786517627467 0.34786517627467 0.50000000000000 15.999 > 1 11 O 0.34786517627467 0.84786517627467 0.50000000000000 15.999 > 1 12 O 0.84786517627467 0.84786517627467 0.50000000000000 15.999 > 1 13 O 0.34786517627467 0.34786517627467 0.75000000000000 15.999 > 1 14 O 0.84786517627467 0.34786517627467 0.75000000000000 15.999 > 1 15 O 0.34786517627467 0.84786517627467 0.75000000000000 15.999 > 1 16 O 0.84786517627467 0.84786517627467 0.75000000000000 15.999 > 1 17 O 0.40213482372533 0.09786517627467 0.12500000000000 15.999 > 17 18 O 0.90213482372533 0.09786517627467 0.12500000000000 15.999 > 17 19 O 0.40213482372533 0.59786517627467 0.12500000000000 15.999 > 17 20 O 0.90213482372533 0.59786517627467 0.12500000000000 15.999 > 17 21 O 0.40213482372533 0.09786517627467 0.37500000000000 15.999 > 17 22 O 0.90213482372533 0.09786517627467 0.37500000000000 15.999 > 17 23 O 0.40213482372533 0.59786517627467 0.37500000000000 15.999 > 17 24 O 0.90213482372533 0.59786517627467 0.37500000000000 15.999 > 17 25 O 0.40213482372533 0.09786517627467 0.62500000000000 15.999 > 17 26 O 0.90213482372533 0.09786517627467 0.62500000000000 15.999 > 17 27 O 0.40213482372533 0.59786517627467 0.62500000000000 15.999 > 17 28 O 0.90213482372533 0.59786517627467 0.62500000000000 15.999 > 17 29 O 0.40213482372533 0.09786517627467 0.87500000000000 15.999 > 17 30 O 0.90213482372533 0.09786517627467 0.87500000000000 15.999 > 17 31 O 0.40213482372533 0.59786517627467 0.87500000000000 15.999 > 17 32 O 0.90213482372533 0.59786517627467 0.87500000000000 15.999 > 17 33 O 0.15213482372533 0.15213482372533 0.00000000000000 15.999 > 33 34 O 0.65213482372533 0.15213482372533 0.00000000000000 15.999 > 33 35 O 0.15213482372533 0.65213482372533 0.00000000000000 15.999 > 33 36 O 0.65213482372533 0.65213482372533 0.00000000000000 15.999 > 33 37 O 0.15213482372533 0.15213482372533 0.25000000000000 15.999 > 33 38 O 0.65213482372533 0.15213482372533 0.25000000000000 15.999 > 33 39 O 0.15213482372533 0.65213482372533 0.25000000000000 15.999 > 33 40 O 0.65213482372533 0.65213482372533 0.25000000000000 15.999 > 33 41 O 0.15213482372533 0.15213482372533 0.50000000000000 15.999 > 33 42 O 0.65213482372533 0.15213482372533 0.50000000000000 15.999 > 33 43 O 0.15213482372533 0.65213482372533 0.50000000000000 15.999 > 33 44 O 0.65213482372533 0.65213482372533 0.50000000000000 15.999 > 33 45 O 0.15213482372533 0.15213482372533 0.75000000000000 15.999 > 33 46 O 0.65213482372533 0.15213482372533 0.75000000000000 15.999 > 33 47 O 0.15213482372533 0.65213482372533 0.75000000000000 15.999 > 33 48 O 0.65213482372533 0.65213482372533 0.75000000000000 15.999 > 33 49 O 0.09786517627467 0.40213482372533 0.12500000000000 15.999 > 49 50 O 0.59786517627467 0.40213482372533 0.12500000000000 15.999 > 49 51 O 0.09786517627467 0.90213482372533 0.12500000000000 15.999 > 49 52 O 0.59786517627467 0.90213482372533 0.12500000000000 15.999 > 49 53 O 0.09786517627467 0.40213482372533 0.37500000000000 15.999 > 49 54 O 0.59786517627467 0.40213482372533 0.37500000000000 15.999 > 49 55 O 0.09786517627467 0.90213482372533 0.37500000000000 15.999 > 49 56 O 0.59786517627467 0.90213482372533 0.37500000000000 15.999 > 49 57 O 0.09786517627467 0.40213482372533 0.62500000000000 15.999 > 49 58 O 0.59786517627467 0.40213482372533 0.62500000000000 15.999 > 49 59 O 0.09786517627467 0.90213482372533 0.62500000000000 15.999 > 49 60 O 0.59786517627467 0.90213482372533 0.62500000000000 15.999 > 49 61 O 0.09786517627467 0.40213482372533 0.87500000000000 15.999 > 49 62 O 0.59786517627467 0.40213482372533 0.87500000000000 15.999 > 49 63 O 0.09786517627467 0.90213482372533 0.87500000000000 15.999 > 49 64 O 0.59786517627467 0.90213482372533 0.87500000000000 15.999 > 49 65 Ti 0.25000000000000 0.25000000000000 0.12500000000000 47.867 > 65 66 Ti 0.75000000000000 0.25000000000000 0.12500000000000 47.867 > 65 67 Ti 0.25000000000000 0.75000000000000 0.12500000000000 47.867 > 65 68 Ti 0.75000000000000 0.75000000000000 0.12500000000000 47.867 > 65 69 Ti 0.25000000000000 0.25000000000000 0.37500000000000 47.867 > 65 70 Ti 0.75000000000000 0.25000000000000 0.37500000000000 47.867 > 65 71 Ti 0.25000000000000 0.75000000000000 0.37500000000000 47.867 > 65 72 Ti 0.75000000000000 0.75000000000000 0.37500000000000 47.867 > 65 73 Ti 0.25000000000000 0.25000000000000 0.62500000000000 47.867 > 65 74 Ti 0.75000000000000 0.25000000000000 0.62500000000000 47.867 > 65 75 Ti 0.25000000000000 0.75000000000000 0.62500000000000 47.867 > 65 76 Ti 0.75000000000000 0.75000000000000 0.62500000000000 47.867 > 65 77 Ti 0.25000000000000 0.25000000000000 0.87500000000000 47.867 > 65 78 Ti 0.75000000000000 0.25000000000000 0.87500000000000 47.867 > 65 79 Ti 0.25000000000000 0.75000000000000 0.87500000000000 47.867 > 65 80 Ti 0.75000000000000 0.75000000000000 0.87500000000000 47.867 > 65 81 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 81 82 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 81 83 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 81 84 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 81 85 Ti 0.00000000000000 0.00000000000000 0.25000000000000 47.867 > 81 86 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 81 87 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 81 88 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 81 89 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 81 90 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 81 91 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 81 92 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 81 93 Ti 0.00000000000000 0.00000000000000 0.75000000000000 47.867 > 81 94 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 81 95 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 81 96 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6670066 0.0000000 0.0000000 0.0000000 7.6670066 0.0000000 0.0000000 0.0000000 9.1433029 -------------------------- Born effective charges -------------------------- 1 O -3.1838700 -1.8375343 0.0000000 -1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 2 O -3.1838700 1.8375343 0.0000000 1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 3 O -3.1838700 -1.8375343 0.0000000 -1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 4 O -3.1838700 1.8375343 0.0000000 1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 5 Ti 6.3677400 -1.0309633 0.0000000 -1.0309633 6.3677400 0.0000000 0.0000000 0.0000000 7.7909059 6 Ti 6.3677400 1.0309633 0.0000000 1.0309633 6.3677400 0.0000000 0.0000000 0.0000000 7.7909059 ---------------------------------------------------------------------------- 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[ 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: 0.00000042 (zzz) 0.00000042 (zzz) 0.00000042 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.599149230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599149230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.944308490000000 Atomic positions (fractional): 1 O 0.69573035254934 0.69573035254934 0.00000000000000 15.999 2 O 0.80426964745066 0.19573035254934 0.50000000000000 15.999 3 O 0.30426964745066 0.30426964745066 0.00000000000000 15.999 4 O 0.19573035254934 0.80426964745066 0.50000000000000 15.999 5 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 6 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.198298460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.198298460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.777233960000000 Atomic positions (fractional): 1 O 0.34786517627467 0.34786517627467 0.00000000000000 15.999 > 1 2 O 0.84786517627467 0.34786517627467 0.00000000000000 15.999 > 1 3 O 0.34786517627467 0.84786517627467 0.00000000000000 15.999 > 1 4 O 0.84786517627467 0.84786517627467 0.00000000000000 15.999 > 1 5 O 0.34786517627467 0.34786517627467 0.25000000000000 15.999 > 1 6 O 0.84786517627467 0.34786517627467 0.25000000000000 15.999 > 1 7 O 0.34786517627467 0.84786517627467 0.25000000000000 15.999 > 1 8 O 0.84786517627467 0.84786517627467 0.25000000000000 15.999 > 1 9 O 0.34786517627467 0.34786517627467 0.50000000000000 15.999 > 1 10 O 0.84786517627467 0.34786517627467 0.50000000000000 15.999 > 1 11 O 0.34786517627467 0.84786517627467 0.50000000000000 15.999 > 1 12 O 0.84786517627467 0.84786517627467 0.50000000000000 15.999 > 1 13 O 0.34786517627467 0.34786517627467 0.75000000000000 15.999 > 1 14 O 0.84786517627467 0.34786517627467 0.75000000000000 15.999 > 1 15 O 0.34786517627467 0.84786517627467 0.75000000000000 15.999 > 1 16 O 0.84786517627467 0.84786517627467 0.75000000000000 15.999 > 1 17 O 0.40213482372533 0.09786517627467 0.12500000000000 15.999 > 17 18 O 0.90213482372533 0.09786517627467 0.12500000000000 15.999 > 17 19 O 0.40213482372533 0.59786517627467 0.12500000000000 15.999 > 17 20 O 0.90213482372533 0.59786517627467 0.12500000000000 15.999 > 17 21 O 0.40213482372533 0.09786517627467 0.37500000000000 15.999 > 17 22 O 0.90213482372533 0.09786517627467 0.37500000000000 15.999 > 17 23 O 0.40213482372533 0.59786517627467 0.37500000000000 15.999 > 17 24 O 0.90213482372533 0.59786517627467 0.37500000000000 15.999 > 17 25 O 0.40213482372533 0.09786517627467 0.62500000000000 15.999 > 17 26 O 0.90213482372533 0.09786517627467 0.62500000000000 15.999 > 17 27 O 0.40213482372533 0.59786517627467 0.62500000000000 15.999 > 17 28 O 0.90213482372533 0.59786517627467 0.62500000000000 15.999 > 17 29 O 0.40213482372533 0.09786517627467 0.87500000000000 15.999 > 17 30 O 0.90213482372533 0.09786517627467 0.87500000000000 15.999 > 17 31 O 0.40213482372533 0.59786517627467 0.87500000000000 15.999 > 17 32 O 0.90213482372533 0.59786517627467 0.87500000000000 15.999 > 17 33 O 0.15213482372533 0.15213482372533 0.00000000000000 15.999 > 33 34 O 0.65213482372533 0.15213482372533 0.00000000000000 15.999 > 33 35 O 0.15213482372533 0.65213482372533 0.00000000000000 15.999 > 33 36 O 0.65213482372533 0.65213482372533 0.00000000000000 15.999 > 33 37 O 0.15213482372533 0.15213482372533 0.25000000000000 15.999 > 33 38 O 0.65213482372533 0.15213482372533 0.25000000000000 15.999 > 33 39 O 0.15213482372533 0.65213482372533 0.25000000000000 15.999 > 33 40 O 0.65213482372533 0.65213482372533 0.25000000000000 15.999 > 33 41 O 0.15213482372533 0.15213482372533 0.50000000000000 15.999 > 33 42 O 0.65213482372533 0.15213482372533 0.50000000000000 15.999 > 33 43 O 0.15213482372533 0.65213482372533 0.50000000000000 15.999 > 33 44 O 0.65213482372533 0.65213482372533 0.50000000000000 15.999 > 33 45 O 0.15213482372533 0.15213482372533 0.75000000000000 15.999 > 33 46 O 0.65213482372533 0.15213482372533 0.75000000000000 15.999 > 33 47 O 0.15213482372533 0.65213482372533 0.75000000000000 15.999 > 33 48 O 0.65213482372533 0.65213482372533 0.75000000000000 15.999 > 33 49 O 0.09786517627467 0.40213482372533 0.12500000000000 15.999 > 49 50 O 0.59786517627467 0.40213482372533 0.12500000000000 15.999 > 49 51 O 0.09786517627467 0.90213482372533 0.12500000000000 15.999 > 49 52 O 0.59786517627467 0.90213482372533 0.12500000000000 15.999 > 49 53 O 0.09786517627467 0.40213482372533 0.37500000000000 15.999 > 49 54 O 0.59786517627467 0.40213482372533 0.37500000000000 15.999 > 49 55 O 0.09786517627467 0.90213482372533 0.37500000000000 15.999 > 49 56 O 0.59786517627467 0.90213482372533 0.37500000000000 15.999 > 49 57 O 0.09786517627467 0.40213482372533 0.62500000000000 15.999 > 49 58 O 0.59786517627467 0.40213482372533 0.62500000000000 15.999 > 49 59 O 0.09786517627467 0.90213482372533 0.62500000000000 15.999 > 49 60 O 0.59786517627467 0.90213482372533 0.62500000000000 15.999 > 49 61 O 0.09786517627467 0.40213482372533 0.87500000000000 15.999 > 49 62 O 0.59786517627467 0.40213482372533 0.87500000000000 15.999 > 49 63 O 0.09786517627467 0.90213482372533 0.87500000000000 15.999 > 49 64 O 0.59786517627467 0.90213482372533 0.87500000000000 15.999 > 49 65 Ti 0.25000000000000 0.25000000000000 0.12500000000000 47.867 > 65 66 Ti 0.75000000000000 0.25000000000000 0.12500000000000 47.867 > 65 67 Ti 0.25000000000000 0.75000000000000 0.12500000000000 47.867 > 65 68 Ti 0.75000000000000 0.75000000000000 0.12500000000000 47.867 > 65 69 Ti 0.25000000000000 0.25000000000000 0.37500000000000 47.867 > 65 70 Ti 0.75000000000000 0.25000000000000 0.37500000000000 47.867 > 65 71 Ti 0.25000000000000 0.75000000000000 0.37500000000000 47.867 > 65 72 Ti 0.75000000000000 0.75000000000000 0.37500000000000 47.867 > 65 73 Ti 0.25000000000000 0.25000000000000 0.62500000000000 47.867 > 65 74 Ti 0.75000000000000 0.25000000000000 0.62500000000000 47.867 > 65 75 Ti 0.25000000000000 0.75000000000000 0.62500000000000 47.867 > 65 76 Ti 0.75000000000000 0.75000000000000 0.62500000000000 47.867 > 65 77 Ti 0.25000000000000 0.25000000000000 0.87500000000000 47.867 > 65 78 Ti 0.75000000000000 0.25000000000000 0.87500000000000 47.867 > 65 79 Ti 0.25000000000000 0.75000000000000 0.87500000000000 47.867 > 65 80 Ti 0.75000000000000 0.75000000000000 0.87500000000000 47.867 > 65 81 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 81 82 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 81 83 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 81 84 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 81 85 Ti 0.00000000000000 0.00000000000000 0.25000000000000 47.867 > 81 86 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 81 87 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 81 88 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 81 89 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 81 90 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 81 91 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 81 92 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 81 93 Ti 0.00000000000000 0.00000000000000 0.75000000000000 47.867 > 81 94 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 81 95 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 81 96 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6670066 0.0000000 0.0000000 0.0000000 7.6670066 0.0000000 0.0000000 0.0000000 9.1433029 -------------------------- Born effective charges -------------------------- 1 O -3.1838700 -1.8375343 0.0000000 -1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 2 O -3.1838700 1.8375343 0.0000000 1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 3 O -3.1838700 -1.8375343 0.0000000 -1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 4 O -3.1838700 1.8375343 0.0000000 1.8375343 -3.1838700 0.0000000 0.0000000 0.0000000 -3.8954530 5 Ti 6.3677400 -1.0309633 0.0000000 -1.0309633 6.3677400 0.0000000 0.0000000 0.0000000 7.7909059 6 Ti 6.3677400 1.0309633 0.0000000 1.0309633 6.3677400 0.0000000 0.0000000 0.0000000 7.7909059 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000042 (zzz) 0.00000042 (zzz) 0.00000042 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 11 11 17 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.05, Number of G-points: 307, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/189) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 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 2.091 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.199 ( 0.000 0.000 0.000) 0.000 12.409 ( 0.000 0.000 0.000) 0.000 13.463 ( 0.000 0.000 0.000) 0.000 13.463 ( 0.000 0.000 0.000) 0.000 14.301 ( 0.000 0.000 0.000) 0.000 14.301 ( 0.000 0.000 0.000) 0.000 17.752 ( 0.000 0.000 0.000) 0.000 23.862 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/189) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 31.571 0.000 0.000) 31.571 1.456 ( 72.567 0.000 0.000) 72.567 1.589 ( 79.376 0.000 0.000) 79.376 2.345 ( -0.366 0.000 0.000) 0.366 2.559 ( 46.998 0.000 0.000) 46.998 3.598 ( 57.395 0.000 0.000) 57.395 4.326 ( 15.804 0.000 0.000) 15.804 10.445 ( 1.343 0.000 0.000) 1.343 10.923 ( -8.255 0.000 0.000) 8.255 11.103 ( -9.657 0.000 0.000) 9.657 12.276 ( -12.689 0.000 0.000) 12.689 12.718 ( -11.736 0.000 0.000) 11.736 13.469 ( 0.578 0.000 0.000) 0.578 13.470 ( 0.677 0.000 0.000) 0.677 14.420 ( 11.331 0.000 0.000) 11.331 17.710 ( -4.296 0.000 0.000) 4.296 23.146 ( 2.102 0.000 0.000) 2.102 23.849 ( -1.306 0.000 0.000) 1.306 ======================= Grid point 2 (3/189) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 15.667 0.000 0.000) 15.667 2.331 ( -1.052 0.000 0.000) 1.052 2.845 ( 67.210 0.000 0.000) 67.210 3.112 ( 73.767 0.000 0.000) 73.767 3.761 ( 68.946 0.000 0.000) 68.946 4.766 ( 28.146 0.000 0.000) 28.146 4.947 ( 73.837 0.000 0.000) 73.837 10.475 ( 1.222 0.000 0.000) 1.222 10.674 ( -17.118 0.000 0.000) 17.118 10.816 ( -19.465 0.000 0.000) 19.465 11.954 ( -18.670 0.000 0.000) 18.670 12.383 ( -21.759 0.000 0.000) 21.759 13.485 ( 1.020 0.000 0.000) 1.020 13.489 ( 1.126 0.000 0.000) 1.126 14.715 ( 17.788 0.000 0.000) 17.788 17.577 ( -9.273 0.000 0.000) 9.273 23.206 ( 3.833 0.000 0.000) 3.833 23.811 ( -2.428 0.000 0.000) 2.428 ======================= Grid point 3 (4/189) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 12.321 0.000 0.000) 12.321 2.300 ( -2.257 0.000 0.000) 2.257 4.081 ( 56.887 0.000 0.000) 56.887 4.439 ( 57.665 0.000 0.000) 57.665 5.153 ( 70.232 0.000 0.000) 70.232 5.443 ( 41.534 0.000 0.000) 41.534 6.384 ( 69.580 0.000 0.000) 69.580 10.239 ( -27.045 0.000 0.000) 27.045 10.333 ( -29.424 0.000 0.000) 29.424 10.469 ( -2.803 0.000 0.000) 2.803 11.581 ( -18.001 0.000 0.000) 18.001 11.887 ( -27.267 0.000 0.000) 27.267 13.508 ( 1.177 0.000 0.000) 1.177 13.512 ( 1.200 0.000 0.000) 1.200 15.105 ( 21.484 0.000 0.000) 21.484 17.339 ( -14.919 0.000 0.000) 14.919 23.293 ( 4.927 0.000 0.000) 4.927 23.754 ( -3.303 0.000 0.000) 3.303 ======================= Grid point 4 (5/189) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 10.479 0.000 0.000) 10.479 2.239 ( -4.006 0.000 0.000) 4.006 5.048 ( 39.653 0.000 0.000) 39.653 5.301 ( 30.032 0.000 0.000) 30.032 6.434 ( 56.456 0.000 0.000) 56.456 6.499 ( 65.365 0.000 0.000) 65.365 7.644 ( 56.604 0.000 0.000) 56.604 9.612 ( -35.445 0.000 0.000) 35.445 9.653 ( -39.369 0.000 0.000) 39.369 10.296 ( -17.076 0.000 0.000) 17.076 11.276 ( -12.216 0.000 0.000) 12.216 11.383 ( -20.915 0.000 0.000) 20.915 13.529 ( 0.961 0.000 0.000) 0.961 13.533 ( 0.876 0.000 0.000) 0.876 15.558 ( 24.133 0.000 0.000) 24.133 16.989 ( -20.352 0.000 0.000) 20.352 23.396 ( 5.313 0.000 0.000) 5.313 23.682 ( -4.007 0.000 0.000) 4.007 ======================= Grid point 5 (6/189) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 8.405 0.000 0.000) 8.405 2.139 ( -6.147 0.000 0.000) 6.147 5.604 ( 15.946 0.000 0.000) 15.946 5.676 ( 8.162 0.000 0.000) 8.162 7.548 ( 53.769 0.000 0.000) 53.769 7.720 ( 57.886 0.000 0.000) 57.886 8.356 ( -8.879 0.000 0.000) 8.879 8.778 ( -49.003 0.000 0.000) 49.003 9.114 ( 9.883 0.000 0.000) 9.883 9.756 ( -35.685 0.000 0.000) 35.685 11.114 ( -3.991 0.000 0.000) 3.991 11.126 ( -5.713 0.000 0.000) 5.713 13.543 ( 0.421 0.000 0.000) 0.421 13.545 ( 0.268 0.000 0.000) 0.268 16.050 ( 25.391 0.000 0.000) 25.391 16.545 ( -24.187 0.000 0.000) 24.187 23.500 ( 5.130 0.000 0.000) 5.130 23.596 ( -4.629 0.000 0.000) 4.629 ======================= Grid point 12 (7/189) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 15.368 15.368 0.000) 21.733 1.426 ( 32.396 32.396 0.000) 45.815 2.341 ( -0.377 -0.377 0.000) 0.534 2.630 ( 64.317 64.317 0.000) 90.958 2.994 ( 41.823 41.823 0.000) 59.147 3.678 ( 30.188 30.188 0.000) 42.693 4.483 ( 15.598 15.598 0.000) 22.059 10.339 ( -5.337 -5.337 0.000) 7.548 11.011 ( -9.347 -9.347 0.000) 13.219 11.027 ( 0.768 0.768 0.000) 1.086 12.153 ( -11.762 -11.762 0.000) 16.634 12.382 ( -21.739 -21.739 0.000) 30.743 13.475 ( 0.554 0.554 0.000) 0.784 13.476 ( 0.579 0.579 0.000) 0.819 14.541 ( 10.570 10.570 0.000) 14.948 17.654 ( -5.728 -5.728 0.000) 8.101 23.284 ( 7.021 7.021 0.000) 9.929 23.844 ( -1.112 -1.112 0.000) 1.573 ======================= Grid point 13 (8/189) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 12.832 5.827 0.000) 14.093 2.328 ( -1.056 -0.393 0.000) 1.127 2.420 ( 59.633 -13.552 0.000) 61.153 3.916 ( 63.496 52.082 0.000) 82.123 4.057 ( 61.798 28.694 0.000) 68.135 4.683 ( 52.856 -8.931 0.000) 53.605 4.983 ( 43.335 13.622 0.000) 45.426 10.212 ( -9.912 -16.129 0.000) 18.932 10.733 ( -18.828 -8.400 0.000) 20.617 10.910 ( -10.133 11.618 0.000) 15.416 11.831 ( -19.566 -12.582 0.000) 23.262 11.999 ( -18.200 -31.323 0.000) 36.227 13.490 ( 0.916 0.438 0.000) 1.015 13.492 ( 1.026 0.369 0.000) 1.091 14.799 ( 15.006 8.185 0.000) 17.093 17.482 ( -11.625 -9.503 0.000) 15.015 23.376 ( 3.156 11.927 0.000) 12.337 23.800 ( -3.095 -0.772 0.000) 3.189 ======================= Grid point 14 (9/189) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 11.343 2.964 0.000) 11.724 2.296 ( -2.225 -0.366 0.000) 2.255 3.617 ( 59.450 -26.982 0.000) 65.286 5.020 ( 43.374 37.942 0.000) 57.627 5.329 ( 65.213 17.369 0.000) 67.486 5.482 ( 43.021 1.948 0.000) 43.065 6.265 ( 70.716 -6.583 0.000) 71.021 9.862 ( -26.168 -26.855 0.000) 37.495 10.266 ( -28.427 -6.769 0.000) 29.222 10.715 ( -8.973 12.302 0.000) 15.227 11.448 ( -18.064 -14.107 0.000) 22.919 11.607 ( -21.740 -23.909 0.000) 32.315 13.510 ( 1.060 0.218 0.000) 1.082 13.514 ( 1.094 0.160 0.000) 1.105 15.121 ( 17.432 2.734 0.000) 17.645 17.196 ( -17.248 -14.095 0.000) 22.275 23.429 ( 2.441 9.918 0.000) 10.214 23.730 ( -3.790 -1.459 0.000) 4.061 ======================= Grid point 15 (10/189) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 9.915 1.544 0.000) 10.035 2.236 ( -3.901 -0.231 0.000) 3.908 4.708 ( 49.366 -24.418 0.000) 55.075 5.613 ( 19.530 19.926 0.000) 27.901 6.433 ( 48.557 0.160 0.000) 48.557 6.592 ( 61.844 9.244 0.000) 62.531 7.573 ( 58.620 -5.763 0.000) 58.903 9.239 ( -33.315 -31.354 0.000) 45.749 9.609 ( -37.961 -4.374 0.000) 38.212 10.478 ( -18.731 11.468 0.000) 21.963 11.144 ( -12.175 -13.603 0.000) 18.256 11.187 ( -17.856 -18.099 0.000) 25.425 13.529 ( 0.869 0.010 0.000) 0.869 13.533 ( 0.798 -0.027 0.000) 0.799 15.489 ( 19.889 -4.926 0.000) 20.490 16.809 ( -21.506 -17.295 0.000) 27.598 23.477 ( 2.488 5.653 0.000) 6.176 23.656 ( -3.644 -1.812 0.000) 4.070 ======================= Grid point 16 (11/189) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 8.045 0.647 0.000) 8.071 2.140 ( -5.933 0.083 0.000) 5.934 5.498 ( 28.670 -9.303 0.000) 30.142 5.799 ( -1.918 7.986 0.000) 8.213 7.338 ( 43.160 -17.654 0.000) 46.631 7.754 ( 55.316 3.325 0.000) 55.416 8.083 ( -23.625 -26.574 0.000) 35.558 8.768 ( -47.092 -1.084 0.000) 47.105 9.076 ( 34.114 -1.770 0.000) 34.160 9.893 ( -39.030 8.702 0.000) 39.989 10.975 ( -4.086 -14.990 0.000) 15.537 10.982 ( -4.467 -13.095 0.000) 13.836 13.542 ( 0.382 -0.120 0.000) 0.401 13.544 ( 0.243 -0.132 0.000) 0.277 15.908 ( 22.337 -12.420 0.000) 25.558 16.362 ( -23.272 -16.996 0.000) 28.817 23.529 ( 2.769 1.673 0.000) 3.235 23.588 ( -3.194 -0.889 0.000) 3.315 ======================= Grid point 24 (12/189) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 8.403 8.403 0.000) 11.884 2.314 ( -1.041 -1.041 0.000) 1.472 2.478 ( 19.969 19.969 0.000) 28.241 4.788 ( 21.769 21.769 0.000) 30.786 4.818 ( 46.157 46.157 0.000) 65.276 4.999 ( 54.338 54.338 0.000) 76.846 5.426 ( 31.625 31.625 0.000) 44.724 9.834 ( -24.600 -24.600 0.000) 34.790 10.483 ( -16.889 -16.889 0.000) 23.884 11.015 ( -2.145 -2.145 0.000) 3.034 11.349 ( -25.563 -25.563 0.000) 36.152 11.562 ( -17.594 -17.594 0.000) 24.882 13.501 ( 0.671 0.671 0.000) 0.950 13.503 ( 0.716 0.716 0.000) 1.013 15.005 ( 11.653 11.653 0.000) 16.480 17.211 ( -17.510 -17.510 0.000) 24.763 23.514 ( 1.470 1.470 0.000) 2.079 23.796 ( 0.067 0.067 0.000) 0.094 ======================= Grid point 25 (13/189) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 8.960 5.113 0.000) 10.316 2.284 ( -2.098 -0.927 0.000) 2.294 3.141 ( 43.954 -20.114 0.000) 48.338 5.378 ( 32.557 -2.151 0.000) 32.628 5.809 ( 52.599 30.176 0.000) 60.640 5.879 ( 35.982 41.940 0.000) 55.260 6.358 ( 59.129 15.960 0.000) 61.245 9.196 ( -38.486 -41.481 0.000) 56.585 10.065 ( -25.416 -13.574 0.000) 28.813 10.842 ( -11.241 -2.098 0.000) 11.435 11.009 ( -12.995 -22.232 0.000) 25.752 11.190 ( -20.172 -19.344 0.000) 27.948 13.515 ( 0.753 0.334 0.000) 0.824 13.519 ( 0.793 0.320 0.000) 0.855 15.233 ( 11.058 8.010 0.000) 13.654 16.812 ( -22.139 -23.533 0.000) 32.310 23.492 ( -2.203 -4.072 0.000) 4.630 23.769 ( -3.166 4.135 0.000) 5.208 ======================= Grid point 26 (14/189) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 8.354 2.782 0.000) 8.805 2.228 ( -3.566 -0.604 0.000) 3.617 4.108 ( 51.853 -37.034 0.000) 63.720 5.899 ( 16.217 4.751 0.000) 16.898 6.530 ( 29.455 13.726 0.000) 32.496 6.853 ( 52.221 16.772 0.000) 54.848 7.479 ( 43.275 -4.381 0.000) 43.496 8.486 ( -21.840 -42.182 0.000) 47.500 9.479 ( -33.750 -8.771 0.000) 34.871 10.614 ( -19.737 0.524 0.000) 19.744 10.698 ( -15.420 -27.243 0.000) 31.305 10.820 ( -12.859 -19.399 0.000) 23.274 13.530 ( 0.627 -0.006 0.000) 0.627 13.533 ( 0.575 -0.021 0.000) 0.576 15.443 ( 10.544 1.164 0.000) 10.608 16.368 ( -21.978 -25.182 0.000) 33.424 23.462 ( -0.344 -6.914 0.000) 6.922 23.679 ( -5.512 2.244 0.000) 5.951 ======================= Grid point 27 (15/189) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 7.005 1.140 0.000) 7.097 2.141 ( -5.293 0.047 0.000) 5.293 5.115 ( 47.800 -33.085 0.000) 58.133 5.858 ( -22.493 -7.467 0.000) 23.700 7.039 ( 22.593 -9.417 0.000) 24.477 7.467 ( -21.959 -29.118 0.000) 36.470 7.848 ( 47.961 6.082 0.000) 48.345 8.735 ( -41.476 -2.307 0.000) 41.540 8.990 ( 50.564 -8.831 0.000) 51.330 9.938 ( -42.750 -7.479 0.000) 43.399 10.578 ( -0.878 -22.756 0.000) 22.773 10.639 ( -6.417 -19.450 0.000) 20.481 13.539 ( 0.286 -0.213 0.000) 0.356 13.540 ( 0.167 -0.218 0.000) 0.275 15.669 ( 12.910 -9.262 0.000) 15.888 15.971 ( -17.797 -19.746 0.000) 26.582 23.487 ( 2.835 -6.129 0.000) 6.753 23.569 ( -5.211 -2.346 0.000) 5.714 ======================= Grid point 36 (16/189) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 6.137 6.137 0.000) 8.680 2.258 ( -1.792 -1.792 0.000) 2.535 2.923 ( 1.506 1.506 0.000) 2.131 5.495 ( 15.681 15.681 0.000) 22.176 6.482 ( 36.976 36.976 0.000) 52.292 6.712 ( 31.351 31.351 0.000) 44.338 6.756 ( 27.807 27.807 0.000) 39.324 8.275 ( -46.706 -46.706 0.000) 66.052 9.729 ( -20.335 -20.335 0.000) 28.759 10.521 ( -20.112 -20.112 0.000) 28.442 10.753 ( -17.537 -17.537 0.000) 24.801 10.842 ( -12.391 -12.391 0.000) 17.524 13.522 ( 0.361 0.361 0.000) 0.510 13.526 ( 0.374 0.374 0.000) 0.529 15.399 ( 7.906 7.906 0.000) 11.180 16.323 ( -24.412 -24.412 0.000) 34.524 23.374 ( -6.163 -6.163 0.000) 8.716 23.781 ( -3.626 -3.626 0.000) 5.128 ======================= Grid point 37 (17/189) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 6.140 3.519 0.000) 7.077 2.211 ( -2.942 -1.189 0.000) 3.173 3.275 ( 33.481 -44.280 0.000) 55.513 5.888 ( 13.307 -0.380 0.000) 13.312 6.668 ( -24.708 -30.954 0.000) 39.606 7.237 ( 38.684 21.580 0.000) 44.297 7.312 ( 10.523 8.009 0.000) 13.224 7.950 ( 27.322 -5.632 0.000) 27.896 9.263 ( -26.795 -13.128 0.000) 29.838 10.127 ( -21.022 -29.712 0.000) 36.396 10.351 ( -19.982 -21.822 0.000) 29.589 10.587 ( -14.197 -8.643 0.000) 16.621 13.529 ( 0.315 -0.012 0.000) 0.316 13.532 ( 0.261 -0.012 0.000) 0.261 15.522 ( 4.351 5.746 0.000) 7.208 15.905 ( -16.758 -19.584 0.000) 25.775 23.288 ( -1.962 -9.552 0.000) 9.752 23.644 ( -9.295 -6.216 0.000) 11.182 ======================= Grid point 38 (18/189) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 5.395 1.394 0.000) 5.572 2.140 ( -4.226 -0.162 0.000) 4.229 4.161 ( 53.537 -61.290 0.000) 81.380 5.283 ( -56.451 -51.415 0.000) 76.356 6.822 ( 27.522 -13.731 0.000) 30.757 7.273 ( -14.075 6.907 0.000) 15.679 7.988 ( 36.772 7.854 0.000) 37.602 8.675 ( -32.497 -3.742 0.000) 32.712 8.737 ( 43.500 -14.405 0.000) 45.823 9.552 ( -37.155 -26.679 0.000) 45.741 10.153 ( 1.001 -20.345 0.000) 20.370 10.311 ( -12.663 -13.797 0.000) 18.727 13.534 ( 0.167 -0.240 0.000) 0.293 13.535 ( 0.051 -0.241 0.000) 0.246 15.585 ( 2.788 0.451 0.000) 2.824 15.673 ( -7.214 -9.137 0.000) 11.642 23.312 ( 4.434 -10.960 0.000) 11.823 23.452 ( -9.198 -9.441 0.000) 13.181 ======================= Grid point 48 (19/189) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 3.700 3.700 0.000) 5.232 2.180 ( -1.947 -1.947 0.000) 2.753 2.587 ( -17.162 -17.162 0.000) 24.271 5.416 ( -70.548 -70.548 0.000) 99.769 6.086 ( 14.219 14.219 0.000) 20.109 7.687 ( 23.526 23.526 0.000) 33.271 7.849 ( -5.616 -5.616 0.000) 7.942 7.858 ( 26.566 26.566 0.000) 37.569 8.962 ( -17.237 -17.237 0.000) 24.377 9.619 ( -18.926 -18.926 0.000) 26.766 9.907 ( -21.477 -21.477 0.000) 30.373 10.351 ( -14.871 -14.871 0.000) 21.031 13.529 ( 0.017 0.017 0.000) 0.024 13.532 ( -0.033 -0.033 0.000) 0.046 15.625 ( 3.661 3.661 0.000) 5.178 15.643 ( -6.731 -6.731 0.000) 9.519 23.127 ( -5.748 -5.748 0.000) 8.129 23.455 ( -11.865 -11.865 0.000) 16.780 ======================= Grid point 49 (20/189) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 549 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 3.391 1.407 0.000) 3.671 2.134 ( -2.743 -0.505 0.000) 2.789 2.826 ( 40.654 -68.797 0.000) 79.911 3.979 ( -70.029 -75.948 0.000) 103.306 6.584 ( 33.645 -8.964 0.000) 34.818 7.316 ( -36.738 -10.617 0.000) 38.242 8.151 ( 23.026 8.480 0.000) 24.538 8.552 ( 34.800 0.642 0.000) 34.806 8.586 ( -20.715 -5.337 0.000) 21.392 9.196 ( -28.889 -4.713 0.000) 29.271 9.749 ( 7.917 -20.913 0.000) 22.362 10.027 ( -16.907 -15.738 0.000) 23.098 13.530 ( 0.047 -0.178 0.000) 0.184 13.531 ( -0.052 -0.198 0.000) 0.205 15.607 ( 1.670 1.661 0.000) 2.355 15.648 ( -1.186 4.385 0.000) 4.542 23.091 ( 2.593 -10.113 0.000) 10.440 23.224 ( -10.209 -12.424 0.000) 16.081 ======================= Grid point 60 (21/189) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -15.461 -15.461 0.000) 21.865 2.099 ( 1.218 1.218 0.000) 1.723 2.120 ( -0.890 -0.890 0.000) 1.259 2.483 ( -67.849 -67.849 0.000) 95.953 6.553 ( 7.653 7.653 0.000) 10.823 6.892 ( -24.553 -24.553 0.000) 34.723 8.316 ( 8.059 8.059 0.000) 11.397 8.464 ( -6.886 -6.886 0.000) 9.739 8.807 ( 20.932 20.932 0.000) 29.602 9.212 ( -11.071 -11.071 0.000) 15.657 9.416 ( 1.420 1.420 0.000) 2.008 9.692 ( -17.511 -17.511 0.000) 24.765 13.528 ( -0.051 -0.051 0.000) 0.072 13.528 ( -0.091 -0.091 0.000) 0.129 15.676 ( 3.774 3.774 0.000) 5.337 15.710 ( 0.923 0.923 0.000) 1.306 22.959 ( -2.337 -2.337 0.000) 3.306 23.014 ( -7.587 -7.587 0.000) 10.730 ======================= Grid point 121 (22/189) ======================= q-point: ( 0.00 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 -0.000 32.314) 32.314 0.907 ( 0.000 0.000 32.314) 32.314 2.199 ( -0.000 -0.000 108.925) 108.925 3.323 ( 0.000 0.000 37.118) 37.118 3.323 ( -0.000 0.000 37.118) 37.118 3.397 ( -0.000 -0.000 87.617) 87.617 4.210 ( 0.000 0.000 4.539) 4.539 10.933 ( -0.000 0.000 -7.070) 7.070 10.933 ( -0.000 0.000 -7.070) 7.070 11.425 ( 0.000 0.000 22.021) 22.021 12.355 ( 0.000 0.000 -5.450) 5.450 13.421 ( 0.000 0.000 -4.588) 4.588 13.421 ( 0.000 0.000 -4.588) 4.588 14.225 ( 0.000 0.000 -7.119) 7.119 14.225 ( 0.000 0.000 -7.119) 7.119 17.697 ( 0.000 0.000 -5.397) 5.397 22.256 ( 0.000 0.000 -1.518) 1.518 23.780 ( 0.000 0.000 -8.068) 8.068 ======================= Grid point 122 (23/189) ======================= q-point: ( 0.09 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 21.649 0.000 21.988) 30.857 1.634 ( 53.989 0.000 11.122) 55.122 2.761 ( 43.835 0.000 88.290) 98.573 3.082 ( -3.402 0.000 59.520) 59.617 3.291 ( 15.898 0.000 48.415) 50.959 4.150 ( 52.797 0.000 56.439) 77.284 4.363 ( 15.067 0.000 3.844) 15.549 10.720 ( -13.901 0.000 4.407) 14.582 10.848 ( -8.695 0.000 -6.934) 11.121 11.329 ( -9.660 0.000 21.195) 23.293 12.223 ( -12.440 0.000 -5.198) 13.482 13.360 ( -29.278 0.000 21.027) 36.046 13.432 ( 0.938 0.000 -3.941) 4.051 13.460 ( -15.821 0.000 6.442) 17.082 14.349 ( 11.848 0.000 -6.678) 13.600 17.740 ( -1.077 0.000 -0.667) 1.267 22.642 ( 20.804 0.000 -26.176) 33.437 23.765 ( -1.528 0.000 -8.280) 8.420 ======================= Grid point 123 (24/189) ======================= q-point: ( 0.18 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 17.837 0.000 17.742) 25.158 2.497 ( 21.924 0.000 6.959) 23.002 3.339 ( 36.605 0.000 49.043) 61.197 3.621 ( 49.350 0.000 46.564) 67.850 4.208 ( 62.128 0.000 42.899) 75.500 4.788 ( 28.022 0.000 2.723) 28.154 5.345 ( 65.042 0.000 39.469) 76.081 10.530 ( -5.931 0.000 1.046) 6.023 10.587 ( -17.865 0.000 -6.475) 19.002 11.049 ( -18.552 0.000 20.086) 27.343 11.910 ( -18.124 0.000 -4.353) 18.639 12.699 ( -29.333 0.000 25.160) 38.645 13.439 ( 0.900 0.000 -5.279) 5.355 13.454 ( 1.264 0.000 -3.070) 3.320 14.657 ( 18.605 0.000 -5.392) 19.370 17.633 ( -9.266 0.000 3.705) 9.979 22.923 ( 9.784 0.000 -23.293) 25.264 23.721 ( -2.864 0.000 -8.910) 9.359 ======================= Grid point 124 (25/189) ======================= q-point: ( 0.27 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 13.528 0.000 22.457) 26.216 2.636 ( -0.262 0.000 25.295) 25.296 4.295 ( 50.732 0.000 22.497) 55.496 4.663 ( 50.016 0.000 20.968) 54.233 5.319 ( 46.274 0.000 8.806) 47.105 5.610 ( 58.863 0.000 25.385) 64.104 6.617 ( 61.687 0.000 23.330) 65.951 10.133 ( -28.342 0.000 -5.594) 28.889 10.430 ( -5.573 0.000 -4.515) 7.172 10.602 ( -26.432 0.000 20.854) 33.668 11.552 ( -16.996 0.000 -2.864) 17.235 12.132 ( -28.474 0.000 21.489) 35.673 13.465 ( 1.530 0.000 -4.690) 4.933 13.480 ( 1.296 0.000 -2.625) 2.927 15.064 ( 22.313 0.000 -3.799) 22.634 17.384 ( -15.727 0.000 3.739) 16.166 23.084 ( 7.183 0.000 -19.261) 20.557 23.653 ( -3.943 0.000 -9.935) 10.689 ======================= Grid point 125 (26/189) ======================= q-point: ( 0.36 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 11.571 0.000 25.384) 27.897 2.587 ( -4.235 0.000 28.648) 28.959 5.181 ( 36.828 0.000 13.267) 39.144 5.416 ( 26.493 0.000 9.860) 28.268 6.350 ( 58.002 0.000 -1.601) 58.024 6.809 ( 58.779 0.000 25.777) 64.182 7.723 ( 48.562 0.000 8.322) 49.270 9.461 ( -39.615 0.000 -4.178) 39.835 10.023 ( -31.065 0.000 24.550) 39.595 10.250 ( -14.221 0.000 -4.917) 15.047 11.275 ( -10.255 0.000 0.200) 10.257 11.603 ( -23.529 0.000 20.106) 30.949 13.494 ( 1.353 0.000 -3.699) 3.938 13.503 ( 1.012 0.000 -2.423) 2.626 15.533 ( 24.921 0.000 -2.287) 25.026 17.016 ( -21.327 0.000 2.391) 21.461 23.220 ( 6.613 0.000 -16.810) 18.064 23.566 ( -4.829 0.000 -11.321) 12.308 ======================= Grid point 126 (27/189) ======================= q-point: ( 0.45 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 9.429 0.000 27.331) 28.911 2.476 ( -6.937 0.000 28.568) 29.398 5.695 ( 14.519 0.000 8.647) 16.899 5.756 ( 7.777 0.000 7.064) 10.506 7.504 ( 56.907 0.000 -5.493) 57.171 7.867 ( 46.199 0.000 17.416) 49.373 8.361 ( 3.613 0.000 -8.182) 8.944 8.582 ( -47.157 0.000 3.181) 47.265 9.541 ( -6.963 0.000 27.207) 28.084 9.845 ( -25.013 0.000 6.099) 25.746 11.165 ( -0.678 0.000 5.691) 5.731 11.259 ( -10.737 0.000 13.642) 17.361 13.514 ( 0.607 0.000 -2.852) 2.915 13.517 ( 0.317 0.000 -2.437) 2.458 16.041 ( 26.224 0.000 -0.812) 26.237 16.553 ( -25.115 0.000 0.756) 25.126 23.346 ( 6.197 0.000 -14.836) 16.078 23.463 ( -5.590 0.000 -12.992) 14.144 ======================= Grid point 133 (28/189) ======================= q-point: ( 0.09 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 15.605 15.605 19.831) 29.670 1.660 ( 26.619 26.619 16.255) 41.004 3.041 ( 9.232 9.232 47.635) 49.392 3.256 ( 37.607 37.607 70.263) 88.122 3.955 ( 26.510 26.510 28.079) 46.840 4.037 ( 25.848 25.848 82.328) 90.079 4.520 ( 15.762 15.762 4.250) 22.692 10.449 ( -15.292 -15.292 2.403) 21.759 10.956 ( 0.765 0.765 -7.114) 7.196 11.227 ( -10.291 -10.291 19.956) 24.699 12.102 ( -11.646 -11.646 -5.105) 17.243 12.936 ( -31.863 -31.863 36.820) 58.191 13.435 ( 0.616 0.616 -4.306) 4.393 13.445 ( 0.365 0.365 -3.337) 3.377 14.455 ( 10.174 10.174 -8.192) 16.557 17.702 ( -4.824 -4.824 2.085) 7.134 22.866 ( 15.103 15.103 -29.088) 36.087 23.752 ( -1.472 -1.472 -8.653) 8.899 ======================= Grid point 134 (29/189) ======================= q-point: ( 0.18 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 9.350 14.012 20.219) 26.317 2.440 ( 32.461 -2.679 8.010) 33.541 3.268 ( 17.031 1.088 66.680) 68.829 4.014 ( 46.288 31.611 26.338) 61.931 4.627 ( 53.250 30.768 37.935) 72.258 4.861 ( 27.298 9.478 10.523) 30.753 5.267 ( 63.844 1.523 39.612) 75.150 10.169 ( -14.696 -19.328 -3.936) 24.597 10.862 ( -9.176 9.937 -4.761) 14.339 10.928 ( -19.321 -11.918 16.844) 28.267 11.798 ( -18.108 -10.715 -4.198) 21.455 12.375 ( -24.812 -27.555 32.034) 49.001 13.448 ( 0.791 0.763 -4.600) 4.730 13.461 ( 1.124 0.640 -2.823) 3.105 14.718 ( 15.713 6.556 -7.762) 18.712 17.536 ( -11.917 -9.717 3.965) 15.880 23.094 ( 8.119 13.106 -24.463) 28.916 23.704 ( -3.256 -1.536 -9.112) 9.798 ======================= Grid point 135 (30/189) ======================= q-point: ( 0.27 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 11.032 6.155 22.668) 25.951 2.688 ( -0.287 4.877 26.852) 27.293 3.989 ( 48.636 -19.798 38.773) 65.275 5.006 ( 46.595 23.983 4.636) 52.610 5.463 ( 37.512 10.056 4.434) 39.089 5.732 ( 55.520 13.282 28.650) 63.873 6.571 ( 64.931 -0.618 30.473) 71.729 9.790 ( -24.978 -24.453 -5.800) 35.433 10.446 ( -27.845 -12.789 16.291) 34.703 10.677 ( -10.248 11.265 -4.160) 15.787 11.434 ( -17.468 -11.452 -2.459) 21.032 11.909 ( -23.304 -20.402 27.793) 41.614 13.468 ( 1.185 0.370 -4.568) 4.734 13.484 ( 1.121 0.371 -2.430) 2.701 15.058 ( 18.502 0.853 -5.950) 19.454 17.237 ( -18.061 -14.453 3.509) 23.397 23.216 ( 4.827 10.300 -19.976) 22.988 23.629 ( -4.242 -1.984 -9.804) 10.865 ======================= Grid point 136 (31/189) ======================= q-point: ( 0.36 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 10.749 3.304 25.464) 27.837 2.623 ( -5.082 3.434 31.320) 31.915 4.937 ( 44.103 -18.848 22.526) 52.988 5.651 ( 20.916 16.340 3.390) 26.758 6.404 ( 52.013 4.767 -0.742) 52.236 6.777 ( 50.171 -0.886 17.573) 53.167 7.749 ( 51.405 1.418 17.900) 54.451 9.189 ( -34.275 -23.389 -3.521) 41.644 9.843 ( -31.549 -13.027 20.261) 39.693 10.438 ( -15.610 10.418 -3.733) 19.135 11.150 ( -10.490 -12.283 0.495) 16.161 11.455 ( -21.543 -14.391 24.752) 35.831 13.492 ( 1.163 -0.144 -3.922) 4.094 13.504 ( 0.834 0.024 -2.366) 2.508 15.448 ( 21.014 -6.462 -3.831) 22.316 16.833 ( -22.506 -17.672 2.068) 28.689 23.301 ( 3.953 6.092 -17.020) 18.505 23.542 ( -4.397 -2.027 -11.022) 12.038 ======================= Grid point 137 (32/189) ======================= q-point: ( 0.45 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 9.244 2.319 28.112) 29.684 2.501 ( -7.227 2.363 30.298) 31.237 5.636 ( 24.652 -5.366 12.975) 28.370 5.872 ( 0.564 8.571 6.495) 10.769 7.359 ( 43.165 -16.708 0.785) 46.292 7.690 ( 35.498 -9.845 -1.541) 36.870 8.240 ( -10.869 -20.935 14.706) 27.797 8.586 ( -25.166 8.399 -7.117) 27.468 9.480 ( 9.822 -4.064 27.054) 29.067 9.999 ( -28.873 9.568 7.828) 31.408 11.034 ( -0.968 -12.920 5.982) 14.270 11.125 ( -10.626 -13.501 15.598) 23.205 13.510 ( 0.613 -0.358 -3.102) 3.183 13.515 ( 0.193 -0.258 -2.549) 2.569 15.889 ( 23.451 -13.421 -1.743) 27.076 16.365 ( -24.349 -17.565 0.250) 30.025 23.378 ( 3.916 2.038 -14.714) 15.362 23.457 ( -4.161 -0.791 -12.707) 13.394 ======================= Grid point 145 (33/189) ======================= q-point: ( 0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 7.793 7.793 22.653) 25.191 2.577 ( 17.626 17.626 7.224) 25.952 3.317 ( 2.244 2.244 82.177) 82.239 4.765 ( 41.330 41.330 13.912) 60.082 4.897 ( 19.362 19.362 10.346) 29.271 5.511 ( 31.859 31.859 9.712) 46.090 5.703 ( 46.939 46.939 53.082) 84.996 9.771 ( -22.706 -22.706 -5.759) 32.623 10.570 ( -22.658 -22.658 11.868) 34.171 10.945 ( -2.077 -2.077 -7.209) 7.784 11.515 ( -17.497 -17.497 -4.411) 25.135 11.835 ( -23.612 -23.612 40.041) 52.138 13.464 ( 0.755 0.755 -3.967) 4.109 13.476 ( 0.792 0.792 -2.465) 2.707 14.903 ( 11.280 11.280 -9.882) 18.765 17.257 ( -18.056 -18.056 3.804) 25.817 23.294 ( 5.713 5.713 -21.559) 23.023 23.669 ( -1.961 -1.961 -10.746) 11.098 ======================= Grid point 146 (34/189) ======================= q-point: ( 0.27 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 6.508 9.330 23.761) 26.343 2.812 ( -0.368 7.467 23.811) 24.957 3.612 ( 33.158 -18.265 61.498) 72.215 5.401 ( 30.608 8.133 2.452) 31.765 5.692 ( 47.301 24.622 2.878) 53.403 6.161 ( 34.963 28.076 14.339) 47.077 6.758 ( 54.891 19.290 39.754) 70.466 9.220 ( -32.325 -34.192 0.715) 47.059 10.088 ( -25.503 -20.929 7.822) 33.906 10.815 ( -10.186 1.717 -6.650) 12.285 11.133 ( -19.358 -17.950 -1.903) 26.467 11.450 ( -17.515 -23.495 37.296) 47.432 13.478 ( 0.702 0.589 -4.018) 4.121 13.491 ( 0.648 0.212 -2.399) 2.494 15.135 ( 11.756 6.628 -9.480) 16.493 16.845 ( -22.975 -24.125 2.812) 33.433 23.337 ( -0.090 -0.212 -16.189) 16.191 23.618 ( -3.461 1.362 -13.011) 13.532 ======================= Grid point 147 (35/189) ======================= q-point: ( 0.36 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 8.243 5.706 26.286) 28.133 2.707 ( -7.299 4.505 34.897) 35.936 4.445 ( 46.809 -31.356 36.532) 67.148 5.922 ( 18.883 7.938 2.358) 20.619 6.558 ( 35.272 14.303 0.541) 38.065 6.874 ( 37.949 10.223 5.933) 39.747 7.686 ( 27.698 -11.443 20.782) 36.469 8.690 ( -7.938 -22.962 16.134) 29.164 9.546 ( -29.591 -15.844 10.021) 35.029 10.543 ( -17.521 -1.044 -6.798) 18.822 10.827 ( -10.844 -18.665 1.076) 21.613 11.077 ( -20.249 -22.708 33.810) 45.484 13.491 ( 0.624 0.063 -4.066) 4.114 13.502 ( 0.448 -0.265 -2.633) 2.684 15.366 ( 11.905 -0.676 -7.386) 14.026 16.381 ( -23.160 -25.930 1.089) 34.784 23.332 ( 0.171 -4.496 -13.401) 14.136 23.532 ( -5.049 0.899 -13.484) 14.426 ======================= Grid point 148 (36/189) ======================= q-point: ( 0.45 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 8.369 3.300 29.641) 30.976 2.557 ( -7.820 2.809 33.045) 34.074 5.358 ( 42.965 -26.756 24.219) 56.111 5.988 ( -15.746 -1.538 11.758) 19.711 7.044 ( 17.389 -9.097 1.240) 19.664 7.320 ( -6.951 -27.815 -7.840) 29.723 7.990 ( 33.299 0.413 10.852) 35.025 8.730 ( -30.554 4.955 1.857) 31.009 9.350 ( 34.396 -10.527 29.758) 46.684 10.080 ( -31.472 -3.450 9.017) 32.920 10.688 ( -3.146 -20.366 6.010) 21.466 10.744 ( -10.182 -23.999 19.369) 32.477 13.502 ( 0.442 -0.416 -3.675) 3.725 13.507 ( 0.010 -0.493 -3.072) 3.112 15.623 ( 14.556 -10.952 -4.435) 18.748 15.956 ( -19.337 -20.934 -1.401) 28.533 23.358 ( 2.598 -4.918 -12.740) 13.901 23.432 ( -4.681 -2.323 -13.062) 14.068 ======================= Grid point 157 (37/189) ======================= q-point: ( 0.27 0.27 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 6.562 6.562 25.623) 27.252 2.937 ( -0.356 -0.356 0.203) 0.543 3.358 ( 0.749 0.749 94.638) 94.644 5.592 ( 16.472 16.472 9.511) 25.161 6.342 ( 36.174 36.174 -6.815) 51.610 6.759 ( 29.993 29.993 5.069) 42.719 7.161 ( 14.389 14.389 33.534) 39.225 8.501 ( -31.352 -31.352 20.477) 48.838 9.682 ( -20.093 -20.093 1.761) 28.471 10.739 ( -12.514 -12.514 -10.215) 20.435 10.747 ( -17.187 -17.187 -0.531) 24.312 11.017 ( -20.792 -20.792 41.878) 51.170 13.490 ( 0.509 0.509 -3.493) 3.567 13.492 ( -0.036 -0.036 -3.074) 3.075 15.286 ( 7.700 7.700 -11.080) 15.536 16.340 ( -25.364 -25.364 1.521) 35.902 23.264 ( -5.090 -5.090 -11.418) 13.498 23.614 ( -3.137 -3.137 -15.332) 15.961 ======================= Grid point 158 (38/189) ======================= q-point: ( 0.36 0.27 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 4.403 5.566 27.115) 28.029 2.762 ( -11.062 -1.008 23.356) 25.863 3.757 ( 33.584 -33.828 64.765) 80.416 5.999 ( 17.124 3.760 10.378) 20.373 6.800 ( -27.793 -36.970 9.960) 47.312 7.004 ( 23.240 27.390 -7.115) 36.619 7.459 ( 29.444 8.565 7.189) 31.496 8.430 ( 22.707 -4.790 41.844) 47.848 9.270 ( -22.139 -11.239 3.587) 25.086 10.317 ( -21.445 -20.754 -3.825) 30.087 10.524 ( -12.920 -13.026 -0.019) 18.347 10.587 ( -22.258 -25.487 35.576) 49.099 13.491 ( 0.086 -0.231 -3.956) 3.963 13.498 ( 0.299 0.126 -3.230) 3.246 15.415 ( 5.246 4.670 -10.368) 12.523 15.898 ( -18.317 -20.851 -0.739) 27.763 23.187 ( -1.936 -8.567 -10.093) 13.379 23.495 ( -8.163 -5.511 -14.078) 17.181 ======================= Grid point 159 (39/189) ======================= q-point: ( 0.45 0.27 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 5.748 0.755 28.042) 28.635 2.578 ( -7.730 -2.265 28.452) 29.570 4.573 ( 47.552 -48.506 44.420) 81.162 5.564 ( -49.439 -42.982 28.368) 71.389 6.819 ( 22.844 -11.066 1.063) 25.406 7.170 ( -7.692 9.883 -6.769) 14.236 8.118 ( 34.858 10.550 7.498) 37.183 8.754 ( -27.136 -4.002 7.978) 28.566 9.086 ( 35.559 -12.369 32.609) 49.808 9.806 ( -33.212 -23.118 17.777) 44.198 10.249 ( -5.221 -24.288 15.661) 29.368 10.315 ( -9.149 -16.774 1.929) 19.204 13.495 ( 0.329 -0.210 -3.974) 3.993 13.500 ( -0.104 -0.051 -3.477) 3.479 15.505 ( 4.495 -1.122 -7.738) 9.019 15.630 ( -9.177 -10.788 -4.119) 14.750 23.204 ( 3.740 -9.946 -10.553) 14.976 23.326 ( -8.099 -8.541 -12.129) 16.902 ======================= Grid point 169 (40/189) ======================= q-point: ( 0.36 0.36 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 0.800 0.800 25.080) 25.106 2.548 ( -17.983 -17.983 -4.272) 25.788 3.401 ( 1.366 1.366 101.009) 101.028 5.690 ( -60.172 -60.172 28.301) 89.679 6.219 ( 15.085 15.085 12.636) 24.794 7.484 ( 13.440 13.440 -9.765) 21.369 7.855 ( 25.475 25.475 -0.049) 36.027 8.379 ( 1.212 1.212 41.342) 41.377 9.114 ( -5.312 -5.312 14.022) 15.908 9.884 ( -21.465 -21.465 -2.656) 30.472 10.031 ( -26.544 -26.544 39.704) 54.640 10.273 ( -14.768 -14.768 -7.189) 22.088 13.489 ( 0.169 0.169 -4.239) 4.246 13.502 ( 0.146 0.146 -2.955) 2.962 15.507 ( 3.645 3.645 -11.487) 12.590 15.605 ( -8.574 -8.574 -3.668) 12.669 23.039 ( -5.430 -5.430 -8.651) 11.567 23.326 ( -10.670 -10.670 -12.322) 19.482 ======================= Grid point 170 (41/189) ======================= q-point: ( 0.45 0.36 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -0.957 -23.063 3.335) 23.322 2.393 ( -4.766 -12.779 13.320) 19.064 3.707 ( 28.533 -30.757 86.546) 96.178 4.526 ( -53.024 -54.484 55.475) 94.115 6.686 ( 29.907 -3.614 9.950) 31.725 7.295 ( -27.269 -3.431 -0.264) 27.485 8.384 ( 25.376 16.224 7.098) 30.945 8.620 ( 14.128 -2.737 18.772) 23.653 8.976 ( -4.567 -1.411 29.648) 30.030 9.360 ( -30.010 -16.867 18.747) 39.198 9.788 ( 2.572 -22.908 8.269) 24.490 9.979 ( -13.899 -17.903 -3.651) 22.957 13.496 ( 0.424 0.231 -3.661) 3.692 13.502 ( -0.163 0.148 -3.015) 3.023 15.531 ( -0.125 0.243 -7.523) 7.528 15.542 ( -0.154 3.117 -10.210) 10.676 23.002 ( 2.110 -9.324 -8.691) 12.920 23.119 ( -9.126 -11.323 -10.159) 17.740 ======================= Grid point 181 (42/189) ======================= q-point: ( 0.45 0.45 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -15.770 -15.770 -5.947) 23.082 1.980 ( -27.316 -27.316 -7.384) 39.330 3.449 ( 0.787 0.787 104.391) 104.397 3.689 ( -25.968 -25.968 94.571) 101.451 6.717 ( 8.264 8.264 15.467) 19.386 7.013 ( -19.482 -19.482 11.721) 29.941 8.720 ( 10.571 10.571 35.837) 38.830 8.771 ( 20.478 20.478 -3.431) 29.163 8.903 ( -6.274 -6.274 40.651) 41.608 9.182 ( -11.377 -11.377 -3.059) 16.377 9.411 ( -5.346 -5.346 3.543) 8.349 9.619 ( -17.437 -17.437 -6.821) 25.585 13.501 ( 0.242 0.242 -2.934) 2.954 13.504 ( -0.008 -0.008 -2.654) 2.655 15.571 ( 2.654 2.654 -10.198) 10.866 15.593 ( 0.956 0.956 -11.373) 11.453 22.879 ( -2.244 -2.244 -7.740) 8.365 22.927 ( -6.865 -6.865 -8.342) 12.801 ======================= Grid point 242 (43/189) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.000 0.000 5.032) 5.032 1.250 ( 0.000 0.000 5.032) 5.032 4.331 ( 0.000 0.000 104.060) 104.060 4.356 ( 0.000 0.000 10.415) 10.415 4.374 ( 0.000 -0.000 63.477) 63.477 4.374 ( 0.000 0.000 63.477) 63.477 5.359 ( 0.000 0.000 103.111) 103.111 10.722 ( 0.000 0.000 -14.047) 14.047 10.722 ( 0.000 -0.000 -14.047) 14.047 12.028 ( 0.000 0.000 36.705) 36.705 12.191 ( 0.000 0.000 -10.928) 10.928 13.248 ( 0.000 0.000 -13.774) 13.774 13.248 ( 0.000 0.000 -13.774) 13.774 14.059 ( 0.000 0.000 -8.003) 8.003 14.059 ( -0.000 -0.000 -8.003) 8.003 17.544 ( 0.000 0.000 -9.594) 9.594 22.205 ( 0.000 0.000 -3.817) 3.817 23.546 ( 0.000 0.000 -15.127) 15.127 ======================= Grid point 243 (44/189) ======================= q-point: ( 0.09 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 18.681 0.000 8.185) 20.395 1.736 ( 39.982 0.000 -0.935) 39.993 4.369 ( 4.630 0.000 52.341) 52.546 4.370 ( 1.647 0.000 67.188) 67.208 4.512 ( 13.444 0.000 21.215) 25.116 4.654 ( 30.505 0.000 94.261) 99.074 5.690 ( 30.628 0.000 90.066) 95.132 10.622 ( -8.727 0.000 -11.454) 14.400 10.649 ( -7.470 0.000 -12.947) 14.948 11.881 ( -13.878 0.000 31.028) 33.991 12.072 ( -11.176 0.000 -9.433) 14.625 13.247 ( -0.264 0.000 -14.236) 14.239 13.302 ( 4.119 0.000 -8.983) 9.882 13.719 ( -27.473 0.000 6.426) 28.214 14.188 ( 12.657 0.000 -8.110) 15.032 17.638 ( 5.449 0.000 -8.920) 10.453 22.292 ( 7.547 0.000 -11.804) 14.010 23.525 ( -2.105 0.000 -15.469) 15.612 ======================= Grid point 244 (45/189) ======================= q-point: ( 0.18 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 22.389 0.000 13.253) 26.017 2.525 ( 34.733 0.000 -3.386) 34.897 4.519 ( 15.018 0.000 63.201) 64.961 4.622 ( 21.480 0.000 44.548) 49.456 4.887 ( 24.482 0.000 16.697) 29.634 5.464 ( 48.919 0.000 75.008) 89.550 6.444 ( 42.781 0.000 66.732) 79.268 10.424 ( -15.369 0.000 -9.554) 18.097 10.438 ( -9.022 0.000 -10.009) 13.475 11.532 ( -20.554 0.000 25.189) 32.510 11.786 ( -16.615 0.000 -7.625) 18.281 13.089 ( -24.055 0.000 3.156) 24.261 13.325 ( -2.346 0.000 2.244) 3.246 13.374 ( 2.932 0.000 -4.156) 5.086 14.526 ( 20.600 0.000 -6.720) 21.668 17.648 ( -5.173 0.000 -3.235) 6.101 22.455 ( 8.337 0.000 -21.458) 23.021 23.464 ( -3.989 0.000 -16.473) 16.950 ======================= Grid point 245 (46/189) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 19.115 0.000 19.287) 27.155 3.001 ( 13.520 0.000 8.745) 16.102 4.978 ( 29.551 0.000 42.974) 52.154 5.137 ( 27.064 0.000 19.658) 33.449 5.508 ( 39.369 0.000 18.352) 43.436 6.498 ( 53.916 0.000 58.073) 79.243 7.285 ( 40.206 0.000 41.080) 57.481 10.035 ( -24.050 0.000 -3.233) 24.267 10.270 ( -8.372 0.000 -11.645) 14.342 11.073 ( -26.219 0.000 23.035) 34.901 11.477 ( -12.947 0.000 -3.978) 13.544 12.569 ( -26.477 0.000 17.387) 31.675 13.355 ( 2.827 0.000 -4.102) 4.982 13.420 ( 1.874 0.000 -2.530) 3.149 14.975 ( 24.369 0.000 -4.404) 24.764 17.441 ( -15.302 0.000 0.784) 15.322 22.616 ( 8.075 0.000 -25.408) 26.661 23.370 ( -5.563 0.000 -18.075) 18.911 ======================= Grid point 246 (47/189) ======================= q-point: ( 0.36 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 14.818 0.000 24.351) 28.505 3.121 ( 0.300 0.000 20.738) 20.740 5.558 ( 25.913 0.000 23.226) 34.798 5.613 ( 20.417 0.000 8.551) 22.135 6.405 ( 49.208 0.000 7.621) 49.795 7.541 ( 50.469 0.000 46.508) 68.630 7.955 ( 25.194 0.000 12.426) 28.092 9.488 ( -29.922 0.000 9.258) 31.321 10.087 ( -10.464 0.000 -11.557) 15.591 10.505 ( -30.264 0.000 19.489) 35.996 11.320 ( -2.477 0.000 5.934) 6.430 12.065 ( -24.024 0.000 22.605) 32.987 13.412 ( 2.685 0.000 -3.231) 4.201 13.451 ( 1.228 0.000 -2.038) 2.380 15.481 ( 26.726 0.000 -2.357) 26.830 17.062 ( -22.526 0.000 1.607) 22.583 22.777 ( 8.258 0.000 -25.896) 27.181 23.246 ( -6.840 0.000 -20.149) 21.279 ======================= Grid point 247 (48/189) ======================= q-point: ( 0.45 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( 10.732 0.000 26.550) 28.637 3.057 ( -6.227 0.000 25.727) 26.470 5.910 ( 8.613 0.000 7.464) 11.397 5.914 ( 8.977 0.000 12.052) 15.028 7.370 ( 46.265 0.000 -6.669) 46.743 8.082 ( -18.415 0.000 -14.998) 23.750 8.440 ( 38.464 0.000 39.211) 54.927 8.979 ( -19.589 0.000 31.889) 37.425 9.881 ( -7.978 0.000 -4.121) 8.980 9.965 ( -19.695 0.000 11.969) 23.047 11.382 ( 8.541 0.000 16.433) 18.520 11.645 ( -17.770 0.000 22.827) 28.928 13.453 ( 1.397 0.000 -2.282) 2.675 13.465 ( 0.145 0.000 -1.912) 1.918 16.024 ( 27.938 0.000 -0.663) 27.946 16.570 ( -26.773 0.000 0.767) 26.784 22.942 ( 8.281 0.000 -24.597) 25.953 23.101 ( -7.791 0.000 -22.464) 23.777 ======================= Grid point 254 (49/189) ======================= q-point: ( 0.09 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 18.018 18.018 6.303) 26.249 1.854 ( 22.836 22.836 1.728) 32.341 4.170 ( 0.364 0.364 63.559) 63.561 4.565 ( 10.976 10.976 15.148) 21.689 4.874 ( 21.941 21.941 46.704) 56.072 4.927 ( 24.942 24.942 89.646) 96.336 5.818 ( 18.235 18.235 92.280) 95.815 10.374 ( -15.412 -15.412 -8.685) 23.462 10.741 ( 0.601 0.601 -14.342) 14.367 11.732 ( -14.333 -14.333 27.820) 34.421 11.953 ( -10.993 -10.993 -9.695) 18.322 13.277 ( 1.140 1.140 -12.478) 12.581 13.319 ( 1.726 1.726 -5.653) 6.158 13.492 ( -20.137 -20.137 17.050) 33.192 14.250 ( 8.608 8.608 -10.985) 16.397 17.660 ( 0.039 0.039 -6.559) 6.559 22.391 ( 8.490 8.490 -18.262) 21.855 23.507 ( -1.882 -1.882 -15.618) 15.843 ======================= Grid point 255 (50/189) ======================= q-point: ( 0.18 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 14.550 15.526 13.126) 25.001 2.518 ( 32.624 0.501 -1.253) 32.652 4.411 ( 22.467 0.739 50.420) 55.204 4.830 ( 15.662 13.461 24.065) 31.712 5.186 ( 17.364 26.084 44.138) 54.130 5.640 ( 42.476 12.165 65.536) 79.039 6.483 ( 44.592 9.153 72.972) 86.007 10.052 ( -17.267 -20.822 -7.657) 28.113 10.673 ( -6.970 7.355 -13.475) 16.860 11.363 ( -21.905 -16.353 23.442) 36.011 11.675 ( -16.218 -10.555 -7.833) 20.876 12.996 ( -24.461 -11.682 24.151) 36.305 13.302 ( 1.378 0.316 -8.673) 8.787 13.397 ( 2.413 1.710 -1.959) 3.548 14.521 ( 17.637 1.579 -10.684) 20.681 17.573 ( -9.362 -8.077 -1.478) 12.452 22.567 ( 8.464 9.508 -25.650) 28.635 23.449 ( -3.946 -1.544 -16.123) 16.670 ======================= Grid point 256 (51/189) ======================= q-point: ( 0.27 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 15.711 6.260 19.633) 25.913 3.007 ( 15.573 -0.123 5.210) 16.422 4.942 ( 28.930 -0.972 44.441) 53.037 5.248 ( 26.340 10.743 15.335) 32.316 5.683 ( 33.167 15.491 25.255) 44.472 6.503 ( 42.935 -0.129 48.718) 64.938 7.419 ( 47.455 14.010 50.674) 70.825 9.668 ( -22.297 -24.902 -5.379) 33.856 10.480 ( -12.769 9.257 -11.920) 19.769 10.897 ( -24.360 -16.692 22.515) 37.135 11.366 ( -13.411 -10.813 -3.629) 17.605 12.514 ( -24.487 -6.456 27.298) 37.235 13.342 ( 2.579 -0.638 -6.769) 7.272 13.435 ( 1.413 1.127 -1.418) 2.297 14.911 ( 21.324 -4.364 -7.731) 23.098 17.296 ( -18.194 -14.372 1.357) 23.225 22.717 ( 6.913 8.463 -27.721) 29.797 23.354 ( -5.562 -1.444 -17.253) 18.185 ======================= Grid point 257 (52/189) ======================= q-point: ( 0.36 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 14.149 2.743 24.024) 28.015 3.155 ( 0.836 2.177 17.616) 17.769 5.517 ( 27.559 -2.555 30.335) 41.063 5.737 ( 20.698 10.536 5.269) 23.816 6.472 ( 44.378 5.930 9.523) 45.774 7.281 ( 34.634 -14.797 32.027) 49.439 8.270 ( 35.954 20.085 31.177) 51.654 9.161 ( -28.387 -25.615 3.796) 38.423 10.141 ( -20.705 -1.409 -1.559) 20.811 10.465 ( -18.152 -3.057 13.410) 22.774 11.196 ( -2.963 -12.093 5.601) 13.652 12.025 ( -24.614 -4.348 28.076) 37.590 13.396 ( 2.703 -1.354 -4.525) 5.442 13.456 ( 0.739 0.267 -1.522) 1.713 15.357 ( 23.734 -10.451 -4.620) 26.341 16.874 ( -23.984 -18.237 1.525) 30.168 22.847 ( 6.418 5.692 -26.786) 28.126 23.235 ( -6.402 -1.154 -19.187) 20.259 ======================= Grid point 258 (53/189) ======================= q-point: ( 0.45 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 11.091 2.200 25.826) 28.193 3.089 ( -6.627 2.513 24.337) 25.348 5.941 ( 13.428 3.400 14.907) 20.349 6.013 ( 6.033 8.771 6.736) 12.598 7.329 ( 39.364 -5.992 -2.329) 39.885 7.764 ( 5.871 -21.604 4.940) 22.926 8.627 ( -6.579 5.764 14.335) 16.793 8.701 ( -6.965 -17.596 31.797) 37.002 9.888 ( 1.957 2.793 8.722) 9.365 10.133 ( -16.635 8.994 6.406) 19.966 11.263 ( 9.776 -11.796 17.456) 23.226 11.569 ( -20.416 -7.519 26.049) 33.939 13.441 ( 1.718 -1.237 -2.836) 3.539 13.461 ( -0.305 -0.584 -1.910) 2.021 15.848 ( 25.902 -15.882 -1.945) 30.446 16.370 ( -26.448 -18.833 0.189) 32.469 22.975 ( 6.515 2.519 -24.502) 25.478 23.105 ( -6.626 0.074 -21.754) 22.741 ======================= Grid point 266 (54/189) ======================= q-point: ( 0.18 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 11.162 11.162 17.733) 23.741 2.639 ( 14.258 14.258 -3.129) 20.405 4.613 ( 18.077 18.077 42.399) 49.509 5.138 ( 16.958 16.958 11.997) 26.815 5.692 ( 13.791 13.791 76.439) 78.888 5.895 ( 27.441 27.441 29.875) 48.975 6.974 ( 37.810 37.810 70.764) 88.695 9.628 ( -22.171 -22.171 -7.947) 32.346 10.717 ( -2.695 -2.695 -15.655) 16.112 10.941 ( -24.696 -24.696 22.471) 41.530 11.402 ( -16.190 -16.190 -6.527) 23.808 12.677 ( -18.324 -18.324 39.966) 47.632 13.324 ( 1.157 1.157 -10.821) 10.944 13.433 ( 1.485 1.485 -0.210) 2.110 14.639 ( 9.983 9.983 -15.428) 20.913 17.317 ( -17.600 -17.600 1.109) 24.915 22.751 ( 7.831 7.831 -29.890) 31.876 23.402 ( -3.287 -3.287 -15.873) 16.540 ======================= Grid point 267 (55/189) ======================= q-point: ( 0.27 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 9.245 11.013 20.475) 25.020 2.966 ( 14.431 -4.323 -1.783) 15.169 5.011 ( 20.334 7.960 53.692) 57.962 5.522 ( 23.449 15.567 10.025) 29.877 6.022 ( 24.387 16.595 36.737) 47.114 6.560 ( 33.748 10.114 29.171) 45.740 7.800 ( 41.713 21.541 60.993) 76.969 9.170 ( -23.344 -23.907 -5.674) 33.892 10.424 ( -26.036 -22.058 19.356) 39.231 10.599 ( -9.656 -4.599 -10.906) 15.275 11.080 ( -14.838 -17.138 -2.620) 22.820 12.303 ( -19.840 -14.203 42.864) 49.323 13.345 ( 1.159 0.879 -9.543) 9.653 13.449 ( 0.288 0.031 -0.391) 0.486 14.882 ( 13.903 2.195 -14.665) 20.327 16.899 ( -24.003 -24.784 1.886) 34.553 22.864 ( 3.961 4.806 -29.042) 29.702 23.318 ( -5.137 -2.147 -16.694) 17.598 ======================= Grid point 268 (56/189) ======================= q-point: ( 0.36 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 10.862 4.862 22.162) 25.155 3.136 ( 2.731 -5.897 7.717) 10.089 5.459 ( 25.956 -3.107 51.836) 58.054 5.992 ( 20.608 13.931 4.429) 25.266 6.600 ( 30.793 6.890 10.271) 33.184 7.146 ( 24.161 2.612 20.625) 31.875 8.304 ( -2.331 -26.010 38.509) 46.528 8.937 ( 8.684 13.441 8.903) 18.313 9.930 ( -20.401 -18.051 21.771) 34.871 10.386 ( -10.792 -6.710 -5.250) 13.749 10.875 ( -4.847 -19.198 4.658) 20.341 11.869 ( -24.427 -11.987 40.854) 49.086 13.373 ( 1.660 -0.627 -7.323) 7.535 13.449 ( -0.302 -1.239 -1.568) 2.021 15.174 ( 15.650 -6.100 -10.839) 19.990 16.402 ( -25.468 -27.486 0.727) 37.478 22.927 ( 2.924 0.895 -25.932) 26.112 23.205 ( -6.078 -1.828 -18.333) 19.401 ======================= Grid point 269 (57/189) ======================= q-point: ( 0.45 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 9.580 0.266 21.839) 23.850 3.101 ( -5.394 -3.129 17.483) 18.562 5.979 ( 23.358 -2.204 30.686) 38.628 6.228 ( 0.656 11.255 9.490) 14.736 7.099 ( 18.376 -12.494 7.305) 23.391 7.365 ( -6.052 -21.227 13.020) 25.627 8.296 ( 17.538 -11.101 21.291) 29.734 8.828 ( -26.127 7.101 8.617) 28.413 9.921 ( 15.690 -1.222 20.759) 26.051 10.187 ( -10.283 -4.646 4.000) 11.972 10.935 ( 12.485 -20.488 20.602) 31.624 11.351 ( -26.495 -14.687 36.190) 47.195 13.408 ( 1.733 -1.855 -4.905) 5.523 13.436 ( -1.031 -1.957 -3.005) 3.731 15.510 ( 18.642 -15.538 -6.219) 25.052 15.919 ( -22.805 -23.890 -2.097) 33.094 22.994 ( 4.006 -1.616 -22.865) 23.269 23.088 ( -5.510 -2.161 -20.379) 21.221 ======================= Grid point 278 (58/189) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 7.894 7.894 22.919) 25.493 2.867 ( -3.346 -3.346 -8.517) 9.743 5.200 ( 9.700 9.700 73.389) 74.660 5.840 ( 17.990 17.990 13.481) 28.792 6.371 ( 20.568 20.568 19.746) 35.156 6.944 ( 25.178 25.178 14.481) 38.439 8.008 ( -9.527 -9.527 48.442) 50.281 8.921 ( 7.225 7.225 18.384) 21.033 9.953 ( -22.874 -22.874 25.859) 41.414 10.445 ( -12.405 -12.405 -18.831) 25.737 10.735 ( -16.305 -16.305 -0.642) 23.068 11.977 ( -18.782 -18.782 50.489) 57.050 13.365 ( 0.894 0.894 -9.659) 9.741 13.433 ( -1.409 -1.409 -1.455) 2.467 14.983 ( 7.072 7.072 -18.190) 20.758 16.370 ( -27.237 -27.237 1.088) 38.535 22.898 ( -0.604 -0.604 -25.002) 25.016 23.258 ( -4.326 -4.326 -18.375) 19.366 ======================= Grid point 279 (59/189) ======================= q-point: ( 0.36 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( -0.002 -8.729 3.393) 9.365 2.921 ( 3.084 -10.049 9.715) 14.314 5.421 ( 14.524 -0.067 81.309) 82.596 6.247 ( 20.421 12.235 12.396) 26.840 6.756 ( 13.561 5.065 0.561) 14.487 7.301 ( -4.488 7.263 21.602) 23.228 7.737 ( 7.809 -18.388 25.549) 32.432 9.306 ( 17.405 19.327 29.752) 39.517 9.533 ( -14.834 -19.669 33.124) 41.282 10.153 ( -14.287 -16.921 -11.499) 24.953 10.485 ( -8.128 -19.416 1.034) 21.074 11.543 ( -25.495 -20.983 52.228) 61.790 13.375 ( 0.124 0.588 -8.606) 8.627 13.409 ( -0.770 -2.324 -4.110) 4.784 15.134 ( 7.910 1.398 -16.753) 18.579 15.875 ( -21.871 -23.832 -1.600) 32.386 22.880 ( -0.361 -4.690 -20.730) 21.257 23.144 ( -6.957 -4.990 -19.198) 21.021 ======================= Grid point 280 (60/189) ======================= q-point: ( 0.45 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 4.747 -17.992 4.486) 19.140 2.914 ( -3.370 -14.661 8.910) 17.484 5.810 ( 24.543 -12.129 68.201) 73.491 6.313 ( -20.484 -8.646 37.975) 44.005 6.906 ( 12.201 -8.357 8.658) 17.137 7.126 ( -6.985 6.263 7.969) 12.310 8.257 ( 33.250 4.438 8.576) 34.623 8.918 ( -31.809 1.906 7.676) 32.778 9.812 ( 14.057 -9.355 28.800) 33.385 9.961 ( -5.588 -16.327 2.968) 17.510 10.501 ( 13.687 -22.246 23.989) 35.464 10.983 ( -29.696 -22.293 48.585) 61.150 13.381 ( 0.667 -0.720 -7.325) 7.390 13.397 ( -0.722 -1.443 -6.237) 6.442 15.298 ( 9.161 -5.643 -12.056) 16.159 15.521 ( -14.067 -14.989 -6.322) 21.507 22.905 ( 3.202 -6.745 -18.848) 20.273 23.005 ( -6.530 -6.463 -18.817) 20.941 ======================= Grid point 290 (61/189) ======================= q-point: ( 0.36 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -19.106 -19.106 -11.296) 29.286 2.785 ( -10.348 -10.348 9.339) 17.361 5.468 ( 4.986 4.986 97.273) 97.529 6.487 ( -26.947 -26.947 45.485) 59.340 6.531 ( 16.671 16.671 16.151) 28.578 7.389 ( 5.136 5.136 5.155) 8.906 7.876 ( 22.018 22.018 3.058) 31.288 9.216 ( -11.936 -11.936 33.067) 37.127 9.651 ( 13.942 13.942 45.366) 49.465 9.763 ( -19.541 -19.541 -10.998) 29.743 10.126 ( -15.836 -15.836 -5.006) 22.948 11.054 ( -27.592 -27.592 58.361) 70.204 13.372 ( -0.636 -0.636 -6.799) 6.858 13.391 ( 0.381 0.381 -8.995) 9.011 15.192 ( 3.650 3.650 -18.916) 19.608 15.507 ( -13.143 -13.143 -5.822) 19.477 22.787 ( -3.745 -3.745 -16.524) 17.352 23.007 ( -8.308 -8.308 -18.079) 21.561 ======================= Grid point 291 (62/189) ======================= q-point: ( 0.45 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 3.656 -38.042 -10.008) 39.506 2.480 ( -18.181 -30.971 -3.731) 36.107 5.632 ( 12.054 -4.695 96.286) 97.151 5.966 ( -22.190 -18.340 80.088) 85.104 6.934 ( 22.106 6.444 12.643) 26.269 7.317 ( -13.651 7.243 1.911) 15.572 8.403 ( 29.187 10.141 0.293) 30.900 8.939 ( -21.694 2.850 9.631) 23.906 9.517 ( 1.608 -20.095 5.885) 21.001 9.705 ( -11.738 -8.485 13.144) 19.558 10.093 ( 15.477 -17.419 37.025) 43.748 10.512 ( -25.549 -23.754 56.711) 66.582 13.376 ( 0.804 0.361 -8.379) 8.425 13.391 ( -0.443 0.444 -8.713) 8.735 15.260 ( 3.163 0.621 -16.776) 17.083 15.335 ( -5.250 -4.611 -11.567) 13.514 22.761 ( 1.530 -6.924 -15.000) 16.592 22.848 ( -6.916 -8.585 -15.975) 19.410 ======================= Grid point 302 (63/189) ======================= q-point: ( 0.45 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -16.335 -16.335 -12.102) 26.079 1.793 ( -31.698 -31.698 -11.565) 46.295 5.612 ( 2.048 2.048 105.863) 105.902 5.707 ( -8.124 -8.124 101.283) 101.932 7.092 ( 9.692 9.692 18.766) 23.239 7.295 ( -8.604 -8.604 13.259) 17.996 8.686 ( 18.706 18.706 -4.295) 26.800 9.087 ( -11.690 -11.690 -6.607) 17.803 9.132 ( 5.105 5.105 4.864) 8.705 9.463 ( -17.116 -17.116 -6.829) 25.150 9.932 ( 1.961 1.961 62.036) 62.098 10.111 ( -15.409 -15.409 61.967) 65.687 13.390 ( 0.746 0.746 -8.874) 8.937 13.398 ( 0.044 0.044 -8.850) 8.851 15.283 ( 1.086 1.086 -18.525) 18.589 15.295 ( -0.491 -0.491 -16.394) 16.409 22.668 ( -1.758 -1.758 -12.857) 13.095 22.703 ( -5.154 -5.154 -13.375) 15.231 ======================= Grid point 363 (64/189) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 -0.000 -4.886) 4.886 1.229 ( 0.000 0.000 -4.886) 4.886 4.638 ( 0.000 0.000 18.004) 18.004 5.702 ( 0.000 0.000 66.950) 66.950 5.702 ( 0.000 0.000 66.950) 66.950 6.340 ( 0.000 0.000 96.724) 96.724 7.401 ( 0.000 0.000 99.862) 99.862 10.373 ( -0.000 0.000 -20.862) 20.862 10.373 ( 0.000 -0.000 -20.862) 20.862 11.918 ( -0.000 -0.000 -16.454) 16.454 12.822 ( 0.000 0.000 41.100) 41.100 12.851 ( 0.000 0.000 -25.501) 25.501 12.851 ( 0.000 0.000 -25.501) 25.501 13.946 ( 0.000 0.000 -3.115) 3.115 13.946 ( -0.000 0.000 -3.115) 3.115 17.327 ( 0.000 0.000 -11.842) 11.842 22.096 ( 0.000 0.000 -7.243) 7.243 23.187 ( -0.000 -0.000 -20.591) 20.591 ======================= Grid point 364 (65/189) ======================= q-point: ( 0.09 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 23.969 0.000 -2.589) 24.109 1.643 ( 35.197 0.000 -7.182) 35.922 4.738 ( 9.821 0.000 16.781) 19.444 5.696 ( 0.947 0.000 64.811) 64.818 5.712 ( 1.014 0.000 65.780) 65.788 6.538 ( 18.909 0.000 91.859) 93.785 7.526 ( 11.912 0.000 90.065) 90.849 10.305 ( -6.435 0.000 -19.958) 20.970 10.344 ( -2.998 0.000 -16.676) 16.943 11.815 ( -9.663 0.000 -15.004) 17.847 12.391 ( -23.320 0.000 8.320) 24.760 12.848 ( -0.426 0.000 -24.798) 24.802 13.191 ( 13.373 0.000 6.585) 14.907 13.802 ( -12.465 0.000 3.245) 12.880 14.070 ( 12.816 0.000 -2.980) 13.158 17.415 ( 6.832 0.000 -12.771) 14.484 22.086 ( -0.717 0.000 -9.909) 9.934 23.158 ( -2.827 0.000 -20.951) 21.141 ======================= Grid point 365 (66/189) ======================= q-point: ( 0.18 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 28.246 0.000 2.038) 28.319 2.394 ( 37.269 0.000 -8.879) 38.312 5.007 ( 16.787 0.000 13.544) 21.569 5.752 ( 3.472 0.000 58.928) 59.030 5.801 ( 10.617 0.000 55.229) 56.241 7.046 ( 31.577 0.000 79.384) 85.434 7.817 ( 15.551 0.000 64.382) 66.233 10.147 ( -8.866 0.000 -18.652) 20.652 10.256 ( -5.935 0.000 -4.101) 7.214 11.585 ( -12.289 0.000 -11.271) 16.675 11.917 ( -24.490 0.000 7.890) 25.730 12.815 ( -3.849 0.000 -20.790) 21.143 13.363 ( 4.956 0.000 5.453) 7.369 13.553 ( -10.603 0.000 12.302) 16.240 14.433 ( 22.575 0.000 -1.612) 22.632 17.501 ( 0.147 0.000 -10.870) 10.871 22.083 ( 0.755 0.000 -16.256) 16.273 23.077 ( -5.368 0.000 -21.989) 22.635 ======================= Grid point 366 (67/189) ======================= q-point: ( 0.27 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 24.791 0.000 6.982) 25.755 3.025 ( 25.159 0.000 -4.596) 25.575 5.374 ( 19.568 0.000 9.250) 21.644 5.862 ( 7.692 0.000 42.686) 43.374 6.128 ( 22.249 0.000 38.028) 44.058 7.750 ( 38.691 0.000 62.810) 73.771 8.063 ( 7.712 0.000 29.715) 30.699 9.972 ( -8.620 0.000 -17.220) 19.257 10.104 ( -9.610 0.000 13.717) 16.749 11.279 ( -23.805 0.000 -3.793) 24.106 11.528 ( -8.405 0.000 9.252) 12.500 12.664 ( -11.493 0.000 -7.163) 13.543 13.426 ( 2.164 0.000 4.212) 4.735 13.430 ( -1.963 0.000 11.541) 11.706 14.921 ( 26.212 0.000 -0.305) 26.213 17.389 ( -11.515 0.000 -6.095) 13.028 22.128 ( 4.022 0.000 -22.690) 23.044 22.949 ( -7.456 0.000 -23.566) 24.717 ======================= Grid point 367 (68/189) ======================= q-point: ( 0.36 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 18.554 0.000 11.374) 21.763 3.367 ( 9.671 0.000 4.545) 10.686 5.748 ( 17.499 0.000 5.401) 18.314 6.032 ( 8.246 0.000 22.110) 23.598 6.655 ( 30.120 0.000 16.894) 34.535 8.078 ( -6.662 0.000 -1.594) 6.850 8.539 ( 40.281 0.000 46.966) 61.874 9.812 ( -7.313 0.000 -12.682) 14.640 9.886 ( -11.468 0.000 26.048) 28.461 10.709 ( -31.644 0.000 5.055) 32.046 11.544 ( 7.383 0.000 14.681) 16.433 12.387 ( -15.688 0.000 8.423) 17.806 13.438 ( 1.768 0.000 7.227) 7.440 13.461 ( 1.460 0.000 3.917) 4.180 15.458 ( 28.021 0.000 0.382) 28.023 17.060 ( -21.200 0.000 -2.175) 21.311 22.242 ( 7.298 0.000 -26.642) 27.624 22.786 ( -8.990 0.000 -25.411) 26.955 ======================= Grid point 368 (69/189) ======================= q-point: ( 0.45 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( 11.090 0.000 13.535) 17.498 3.432 ( -2.349 0.000 11.563) 11.799 6.031 ( 10.276 0.000 4.030) 11.037 6.130 ( 0.470 0.000 8.295) 8.308 7.269 ( 30.474 0.000 -2.753) 30.598 7.797 ( -21.454 0.000 -12.977) 25.074 9.316 ( 37.747 0.000 37.100) 52.927 9.703 ( -2.744 0.000 -4.913) 5.627 9.705 ( -5.693 0.000 26.066) 26.680 10.053 ( -34.485 0.000 9.866) 35.869 11.765 ( 13.977 0.000 19.903) 24.321 12.068 ( -16.172 0.000 17.825) 24.068 13.472 ( 1.251 0.000 5.227) 5.375 13.481 ( 0.371 0.000 4.330) 4.346 16.022 ( 28.757 0.000 0.494) 28.762 16.578 ( -26.907 0.000 -0.167) 26.908 22.408 ( 9.295 0.000 -27.805) 29.317 22.599 ( -9.744 0.000 -27.065) 28.766 ======================= Grid point 375 (70/189) ======================= q-point: ( 0.09 0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 20.059 20.059 -10.074) 30.104 1.860 ( 22.869 22.869 0.525) 32.346 4.837 ( 9.767 9.767 15.744) 20.945 5.467 ( -7.662 -7.662 64.171) 65.080 5.995 ( 13.598 13.598 59.405) 62.440 6.715 ( 16.830 16.830 87.621) 90.796 7.619 ( 9.767 9.767 84.891) 86.007 10.154 ( -10.714 -10.714 -11.162) 18.819 10.384 ( 0.140 0.140 -21.351) 21.352 11.717 ( -9.309 -9.309 -13.964) 19.192 12.151 ( -19.122 -19.122 8.174) 28.251 12.904 ( 2.197 2.197 -24.860) 25.053 13.275 ( 5.921 5.921 6.411) 10.546 13.778 ( -5.907 -5.907 13.018) 15.468 14.070 ( 5.773 5.773 -6.316) 10.322 17.462 ( 3.135 3.135 -12.416) 13.184 22.089 ( 0.366 0.366 -13.245) 13.255 23.139 ( -2.058 -2.058 -20.939) 21.140 ======================= Grid point 376 (71/189) ======================= q-point: ( 0.18 0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 22.620 12.556 -3.592) 26.119 2.441 ( 31.411 5.457 -2.822) 32.006 5.104 ( 16.655 9.552 12.920) 23.142 5.439 ( 5.207 -11.153 51.545) 52.995 6.232 ( 10.878 23.145 53.097) 58.935 7.145 ( 25.173 8.326 78.434) 82.795 7.913 ( 19.087 11.050 62.749) 66.512 9.920 ( -12.331 -16.126 -1.898) 20.389 10.342 ( -4.235 2.549 -18.208) 18.867 11.489 ( -12.612 -9.228 -10.660) 18.917 11.733 ( -22.171 -16.262 10.615) 29.473 12.899 ( -3.378 6.184 -21.887) 22.993 13.334 ( -0.117 -3.371 4.773) 5.845 13.606 ( -7.698 4.816 19.766) 21.752 14.352 ( 20.147 -5.714 -4.602) 21.441 17.462 ( -4.489 -4.810 -9.259) 11.359 22.110 ( 2.001 2.578 -20.187) 20.449 23.073 ( -4.628 -0.567 -21.175) 21.682 ======================= Grid point 377 (72/189) ======================= q-point: ( 0.27 0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 21.723 4.636 3.786) 22.532 2.997 ( 23.282 -2.244 -2.518) 23.525 5.468 ( 19.411 9.222 8.884) 23.255 5.655 ( 15.415 -9.590 31.424) 36.291 6.467 ( 14.141 23.103 43.869) 51.557 7.640 ( 22.351 -6.705 60.813) 65.136 8.321 ( 21.262 21.030 29.163) 41.771 9.689 ( -10.511 -19.813 11.120) 25.034 10.215 ( -8.893 3.201 -9.730) 13.564 11.175 ( -22.259 -10.057 0.309) 24.427 11.395 ( -7.037 -12.807 9.824) 17.608 12.735 ( -13.218 6.278 -7.710) 16.540 13.331 ( 1.283 -5.798 6.106) 8.517 13.520 ( -1.902 4.763 12.573) 13.579 14.798 ( 24.124 -10.563 -2.424) 26.446 17.265 ( -15.303 -12.636 -4.702) 20.395 22.174 ( 4.519 4.043 -25.800) 26.503 22.957 ( -7.062 0.521 -22.088) 23.195 ======================= Grid point 378 (73/189) ======================= q-point: ( 0.36 0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 17.251 0.569 9.047) 19.487 3.330 ( 10.251 -3.955 2.867) 11.355 5.839 ( 17.139 8.768 4.854) 19.854 5.973 ( 14.547 -3.187 14.418) 20.729 6.829 ( 22.684 14.902 24.340) 36.457 7.912 ( 3.167 -11.186 22.745) 25.544 8.747 ( 21.403 14.015 16.757) 30.583 9.524 ( -6.085 -17.614 25.689) 31.736 10.002 ( -11.051 3.336 -0.816) 11.573 10.698 ( -24.079 -2.514 7.607) 25.377 11.420 ( 8.173 -12.237 15.741) 21.548 12.413 ( -18.380 2.720 8.423) 20.400 13.384 ( 3.462 -4.116 4.450) 6.980 13.500 ( -0.560 2.020 7.601) 7.885 15.294 ( 26.011 -14.780 -1.057) 29.936 16.877 ( -23.338 -17.932 -1.560) 29.473 22.288 ( 6.950 3.969 -28.131) 29.247 22.800 ( -8.669 1.132 -23.786) 25.341 ======================= Grid point 379 (74/189) ======================= q-point: ( 0.45 0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.291 ( 10.427 -1.312 10.959) 15.184 3.412 ( -1.464 -2.784 8.604) 9.161 6.107 ( 8.971 7.505 2.906) 12.052 6.163 ( 3.651 3.727 5.473) 7.561 7.327 ( 25.839 5.254 2.735) 26.510 7.766 ( -16.571 -2.992 -3.763) 17.254 9.117 ( 15.500 -14.644 25.032) 32.883 9.381 ( -10.812 -18.699 26.098) 33.877 9.936 ( 8.071 13.480 7.328) 17.336 10.251 ( -20.715 10.430 8.477) 24.694 11.675 ( 16.484 -8.781 21.516) 28.492 12.035 ( -19.283 -2.791 18.645) 26.967 13.448 ( 2.686 -2.287 4.480) 5.702 13.486 ( -1.155 -0.297 5.496) 5.624 15.824 ( 27.541 -18.349 -0.263) 33.095 16.370 ( -27.223 -19.783 -0.268) 33.653 22.443 ( 8.614 2.920 -27.751) 29.204 22.621 ( -9.204 1.832 -25.928) 27.575 ======================= Grid point 387 (75/189) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 11.718 11.718 -16.599) 23.455 2.659 ( 16.577 16.577 12.091) 26.378 5.364 ( 16.152 16.152 11.139) 25.413 5.369 ( 4.372 4.372 36.375) 36.897 6.649 ( 18.039 18.039 42.892) 49.905 7.316 ( 9.252 9.252 80.641) 81.696 8.286 ( 25.473 25.473 47.319) 59.471 9.579 ( -17.356 -17.356 13.886) 28.201 10.325 ( -4.083 -4.083 -23.213) 23.920 11.258 ( -13.042 -13.042 -7.961) 20.089 11.351 ( -20.912 -20.912 16.400) 33.817 12.994 ( 2.148 2.148 -22.837) 23.038 13.226 ( -6.643 -6.643 11.895) 15.158 13.661 ( -1.265 -1.265 26.910) 26.970 14.346 ( 7.476 7.476 -12.439) 16.325 17.275 ( -14.495 -14.495 -5.468) 21.216 22.176 ( 3.929 3.929 -26.796) 27.366 23.042 ( -2.889 -2.889 -19.909) 20.323 ======================= Grid point 388 (76/189) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 12.979 -2.043 -12.972) 18.463 3.002 ( 15.869 4.534 11.645) 20.199 5.593 ( 17.101 4.024 17.112) 24.524 5.719 ( 19.080 15.314 8.407) 25.870 6.932 ( 11.547 23.243 40.085) 47.754 7.539 ( 12.678 -3.266 67.235) 68.498 8.774 ( 16.727 19.367 3.115) 25.779 9.308 ( -5.394 -13.393 49.404) 51.471 10.189 ( -9.484 -5.630 -19.644) 22.528 10.910 ( -20.550 -16.134 13.461) 29.391 11.068 ( -6.709 -18.760 6.266) 20.886 12.870 ( -14.922 6.385 -1.944) 16.347 13.188 ( 3.189 -8.620 4.665) 10.307 13.587 ( -4.501 0.845 17.994) 18.568 14.611 ( 17.194 -5.766 -10.679) 21.046 16.898 ( -22.964 -23.740 -2.223) 33.104 22.261 ( 4.657 4.228 -29.903) 30.557 22.954 ( -6.010 -1.294 -19.644) 20.584 ======================= Grid point 389 (77/189) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 13.310 -11.510 -7.087) 18.970 3.238 ( 7.471 -3.745 8.716) 12.075 5.976 ( 19.528 5.544 4.034) 20.697 6.088 ( 17.182 14.812 4.553) 23.138 7.162 ( 12.712 17.673 34.894) 41.128 7.741 ( 5.441 -5.276 38.764) 39.498 8.785 ( -5.938 -14.809 5.057) 16.737 9.391 ( -0.567 8.336 32.735) 33.785 10.026 ( -1.884 0.244 1.544) 2.448 10.560 ( -14.283 -11.734 13.606) 22.952 11.085 ( 9.720 -20.712 17.659) 28.902 12.484 ( -23.140 3.631 13.815) 27.193 13.277 ( 4.964 -6.600 1.630) 8.417 13.510 ( -3.362 -1.835 9.904) 10.619 14.981 ( 20.000 -14.110 -7.142) 25.497 16.401 ( -26.512 -28.377 -0.970) 38.847 22.363 ( 5.754 2.911 -29.139) 29.844 22.812 ( -8.071 -0.448 -20.792) 22.309 ======================= Grid point 390 (78/189) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 9.518 -13.526 -1.112) 16.577 3.290 ( -2.050 -10.040 4.407) 11.154 6.287 ( 10.223 10.275 0.992) 14.528 6.334 ( 5.860 14.207 1.558) 15.447 7.441 ( 14.835 5.342 20.602) 25.943 7.698 ( -9.358 -2.985 17.139) 19.755 8.804 ( 9.551 -15.810 25.759) 31.697 9.122 ( -19.788 -7.022 19.355) 28.557 10.141 ( 9.105 5.727 8.866) 13.939 10.327 ( -10.026 -3.503 9.286) 14.107 11.445 ( 24.821 -13.420 26.566) 38.754 11.978 ( -27.409 -2.927 22.819) 35.784 13.371 ( 4.355 -5.663 3.143) 7.805 13.446 ( -3.335 -4.195 5.625) 7.769 15.402 ( 22.667 -21.443 -3.981) 31.455 15.880 ( -25.619 -27.115 -1.707) 37.343 22.491 ( 7.243 1.237 -26.367) 27.372 22.647 ( -8.335 0.138 -23.224) 24.675 ======================= Grid point 399 (79/189) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -4.671 -4.671 -19.688) 20.767 3.123 ( 5.099 5.099 14.259) 15.979 5.803 ( 16.376 16.376 4.670) 23.625 6.053 ( 18.011 18.011 6.822) 26.369 7.354 ( 17.313 17.313 25.635) 35.449 7.523 ( 3.122 3.122 76.570) 76.697 8.688 ( -18.277 -18.277 8.012) 27.061 9.543 ( 25.757 25.757 54.939) 65.917 10.006 ( -12.051 -12.051 -24.583) 29.913 10.565 ( -17.372 -17.372 30.641) 39.274 10.726 ( -13.957 -13.957 -0.195) 19.740 12.881 ( -11.276 -11.276 35.010) 38.470 13.066 ( 1.422 1.422 -21.172) 21.268 13.532 ( -5.651 -5.651 15.641) 17.564 14.617 ( 5.952 5.952 -16.746) 18.742 16.372 ( -28.131 -28.131 -1.045) 39.797 22.332 ( 3.062 3.062 -29.705) 30.019 22.893 ( -4.889 -4.889 -18.441) 19.695 ======================= Grid point 400 (80/189) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 3.208 -24.488 -17.829) 30.460 3.137 ( -4.357 -9.168 6.243) 11.917 6.190 ( 21.109 15.852 0.187) 26.399 6.410 ( 17.294 17.054 3.488) 24.538 7.487 ( 1.483 13.168 56.444) 57.979 7.728 ( 8.610 5.598 31.185) 32.833 8.391 ( -6.725 -20.961 31.750) 38.635 9.563 ( -22.768 2.757 -4.767) 23.425 10.056 ( 9.349 -0.308 17.703) 20.022 10.290 ( -10.079 -9.896 22.252) 26.357 10.657 ( 13.782 -20.050 22.106) 32.873 12.493 ( -25.980 -5.028 35.336) 44.146 13.149 ( 4.820 -5.283 -10.475) 12.683 13.414 ( -5.460 -7.213 7.245) 11.590 14.801 ( 11.677 -3.817 -15.070) 19.443 15.836 ( -25.143 -26.829 -2.189) 36.834 22.393 ( 3.477 0.346 -26.397) 26.628 22.767 ( -7.545 -4.208 -18.548) 20.462 ======================= Grid point 401 (81/189) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 11.580 -32.418 -12.515) 36.628 2.963 ( -12.243 -24.621 -4.120) 27.803 6.562 ( 14.346 17.457 2.543) 22.739 6.664 ( 5.403 18.383 0.092) 19.161 7.523 ( 3.907 3.358 51.591) 51.848 7.676 ( -9.732 0.733 35.472) 36.790 8.558 ( 20.210 -8.414 23.715) 32.275 9.045 ( -27.188 -2.210 5.722) 27.872 10.097 ( 0.212 -13.230 13.223) 18.707 10.143 ( -4.864 -11.747 11.335) 17.034 11.202 ( 34.354 -9.469 35.859) 50.554 11.891 ( -33.904 -7.032 35.960) 49.920 13.239 ( 4.321 -6.772 -3.735) 8.859 13.322 ( -4.170 -7.580 1.155) 8.728 15.063 ( 14.825 -11.939 -10.546) 21.761 15.397 ( -19.323 -20.106 -5.680) 28.458 22.481 ( 5.571 -2.132 -22.633) 23.406 22.613 ( -7.582 -3.568 -19.894) 21.587 ======================= Grid point 411 (82/189) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -18.950 -18.950 -19.097) 32.907 2.821 ( -22.594 -22.594 -4.272) 32.238 6.569 ( 21.102 21.102 4.038) 30.114 6.745 ( 16.516 16.516 2.880) 23.534 7.609 ( 1.186 1.186 75.995) 76.013 8.006 ( -13.288 -13.288 50.165) 53.569 8.016 ( 16.255 16.255 10.957) 25.466 9.441 ( -15.325 -15.325 -19.800) 29.356 9.828 ( -12.369 -12.369 32.928) 37.286 10.125 ( -16.552 -16.552 4.770) 23.889 10.633 ( 19.299 19.299 44.697) 52.371 12.217 ( -22.527 -22.527 55.126) 63.669 13.102 ( 0.426 0.426 -20.861) 20.870 13.276 ( -5.772 -5.772 -0.392) 8.172 14.809 ( 3.726 3.726 -17.875) 18.635 15.388 ( -18.215 -18.215 -5.722) 26.388 22.394 ( 0.310 0.310 -21.743) 21.747 22.653 ( -6.866 -6.866 -16.992) 19.570 ======================= Grid point 412 (83/189) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 6.833 -41.544 -16.762) 45.316 2.312 ( -25.870 -39.825 -12.092) 49.006 6.948 ( 14.750 20.332 9.003) 26.683 7.022 ( 8.548 16.824 -0.554) 18.879 7.591 ( -1.025 3.409 75.964) 76.047 7.700 ( -12.242 0.617 55.708) 57.040 8.478 ( 25.558 1.026 9.033) 27.127 9.000 ( -26.272 -2.648 -4.263) 26.747 9.720 ( 0.589 -21.475 20.782) 29.890 9.835 ( -10.886 -19.416 9.597) 24.240 11.114 ( 27.368 0.646 49.046) 56.169 11.683 ( -29.362 -13.328 54.831) 63.610 13.136 ( 2.429 -3.249 -15.942) 16.450 13.191 ( -3.220 -4.971 -8.270) 10.172 14.922 ( 7.421 -3.095 -15.697) 17.636 15.103 ( -11.238 -10.110 -10.831) 18.596 22.424 ( 3.068 -2.967 -17.977) 18.477 22.518 ( -6.204 -5.464 -16.470) 18.428 ======================= Grid point 423 (84/189) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -16.829 -16.829 -18.347) 30.051 1.517 ( -34.718 -34.718 -16.043) 51.653 7.288 ( 11.192 11.192 8.941) 18.179 7.293 ( 9.359 9.359 -2.311) 13.436 7.630 ( 0.292 0.292 85.271) 85.272 7.665 ( -3.646 -3.646 78.184) 78.354 8.631 ( 13.948 13.948 -1.696) 19.798 8.908 ( -9.373 -9.373 -11.104) 17.292 9.370 ( -8.592 -8.592 22.521) 25.589 9.467 ( -15.004 -15.004 10.433) 23.646 11.206 ( 8.048 8.048 60.691) 61.749 11.415 ( -12.685 -12.685 64.139) 66.601 13.107 ( -0.033 -0.033 -21.241) 21.242 13.126 ( -1.909 -1.909 -17.348) 17.557 14.910 ( 1.329 1.329 -17.346) 17.447 14.966 ( -4.466 -4.466 -15.326) 16.576 22.388 ( -0.278 -0.278 -14.674) 14.679 22.422 ( -3.669 -3.669 -14.233) 15.150 ======================= Grid point 484 (85/189) ======================= q-point: ( 0.00 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 0.000 -3.326) 3.326 1.129 ( 0.000 0.000 -3.326) 3.326 5.081 ( -0.000 -0.000 26.395) 26.395 6.982 ( 0.000 0.000 59.935) 59.935 6.982 ( 0.000 0.000 59.935) 59.935 8.184 ( 0.000 0.000 87.615) 87.615 9.312 ( 0.000 0.000 90.690) 90.690 9.886 ( -0.000 0.000 -28.069) 28.069 9.886 ( 0.000 0.000 -28.069) 28.069 11.534 ( 0.000 0.000 -22.019) 22.019 12.279 ( 0.000 0.000 -30.168) 30.168 12.279 ( 0.000 0.000 -30.168) 30.168 13.615 ( 0.000 0.000 37.163) 37.163 13.921 ( 0.000 0.000 0.137) 0.137 13.921 ( 0.000 0.000 0.137) 0.137 17.085 ( -0.000 -0.000 -12.010) 12.010 21.909 ( -0.000 -0.000 -11.518) 11.518 22.734 ( 0.000 0.000 -24.433) 24.433 ======================= Grid point 485 (86/189) ======================= q-point: ( 0.09 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 25.195 0.000 -4.716) 25.632 1.497 ( 31.845 0.000 -6.075) 32.419 5.149 ( 6.665 0.000 24.373) 25.268 6.939 ( -3.471 0.000 58.520) 58.622 6.953 ( -3.373 0.000 57.420) 57.519 8.279 ( 8.784 0.000 80.726) 81.202 9.034 ( -19.963 0.000 42.827) 47.251 9.838 ( -4.343 0.000 -25.883) 26.245 10.171 ( 20.312 0.000 16.167) 25.960 11.462 ( -6.478 0.000 -20.446) 21.448 12.144 ( -12.505 0.000 -23.377) 26.511 12.309 ( 3.007 0.000 -27.468) 27.632 13.597 ( -1.163 0.000 23.066) 23.095 13.866 ( -4.843 0.000 3.182) 5.795 14.099 ( 16.176 0.000 7.598) 17.872 17.150 ( 5.537 0.000 -13.274) 14.382 21.869 ( -3.819 0.000 -12.260) 12.841 22.699 ( -3.499 0.000 -24.740) 24.986 ======================= Grid point 486 (87/189) ======================= q-point: ( 0.18 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 30.669 0.000 -6.187) 31.287 2.202 ( 36.642 0.000 -9.458) 37.843 5.332 ( 11.489 0.000 19.039) 22.237 6.829 ( -9.397 0.000 47.498) 48.418 6.885 ( -1.195 0.000 52.055) 52.069 8.487 ( 11.064 0.000 57.090) 58.153 8.652 ( -18.088 0.000 12.002) 21.708 9.757 ( -2.380 0.000 -14.225) 14.423 10.505 ( 9.683 0.000 30.644) 32.137 11.344 ( -2.724 0.000 -9.167) 9.563 11.843 ( -16.293 0.000 -11.299) 19.828 12.388 ( 4.496 0.000 -19.922) 20.423 13.579 ( -0.558 0.000 12.884) 12.896 13.765 ( -4.716 0.000 9.015) 10.174 14.496 ( 22.893 0.000 8.340) 24.364 17.245 ( 2.567 0.000 -14.002) 14.235 21.779 ( -4.589 0.000 -14.801) 15.496 22.599 ( -6.603 0.000 -25.601) 26.439 ======================= Grid point 487 (88/189) ======================= q-point: ( 0.27 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 28.120 0.000 -5.851) 28.722 2.873 ( 29.987 0.000 -9.505) 31.458 5.583 ( 13.263 0.000 11.649) 17.652 6.597 ( -13.135 0.000 28.471) 31.355 6.912 ( 4.143 0.000 39.016) 39.236 8.311 ( -16.942 0.000 -1.780) 17.036 8.681 ( 8.342 0.000 14.258) 16.519 9.799 ( 7.435 0.000 13.868) 15.736 10.438 ( -15.314 0.000 2.613) 15.535 11.347 ( -5.939 0.000 22.374) 23.149 11.641 ( 3.901 0.000 5.541) 6.776 12.466 ( 2.840 0.000 -8.537) 8.997 13.580 ( 0.717 0.000 9.754) 9.780 13.695 ( -2.229 0.000 13.219) 13.406 14.978 ( 25.568 0.000 5.926) 26.246 17.209 ( -6.811 0.000 -11.387) 13.268 21.714 ( -1.410 0.000 -19.122) 19.174 22.443 ( -8.993 0.000 -26.803) 28.271 ======================= Grid point 488 (89/189) ======================= q-point: ( 0.36 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( 22.028 0.000 -3.579) 22.317 3.347 ( 17.179 0.000 -5.377) 18.001 5.833 ( 11.494 0.000 2.668) 11.800 6.349 ( -11.145 0.000 6.742) 13.026 7.049 ( 9.621 0.000 21.232) 23.310 7.967 ( -17.914 0.000 -6.073) 18.916 8.845 ( 9.509 0.000 -19.983) 22.130 10.015 ( -25.117 0.000 -16.232) 29.905 10.043 ( 16.280 0.000 37.366) 40.759 11.094 ( -15.510 0.000 29.501) 33.330 11.901 ( 15.998 0.000 26.044) 30.565 12.480 ( -1.726 0.000 5.098) 5.382 13.607 ( 1.838 0.000 9.791) 9.962 13.671 ( -0.480 0.000 14.213) 14.221 15.500 ( 27.088 0.000 3.555) 27.320 16.970 ( -17.058 0.000 -6.710) 18.330 21.737 ( 3.774 0.000 -23.789) 24.087 22.250 ( -10.365 0.000 -27.906) 29.768 ======================= Grid point 489 (90/189) ======================= q-point: ( 0.45 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( 12.231 0.000 -0.616) 12.246 3.533 ( 1.578 0.000 -0.737) 1.742 6.024 ( 7.914 0.000 -6.261) 10.091 6.168 ( -7.486 0.000 -7.007) 10.254 7.289 ( 14.540 0.000 4.883) 15.338 7.611 ( -17.624 0.000 -4.153) 18.107 9.101 ( 17.022 0.000 -28.649) 33.324 9.515 ( -24.154 0.000 -24.858) 34.660 10.400 ( 18.924 0.000 42.347) 46.383 10.766 ( -17.726 0.000 37.827) 41.774 12.190 ( 12.702 0.000 26.009) 28.945 12.391 ( -7.400 0.000 17.774) 19.253 13.643 ( 1.583 0.000 11.218) 11.329 13.664 ( -0.542 0.000 13.009) 13.020 16.040 ( 27.230 0.000 1.068) 27.251 16.555 ( -24.241 0.000 -2.252) 24.345 21.857 ( 8.119 0.000 -27.023) 28.216 22.043 ( -10.268 0.000 -28.238) 30.047 ======================= Grid point 496 (91/189) ======================= q-point: ( 0.09 0.09 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 15.091 15.091 -12.096) 24.531 1.845 ( 26.765 26.765 -1.430) 37.878 5.218 ( 6.792 6.792 22.380) 24.354 6.676 ( -14.292 -14.292 55.597) 59.156 7.148 ( 7.669 7.669 54.468) 55.537 8.341 ( 5.799 5.799 68.066) 68.558 8.910 ( -9.883 -9.883 33.863) 36.634 9.890 ( -0.250 -0.250 -28.161) 28.163 10.236 ( 9.556 9.556 35.282) 37.782 11.388 ( -6.799 -6.799 -19.437) 21.685 12.040 ( -10.200 -10.200 -13.811) 19.971 12.330 ( 2.350 2.350 -30.552) 30.732 13.550 ( -3.164 -3.164 15.369) 16.007 13.994 ( 3.466 3.466 -1.704) 5.190 14.083 ( 6.323 6.323 18.895) 20.904 17.194 ( 3.411 3.411 -13.860) 14.675 21.825 ( -3.974 -3.974 -13.739) 14.844 22.682 ( -1.917 -1.917 -24.531) 24.681 ======================= Grid point 497 (92/189) ======================= q-point: ( 0.18 0.09 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 25.884 -0.146 -15.762) 30.306 2.431 ( 30.582 18.341 -0.468) 35.663 5.404 ( 11.544 7.020 17.112) 21.803 6.407 ( -12.202 -21.942 43.152) 49.924 7.251 ( 3.108 16.720 47.774) 50.711 8.458 ( 3.153 -1.384 18.136) 18.460 8.729 ( -6.247 6.026 46.893) 47.689 9.805 ( -5.219 3.566 -18.630) 19.673 10.482 ( 9.887 -1.208 42.681) 43.828 11.255 ( -3.874 -8.351 -10.403) 13.891 11.777 ( -15.044 -6.747 -3.532) 16.862 12.397 ( 3.968 1.183 -25.406) 25.741 13.501 ( -1.613 -5.082 10.758) 12.007 13.914 ( -5.611 12.041 8.790) 15.928 14.411 ( 20.538 -7.845 11.622) 24.869 17.229 ( -1.147 -2.401 -13.299) 13.563 21.739 ( -3.904 -3.286 -17.554) 18.280 22.616 ( -4.921 1.161 -24.352) 24.871 ======================= Grid point 498 (93/189) ======================= q-point: ( 0.27 0.09 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 26.455 -8.715 -15.502) 31.876 2.994 ( 25.153 10.254 0.344) 27.165 5.651 ( 12.716 6.595 9.399) 17.132 6.219 ( -6.179 -21.939 22.726) 32.186 7.292 ( 1.580 22.274 37.983) 44.061 8.342 ( -13.013 2.971 -7.643) 15.381 8.735 ( 4.220 5.492 23.815) 24.802 9.776 ( 3.197 -2.412 6.955) 8.025 10.455 ( -12.024 1.992 11.751) 16.930 11.281 ( -1.531 -6.791 26.066) 26.980 11.556 ( 0.437 -8.290 6.336) 10.444 12.464 ( 2.224 0.137 -13.330) 13.515 13.495 ( 1.128 -5.505 10.044) 11.509 13.814 ( -4.319 8.826 12.907) 16.222 14.847 ( 23.278 -12.259 7.360) 27.319 17.114 ( -10.843 -9.955 -9.982) 17.785 21.697 ( 0.051 -1.073 -22.155) 22.181 22.486 ( -8.096 3.509 -24.727) 26.254 ======================= Grid point 499 (94/189) ======================= q-point: ( 0.36 0.09 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 22.123 -11.717 -12.400) 27.937 3.379 ( 12.909 2.287 1.474) 13.192 5.880 ( 10.228 3.775 -1.617) 11.022 6.172 ( 0.694 -10.227 5.336) 11.557 7.330 ( 2.799 21.361 23.817) 32.115 8.030 ( -17.499 6.598 -4.737) 19.292 8.846 ( 7.957 0.341 -15.749) 17.649 9.828 ( -6.693 -10.084 10.855) 16.258 10.215 ( -2.307 8.541 11.167) 14.246 11.063 ( -14.905 -3.248 29.243) 32.983 11.812 ( 17.377 -8.923 28.079) 34.206 12.465 ( -2.508 -1.203 2.247) 3.576 13.542 ( 3.388 -4.475 10.375) 11.796 13.742 ( -3.109 4.760 14.015) 15.124 15.326 ( 25.163 -16.283 4.110) 30.253 16.805 ( -19.908 -16.357 -5.547) 26.356 21.749 ( 5.169 1.469 -25.644) 26.201 22.302 ( -10.267 4.462 -25.677) 28.011 ======================= Grid point 500 (95/189) ======================= q-point: ( 0.45 0.09 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( 14.020 -10.536 -6.805) 18.812 3.487 ( -1.933 -5.454 -0.804) 5.842 6.062 ( 8.187 3.554 -8.966) 12.650 6.175 ( -2.338 2.375 -4.212) 5.371 7.437 ( 8.932 13.539 7.337) 17.803 7.689 ( -15.943 7.872 -2.399) 17.942 9.085 ( 16.409 -1.403 -22.201) 27.643 9.475 ( -21.850 -3.553 -14.804) 26.631 10.419 ( 16.116 1.466 33.696) 37.380 10.750 ( -16.603 -1.791 33.706) 37.615 12.131 ( 14.176 -5.839 27.373) 31.374 12.357 ( -8.474 -3.120 17.227) 19.451 13.616 ( 3.746 -2.280 11.418) 12.231 13.683 ( -3.072 0.872 13.017) 13.403 15.838 ( 26.384 -19.182 1.361) 32.649 16.353 ( -25.166 -19.541 -1.671) 31.905 21.893 ( 9.039 3.294 -27.045) 28.705 22.092 ( -10.723 4.286 -26.736) 29.124 ======================= Grid point 508 (96/189) ======================= q-point: ( 0.18 0.18 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 8.757 8.757 -22.127) 25.357 2.838 ( 21.340 21.340 5.698) 30.712 5.596 ( 11.873 11.873 12.214) 20.763 6.032 ( -14.787 -14.787 27.367) 34.442 7.510 ( 9.810 9.810 41.293) 43.562 8.448 ( -0.277 -0.277 -15.155) 15.160 8.846 ( 5.037 5.037 69.453) 69.817 9.807 ( -4.799 -4.799 -28.336) 29.137 10.533 ( 6.603 6.603 67.025) 67.673 11.063 ( -8.847 -8.847 -12.893) 17.965 11.583 ( -12.350 -12.350 9.049) 19.670 12.439 ( 2.849 2.849 -30.198) 30.465 13.418 ( -2.948 -2.948 10.399) 11.203 14.166 ( 4.837 4.837 -5.824) 8.984 14.252 ( 0.797 0.797 28.491) 28.513 17.109 ( -10.507 -10.507 -10.632) 18.271 21.685 ( -1.483 -1.483 -22.730) 22.826 22.617 ( -1.628 -1.628 -22.479) 22.596 ======================= Grid point 509 (97/189) ======================= q-point: ( 0.27 0.18 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 15.681 -10.154 -23.282) 29.851 3.212 ( 14.927 10.069 7.521) 19.513 5.801 ( 3.414 2.987 3.785) 5.908 5.912 ( 8.340 -2.397 9.815) 13.101 7.658 ( 5.517 14.563 33.142) 36.619 8.412 ( -4.260 3.593 -16.506) 17.421 8.891 ( -1.173 9.618 46.289) 47.292 9.686 ( -4.420 -7.328 -11.888) 14.648 10.545 ( -8.669 8.091 30.134) 32.383 11.073 ( 8.757 -14.107 29.978) 34.269 11.342 ( -8.026 -12.414 13.682) 20.142 12.486 ( 1.073 2.129 -23.866) 23.985 13.394 ( 0.626 -4.518 11.443) 12.318 14.006 ( -9.837 9.982 14.840) 20.411 14.550 ( 18.295 -16.238 7.729) 25.653 16.807 ( -19.699 -20.827 -6.770) 29.456 21.698 ( 2.901 1.480 -26.371) 26.571 22.541 ( -6.056 1.188 -21.560) 22.426 ======================= Grid point 510 (98/189) ======================= q-point: ( 0.36 0.18 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 18.662 -21.833 -20.855) 35.495 3.377 ( 1.219 -4.328 3.189) 5.512 5.915 ( 10.846 1.633 -8.395) 13.812 6.157 ( 11.876 8.185 1.909) 14.549 7.727 ( 1.386 17.214 22.652) 28.484 8.237 ( -13.959 13.905 1.925) 19.797 8.871 ( 2.903 2.672 -2.259) 4.546 9.627 ( -5.269 -10.556 12.133) 16.923 10.364 ( -4.748 6.399 9.436) 12.350 10.964 ( -13.508 -6.662 31.826) 35.210 11.562 ( 21.112 -15.448 33.262) 42.317 12.454 ( -4.743 0.648 -7.249) 8.687 13.442 ( 4.018 -5.745 11.687) 13.628 13.823 ( -8.528 2.606 16.948) 19.151 14.933 ( 20.560 -21.236 2.984) 29.708 16.357 ( -24.955 -27.524 -3.458) 37.314 21.798 ( 7.072 3.301 -27.090) 28.192 22.384 ( -9.540 2.880 -21.920) 24.079 ======================= Grid point 511 (99/189) ======================= q-point: ( 0.45 0.18 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( 17.238 -23.872 -15.227) 33.150 3.273 ( -10.892 -17.295 -6.356) 21.405 6.175 ( 12.575 8.782 -10.307) 18.480 6.302 ( 1.081 10.036 -4.721) 11.143 7.753 ( 3.375 16.846 10.947) 20.372 7.928 ( -14.301 16.365 5.174) 22.340 9.058 ( 14.909 -1.125 -7.087) 16.546 9.392 ( -16.829 -4.600 4.032) 17.907 10.435 ( 10.212 -0.360 19.980) 22.441 10.686 ( -14.050 -4.760 27.765) 31.479 11.971 ( 19.041 -9.805 29.146) 36.169 12.286 ( -12.384 -3.486 13.185) 18.421 13.542 ( 5.879 -5.663 12.304) 14.765 13.670 ( -7.074 -3.079 14.799) 16.689 15.366 ( 23.304 -25.949 0.474) 34.880 15.852 ( -25.544 -28.838 -1.257) 38.545 21.969 ( 9.936 3.845 -25.627) 27.754 22.178 ( -10.891 3.658 -23.485) 26.144 ======================= Grid point 520 (100/189) ======================= q-point: ( 0.27 0.27 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( -4.868 -4.868 -25.533) 26.445 3.318 ( -0.983 -0.983 5.238) 5.419 5.804 ( 6.197 6.197 -3.620) 9.482 6.113 ( 13.711 13.711 -0.286) 19.392 7.888 ( 9.242 9.242 25.584) 28.729 8.471 ( 2.437 2.437 -12.321) 12.794 9.059 ( 4.787 4.787 62.450) 62.816 9.487 ( -10.837 -10.837 -26.639) 30.733 10.711 ( -9.323 -9.323 -2.792) 13.478 10.837 ( 8.291 8.291 68.214) 69.214 11.098 ( -10.857 -10.857 23.807) 28.328 12.531 ( 1.594 1.594 -30.015) 30.099 13.324 ( -2.286 -2.286 15.225) 15.565 14.082 ( -9.955 -9.955 32.663) 35.568 14.355 ( 4.578 4.578 -9.415) 11.426 16.323 ( -26.932 -26.932 -3.872) 38.284 21.757 ( 4.481 4.481 -27.344) 28.068 22.516 ( -3.798 -3.798 -19.430) 20.158 ======================= Grid point 521 (101/189) ======================= q-point: ( 0.36 0.27 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 6.841 -26.798 -23.779) 36.474 3.154 ( -14.852 -18.715 -4.072) 24.237 6.065 ( 18.248 13.768 -9.261) 24.664 6.379 ( 12.232 12.925 -6.149) 18.828 8.019 ( 3.771 13.216 16.650) 21.590 8.505 ( -1.340 11.099 8.565) 14.084 8.974 ( -8.268 7.868 16.632) 20.172 9.394 ( -0.546 -13.136 14.791) 19.790 10.442 ( -10.389 -0.498 6.193) 12.105 10.802 ( -12.433 -9.719 38.186) 41.318 11.286 ( 23.974 -8.553 38.883) 46.474 12.498 ( -6.369 3.634 -21.078) 22.317 13.312 ( 1.199 -7.591 17.181) 18.821 13.783 ( -15.712 -8.890 26.077) 31.716 14.582 ( 14.690 -11.478 -5.712) 19.498 15.788 ( -26.280 -28.277 -2.673) 38.696 21.871 ( 6.988 4.028 -25.283) 26.539 22.397 ( -7.942 -1.704 -18.671) 20.361 ======================= Grid point 522 (102/189) ======================= q-point: ( 0.45 0.27 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 17.853 -36.769 -19.364) 45.229 2.782 ( -21.169 -32.202 -13.009) 40.674 6.419 ( 14.405 15.299 -12.268) 24.333 6.541 ( 2.351 13.501 -11.109) 17.641 8.085 ( 5.385 16.815 11.955) 21.323 8.298 ( -15.244 19.427 14.360) 28.566 9.036 ( 12.397 -1.329 9.945) 15.949 9.294 ( -10.671 -5.156 23.160) 26.016 10.381 ( 4.310 -5.960 16.153) 17.749 10.555 ( -11.708 -8.778 29.584) 33.005 11.789 ( 25.585 -6.721 26.150) 37.197 12.245 ( -19.083 0.112 3.716) 19.442 13.375 ( 5.214 -11.614 15.492) 20.052 13.523 ( -10.123 -12.394 18.411) 24.394 14.908 ( 18.214 -18.509 -4.521) 26.358 15.306 ( -22.259 -24.391 -3.238) 33.180 22.031 ( 9.002 2.338 -22.103) 23.980 22.218 ( -9.658 0.308 -19.585) 21.839 ======================= Grid point 532 (103/189) ======================= q-point: ( 0.36 0.36 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -17.608 -17.608 -23.345) 34.134 2.656 ( -30.419 -30.419 -11.461) 44.519 6.411 ( 19.379 19.379 -13.207) 30.423 6.634 ( 12.066 12.066 -12.736) 21.293 8.246 ( 8.852 8.852 9.685) 15.827 8.682 ( 8.447 8.447 24.181) 26.971 9.026 ( -11.418 -11.418 -20.658) 26.219 9.226 ( 3.733 3.733 67.543) 67.749 10.295 ( -11.605 -11.605 10.422) 19.442 10.580 ( -12.562 -12.562 41.600) 45.234 11.358 ( 15.227 15.227 31.569) 38.215 12.561 ( 0.013 0.013 -31.320) 31.320 13.129 ( -10.437 -10.437 31.905) 35.153 13.486 ( -17.113 -17.113 24.670) 34.558 14.521 ( 3.668 3.668 -10.813) 11.993 15.288 ( -21.803 -21.803 -4.131) 31.109 21.957 ( 4.792 4.792 -21.443) 22.488 22.322 ( -5.510 -5.510 -16.421) 18.176 ======================= Grid point 533 (104/189) ======================= q-point: ( 0.45 0.36 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 11.113 -42.932 -19.975) 48.638 2.026 ( -30.773 -43.109 -15.749) 55.257 6.740 ( 11.462 15.933 -18.796) 27.176 6.810 ( 4.085 12.808 -18.196) 22.624 8.390 ( 8.185 12.605 5.402) 15.971 8.629 ( -14.815 11.887 5.880) 19.884 9.005 ( 13.214 -0.716 29.806) 32.612 9.239 ( -6.751 1.893 54.627) 55.075 10.166 ( 1.573 -15.589 22.894) 27.742 10.326 ( -12.183 -14.508 37.961) 42.426 11.791 ( 26.476 8.114 17.869) 32.956 12.322 ( -24.038 8.136 -4.425) 25.761 13.052 ( 4.528 -21.742 21.707) 31.056 13.215 ( -10.676 -16.710 14.643) 24.650 14.667 ( 10.439 -6.222 -9.579) 15.474 14.923 ( -15.483 -14.496 -6.979) 22.329 22.065 ( 6.116 1.366 -17.772) 18.845 22.196 ( -6.859 -2.304 -15.937) 17.502 ======================= Grid point 544 (105/189) ======================= q-point: ( 0.45 0.45 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -18.052 -18.052 -22.151) 33.800 1.169 ( -39.098 -39.098 -17.677) 58.049 6.988 ( 7.556 7.556 -24.568) 26.791 7.004 ( 5.589 5.589 -23.727) 25.009 8.555 ( 5.558 5.558 -6.390) 10.130 8.670 ( -5.448 -5.448 -12.232) 14.456 9.149 ( 14.301 14.301 63.445) 66.591 9.334 ( 1.453 1.453 77.145) 77.172 9.876 ( -7.501 -7.501 26.083) 28.158 10.010 ( -15.635 -15.635 40.239) 45.914 12.092 ( 20.967 20.967 14.588) 33.046 12.551 ( -0.280 -0.280 -32.683) 32.686 12.574 ( -10.241 -10.241 50.608) 52.640 12.884 ( -16.927 -16.927 7.633) 25.126 14.628 ( 1.513 1.513 -10.807) 11.016 14.714 ( -7.189 -7.189 -9.802) 14.122 22.095 ( 1.877 1.877 -14.562) 14.802 22.142 ( -2.778 -2.778 -13.905) 14.450 ======================= Grid point 605 (106/189) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.000 0.000 9.243) 9.243 1.173 ( 0.000 0.000 9.243) 9.243 5.687 ( 0.000 0.000 34.015) 34.015 8.056 ( 0.000 0.000 46.412) 46.412 8.056 ( 0.000 0.000 46.412) 46.412 9.246 ( 0.000 0.000 -35.824) 35.824 9.246 ( 0.000 0.000 -35.824) 35.824 9.831 ( -0.000 -0.000 76.922) 76.922 10.997 ( 0.000 0.000 77.205) 77.205 11.038 ( -0.000 -0.000 -27.534) 27.534 11.715 ( 0.000 0.000 -24.545) 24.545 11.715 ( -0.000 -0.000 -24.545) 24.545 13.936 ( 0.000 0.000 1.083) 1.083 13.936 ( 0.000 0.000 1.083) 1.083 14.285 ( 0.000 0.000 29.858) 29.858 16.858 ( 0.000 0.000 -10.555) 10.555 21.636 ( 0.000 0.000 -15.677) 15.677 22.220 ( 0.000 0.000 -26.773) 26.773 ======================= Grid point 606 (107/189) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 19.197 0.000 3.277) 19.475 1.460 ( 25.738 0.000 3.865) 26.026 5.707 ( 1.940 0.000 31.268) 31.329 7.956 ( -11.534 0.000 40.732) 42.334 7.991 ( -6.257 0.000 45.300) 45.730 8.959 ( -22.779 0.000 -26.313) 34.804 9.055 ( -16.615 0.000 -27.326) 31.981 9.948 ( 9.738 0.000 60.362) 61.142 10.916 ( -11.753 0.000 -18.548) 21.959 11.293 ( 23.877 0.000 53.572) 58.652 11.705 ( -0.221 0.000 -14.322) 14.324 11.832 ( 11.250 0.000 -17.689) 20.964 13.864 ( -5.110 0.000 5.451) 7.471 13.927 ( -0.722 0.000 2.744) 2.838 14.434 ( 12.914 0.000 22.793) 26.197 16.899 ( 3.617 0.000 -11.650) 12.198 21.589 ( -4.557 0.000 -15.709) 16.357 22.180 ( -4.050 0.000 -27.025) 27.326 ======================= Grid point 607 (108/189) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 26.176 0.000 -6.319) 26.928 2.059 ( 32.555 0.000 -3.661) 32.760 5.761 ( 3.355 0.000 23.674) 23.911 7.537 ( -30.460 0.000 16.921) 34.844 7.820 ( -10.890 0.000 37.809) 39.346 8.555 ( -16.575 0.000 -8.037) 18.421 8.685 ( -18.622 0.000 -25.070) 31.230 10.170 ( 12.442 0.000 43.883) 45.612 10.581 ( -21.600 0.000 -25.202) 33.192 11.593 ( 0.837 0.000 -5.877) 5.937 11.908 ( 24.322 0.000 54.026) 59.248 12.122 ( 17.026 0.000 -3.123) 17.310 13.782 ( -2.745 0.000 7.058) 7.573 13.920 ( 0.227 0.000 6.599) 6.603 14.745 ( 18.021 0.000 15.295) 23.637 16.967 ( 2.408 0.000 -13.273) 13.489 21.471 ( -6.836 0.000 -16.298) 17.674 22.063 ( -7.572 0.000 -27.722) 28.737 ======================= Grid point 608 (109/189) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 26.733 0.000 -12.960) 29.709 2.687 ( 29.818 0.000 -8.114) 30.903 5.825 ( 2.474 0.000 12.170) 12.419 6.852 ( -36.079 0.000 -6.714) 36.698 7.568 ( -13.820 0.000 17.044) 21.943 8.256 ( -15.103 0.000 2.031) 15.239 8.402 ( -8.449 0.000 -18.040) 19.920 10.087 ( -27.657 0.000 -28.614) 39.795 10.434 ( 14.132 0.000 32.465) 35.407 11.553 ( -3.720 0.000 -0.220) 3.726 12.386 ( 21.822 0.000 57.204) 61.225 12.463 ( 16.521 0.000 11.351) 20.045 13.764 ( 0.955 0.000 7.981) 8.038 13.937 ( 1.340 0.000 10.944) 11.026 15.136 ( 21.417 0.000 9.251) 23.329 16.961 ( -3.762 0.000 -12.826) 13.366 21.344 ( -5.357 0.000 -18.394) 19.158 21.887 ( -10.017 0.000 -28.618) 30.320 ======================= Grid point 609 (110/189) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 24.071 0.000 -15.013) 28.369 3.195 ( 20.362 0.000 -8.835) 22.196 5.827 ( -2.848 0.000 -4.257) 5.121 6.195 ( -28.622 0.000 -22.968) 36.698 7.348 ( -6.180 0.000 -0.663) 6.215 7.938 ( -16.925 0.000 2.737) 17.145 8.370 ( 4.935 0.000 -12.336) 13.287 9.521 ( -28.701 0.000 -27.845) 39.989 10.722 ( 14.777 0.000 24.077) 28.250 11.445 ( -7.376 0.000 6.921) 10.115 12.738 ( 13.387 0.000 52.642) 54.318 12.746 ( 11.593 0.000 23.485) 26.190 13.815 ( 3.896 0.000 10.476) 11.177 13.961 ( 0.790 0.000 14.533) 14.555 15.584 ( 23.599 0.000 4.499) 24.024 16.804 ( -12.213 0.000 -9.533) 15.493 21.282 ( -0.529 0.000 -22.109) 22.116 21.678 ( -10.788 0.000 -29.155) 31.087 ======================= Grid point 610 (111/189) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( 15.677 0.000 -12.071) 19.786 3.434 ( 2.509 0.000 -8.419) 8.785 5.738 ( -3.833 0.000 -22.879) 23.198 5.789 ( -11.194 0.000 -30.867) 32.834 7.368 ( 7.753 0.000 -2.812) 8.247 7.610 ( -15.464 0.000 0.220) 15.465 8.582 ( 16.050 0.000 -16.002) 22.664 8.987 ( -24.471 0.000 -22.918) 33.527 11.008 ( 13.893 0.000 17.599) 22.422 11.260 ( -11.279 0.000 12.249) 16.651 12.906 ( 4.354 0.000 34.090) 34.367 12.910 ( 4.108 0.000 44.180) 44.371 13.898 ( 3.985 0.000 14.083) 14.636 13.955 ( -1.574 0.000 15.913) 15.990 16.054 ( 23.422 0.000 0.152) 23.422 16.485 ( -19.559 0.000 -4.657) 20.105 21.329 ( 5.186 0.000 -26.026) 26.538 21.476 ( -9.268 0.000 -28.505) 29.973 ======================= Grid point 617 (112/189) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 7.921 7.921 -0.583) 11.217 1.834 ( 26.223 26.223 1.265) 37.107 5.728 ( 2.137 2.137 28.578) 28.737 7.597 ( -26.026 -26.026 30.343) 47.701 8.120 ( 2.804 2.804 41.569) 41.758 8.594 ( -17.798 -17.798 -15.430) 29.524 9.257 ( 0.139 0.139 -35.127) 35.127 9.949 ( 3.202 3.202 61.331) 61.498 10.907 ( -5.926 -5.926 -29.347) 30.520 11.360 ( 10.242 10.242 53.466) 55.393 11.791 ( 3.498 3.498 -20.734) 21.316 11.844 ( 6.450 6.450 6.497) 11.199 13.781 ( -4.773 -4.773 8.132) 10.569 13.982 ( 2.174 2.174 0.080) 3.075 14.512 ( 7.916 7.916 22.318) 24.968 16.928 ( 2.389 2.389 -12.425) 12.876 21.525 ( -5.989 -5.989 -16.472) 18.521 22.168 ( -1.434 -1.434 -26.621) 26.699 ======================= Grid point 618 (113/189) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 21.116 -7.271 -8.978) 24.070 2.399 ( 29.651 23.732 -2.246) 38.045 5.786 ( 3.412 2.564 21.103) 21.530 6.990 ( -32.984 -36.478 7.171) 49.699 8.095 ( -4.936 11.760 35.204) 37.443 8.329 ( -10.108 -10.921 -4.559) 15.564 9.025 ( -19.873 18.620 -27.035) 38.374 10.106 ( 10.637 -5.125 44.643) 46.178 10.635 ( -19.478 4.303 -26.677) 33.311 11.602 ( 5.743 -0.926 8.976) 10.697 11.878 ( 13.653 0.019 25.581) 28.997 12.111 ( 16.684 -1.251 18.485) 24.932 13.711 ( -2.055 -4.535 9.593) 10.808 14.001 ( 0.256 5.511 2.070) 5.892 14.735 ( 14.143 -0.414 18.000) 22.896 16.959 ( -0.204 -1.493 -13.226) 13.312 21.385 ( -7.280 -7.245 -18.365) 21.042 22.109 ( -4.776 3.357 -26.119) 26.763 ======================= Grid point 619 (114/189) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 25.004 -15.906 -15.646) 33.511 2.958 ( 25.611 18.747 -3.946) 31.983 5.829 ( -0.947 0.008 7.388) 7.448 6.400 ( -23.472 -30.101 -8.536) 39.113 7.939 ( -11.589 21.705 22.923) 33.628 8.144 ( -8.741 -6.329 -4.368) 11.642 8.611 ( -18.593 16.425 -19.766) 31.720 10.099 ( -22.875 0.746 -17.262) 28.667 10.419 ( 9.747 -0.540 21.731) 23.823 11.579 ( -4.778 2.234 3.246) 6.193 12.267 ( 20.838 -9.729 34.804) 41.716 12.451 ( 16.779 -2.987 33.553) 37.633 13.704 ( 1.427 -4.219 10.124) 11.060 14.005 ( 0.208 5.351 7.046) 8.850 15.054 ( 17.892 -7.601 12.098) 22.897 16.889 ( -7.318 -7.666 -11.917) 15.948 21.269 ( -3.719 -5.433 -21.156) 22.157 21.977 ( -8.533 6.959 -26.094) 28.322 ======================= Grid point 620 (115/189) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 24.425 -19.288 -18.446) 36.178 3.348 ( 11.957 7.905 -4.549) 15.039 5.707 ( -7.268 -9.165 -19.035) 22.342 6.143 ( -6.286 -2.288 -7.646) 10.159 7.652 ( -14.193 24.273 0.256) 28.119 7.940 ( -13.269 1.594 -2.451) 13.587 8.428 ( 1.646 5.504 -12.113) 13.406 9.564 ( -28.231 4.312 -26.273) 38.806 10.684 ( 14.717 -3.419 23.541) 27.973 11.446 ( -8.633 0.063 9.843) 13.093 12.627 ( 14.878 -8.646 32.619) 36.879 12.739 ( 11.502 -3.510 42.713) 44.374 13.765 ( 4.519 -3.987 11.132) 12.659 14.002 ( -0.844 3.264 11.989) 12.454 15.437 ( 20.714 -13.882 6.414) 25.747 16.663 ( -15.377 -14.145 -8.336) 22.495 21.255 ( 2.461 -1.073 -24.167) 24.316 21.781 ( -11.017 8.243 -26.477) 29.839 ======================= Grid point 621 (116/189) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( 20.230 -17.986 -16.226) 31.560 3.381 ( -8.378 -8.705 -9.414) 15.316 5.718 ( 8.893 4.241 -26.005) 27.809 5.966 ( -12.745 10.426 -17.185) 23.800 7.510 ( 1.222 14.095 -5.050) 15.022 7.666 ( -12.660 6.323 -2.851) 14.435 8.621 ( 16.232 3.758 -16.036) 23.124 9.032 ( -24.658 4.447 -22.853) 33.913 10.975 ( 14.345 -3.105 18.891) 23.923 11.239 ( -12.128 -1.915 14.570) 19.054 12.841 ( 6.590 -5.869 35.976) 37.043 12.881 ( 2.611 -3.998 41.679) 41.951 13.869 ( 5.473 -2.672 13.476) 14.788 13.961 ( -3.468 0.212 14.507) 14.917 15.866 ( 22.311 -17.971 1.193) 28.673 16.299 ( -20.859 -18.145 -3.703) 27.893 21.363 ( 8.097 3.674 -26.189) 27.658 21.557 ( -11.081 7.054 -26.774) 29.823 ======================= Grid point 629 (117/189) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 4.596 4.596 -13.579) 15.055 2.889 ( 24.399 24.399 -0.331) 34.506 5.859 ( 4.448 4.448 14.355) 15.672 6.282 ( -32.689 -32.689 -8.069) 46.928 8.153 ( -6.535 -6.535 -5.472) 10.740 8.233 ( 2.465 2.465 29.599) 29.804 9.204 ( -3.495 -3.495 -31.720) 32.102 10.062 ( 2.771 2.771 48.612) 48.769 10.651 ( -6.031 -6.031 -30.517) 31.686 11.575 ( 1.682 1.682 25.020) 25.133 11.952 ( 4.051 4.051 -14.368) 15.469 12.118 ( 5.236 5.236 57.558) 58.033 13.644 ( -1.932 -1.932 11.728) 12.043 14.091 ( 3.117 3.117 -2.322) 4.983 14.757 ( 3.196 3.196 21.956) 22.417 16.875 ( -7.675 -7.675 -12.151) 16.293 21.247 ( -5.465 -5.465 -21.536) 22.881 22.149 ( -0.075 -0.075 -24.231) 24.232 ======================= Grid point 630 (118/189) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 14.670 -13.359 -17.678) 26.574 3.290 ( 13.804 12.263 0.525) 18.471 5.726 ( -16.359 -12.739 -16.685) 26.614 6.012 ( 5.862 -3.608 2.200) 7.226 8.056 ( -3.996 -2.066 -11.564) 12.408 8.227 ( -1.869 7.984 21.909) 23.393 8.934 ( -20.259 11.810 -24.008) 33.560 10.112 ( -7.244 1.691 20.381) 21.697 10.453 ( -3.986 3.577 -9.199) 10.645 11.607 ( -3.248 -0.675 14.652) 15.023 12.083 ( 13.363 -6.065 16.542) 22.113 12.333 ( 13.756 -8.395 46.386) 49.106 13.637 ( 1.109 -2.275 12.563) 12.815 14.118 ( -0.366 5.814 0.642) 5.861 14.871 ( 8.301 -10.236 19.209) 23.295 16.641 ( -15.939 -17.449 -9.385) 25.428 21.198 ( 0.766 -0.984 -24.070) 24.102 22.094 ( -5.550 3.878 -23.193) 24.161 ======================= Grid point 631 (119/189) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 20.515 -24.480 -19.895) 37.630 3.355 ( -7.561 -9.035 -5.060) 12.822 5.630 ( 6.906 3.852 -21.583) 22.986 6.136 ( 4.884 1.421 -4.336) 6.684 7.946 ( -7.219 7.104 -9.405) 13.821 8.181 ( -6.438 17.769 3.638) 19.247 8.577 ( -8.475 9.354 -16.360) 20.664 9.701 ( -26.978 10.265 -18.740) 34.415 10.612 ( 13.647 -3.308 22.239) 26.302 11.449 ( -11.178 0.243 17.295) 20.594 12.410 ( 16.637 -12.649 26.498) 33.748 12.594 ( 11.413 -11.163 43.857) 46.672 13.687 ( 4.017 -3.573 12.028) 13.175 14.074 ( -4.208 3.948 8.215) 10.040 15.086 ( 13.562 -20.552 10.952) 26.949 16.264 ( -21.536 -25.202 -5.778) 33.650 21.279 ( 7.212 3.565 -25.130) 26.386 21.936 ( -10.154 6.405 -23.020) 25.963 ======================= Grid point 632 (120/189) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 22.601 -27.619 -19.175) 40.513 3.059 ( -20.122 -23.376 -14.177) 33.946 5.896 ( 16.239 12.043 -17.678) 26.856 6.139 ( -6.130 6.985 -11.678) 14.925 7.834 ( -1.779 16.125 -6.431) 17.451 7.936 ( -11.912 21.794 -5.015) 25.338 8.720 ( 17.741 6.096 -18.010) 26.005 9.165 ( -25.981 9.396 -22.563) 35.670 10.903 ( 15.173 -3.647 22.858) 27.677 11.195 ( -14.098 -2.160 20.770) 25.196 12.672 ( 8.861 -11.295 33.012) 35.999 12.738 ( 2.295 -10.723 40.628) 42.082 13.799 ( 7.287 -4.327 12.533) 15.130 13.954 ( -7.577 -1.137 12.831) 14.945 15.408 ( 18.946 -26.473 3.255) 32.716 15.822 ( -22.343 -28.227 -1.883) 36.049 21.468 ( 11.404 6.420 -24.695) 27.949 21.708 ( -12.369 7.302 -23.673) 27.690 ======================= Grid point 641 (121/189) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -4.840 -4.840 -17.977) 19.236 3.339 ( -8.598 -8.598 -2.786) 12.474 5.605 ( 4.117 4.117 -18.664) 19.551 6.068 ( 5.845 5.845 -3.553) 8.997 8.080 ( 4.590 4.590 -20.604) 21.602 8.306 ( 1.386 1.386 15.162) 15.288 8.966 ( -7.995 -7.995 -24.930) 27.374 10.197 ( 4.412 4.412 46.813) 47.227 10.466 ( -3.562 -3.562 -26.607) 27.080 11.566 ( -1.827 -1.827 27.112) 27.235 12.068 ( 1.456 1.456 -10.125) 10.332 12.197 ( -0.787 -0.787 64.879) 64.888 13.615 ( -0.156 -0.156 14.269) 14.271 14.220 ( 3.406 3.406 -4.851) 6.836 14.676 ( -8.209 -8.209 25.956) 28.434 16.220 ( -24.183 -24.183 -6.254) 34.766 21.239 ( 5.050 5.050 -24.788) 25.797 22.112 ( -2.157 -2.157 -21.146) 21.365 ======================= Grid point 642 (122/189) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 9.179 -25.787 -17.435) 32.453 2.996 ( -23.678 -25.765 -11.017) 36.686 5.836 ( 16.074 14.610 -14.220) 25.962 6.194 ( 6.021 4.367 -11.533) 13.724 8.165 ( 0.944 15.401 -11.652) 19.335 8.394 ( 9.898 5.902 -4.207) 12.268 8.719 ( -12.735 2.014 -19.002) 22.963 9.993 ( -23.691 18.780 0.694) 30.240 10.553 ( 12.554 -3.813 19.580) 23.570 11.453 ( -11.417 -0.019 28.139) 30.367 12.173 ( 11.383 -9.722 16.387) 22.195 12.323 ( 9.188 -14.790 40.640) 44.213 13.626 ( 1.458 -2.753 14.194) 14.532 14.159 ( -10.511 4.465 7.404) 13.611 14.649 ( 6.809 -23.170 13.649) 27.740 15.726 ( -24.880 -27.557 -3.588) 37.300 21.386 ( 9.429 6.913 -23.520) 26.266 22.012 ( -7.644 1.184 -20.009) 21.452 ======================= Grid point 643 (123/189) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 21.356 -35.618 -16.846) 44.817 2.484 ( -26.591 -34.090 -15.486) 45.924 6.132 ( 11.867 11.001 -15.688) 22.538 6.259 ( -0.780 5.675 -16.162) 17.147 8.180 ( 3.177 16.362 -2.761) 16.895 8.334 ( -11.753 14.835 -5.534) 19.719 8.884 ( 24.996 12.541 -21.012) 34.980 9.444 ( -29.702 19.800 -15.572) 38.946 10.845 ( 16.034 -2.313 28.979) 33.200 11.167 ( -16.120 -0.598 29.290) 33.439 12.404 ( 8.945 -15.014 27.238) 32.363 12.463 ( 3.181 -16.407 33.660) 37.581 13.696 ( 6.477 -6.322 14.525) 17.114 13.898 ( -13.360 -5.380 15.674) 21.286 14.888 ( 16.126 -24.324 2.424) 29.285 15.263 ( -21.525 -26.441 -1.320) 34.120 21.597 ( 11.528 6.334 -21.515) 25.217 21.824 ( -10.968 4.167 -20.117) 23.289 ======================= Grid point 653 (124/189) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -14.672 -14.672 -12.638) 24.295 2.399 ( -33.319 -33.319 -13.085) 48.903 6.123 ( 13.050 13.050 -14.960) 23.757 6.296 ( 5.309 5.309 -19.614) 21.002 8.355 ( 1.183 1.183 1.202) 2.060 8.644 ( -7.399 -7.399 -17.023) 19.982 8.687 ( 26.368 26.368 -21.128) 42.860 10.332 ( -3.444 -3.444 -15.199) 15.960 10.428 ( 7.239 7.239 51.587) 52.593 11.410 ( -6.759 -6.759 40.601) 41.711 12.064 ( -1.327 -1.327 -10.107) 10.280 12.121 ( -2.384 -2.384 46.695) 46.817 13.571 ( -2.742 -2.742 16.830) 17.271 14.091 ( -19.744 -19.744 29.194) 40.397 14.356 ( 3.292 3.292 -6.476) 7.976 15.221 ( -22.968 -22.968 -2.730) 32.596 21.540 ( 8.429 8.429 -20.567) 23.772 21.984 ( -3.873 -3.873 -17.736) 18.563 ======================= Grid point 654 (125/189) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 14.532 -39.668 -9.429) 43.286 1.736 ( -31.917 -40.835 -11.084) 53.000 6.321 ( 6.509 8.042 -21.666) 24.009 6.371 ( 1.312 5.437 -23.950) 24.594 8.372 ( 2.281 3.477 -4.676) 6.257 8.474 ( -7.879 0.424 -10.902) 13.457 9.295 ( 32.514 27.848 -10.708) 44.128 9.909 ( -28.260 24.415 -1.286) 37.368 10.783 ( 19.066 -4.907 40.008) 44.589 11.151 ( -17.482 -2.587 41.540) 45.143 12.129 ( 4.832 -11.382 6.885) 14.152 12.154 ( 2.253 -12.381 23.229) 26.419 13.545 ( 1.656 -8.680 20.963) 22.750 13.703 ( -15.093 -14.192 26.267) 33.454 14.531 ( 12.126 -10.369 -4.315) 16.528 14.823 ( -17.416 -17.715 -3.236) 25.052 21.711 ( 8.630 5.098 -17.947) 20.557 21.871 ( -7.241 0.636 -16.895) 18.393 ======================= Grid point 665 (126/189) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -16.880 -16.880 2.663) 24.019 0.923 ( -38.603 -38.603 -1.925) 54.626 6.440 ( 3.608 3.608 -28.282) 28.739 6.453 ( 2.237 2.237 -29.253) 29.423 8.396 ( 0.686 0.686 -8.936) 8.989 8.432 ( -2.912 -2.912 -11.333) 12.058 9.863 ( 26.782 26.782 1.686) 37.913 10.213 ( -1.966 -1.966 -2.776) 3.928 10.725 ( 6.139 6.139 61.792) 62.399 10.990 ( -13.882 -13.882 55.523) 58.892 12.007 ( -1.013 -1.013 -12.341) 12.424 12.022 ( -2.263 -2.263 2.365) 3.979 13.392 ( -4.836 -4.836 30.281) 31.044 13.434 ( -9.666 -9.666 33.470) 36.154 14.457 ( 1.473 1.473 -7.130) 7.428 14.561 ( -9.043 -9.043 -5.975) 14.116 21.798 ( 3.717 3.717 -15.474) 16.342 21.855 ( -1.990 -1.990 -15.094) 15.354 ======================= Grid point 726 (127/189) ======================= q-point: ( 0.00 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 0.000 23.408) 23.408 1.509 ( 0.000 0.000 23.408) 23.408 6.427 ( 0.000 0.000 39.574) 39.574 8.392 ( 0.000 0.000 -38.213) 38.213 8.392 ( 0.000 0.000 -38.213) 38.213 8.878 ( -0.000 -0.000 24.697) 24.697 8.878 ( 0.000 0.000 24.697) 24.697 10.435 ( -0.000 -0.000 -32.785) 32.785 11.243 ( 0.000 0.000 63.964) 63.964 11.354 ( 0.000 0.000 -10.768) 10.768 11.354 ( -0.000 -0.000 -10.768) 10.768 12.351 ( 0.000 0.000 56.793) 56.793 13.956 ( 0.000 0.000 0.730) 0.730 13.956 ( 0.000 0.000 0.730) 0.730 14.827 ( 0.000 0.000 25.421) 25.421 16.666 ( 0.000 0.000 -8.668) 8.668 21.296 ( 0.000 0.000 -17.851) 17.851 21.679 ( 0.000 0.000 -26.921) 26.921 ======================= Grid point 727 (128/189) ======================= q-point: ( 0.09 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 7.973 0.000 17.685) 19.399 1.682 ( 16.413 0.000 18.074) 24.415 6.387 ( -3.976 0.000 36.433) 36.649 8.069 ( -30.525 0.000 -34.767) 46.266 8.200 ( -18.701 0.000 -39.136) 43.374 8.830 ( -4.816 0.000 20.768) 21.319 8.842 ( -3.514 0.000 25.708) 25.947 10.313 ( -12.476 0.000 -33.866) 36.091 10.949 ( -11.945 0.000 26.737) 29.284 11.395 ( 3.981 0.000 -7.265) 8.284 11.817 ( 28.469 0.000 24.930) 37.842 12.565 ( 19.771 0.000 54.014) 57.519 13.926 ( -2.561 0.000 1.736) 3.094 13.972 ( 1.766 0.000 1.724) 2.467 14.894 ( 6.490 0.000 22.957) 23.857 16.689 ( 1.996 0.000 -9.383) 9.593 21.250 ( -4.519 0.000 -17.769) 18.334 21.634 ( -4.519 0.000 -27.141) 27.514 ======================= Grid point 728 (129/189) ======================= q-point: ( 0.18 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 13.698 0.000 4.282) 14.352 2.098 ( 24.174 0.000 8.074) 25.486 6.269 ( -8.153 0.000 26.620) 27.840 7.296 ( -45.214 0.000 -33.598) 56.331 7.712 ( -28.477 0.000 -40.786) 49.744 8.675 ( -11.336 0.000 13.955) 17.979 8.747 ( -5.762 0.000 27.462) 28.060 9.965 ( -21.541 0.000 -32.456) 38.954 10.817 ( -1.783 0.000 18.364) 18.450 11.486 ( 4.399 0.000 -3.003) 5.326 12.395 ( 28.993 0.000 29.559) 41.404 13.038 ( 25.858 0.000 51.596) 57.713 13.880 ( -1.431 0.000 3.358) 3.650 14.031 ( 4.302 0.000 4.640) 6.328 15.071 ( 11.181 0.000 17.349) 20.640 16.726 ( 1.229 0.000 -10.759) 10.828 21.127 ( -7.598 0.000 -17.906) 19.451 21.504 ( -8.400 0.000 -27.771) 29.013 ======================= Grid point 729 (130/189) ======================= q-point: ( 0.27 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 17.899 0.000 -10.312) 20.657 2.592 ( 24.860 0.000 -0.448) 24.864 6.035 ( -16.777 0.000 6.220) 17.893 6.361 ( -47.735 0.000 -38.115) 61.084 7.183 ( -21.722 0.000 -36.709) 42.654 8.370 ( -19.586 0.000 3.662) 19.925 8.636 ( -4.779 0.000 27.168) 27.585 9.515 ( -22.705 0.000 -24.147) 33.145 10.857 ( 5.259 0.000 11.839) 12.954 11.540 ( 0.587 0.000 -0.820) 1.008 12.929 ( 24.389 0.000 31.499) 39.837 13.510 ( 19.882 0.000 51.792) 55.477 13.891 ( 3.451 0.000 4.879) 5.976 14.140 ( 6.436 0.000 9.734) 11.669 15.334 ( 15.441 0.000 10.790) 18.837 16.717 ( -2.642 0.000 -11.213) 11.520 20.969 ( -7.831 0.000 -19.144) 20.684 21.311 ( -10.824 0.000 -28.623) 30.601 ======================= Grid point 730 (131/189) ======================= q-point: ( 0.36 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 21.719 0.000 -20.608) 29.940 3.038 ( 18.740 0.000 -5.731) 19.597 5.482 ( -38.850 0.000 -46.451) 60.556 5.591 ( -26.535 0.000 -22.274) 34.645 6.947 ( -1.959 0.000 -25.383) 25.458 7.919 ( -24.987 0.000 -9.487) 26.727 8.580 ( -0.461 0.000 23.491) 23.495 9.106 ( -18.179 0.000 -9.034) 20.300 11.002 ( 8.888 0.000 6.993) 11.309 11.501 ( -4.484 0.000 0.112) 4.486 13.339 ( 16.878 0.000 31.011) 35.307 13.736 ( 3.417 0.000 37.173) 37.329 14.062 ( 12.368 0.000 20.887) 24.274 14.267 ( 5.734 0.000 17.035) 17.975 15.675 ( 18.658 0.000 4.857) 19.280 16.609 ( -8.472 0.000 -9.459) 12.698 20.842 ( -4.420 0.000 -22.018) 22.458 21.092 ( -10.792 0.000 -29.131) 31.065 ======================= Grid point 731 (132/189) ======================= q-point: ( 0.45 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 21.386 0.000 -21.080) 30.029 3.230 ( -2.368 0.000 -11.104) 11.354 4.961 ( -9.911 0.000 -51.021) 51.974 5.099 ( -19.934 0.000 -40.670) 45.293 7.069 ( 13.257 0.000 -21.438) 25.206 7.434 ( -22.700 0.000 -18.347) 29.187 8.630 ( 5.657 0.000 16.366) 17.316 8.806 ( -12.092 0.000 5.602) 13.327 11.190 ( 9.762 0.000 3.549) 10.387 11.372 ( -8.242 0.000 1.316) 8.346 13.599 ( 9.574 0.000 29.498) 31.013 13.727 ( -3.560 0.000 29.658) 29.871 14.269 ( 7.322 0.000 27.417) 28.378 14.336 ( 0.519 0.000 24.125) 24.131 16.049 ( 18.502 0.000 -0.350) 18.505 16.380 ( -14.522 0.000 -5.415) 15.498 20.812 ( 1.655 0.000 -25.694) 25.747 20.906 ( -7.554 0.000 -28.353) 29.342 ======================= Grid point 738 (133/189) ======================= q-point: ( 0.09 0.09 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 1.834 1.834 19.057) 19.233 1.935 ( 19.061 19.061 9.562) 28.602 6.351 ( -3.571 -3.571 33.461) 33.839 7.444 ( -40.909 -40.909 -36.642) 68.482 8.423 ( 1.319 1.319 -37.073) 37.120 8.740 ( -7.250 -7.250 24.057) 26.151 8.841 ( -1.860 -1.860 19.509) 19.685 10.242 ( -8.221 -8.221 -35.705) 37.550 10.816 ( -7.943 -7.943 20.149) 23.069 11.544 ( 8.089 8.089 -4.492) 12.290 11.890 ( 11.012 11.012 32.262) 35.825 12.747 ( 16.471 16.471 52.559) 57.489 13.906 ( -1.556 -1.556 5.010) 5.472 13.986 ( 1.401 1.401 0.071) 1.983 14.944 ( 4.932 4.932 21.237) 22.353 16.704 ( 1.211 1.211 -9.941) 10.088 21.171 ( -7.222 -7.222 -18.533) 21.161 21.632 ( -0.692 -0.692 -26.519) 26.537 ======================= Grid point 739 (134/189) ======================= q-point: ( 0.18 0.09 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 10.248 -6.930 10.674) 16.339 2.373 ( 24.362 21.217 0.597) 32.312 6.233 ( -10.703 -4.013 21.128) 24.022 6.597 ( -40.610 -44.253 -35.752) 69.898 8.206 ( -21.430 23.386 -34.836) 47.114 8.560 ( -11.143 -9.360 18.828) 23.797 8.767 ( -5.467 0.032 16.678) 17.551 9.964 ( -19.352 -0.547 -35.235) 40.204 10.736 ( 0.276 -5.320 15.414) 16.309 11.640 ( 2.831 12.862 2.620) 13.428 12.266 ( 24.203 -9.898 31.259) 40.754 13.134 ( 21.017 7.362 51.269) 55.896 13.879 ( -0.936 0.440 7.627) 7.696 14.037 ( 4.011 0.418 2.217) 4.602 15.083 ( 9.066 1.517 17.036) 19.357 16.716 ( -0.629 -1.484 -10.879) 10.998 21.001 ( -9.170 -9.885 -19.863) 24.007 21.585 ( -4.451 5.475 -25.938) 26.881 ======================= Grid point 740 (135/189) ======================= q-point: ( 0.27 0.09 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 15.809 -13.001 -2.308) 20.598 2.859 ( 23.627 20.779 -5.034) 31.864 5.639 ( -39.170 -34.270 -37.536) 64.169 6.192 ( -9.330 -5.971 3.517) 11.622 7.683 ( -28.567 32.543 -35.342) 55.894 8.280 ( -17.562 -7.072 6.528) 20.026 8.648 ( -5.693 0.293 18.085) 18.962 9.531 ( -22.891 1.698 -27.723) 35.992 10.814 ( 7.060 -2.791 11.744) 13.984 11.659 ( -1.216 10.558 5.166) 11.817 12.766 ( 25.092 -14.248 30.725) 42.150 13.530 ( 18.003 -0.545 50.636) 53.744 13.877 ( 1.147 -0.013 7.270) 7.360 14.141 ( 6.184 -0.250 8.560) 10.563 15.297 ( 12.378 -3.267 12.042) 17.576 16.659 ( -5.527 -6.293 -10.724) 13.607 20.840 ( -6.373 -8.471 -21.779) 24.222 21.453 ( -8.714 9.979 -25.910) 29.100 ======================= Grid point 741 (136/189) ======================= q-point: ( 0.36 0.09 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 20.043 -16.903 -13.478) 29.480 3.222 ( 9.608 10.329 -7.098) 15.792 5.019 ( -18.917 -18.211 -48.380) 55.046 5.949 ( -17.713 10.604 -12.116) 23.937 7.213 ( -15.341 24.975 -32.277) 43.599 7.872 ( -22.765 -3.269 -9.386) 24.840 8.575 ( -1.084 -0.782 17.535) 17.586 9.110 ( -18.910 0.463 -13.475) 23.225 10.993 ( 10.484 -0.195 8.987) 13.810 11.585 ( -6.203 7.698 5.570) 11.347 13.217 ( 19.827 -11.409 30.939) 38.478 13.756 ( 2.707 0.594 41.414) 41.506 13.984 ( 10.960 -6.565 14.899) 19.626 14.257 ( 4.774 -1.523 15.936) 16.706 15.568 ( 14.945 -9.966 6.663) 19.159 16.490 ( -11.556 -12.173 -8.545) 18.835 20.772 ( -0.077 -2.928 -24.172) 24.349 21.251 ( -11.409 11.580 -26.257) 30.882 ======================= Grid point 742 (137/189) ======================= q-point: ( 0.45 0.09 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 22.678 -18.896 -18.425) 34.797 3.137 ( -16.548 -12.755 -14.207) 25.265 5.010 ( 16.181 14.583 -44.444) 49.495 5.481 ( -27.243 24.291 -31.714) 48.353 7.144 ( 7.417 8.762 -25.838) 28.273 7.433 ( -20.064 0.992 -20.492) 28.696 8.618 ( 5.607 -1.300 11.747) 13.081 8.798 ( -12.516 -0.852 1.146) 12.597 11.212 ( 11.272 2.342 7.051) 13.500 11.423 ( -9.805 4.928 5.942) 12.480 13.536 ( 12.433 -6.266 30.617) 33.634 13.714 ( -5.715 -1.794 31.360) 31.927 14.200 ( 8.788 -6.440 23.749) 26.129 14.299 ( -1.158 -3.788 21.839) 22.195 15.883 ( 16.755 -15.754 0.753) 23.010 16.213 ( -15.970 -16.408 -4.548) 23.344 20.841 ( 6.794 4.205 -25.980) 27.181 21.023 ( -11.013 9.624 -26.530) 30.294 ======================= Grid point 750 (138/189) ======================= q-point: ( 0.18 0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.495 0.495 11.880) 11.901 2.839 ( 24.496 24.496 -4.247) 34.902 5.698 ( -41.403 -41.403 -44.580) 73.593 6.175 ( -4.878 -4.878 17.275) 18.601 8.302 ( -14.088 -14.088 15.973) 25.536 8.459 ( -0.113 -0.113 -29.066) 29.066 8.736 ( -3.273 -3.273 6.437) 7.928 9.898 ( -8.104 -8.104 -40.664) 42.248 10.689 ( 1.468 1.468 15.916) 16.051 11.890 ( 8.489 8.489 5.876) 13.366 12.149 ( 3.175 3.175 36.114) 36.393 13.276 ( 7.178 7.178 47.945) 49.008 13.906 ( 1.676 1.676 17.849) 18.006 14.054 ( 1.919 1.919 -1.709) 3.208 15.137 ( 3.777 3.777 16.492) 17.336 16.644 ( -6.392 -6.392 -10.666) 13.981 20.815 ( -7.750 -7.750 -21.660) 24.275 21.657 ( 1.137 1.137 -24.664) 24.716 ======================= Grid point 751 (139/189) ======================= q-point: ( 0.27 0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 8.442 -10.369 6.115) 14.703 3.248 ( 12.890 14.036 -4.253) 19.526 5.032 ( -21.561 -21.087 -49.628) 58.073 6.089 ( -3.881 -4.993 5.605) 8.450 7.968 ( -18.833 -7.088 -1.692) 20.194 8.322 ( -12.445 11.655 -21.292) 27.278 8.634 ( -6.253 -1.348 5.274) 8.290 9.600 ( -21.149 5.509 -38.329) 44.122 10.798 ( 9.057 1.743 16.731) 19.105 11.902 ( -3.945 13.171 14.607) 20.060 12.452 ( 22.428 -15.680 29.942) 40.564 13.446 ( 10.504 -6.608 44.436) 46.137 13.914 ( -0.939 2.632 18.130) 18.344 14.125 ( 4.758 -0.920 2.595) 5.497 15.222 ( 4.580 -4.238 15.511) 16.719 16.451 ( -13.151 -14.909 -9.235) 21.921 20.725 ( -0.893 -2.319 -23.241) 23.374 21.619 ( -4.983 5.927 -24.012) 25.230 ======================= Grid point 752 (140/189) ======================= q-point: ( 0.36 0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 15.404 -18.534 -3.016) 24.288 3.197 ( -16.982 -14.553 -10.074) 24.529 4.992 ( 15.876 15.722 -42.447) 47.969 6.013 ( -4.527 -1.527 -6.549) 8.107 7.603 ( -16.343 4.686 -20.659) 26.756 7.996 ( -19.832 21.049 -22.053) 36.369 8.540 ( -2.183 -2.804 6.408) 7.327 9.148 ( -22.295 5.025 -26.812) 35.230 11.021 ( 12.877 3.343 16.528) 21.217 11.771 ( -9.127 10.484 16.050) 21.233 12.924 ( 23.719 -17.435 30.003) 42.033 13.658 ( 7.816 -11.741 49.044) 51.032 13.895 ( 1.231 -1.218 8.692) 8.863 14.209 ( 2.794 -2.682 8.136) 9.011 15.319 ( 5.694 -14.703 11.518) 19.526 16.137 ( -17.951 -22.699 -6.549) 29.671 20.785 ( 6.801 4.252 -24.260) 25.552 21.465 ( -10.252 9.229 -23.785) 27.496 ======================= Grid point 753 (141/189) ======================= q-point: ( 0.45 0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 21.039 -23.072 -11.061) 33.125 2.755 ( -24.338 -23.911 -14.629) 37.123 5.443 ( 24.902 24.263 -28.732) 45.103 5.847 ( -14.163 10.714 -17.196) 24.720 7.415 ( -0.366 15.227 -30.964) 34.507 7.602 ( -17.430 21.574 -29.906) 40.787 8.574 ( 5.869 -3.249 1.421) 6.857 8.776 ( -14.676 -0.722 -10.706) 18.180 11.289 ( 13.829 5.465 16.340) 22.093 11.553 ( -12.578 7.865 16.235) 21.992 13.344 ( 18.052 -13.421 32.770) 39.747 13.621 ( -9.520 -8.961 38.768) 40.913 14.046 ( 10.501 -8.022 14.694) 19.762 14.201 ( -4.199 -5.337 13.717) 15.306 15.481 ( 11.496 -23.643 3.786) 26.561 15.775 ( -17.608 -26.285 -2.674) 31.750 20.977 ( 11.953 8.881 -24.356) 28.548 21.230 ( -12.997 10.433 -23.988) 29.209 ======================= Grid point 762 (142/189) ======================= q-point: ( 0.27 0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -3.546 -3.546 11.241) 12.309 3.223 ( -16.746 -16.746 -8.255) 25.080 4.994 ( 16.485 16.485 -42.093) 48.118 6.001 ( -3.540 -3.540 -2.337) 5.525 7.775 ( -9.383 -9.383 -8.819) 15.933 8.393 ( -2.904 -2.904 -15.132) 15.680 8.588 ( -4.413 -4.413 -4.832) 7.893 9.662 ( -3.529 -3.529 -48.116) 48.374 10.894 ( 8.259 8.259 24.590) 27.223 12.157 ( 4.518 4.518 14.828) 16.146 12.218 ( 0.883 0.883 36.599) 36.620 13.345 ( -2.110 -2.110 44.497) 44.597 13.931 ( -1.510 -1.510 21.485) 21.591 14.135 ( 2.244 2.244 -4.164) 5.236 15.119 ( -6.409 -6.409 18.618) 20.707 16.084 ( -21.345 -21.345 -7.016) 30.991 20.758 ( 5.435 5.435 -23.458) 24.685 21.672 ( -0.648 -0.648 -22.574) 22.593 ======================= Grid point 763 (143/189) ======================= q-point: ( 0.36 0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 6.824 -16.437 9.939) 20.384 2.756 ( -26.817 -26.899 -11.611) 39.718 5.452 ( 24.133 25.081 -25.626) 43.222 5.957 ( -0.981 -3.148 -10.940) 11.426 7.667 ( 0.212 7.748 -27.998) 29.051 8.298 ( -6.314 4.318 -14.532) 16.422 8.476 ( -4.765 -3.349 -3.146) 6.619 9.379 ( -23.552 16.969 -45.230) 53.744 11.122 ( 14.115 6.732 27.202) 31.377 11.984 ( -11.467 11.062 25.501) 30.070 12.564 ( 22.049 -18.045 29.426) 40.960 13.372 ( 3.109 -15.145 48.504) 50.909 13.876 ( -2.539 -1.627 11.928) 12.303 14.184 ( 1.149 0.742 -1.458) 2.000 14.985 ( -5.665 -19.305 16.701) 26.148 15.645 ( -22.115 -25.496 -4.413) 34.038 20.924 ( 10.894 9.240 -22.678) 26.802 21.595 ( -6.937 3.684 -21.512) 22.901 ======================= Grid point 764 (144/189) ======================= q-point: ( 0.45 0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 17.168 -24.598 2.391) 30.092 2.241 ( -24.307 -27.421 -6.499) 37.215 5.812 ( 11.438 11.391 -16.163) 22.843 5.936 ( -2.350 0.410 -15.066) 15.254 7.822 ( 14.314 27.545 -35.565) 47.207 8.113 ( -12.677 20.188 -20.346) 31.340 8.502 ( 9.003 -2.989 -10.742) 14.331 8.856 ( -25.536 13.440 -33.198) 43.986 11.421 ( 15.603 7.677 27.322) 32.387 11.723 ( -14.608 9.156 26.792) 31.860 13.006 ( 20.996 -20.397 33.775) 44.695 13.329 ( -9.968 -19.838 44.387) 49.630 13.921 ( 8.154 -4.482 8.102) 12.338 14.115 ( -8.469 -3.053 6.946) 11.370 14.985 ( 7.074 -25.866 6.430) 27.576 15.243 ( -17.760 -25.936 -0.918) 31.448 21.165 ( 12.884 9.629 -21.635) 26.959 21.410 ( -11.368 7.400 -21.141) 25.119 ======================= Grid point 774 (145/189) ======================= q-point: ( 0.36 0.36 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -7.043 -7.043 21.997) 24.146 2.205 ( -27.762 -27.762 -4.033) 39.468 5.826 ( 11.131 11.131 -14.915) 21.685 5.914 ( -0.862 -0.862 -17.004) 17.048 8.004 ( 25.848 25.848 -42.822) 56.302 8.277 ( -2.468 -2.468 -10.039) 10.628 8.390 ( -5.144 -5.144 -6.960) 10.068 9.597 ( -0.343 -0.343 -52.154) 52.157 11.297 ( 11.623 11.623 36.392) 39.932 12.222 ( -1.184 -1.184 40.210) 40.245 12.240 ( 0.025 0.025 21.773) 21.773 13.113 ( -10.834 -10.834 48.982) 51.322 13.833 ( -1.908 -1.908 9.553) 9.927 14.232 ( 2.555 2.555 -6.470) 7.411 14.580 ( -18.944 -18.944 19.673) 33.239 15.174 ( -21.822 -21.822 -2.161) 30.936 21.129 ( 10.981 10.981 -20.528) 25.741 21.609 ( -2.224 -2.224 -19.603) 19.853 ======================= Grid point 775 (146/189) ======================= q-point: ( 0.45 0.36 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 9.831 -21.094 22.130) 32.115 1.695 ( -22.768 -26.950 9.365) 36.502 5.914 ( 1.299 0.147 -19.010) 19.055 5.930 ( 0.518 0.349 -17.420) 17.431 8.228 ( 0.405 2.710 -10.414) 10.768 8.273 ( -3.965 0.339 -9.490) 10.291 8.675 ( 34.789 29.133 -44.046) 63.238 9.312 ( -26.350 25.141 -48.888) 60.963 11.583 ( 16.411 8.653 37.389) 41.739 11.913 ( -16.515 10.062 34.925) 39.922 12.570 ( 18.351 -22.625 34.222) 44.942 12.894 ( -13.248 -22.774 42.679) 50.156 13.856 ( 5.759 -2.143 9.696) 11.479 14.075 ( -15.097 -1.817 9.079) 17.710 14.508 ( 9.845 -20.078 3.016) 22.564 14.786 ( -17.239 -20.005 -0.656) 26.417 21.341 ( 10.119 7.910 -18.938) 22.882 21.514 ( -7.071 3.070 -18.607) 20.140 ======================= Grid point 786 (147/189) ======================= q-point: ( 0.45 0.45 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -4.432 -4.432 39.808) 40.298 1.229 ( -18.079 -18.079 30.733) 39.977 5.911 ( 0.280 0.280 -23.269) 23.272 5.924 ( -0.836 -0.836 -21.804) 21.836 8.212 ( -0.803 -0.803 -9.145) 9.215 8.229 ( -2.408 -2.408 -8.739) 9.379 9.303 ( 27.372 27.372 -49.119) 62.539 9.598 ( 0.127 0.127 -51.597) 51.597 11.788 ( 13.141 13.141 44.803) 48.504 12.072 ( -5.768 -5.768 50.926) 51.575 12.211 ( -0.792 -0.792 25.716) 25.741 12.476 ( -18.621 -18.621 37.412) 45.751 13.853 ( 2.601 2.601 15.413) 15.846 13.973 ( -8.398 -8.398 20.244) 23.470 14.314 ( 1.231 1.231 -7.764) 7.957 14.462 ( -12.443 -12.443 -3.856) 18.014 21.470 ( 4.956 4.956 -17.249) 18.619 21.532 ( -1.222 -1.222 -17.139) 17.226 ======================= Grid point 847 (148/189) ======================= q-point: ( 0.00 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -0.000 0.000 27.164) 27.164 2.038 ( 0.000 0.000 27.164) 27.164 7.251 ( 0.000 0.000 42.497) 42.497 7.564 ( 0.000 0.000 -39.455) 39.455 7.564 ( -0.000 -0.000 -39.455) 39.455 9.263 ( -0.000 -0.000 11.940) 11.940 9.263 ( 0.000 0.000 11.940) 11.940 9.733 ( 0.000 0.000 -37.418) 37.418 11.275 ( -0.000 -0.000 1.426) 1.426 11.275 ( 0.000 0.000 1.426) 1.426 12.363 ( -0.000 -0.000 47.524) 47.524 13.199 ( 0.000 0.000 26.892) 26.892 13.963 ( 0.000 0.000 0.046) 0.046 13.963 ( 0.000 0.000 0.046) 0.046 15.345 ( 0.000 0.000 27.025) 27.025 16.497 ( 0.000 0.000 -8.921) 8.921 20.957 ( -0.000 -0.000 -14.962) 14.962 21.174 ( 0.000 0.000 -22.598) 22.598 ======================= Grid point 848 (149/189) ======================= q-point: ( 0.09 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 0.369 0.000 25.286) 25.289 2.126 ( 8.652 0.000 23.990) 25.503 7.117 ( -15.069 0.000 27.004) 30.924 7.276 ( -28.155 0.000 -38.970) 48.077 7.386 ( -15.510 0.000 -28.104) 32.100 9.153 ( -11.581 0.000 6.781) 13.420 9.247 ( -1.685 0.000 12.955) 13.064 9.628 ( -9.164 0.000 -32.023) 33.308 11.182 ( -7.104 0.000 6.803) 9.836 11.341 ( 5.745 0.000 0.744) 5.793 12.599 ( 20.924 0.000 41.156) 46.170 13.377 ( 16.846 0.000 25.272) 30.372 13.953 ( -0.656 0.000 1.385) 1.533 13.995 ( 3.419 0.000 0.645) 3.479 15.379 ( 3.284 0.000 26.030) 26.237 16.511 ( 1.151 0.000 -9.119) 9.191 20.911 ( -4.540 0.000 -15.030) 15.701 21.125 ( -4.911 0.000 -22.751) 23.275 ======================= Grid point 849 (150/189) ======================= q-point: ( 0.18 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 0.435 0.000 19.142) 19.147 2.361 ( 14.488 0.000 16.363) 21.855 6.516 ( -46.805 0.000 -39.523) 61.260 6.590 ( -36.736 0.000 -18.820) 41.276 7.085 ( -14.130 0.000 6.362) 15.496 8.786 ( -25.314 0.000 -10.084) 27.249 9.196 ( -3.434 0.000 15.611) 15.984 9.440 ( -8.884 0.000 -14.022) 16.599 11.065 ( -3.861 0.000 10.340) 11.037 11.456 ( 4.880 0.000 -0.976) 4.976 13.077 ( 25.242 0.000 33.268) 41.760 13.782 ( 19.674 0.000 15.520) 25.059 13.977 ( 6.345 0.000 11.833) 13.426 14.111 ( 8.658 0.000 3.549) 9.358 15.468 ( 5.688 0.000 23.050) 23.741 16.530 ( 0.467 0.000 -9.414) 9.425 20.783 ( -8.218 0.000 -15.453) 17.503 20.984 ( -9.159 0.000 -23.233) 24.973 ======================= Grid point 850 (151/189) ======================= q-point: ( 0.27 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 1.656 0.000 7.024) 7.217 2.676 ( 16.915 0.000 7.749) 18.606 5.496 ( -54.746 0.000 -44.251) 70.393 5.767 ( -44.384 0.000 -35.258) 56.684 6.828 ( -11.271 0.000 7.011) 13.274 8.199 ( -32.551 0.000 -20.794) 38.626 9.117 ( -4.199 0.000 18.616) 19.083 9.281 ( -7.354 0.000 0.148) 7.355 11.040 ( 1.252 0.000 8.781) 8.870 11.509 ( 0.278 0.000 -2.777) 2.791 13.527 ( 19.060 0.000 24.485) 31.029 13.953 ( 4.016 0.000 1.704) 4.363 14.347 ( 23.067 0.000 29.029) 37.078 14.348 ( 15.157 0.000 11.625) 19.102 15.606 ( 8.476 0.000 17.624) 19.556 16.517 ( -2.105 0.000 -9.090) 9.331 20.600 ( -9.790 0.000 -16.741) 19.393 20.774 ( -11.687 0.000 -24.007) 26.701 ======================= Grid point 851 (152/189) ======================= q-point: ( 0.36 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 8.595 0.000 -11.732) 14.543 3.001 ( 14.402 0.000 1.917) 14.529 4.432 ( -49.845 0.000 -55.140) 74.330 4.910 ( -40.643 0.000 -41.981) 58.432 6.673 ( -3.500 0.000 -1.901) 3.983 7.558 ( -30.912 0.000 -22.802) 38.412 9.044 ( -2.843 0.000 20.049) 20.250 9.148 ( -5.959 0.000 8.815) 10.640 11.106 ( 5.018 0.000 4.956) 7.052 11.469 ( -4.110 0.000 -3.323) 5.285 13.820 ( 11.078 0.000 15.769) 19.272 14.024 ( 2.809 0.000 4.575) 5.368 14.668 ( 15.605 0.000 21.981) 26.956 14.739 ( 15.449 0.000 31.288) 34.894 15.810 ( 12.051 0.000 9.949) 15.627 16.441 ( -5.693 0.000 -7.265) 9.230 20.420 ( -7.730 0.000 -19.222) 20.718 20.543 ( -10.997 0.000 -24.691) 27.029 ======================= Grid point 852 (153/189) ======================= q-point: ( 0.45 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 23.860 0.000 -26.781) 35.868 3.010 ( -22.216 0.000 -12.010) 25.254 3.838 ( 0.826 0.000 -56.396) 56.402 4.210 ( -29.327 0.000 -44.140) 52.994 6.720 ( 8.772 0.000 -11.672) 14.601 7.026 ( -21.865 0.000 -19.243) 29.127 9.016 ( 0.172 0.000 18.812) 18.812 9.053 ( -3.488 0.000 14.931) 15.333 11.225 ( 6.773 0.000 0.996) 6.846 11.360 ( -6.508 0.000 -1.982) 6.803 13.982 ( 5.603 0.000 10.766) 12.137 14.046 ( -0.883 0.000 7.512) 7.564 14.905 ( 7.274 0.000 28.691) 29.598 14.936 ( 4.234 0.000 31.681) 31.963 16.063 ( 12.774 0.000 2.605) 13.036 16.289 ( -9.677 0.000 -3.271) 10.215 20.322 ( -1.572 0.000 -22.288) 22.344 20.368 ( -6.060 0.000 -24.368) 25.110 ======================= Grid point 859 (154/189) ======================= q-point: ( 0.09 0.09 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 0.352 0.352 27.408) 27.412 2.214 ( 8.772 8.772 17.322) 21.306 6.620 ( -42.287 -42.287 -40.801) 72.395 7.037 ( -9.913 -9.913 32.661) 35.543 7.617 ( 2.159 2.159 -36.054) 36.183 9.110 ( -7.254 -7.254 1.755) 10.408 9.161 ( -6.301 -6.301 15.781) 18.123 9.552 ( -7.228 -7.228 -29.314) 31.045 10.988 ( -9.196 -9.196 3.908) 13.579 11.565 ( 12.287 12.287 4.825) 18.034 12.677 ( 8.929 8.929 38.908) 40.905 13.524 ( 12.521 12.521 21.807) 28.090 13.981 ( 0.817 0.817 -0.470) 1.248 14.017 ( 5.494 5.494 7.481) 10.785 15.396 ( 1.774 1.774 24.622) 24.750 16.520 ( 0.671 0.671 -9.094) 9.143 20.813 ( -8.537 -8.537 -16.334) 20.311 21.140 ( 0.233 0.233 -21.649) 21.652 ======================= Grid point 860 (155/189) ======================= q-point: ( 0.18 0.09 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 0.455 0.209 24.176) 24.181 2.457 ( 15.305 9.859 8.053) 19.907 5.691 ( -49.995 -48.238 -43.303) 81.863 6.758 ( -18.468 -6.317 20.747) 28.485 7.437 ( -18.642 23.783 -33.515) 45.127 8.770 ( -24.830 -1.799 -6.393) 25.703 9.077 ( -4.130 -12.503 13.347) 18.749 9.380 ( -9.182 -5.643 -16.893) 20.038 10.896 ( -0.224 -7.813 4.107) 8.829 11.743 ( 5.426 19.768 6.784) 21.593 12.964 ( 19.212 -8.203 33.495) 39.476 13.764 ( 10.563 -1.828 8.968) 13.976 14.003 ( 2.591 1.004 2.132) 3.502 14.248 ( 16.765 13.099 22.154) 30.715 15.452 ( 3.937 -1.229 20.703) 21.110 16.521 ( -0.943 -1.312 -8.963) 9.108 20.616 ( -10.619 -11.580 -17.609) 23.600 21.103 ( -4.277 6.907 -21.202) 22.705 ======================= Grid point 861 (156/189) ======================= q-point: ( 0.27 0.09 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 1.799 0.178 14.635) 14.746 2.798 ( 18.517 12.508 -0.458) 22.350 4.707 ( -47.846 -44.686 -47.988) 81.173 6.280 ( -31.031 11.796 -4.914) 33.559 7.006 ( -20.977 22.945 -21.949) 38.057 8.184 ( -32.897 -1.766 -16.878) 37.016 8.991 ( -4.283 -12.419 14.555) 19.607 9.207 ( -8.259 -7.046 -4.093) 11.602 10.960 ( 6.088 -2.213 4.594) 7.941 11.778 ( -1.742 20.773 6.142) 21.732 13.377 ( 20.787 -13.354 26.832) 36.475 13.935 ( 6.302 -3.048 1.954) 7.268 14.130 ( 11.512 -7.475 8.176) 15.977 14.594 ( 16.104 10.066 32.189) 37.373 15.557 ( 6.781 -4.051 14.888) 16.853 16.470 ( -4.529 -5.273 -8.278) 10.809 20.420 ( -8.477 -10.055 -19.211) 23.281 20.970 ( -9.044 11.795 -21.429) 26.079 ======================= Grid point 862 (157/189) ======================= q-point: ( 0.36 0.09 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 7.446 -0.544 0.169) 7.468 3.116 ( 7.665 7.965 -2.113) 11.254 3.921 ( -24.447 -22.588 -57.012) 66.017 5.539 ( -41.937 34.942 -30.803) 62.678 6.714 ( -7.732 7.030 -12.953) 16.643 7.534 ( -31.371 -2.495 -20.800) 37.723 8.921 ( -2.508 -11.651 15.207) 19.321 9.058 ( -6.679 -8.567 4.342) 11.699 11.117 ( 9.330 3.883 4.406) 11.024 11.687 ( -7.001 18.151 4.597) 19.990 13.730 ( 14.356 -8.759 18.179) 24.765 14.021 ( 2.683 -0.751 3.283) 4.306 14.437 ( 17.771 -14.134 16.923) 28.318 14.837 ( 8.072 0.977 35.074) 36.004 15.716 ( 9.083 -8.365 8.672) 15.088 16.339 ( -8.685 -10.664 -6.303) 15.129 20.309 ( -2.187 -3.629 -21.180) 21.600 20.758 ( -11.968 13.778 -22.023) 28.602 ======================= Grid point 863 (158/189) ======================= q-point: ( 0.45 0.09 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 17.991 -5.640 -12.160) 22.436 2.847 ( -25.233 -14.238 -14.125) 32.232 4.034 ( 26.850 25.406 -48.660) 61.107 4.712 ( -39.770 38.576 -43.037) 70.157 6.709 ( 7.295 -0.334 -15.426) 17.067 6.999 ( -21.641 -2.554 -19.576) 29.292 8.902 ( 0.678 -10.690 13.847) 17.507 8.949 ( -4.080 -9.693 10.172) 14.631 11.315 ( 10.447 9.342 3.913) 14.550 11.518 ( -9.760 14.109 3.800) 17.572 13.944 ( 7.480 -3.821 11.267) 14.053 14.033 ( -1.741 -1.373 6.724) 7.080 14.756 ( 12.767 -11.968 26.229) 31.530 14.902 ( -1.820 -6.251 32.597) 33.241 15.911 ( 10.742 -14.257 2.542) 18.031 16.135 ( -11.422 -15.176 -2.733) 19.189 20.346 ( 5.827 5.117 -22.520) 23.818 20.521 ( -11.208 11.685 -22.622) 27.819 ======================= Grid point 871 (159/189) ======================= q-point: ( 0.18 0.18 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -0.104 -0.104 28.572) 28.573 2.744 ( 18.649 18.649 -4.577) 26.767 4.735 ( -46.783 -46.783 -46.873) 81.082 6.539 ( -14.237 -14.237 18.343) 27.237 7.724 ( 3.277 3.277 -37.745) 38.028 8.632 ( -20.530 -20.530 14.789) 32.583 8.773 ( -8.733 -8.733 -11.693) 17.007 9.239 ( -8.484 -8.484 -17.922) 21.567 10.866 ( 4.341 4.341 4.709) 7.737 12.084 ( 12.760 12.760 11.289) 21.286 12.880 ( 2.156 2.156 33.633) 33.771 13.745 ( 0.959 0.959 5.369) 5.538 14.016 ( 0.794 0.794 -2.072) 2.357 14.524 ( 12.567 12.567 35.098) 39.341 15.445 ( 0.984 0.984 15.231) 15.294 16.457 ( -5.694 -5.694 -8.086) 11.411 20.403 ( -9.043 -9.043 -18.583) 22.559 21.192 ( 1.675 1.675 -20.736) 20.871 ======================= Grid point 872 (160/189) ======================= q-point: ( 0.27 0.18 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 1.083 -1.337 26.236) 26.292 3.137 ( 16.205 17.380 -7.075) 24.793 3.937 ( -28.343 -28.090 -54.139) 67.257 6.234 ( -15.943 -9.950 8.858) 20.776 7.555 ( -19.040 24.674 -36.152) 47.731 8.087 ( -30.528 -10.299 -6.188) 32.807 8.677 ( -3.526 -16.003 -2.844) 16.632 9.049 ( -10.256 -8.034 -11.619) 17.456 11.030 ( 11.296 8.653 7.930) 16.289 12.198 ( -1.065 20.198 14.119) 24.667 13.087 ( 17.623 -13.782 29.757) 37.229 13.829 ( 7.457 -5.868 4.181) 10.369 14.053 ( 3.415 -1.654 -1.233) 3.990 14.699 ( 4.914 0.214 39.813) 40.116 15.488 ( 2.725 -2.661 10.996) 11.637 16.287 ( -11.407 -13.336 -6.835) 18.834 20.287 ( -2.168 -2.768 -19.665) 19.977 21.162 ( -4.712 7.087 -20.585) 22.275 ======================= Grid point 873 (161/189) ======================= q-point: ( 0.36 0.18 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 4.898 -3.328 18.752) 19.665 2.984 ( -23.625 -19.155 -10.534) 32.187 4.033 ( 29.944 30.681 -48.728) 64.903 5.909 ( -17.972 2.206 -3.771) 18.496 7.095 ( -23.408 27.545 -33.635) 49.376 7.468 ( -30.854 -2.036 -22.596) 38.297 8.630 ( -1.100 -16.053 2.399) 16.269 8.858 ( -8.624 -10.468 -3.623) 14.038 11.286 ( 14.141 12.512 10.421) 21.567 12.084 ( -9.463 20.587 14.334) 26.811 13.487 ( 20.523 -15.292 23.478) 34.731 13.977 ( 4.904 -4.117 1.590) 6.598 14.190 ( 11.662 -9.665 7.197) 16.769 14.736 ( -0.588 -10.633 38.551) 39.995 15.525 ( 0.890 -10.690 8.471) 13.668 16.018 ( -15.259 -21.145 -4.947) 26.541 20.328 ( 6.209 5.354 -20.554) 22.129 21.011 ( -10.257 11.148 -20.547) 25.528 ======================= Grid point 874 (162/189) ======================= q-point: ( 0.45 0.18 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 10.945 -7.415 8.560) 15.750 2.555 ( -18.240 -14.072 -3.174) 23.255 4.737 ( 38.147 41.173 -40.421) 69.169 5.443 ( -30.740 28.858 -24.093) 48.562 6.793 ( -4.030 11.970 -29.880) 32.439 6.953 ( -18.919 0.212 -26.232) 32.344 8.639 ( 2.154 -14.626 3.591) 15.214 8.716 ( -5.613 -12.788 1.463) 14.043 11.574 ( 14.661 15.880 12.056) 24.748 11.853 ( -13.314 18.653 13.296) 26.495 13.829 ( 13.049 -8.148 14.057) 20.840 13.991 ( -3.497 -2.852 4.836) 6.614 14.469 ( 14.137 -16.123 20.272) 29.509 14.676 ( -6.199 -16.369 32.616) 37.015 15.556 ( 3.871 -20.551 3.535) 21.209 15.724 ( -12.976 -24.991 -2.052) 28.233 20.515 ( 12.072 11.178 -20.794) 26.515 20.773 ( -13.244 12.902 -20.656) 27.722 ======================= Grid point 883 (163/189) ======================= q-point: ( 0.27 0.27 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -0.976 -0.976 31.664) 31.694 3.031 ( -22.735 -22.735 -10.759) 33.905 4.044 ( 32.599 32.599 -47.982) 66.541 6.007 ( -11.529 -11.529 3.853) 16.753 7.699 ( -23.757 -23.757 -0.313) 33.599 7.869 ( 3.831 3.831 -35.792) 36.200 8.465 ( -6.653 -6.653 -15.063) 17.759 8.888 ( -9.002 -9.002 -18.819) 22.721 11.265 ( 14.416 14.416 13.840) 24.642 12.512 ( 8.389 8.389 18.071) 21.617 12.923 ( 0.677 0.677 31.833) 31.847 13.768 ( 0.787 0.787 4.957) 5.081 14.043 ( 0.688 0.688 -5.036) 5.129 14.626 ( -6.603 -6.603 39.691) 40.775 15.421 ( -5.218 -5.218 11.111) 13.338 15.955 ( -19.528 -19.528 -5.534) 28.166 20.319 ( 5.785 5.785 -19.581) 21.221 21.238 ( 0.420 0.420 -19.787) 19.796 ======================= Grid point 884 (164/189) ======================= q-point: ( 0.36 0.27 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 1.941 -3.831 30.946) 31.243 2.604 ( -18.682 -17.533 -1.814) 25.685 4.798 ( 39.612 41.780 -38.123) 69.051 5.817 ( -7.156 -7.757 -1.538) 10.665 7.215 ( -21.019 -7.995 -16.074) 27.642 7.782 ( -14.097 21.813 -41.290) 48.779 8.364 ( -3.000 -9.423 -9.936) 14.018 8.677 ( -11.610 -7.121 -15.073) 20.315 11.577 ( 16.710 16.280 18.323) 29.664 12.467 ( -9.470 17.689 21.928) 29.722 13.169 ( 20.200 -15.493 27.788) 37.686 13.868 ( 8.105 -5.487 4.012) 10.578 14.077 ( 2.447 -2.182 -2.457) 4.097 14.464 ( -9.211 -15.816 36.525) 40.854 15.265 ( -9.832 -16.645 10.661) 22.077 15.556 ( -19.765 -23.708 -4.400) 31.178 20.498 ( 11.711 11.113 -19.071) 24.987 21.179 ( -6.187 5.556 -19.016) 20.755 ======================= Grid point 885 (165/189) ======================= q-point: ( 0.45 0.27 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 6.499 -7.275 24.637) 26.498 2.302 ( -12.051 -11.545 12.938) 21.116 5.464 ( 23.804 26.762 -19.786) 40.918 5.712 ( -5.245 1.106 -5.771) 7.876 7.008 ( 3.722 14.720 -38.815) 41.679 7.352 ( -25.507 34.757 -50.741) 66.583 8.366 ( 3.049 -12.183 -5.001) 13.517 8.476 ( -8.009 -10.789 -6.669) 15.001 11.910 ( 16.626 17.532 20.887) 31.938 12.222 ( -14.566 18.057 22.115) 32.051 13.601 ( 21.433 -15.213 22.114) 34.349 13.925 ( -8.096 -3.931 4.823) 10.211 14.161 ( 7.532 -14.927 15.840) 23.031 14.301 ( -6.531 -18.642 22.846) 30.201 15.111 ( -2.863 -24.810 5.448) 25.562 15.219 ( -12.952 -24.241 -1.791) 27.542 20.754 ( 13.444 12.193 -18.577) 25.972 21.003 ( -11.245 9.862 -18.539) 23.820 ======================= Grid point 895 (166/189) ======================= q-point: ( 0.36 0.36 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -1.413 -1.413 36.995) 37.049 2.305 ( -12.704 -12.704 14.061) 22.815 5.504 ( 24.563 24.563 -18.187) 39.211 5.682 ( -4.781 -4.781 -4.541) 8.145 7.147 ( 6.544 6.544 -38.521) 39.617 8.000 ( 2.388 2.388 -23.256) 23.500 8.242 ( -4.886 -4.886 -12.625) 14.392 8.572 ( -6.162 -6.162 -35.664) 36.713 11.911 ( 17.217 17.217 25.117) 34.982 12.734 ( 3.014 3.014 24.850) 25.213 12.959 ( 1.142 1.142 31.925) 31.966 13.820 ( 1.442 1.442 8.749) 8.983 14.081 ( 1.257 1.257 -8.856) 9.033 14.127 ( -17.652 -17.652 31.788) 40.419 14.875 ( -20.279 -20.279 9.645) 30.258 15.132 ( -19.417 -19.417 -2.116) 27.541 20.739 ( 12.638 12.638 -17.562) 25.057 21.226 ( -0.814 -0.814 -17.617) 17.655 ======================= Grid point 896 (167/189) ======================= q-point: ( 0.45 0.36 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 2.907 -4.981 36.325) 36.780 2.102 ( -7.865 -8.551 28.137) 30.441 5.651 ( 1.513 -4.512 -5.312) 7.132 5.700 ( -0.802 0.214 -4.643) 4.716 7.533 ( 27.420 34.380 -55.104) 70.501 7.951 ( -10.043 18.252 -34.494) 40.297 8.178 ( 1.013 -6.779 -9.257) 11.518 8.344 ( -14.649 0.808 -28.687) 32.221 12.248 ( 16.598 16.398 28.659) 36.956 12.554 ( -13.950 15.418 28.709) 35.447 13.256 ( 21.270 -18.198 30.528) 41.419 13.700 ( -21.941 -21.576 33.833) 45.734 13.945 ( 7.968 -2.218 1.176) 8.354 14.096 ( -3.877 -2.694 -3.444) 5.844 14.616 ( -2.009 -23.472 5.034) 24.090 14.781 ( -15.241 -20.433 -0.511) 25.496 20.975 ( 10.824 9.858 -16.686) 22.198 21.151 ( -6.599 4.906 -16.733) 18.644 ======================= Grid point 907 (168/189) ======================= q-point: ( 0.45 0.45 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -0.712 -0.712 41.850) 41.862 1.972 ( -4.317 -4.317 38.878) 39.354 5.593 ( -0.535 -0.535 -6.788) 6.831 5.634 ( -4.122 -4.122 -5.550) 8.049 8.047 ( 0.289 0.289 -8.093) 8.103 8.078 ( -2.756 -2.756 -6.719) 7.767 8.169 ( 24.765 24.765 -60.096) 69.557 8.439 ( -1.025 -1.025 -58.338) 58.356 12.557 ( 14.948 14.948 32.925) 39.127 12.788 ( 0.324 0.324 29.091) 29.095 12.981 ( -0.561 -0.561 38.923) 38.931 13.264 ( -20.381 -20.381 37.326) 47.159 13.984 ( 5.964 5.964 -1.907) 8.648 14.127 ( 0.777 0.777 -11.262) 11.316 14.250 ( -8.392 -8.392 7.662) 14.126 14.419 ( -15.647 -15.647 -0.966) 22.149 21.131 ( 5.688 5.688 -15.638) 17.586 21.194 ( -0.552 -0.552 -15.670) 15.689 ======================= Grid point 968 (169/189) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 0.000 0.000 13.361) 13.361 2.476 ( 0.000 0.000 13.361) 13.361 6.957 ( 0.000 0.000 -17.710) 17.710 6.957 ( -0.000 0.000 -17.710) 17.710 8.107 ( 0.000 0.000 42.825) 42.825 8.947 ( 0.000 0.000 -40.951) 40.951 9.395 ( -0.000 0.000 2.575) 2.575 9.395 ( 0.000 0.000 2.575) 2.575 11.332 ( -0.000 -0.000 2.439) 2.439 11.332 ( 0.000 0.000 2.439) 2.439 13.116 ( 0.000 0.000 27.206) 27.206 13.426 ( 0.000 0.000 -3.120) 3.120 13.961 ( 0.000 0.000 -0.127) 0.127 13.961 ( 0.000 0.000 -0.127) 0.127 15.876 ( 0.000 0.000 24.412) 24.412 16.271 ( -0.000 -0.000 -14.885) 14.885 20.752 ( 0.000 0.000 -4.153) 4.153 20.823 ( 0.000 0.000 -11.291) 11.291 ======================= Grid point 969 (170/189) ======================= q-point: ( 0.09 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 0.058 0.000 14.673) 14.673 2.515 ( 3.809 0.000 11.276) 11.902 6.674 ( -27.810 0.000 -17.208) 32.703 6.695 ( -25.725 0.000 -19.051) 32.011 7.974 ( -13.049 0.000 40.135) 42.203 8.760 ( -17.881 0.000 -37.308) 41.372 9.391 ( -0.390 0.000 2.803) 2.830 9.398 ( -0.097 0.000 1.183) 1.187 11.311 ( -1.904 0.000 5.206) 5.543 11.363 ( 2.608 0.000 0.018) 2.608 13.274 ( 14.589 0.000 24.997) 28.943 13.570 ( 13.007 0.000 -4.093) 13.636 13.988 ( 3.673 0.000 1.548) 3.986 14.001 ( 4.538 0.000 -0.029) 4.538 15.897 ( 2.028 0.000 23.997) 24.083 16.285 ( 1.296 0.000 -14.623) 14.681 20.704 ( -4.840 0.000 -4.321) 6.489 20.773 ( -5.067 0.000 -11.268) 12.355 ======================= Grid point 970 (171/189) ======================= q-point: ( 0.18 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -1.342 0.000 18.518) 18.567 2.619 ( 6.447 0.000 5.174) 8.266 5.908 ( -48.232 0.000 -16.241) 50.893 5.990 ( -43.983 0.000 -23.189) 49.722 7.623 ( -21.408 0.000 33.114) 39.432 8.291 ( -28.326 0.000 -32.434) 43.062 9.378 ( -1.042 0.000 3.598) 3.745 9.384 ( -1.250 0.000 1.653) 2.072 11.268 ( -2.123 0.000 9.332) 9.571 11.409 ( 1.538 0.000 -4.430) 4.690 13.602 ( 15.925 0.000 18.060) 24.079 13.815 ( 8.942 0.000 -4.758) 10.129 14.181 ( 14.863 0.000 3.318) 15.229 14.195 ( 19.032 0.000 4.046) 19.457 15.948 ( 2.891 0.000 22.638) 22.822 16.312 ( 1.149 0.000 -13.692) 13.740 20.565 ( -9.076 0.000 -4.885) 10.307 20.627 ( -9.534 0.000 -11.235) 14.735 ======================= Grid point 971 (172/189) ======================= q-point: ( 0.27 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( -5.652 0.000 23.713) 24.377 2.758 ( 7.260 0.000 -5.412) 9.055 4.830 ( -59.125 0.000 -14.652) 60.914 5.033 ( -50.615 0.000 -30.176) 58.928 7.177 ( -22.380 0.000 23.376) 32.363 7.691 ( -31.029 0.000 -27.092) 41.192 9.350 ( -1.666 0.000 5.008) 5.278 9.352 ( -1.881 0.000 3.624) 4.083 11.234 ( -1.173 0.000 10.121) 10.188 11.413 ( -1.188 0.000 -7.084) 7.183 13.852 ( 9.856 0.000 9.117) 13.426 13.952 ( 6.098 0.000 -1.965) 6.407 14.581 ( 23.690 0.000 9.764) 25.623 14.657 ( 24.913 0.000 3.833) 25.206 16.008 ( 3.161 0.000 19.800) 20.050 16.322 ( -0.235 0.000 -11.656) 11.658 20.357 ( -11.526 0.000 -5.973) 12.982 20.408 ( -12.233 0.000 -11.253) 16.622 ======================= Grid point 972 (173/189) ======================= q-point: ( 0.36 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( -11.906 0.000 21.965) 24.984 2.877 ( 2.361 0.000 -28.734) 28.831 3.665 ( -53.982 0.000 -3.072) 54.070 4.099 ( -40.801 0.000 -35.627) 54.166 6.791 ( -15.375 0.000 12.091) 19.560 7.118 ( -25.657 0.000 -19.947) 32.499 9.315 ( -1.671 0.000 5.702) 5.942 9.316 ( -1.628 0.000 6.553) 6.752 11.227 ( 0.484 0.000 7.110) 7.127 11.369 ( -2.944 0.000 -6.485) 7.122 14.013 ( 6.619 0.000 5.153) 8.389 14.063 ( 4.824 0.000 -0.230) 4.829 15.033 ( 20.258 0.000 12.084) 23.589 15.105 ( 18.870 0.000 5.802) 19.742 16.077 ( 4.005 0.000 14.491) 15.034 16.301 ( -1.861 0.000 -7.869) 8.086 20.134 ( -10.277 0.000 -7.631) 12.800 20.168 ( -11.257 0.000 -11.249) 15.915 ======================= Grid point 973 (174/189) ======================= q-point: ( 0.45 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 1.529 0.000 -5.248) 5.466 2.461 ( -36.302 0.000 -39.819) 53.883 3.223 ( 6.096 0.000 -0.579) 6.123 3.492 ( -20.935 0.000 -25.542) 33.025 6.611 ( -2.085 0.000 0.384) 2.120 6.723 ( -13.350 0.000 -10.617) 17.057 9.291 ( -0.646 0.000 7.120) 7.149 9.292 ( -0.702 0.000 7.422) 7.455 11.253 ( 2.132 0.000 2.055) 2.962 11.307 ( -3.127 0.000 -3.026) 4.352 14.110 ( 3.015 0.000 3.137) 4.351 14.127 ( 1.338 0.000 1.366) 1.912 15.328 ( 8.712 0.000 11.769) 14.643 15.357 ( 5.930 0.000 9.276) 11.010 16.166 ( 4.722 0.000 6.481) 8.019 16.249 ( -3.459 0.000 -1.721) 3.863 19.985 ( -3.921 0.000 -9.514) 10.290 19.997 ( -5.128 0.000 -10.826) 11.979 ======================= Grid point 980 (175/189) ======================= q-point: ( 0.09 0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 1.209 1.209 14.243) 14.346 2.530 ( 2.567 2.567 10.693) 11.292 5.979 ( -44.258 -44.258 -19.133) 65.449 6.939 ( -0.870 -0.870 -17.429) 17.473 7.816 ( -14.930 -14.930 32.394) 38.667 8.690 ( -8.553 -8.553 -31.360) 33.612 9.353 ( -3.274 -3.274 0.133) 4.632 9.361 ( -3.771 -3.771 4.672) 7.090 11.048 ( -10.333 -10.333 1.851) 14.729 11.661 ( 14.104 14.104 3.264) 20.211 13.302 ( 5.031 5.031 21.632) 22.772 13.654 ( 5.536 5.536 -4.054) 8.816 13.971 ( 0.412 0.412 -0.357) 0.683 14.168 ( 15.524 15.524 4.749) 22.462 15.885 ( -0.924 -0.924 21.603) 21.642 16.309 ( 1.894 1.894 -12.474) 12.759 20.569 ( -9.860 -9.860 -6.852) 15.537 20.821 ( 1.140 1.140 -8.870) 9.015 ======================= Grid point 981 (176/189) ======================= q-point: ( 0.18 0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( -1.231 2.973 16.931) 17.234 2.626 ( 6.463 0.877 4.757) 8.073 4.999 ( -53.158 -50.807 -21.066) 76.491 6.648 ( -27.690 24.996 -16.620) 40.838 7.439 ( -21.883 -15.749 19.522) 33.287 8.368 ( -24.011 5.522 -22.143) 33.126 9.269 ( -4.358 -11.261 4.144) 12.767 9.286 ( -3.694 -10.352 1.201) 11.057 10.951 ( 0.138 -10.681 1.479) 10.784 11.858 ( 5.359 24.642 3.540) 25.466 13.501 ( 13.958 -7.363 19.232) 24.878 13.766 ( 6.898 -3.953 -5.850) 9.871 14.014 ( 4.687 -3.745 -0.115) 6.001 14.575 ( 23.534 22.158 7.966) 33.291 15.872 ( -0.285 -6.316 17.742) 18.835 16.337 ( 0.495 1.187 -9.315) 9.403 20.351 ( -11.682 -12.406 -7.521) 18.626 20.791 ( -4.330 7.470 -8.685) 12.246 ======================= Grid point 982 (177/189) ======================= q-point: ( 0.27 0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -5.408 3.564 20.177) 21.191 2.770 ( 7.710 1.432 -7.334) 10.737 3.960 ( -49.146 -44.395 -20.844) 69.431 5.900 ( -46.216 43.887 -18.707) 66.422 7.000 ( -21.185 -14.347 9.660) 27.349 7.794 ( -32.082 7.635 -16.160) 36.725 9.192 ( -3.515 -14.149 4.457) 15.245 9.215 ( -3.380 -15.368 2.239) 15.893 11.023 ( 6.340 -3.421 1.682) 7.397 11.875 ( -3.192 28.506 2.858) 28.826 13.763 ( 11.149 -8.186 11.369) 17.904 13.929 ( 7.828 -3.348 -2.078) 8.764 14.228 ( 18.673 -16.265 2.525) 24.892 15.024 ( 20.228 18.143 9.893) 28.917 15.878 ( 0.937 -10.880 13.875) 17.656 16.318 ( -2.515 -2.373 -6.701) 7.540 20.130 ( -9.983 -10.534 -8.285) 16.711 20.652 ( -9.493 12.444 -8.895) 18.002 ======================= Grid point 983 (178/189) ======================= q-point: ( 0.36 0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -8.792 6.956 11.818) 16.290 2.876 ( -2.892 -1.308 -34.574) 34.720 3.227 ( -16.965 -15.444 3.515) 23.210 4.900 ( -52.617 52.002 -24.129) 77.814 6.652 ( -12.810 -11.479 2.492) 17.380 7.177 ( -28.693 3.634 -12.075) 31.342 9.133 ( -2.358 -15.152 4.891) 16.096 9.154 ( -2.751 -17.240 3.877) 17.883 11.179 ( 9.088 5.621 1.718) 10.823 11.757 ( -8.136 26.520 1.986) 27.811 13.950 ( 7.955 -5.673 5.081) 11.013 14.049 ( 4.547 -2.073 0.097) 4.998 14.686 ( 24.921 -20.679 6.895) 33.109 15.324 ( 9.231 7.938 11.753) 16.922 15.913 ( 2.715 -14.029 9.015) 16.895 16.238 ( -5.458 -8.215 -3.782) 10.564 19.988 ( -3.640 -3.496 -9.215) 10.507 20.429 ( -12.617 14.837 -9.288) 21.578 ======================= Grid point 984 (179/189) ======================= q-point: ( 0.45 0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 9.592 17.888 -2.530) 20.455 2.581 ( -18.768 6.467 -11.224) 22.804 3.343 ( 19.220 16.411 -14.439) 29.107 3.938 ( -41.359 41.722 -27.612) 64.913 6.532 ( 1.336 -7.028 -3.242) 7.854 6.715 ( -16.944 -1.695 -7.979) 18.805 9.103 ( -0.554 -16.277 5.212) 17.100 9.112 ( -1.374 -17.121 4.928) 17.869 11.372 ( 10.174 14.101 1.569) 17.458 11.573 ( -10.033 21.265 1.556) 23.564 14.071 ( 4.049 -3.663 2.771) 6.123 14.104 ( 0.733 -2.524 1.293) 2.929 15.131 ( 18.471 -14.736 9.668) 25.530 15.369 ( -4.930 -3.849 11.864) 13.412 15.988 ( 5.037 -16.086 4.034) 17.332 16.111 ( -6.949 -14.345 -0.174) 15.940 20.004 ( 5.356 6.153 -9.790) 12.743 20.181 ( -11.642 13.071 -9.706) 20.015 ======================= Grid point 992 (180/189) ======================= q-point: ( 0.18 0.18 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 1.222 1.222 16.276) 16.367 2.678 ( 5.478 5.478 -1.679) 7.927 4.011 ( -46.978 -46.978 -21.133) 69.717 6.822 ( -10.050 -10.050 5.528) 15.250 7.144 ( -11.054 -11.054 -13.756) 20.824 8.410 ( -5.926 -5.926 -14.278) 16.556 8.842 ( -23.372 -23.372 5.556) 33.517 9.128 ( -7.810 -7.810 -0.542) 11.058 10.925 ( 6.490 6.490 1.446) 9.291 12.265 ( 15.073 15.073 5.316) 21.969 13.425 ( 1.380 1.380 20.246) 20.340 13.714 ( 0.049 0.049 -7.380) 7.381 13.980 ( -0.154 -0.154 -1.149) 1.170 15.001 ( 19.454 19.454 11.237) 29.718 15.744 ( -5.912 -5.912 12.036) 14.655 16.316 ( -3.785 -3.785 -5.486) 7.665 20.125 ( -9.754 -9.754 -7.864) 15.878 20.884 ( 1.726 1.726 -8.643) 8.981 ======================= Grid point 993 (181/189) ======================= q-point: ( 0.27 0.18 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -2.803 4.963 16.021) 17.005 2.838 ( 8.524 5.837 -21.602) 23.945 3.256 ( -24.840 -23.628 -8.443) 35.307 6.443 ( -23.800 -1.738 12.726) 27.044 6.853 ( -20.833 11.532 -28.966) 37.497 7.920 ( -36.507 3.542 -6.696) 37.284 8.654 ( -0.664 -33.139 0.590) 33.151 8.978 ( -7.191 -11.505 -0.326) 13.571 11.137 ( 13.674 12.772 2.800) 18.920 12.413 ( -0.105 24.782 6.177) 25.540 13.565 ( 11.461 -10.307 17.177) 23.079 13.810 ( 9.525 -7.079 -5.370) 13.026 14.019 ( 5.185 -5.742 -1.472) 7.875 15.292 ( 8.952 7.474 16.301) 20.043 15.655 ( -2.925 -10.051 5.380) 11.770 16.183 ( -9.577 -11.507 -3.391) 15.350 19.993 ( -3.025 -2.801 -8.330) 9.294 20.854 ( -4.710 7.573 -8.682) 12.447 ======================= Grid point 994 (182/189) ======================= q-point: ( 0.36 0.18 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( -0.377 9.765 12.407) 15.793 2.778 ( -8.458 -6.056 -10.002) 14.431 3.320 ( 24.294 24.713 -16.006) 38.172 5.847 ( -39.124 35.101 -2.737) 52.633 6.453 ( -14.167 -1.609 -20.939) 25.333 7.198 ( -34.087 -2.704 -6.242) 34.759 8.663 ( 1.009 -26.598 1.039) 26.637 8.849 ( -5.793 -15.014 0.468) 16.099 11.433 ( 15.822 18.079 3.975) 24.351 12.299 ( -10.176 27.218 6.082) 29.688 13.801 ( 11.046 -9.321 7.736) 16.393 13.975 ( 5.065 -5.331 -0.813) 7.398 14.287 ( 22.183 -18.452 2.882) 28.998 15.349 ( -2.446 -6.715 19.801) 21.051 15.617 ( -1.734 -13.781 -0.150) 13.891 15.952 ( -13.187 -20.257 -1.658) 24.228 20.020 ( 5.756 6.407 -8.733) 12.266 20.703 ( -10.311 12.241 -8.723) 18.228 ======================= Grid point 995 (183/189) ======================= q-point: ( 0.45 0.18 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 4.868 7.577 13.442) 16.180 2.646 ( -5.648 0.871 8.077) 9.894 3.997 ( 42.961 48.103 -26.348) 69.669 4.939 ( -49.683 54.103 -20.047) 76.141 6.365 ( 4.950 -8.762 -10.554) 14.583 6.635 ( -21.824 -6.661 -7.313) 23.961 8.693 ( 2.129 -22.141 1.512) 22.294 8.752 ( -3.918 -18.458 1.229) 18.909 11.749 ( 15.859 22.421 4.831) 27.884 12.050 ( -14.333 25.625 5.507) 29.873 13.973 ( 5.919 -6.171 2.585) 8.933 14.028 ( 0.244 -5.037 0.314) 5.053 14.777 ( 24.906 -20.373 8.576) 33.300 15.189 ( -14.854 -14.343 15.078) 25.567 15.599 ( 1.458 -21.863 0.431) 21.916 15.709 ( -9.738 -24.978 0.360) 26.812 20.203 ( 12.090 12.922 -8.842) 19.782 20.463 ( -13.370 14.543 -8.784) 21.620 ======================= Grid point 1004 (184/189) ======================= q-point: ( 0.27 0.27 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 0.350 0.350 17.894) 17.901 2.794 ( -7.833 -7.833 -11.136) 15.707 3.334 ( 28.531 28.531 -17.629) 44.032 6.180 ( -15.389 -15.389 12.322) 25.009 7.086 ( 2.481 2.481 -33.052) 33.238 7.711 ( -30.826 -30.826 0.729) 43.600 8.202 ( -4.596 -4.596 -6.910) 9.487 8.760 ( -10.471 -10.471 -1.308) 14.865 11.457 ( 18.429 18.429 5.044) 26.546 12.795 ( 11.364 11.364 8.374) 18.121 13.438 ( -0.259 -0.259 18.833) 18.837 13.737 ( 1.331 1.331 -6.764) 7.021 13.952 ( -1.216 -1.216 -3.107) 3.552 15.273 ( -7.727 -7.727 22.887) 25.362 15.522 ( -5.110 -5.110 -2.311) 7.588 15.877 ( -18.664 -18.664 -2.044) 26.473 20.027 ( 6.076 6.076 -8.223) 11.893 20.940 ( 1.000 1.000 -8.411) 8.529 ======================= Grid point 1005 (185/189) ======================= q-point: ( 0.36 0.27 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 0.173 1.276 17.839) 17.885 2.692 ( -3.199 -2.819 7.464) 8.596 4.100 ( 46.045 49.768 -24.794) 72.192 5.940 ( -8.251 -10.435 12.790) 18.454 6.881 ( -22.169 28.409 -37.294) 51.859 7.018 ( -34.148 -16.252 -4.880) 38.132 8.222 ( 3.193 -15.686 -3.330) 16.350 8.568 ( -8.802 -13.098 -1.345) 15.838 11.837 ( 19.542 21.837 6.968) 30.121 12.803 ( -8.542 23.122 9.870) 26.552 13.593 ( 13.336 -10.980 13.058) 21.654 13.855 ( 7.024 -5.775 -2.691) 9.483 14.005 ( 9.521 -9.542 -3.214) 13.857 15.087 ( -10.327 -16.902 22.508) 29.982 15.367 ( -10.589 -13.904 -2.365) 17.637 15.481 ( -20.211 -25.788 -2.106) 32.832 20.214 ( 12.142 12.380 -7.990) 19.093 20.893 ( -5.670 6.683 -8.099) 11.933 ======================= Grid point 1006 (186/189) ======================= q-point: ( 0.45 0.27 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 1.548 0.321 17.202) 17.274 2.641 ( -2.231 -1.009 14.518) 14.723 5.054 ( 47.594 53.750 -16.416) 73.646 5.776 ( -17.157 16.267 14.146) 27.551 6.368 ( -17.758 19.851 -41.645) 49.434 6.466 ( -20.513 -7.466 -14.147) 26.012 8.301 ( 4.802 -16.461 -1.549) 17.217 8.414 ( -6.732 -15.186 -1.124) 16.649 12.215 ( 18.393 24.016 8.413) 31.399 12.553 ( -15.503 24.684 9.436) 30.638 13.833 ( 8.863 -7.905 3.468) 12.372 13.917 ( -0.110 -5.672 -1.686) 5.919 14.362 ( 23.328 -20.543 6.784) 31.816 14.815 ( -19.573 -22.666 18.718) 35.316 15.157 ( -6.858 -23.145 -4.576) 24.569 15.181 ( -8.195 -26.567 1.440) 27.839 20.476 ( 13.620 13.829 -7.821) 20.927 20.725 ( -11.014 11.386 -7.865) 17.686 ======================= Grid point 1016 (187/189) ======================= q-point: ( 0.36 0.36 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.222 -0.222 18.312) 18.315 2.649 ( -1.867 -1.867 14.345) 14.586 5.127 ( 50.483 50.483 -15.020) 72.956 5.760 ( -5.809 -5.809 9.677) 12.694 6.613 ( -21.053 -21.053 -13.315) 32.615 7.220 ( 3.755 3.755 -34.974) 35.375 8.052 ( -2.924 -2.924 -3.844) 5.646 8.336 ( -10.307 -10.307 -2.359) 14.765 12.272 ( 21.770 21.770 9.909) 32.343 13.146 ( 6.306 6.306 13.738) 16.379 13.442 ( 0.976 0.976 14.993) 15.056 13.810 ( 1.998 1.998 -3.913) 4.827 13.899 ( -1.220 -1.220 -7.578) 7.771 14.734 ( -18.968 -18.968 23.375) 35.580 14.970 ( -22.219 -22.219 0.553) 31.428 15.059 ( -18.255 -18.255 -6.431) 26.605 20.477 ( 13.552 13.552 -7.356) 20.528 20.961 ( 0.095 0.095 -7.520) 7.521 ======================= Grid point 1017 (188/189) ======================= q-point: ( 0.45 0.36 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 1029 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 0.713 -0.946 18.103) 18.141 2.615 ( -1.575 -1.514 17.128) 17.266 5.739 ( 4.593 -5.364 11.841) 13.786 5.819 ( 6.680 8.849 18.741) 21.775 6.480 ( 19.426 23.673 -46.073) 55.322 7.018 ( -22.948 29.238 -38.840) 53.759 8.060 ( 3.137 -7.990 -2.623) 8.976 8.163 ( -7.114 -10.141 -2.329) 12.604 12.680 ( 19.003 22.616 12.584) 32.108 13.009 ( -13.849 20.874 14.396) 28.892 13.664 ( 13.946 -8.998 8.331) 18.570 13.829 ( -2.212 -2.448 -4.988) 5.981 14.018 ( 12.279 -12.974 0.827) 17.883 14.338 ( -19.672 -24.377 19.394) 36.843 14.663 ( -7.226 -23.452 0.275) 24.541 14.728 ( -12.770 -21.274 -5.214) 25.354 20.725 ( 11.080 10.960 -7.051) 17.106 20.899 ( -6.181 6.005 -7.127) 11.183 ======================= Grid point 1028 (189/189) ======================= q-point: ( 0.45 0.45 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 Number of triplets: 564 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -0.145 -0.145 18.335) 18.337 2.588 ( -1.035 -1.035 18.121) 18.180 5.662 ( -0.362 -0.362 10.247) 10.260 5.737 ( -7.282 -7.282 13.077) 16.646 7.088 ( 26.140 26.140 -40.395) 54.757 7.342 ( 1.908 1.908 -37.243) 37.341 7.974 ( -0.997 -0.997 -2.405) 2.787 8.014 ( -4.906 -4.906 -2.448) 7.358 13.086 ( 17.552 17.552 17.738) 30.509 13.299 ( 1.679 1.679 19.635) 19.778 13.551 ( 4.514 4.514 14.633) 15.964 13.801 ( -8.837 -8.837 5.405) 13.616 13.870 ( -0.251 -0.251 -12.915) 12.920 13.934 ( -10.328 -10.328 9.735) 17.553 14.303 ( -10.293 -10.293 -0.600) 14.569 14.360 ( -14.158 -14.158 -5.664) 20.809 20.896 ( 6.041 6.041 -6.663) 10.834 20.958 ( -0.117 -0.117 -6.698) 6.700 =================== 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 3/37026 10.0 66.580 66.580 97.391 -0.000 0.000 0.000 3/37026 20.0 25.893 25.893 27.628 0.000 0.000 0.000 3/37026 30.0 16.668 16.668 14.576 0.000 0.000 0.000 3/37026 40.0 11.099 11.099 9.680 0.000 0.000 0.000 3/37026 50.0 8.185 8.185 7.526 0.000 0.000 0.000 3/37026 60.0 6.570 6.570 6.475 0.000 0.000 0.000 3/37026 70.0 5.587 5.587 5.895 0.000 0.000 0.000 3/37026 80.0 4.928 4.928 5.521 0.000 0.000 0.000 3/37026 90.0 4.448 4.448 5.239 0.000 0.000 0.000 3/37026 100.0 4.075 4.075 5.001 0.000 0.000 0.000 3/37026 110.0 3.771 3.771 4.785 0.000 0.000 0.000 3/37026 120.0 3.515 3.515 4.583 0.000 0.000 0.000 3/37026 130.0 3.294 3.294 4.394 0.000 0.000 0.000 3/37026 140.0 3.100 3.100 4.215 0.000 0.000 0.000 3/37026 150.0 2.928 2.928 4.046 0.000 0.000 0.000 3/37026 160.0 2.775 2.775 3.887 0.000 0.000 0.000 3/37026 170.0 2.636 2.636 3.737 0.000 0.000 0.000 3/37026 180.0 2.511 2.511 3.597 0.000 0.000 0.000 3/37026 190.0 2.396 2.396 3.465 0.000 0.000 0.000 3/37026 200.0 2.292 2.292 3.341 0.000 0.000 0.000 3/37026 210.0 2.196 2.196 3.225 0.000 0.000 0.000 3/37026 220.0 2.107 2.107 3.116 0.000 0.000 0.000 3/37026 230.0 2.026 2.026 3.013 0.000 0.000 0.000 3/37026 240.0 1.950 1.950 2.916 0.000 0.000 0.000 3/37026 250.0 1.879 1.879 2.825 0.000 0.000 0.000 3/37026 260.0 1.814 1.814 2.740 0.000 0.000 0.000 3/37026 270.0 1.752 1.752 2.658 0.000 0.000 0.000 3/37026 280.0 1.695 1.695 2.582 0.000 0.000 0.000 3/37026 290.0 1.641 1.641 2.509 0.000 0.000 0.000 3/37026 300.0 1.591 1.591 2.440 0.000 0.000 0.000 3/37026 310.0 1.543 1.543 2.375 0.000 0.000 0.000 3/37026 320.0 1.498 1.498 2.313 0.000 0.000 0.000 3/37026 330.0 1.456 1.456 2.254 0.000 0.000 0.000 3/37026 340.0 1.416 1.416 2.197 0.000 0.000 0.000 3/37026 350.0 1.377 1.377 2.144 0.000 0.000 0.000 3/37026 360.0 1.341 1.341 2.093 0.000 0.000 0.000 3/37026 370.0 1.307 1.307 2.044 0.000 0.000 0.000 3/37026 380.0 1.275 1.275 1.997 0.000 0.000 0.000 3/37026 390.0 1.244 1.244 1.952 0.000 0.000 0.000 3/37026 400.0 1.214 1.214 1.909 0.000 0.000 0.000 3/37026 410.0 1.186 1.186 1.868 0.000 0.000 0.000 3/37026 420.0 1.159 1.159 1.829 0.000 0.000 0.000 3/37026 430.0 1.133 1.133 1.791 0.000 0.000 0.000 3/37026 440.0 1.108 1.108 1.754 0.000 0.000 0.000 3/37026 450.0 1.085 1.085 1.719 0.000 0.000 0.000 3/37026 460.0 1.062 1.062 1.686 0.000 0.000 0.000 3/37026 470.0 1.040 1.040 1.653 0.000 0.000 0.000 3/37026 480.0 1.019 1.019 1.622 0.000 0.000 0.000 3/37026 490.0 0.999 0.999 1.592 0.000 0.000 0.000 3/37026 500.0 0.980 0.980 1.563 0.000 0.000 0.000 3/37026 510.0 0.961 0.961 1.535 0.000 0.000 0.000 3/37026 520.0 0.943 0.943 1.508 0.000 0.000 0.000 3/37026 530.0 0.926 0.926 1.481 0.000 0.000 0.000 3/37026 540.0 0.910 0.910 1.456 0.000 0.000 0.000 3/37026 550.0 0.893 0.893 1.432 0.000 0.000 0.000 3/37026 560.0 0.878 0.878 1.408 0.000 0.000 0.000 3/37026 570.0 0.863 0.863 1.385 0.000 0.000 0.000 3/37026 580.0 0.848 0.848 1.363 0.000 0.000 0.000 3/37026 590.0 0.834 0.834 1.341 0.000 0.000 0.000 3/37026 600.0 0.821 0.821 1.320 0.000 0.000 0.000 3/37026 610.0 0.808 0.808 1.300 0.000 0.000 0.000 3/37026 620.0 0.795 0.795 1.280 0.000 0.000 0.000 3/37026 630.0 0.783 0.783 1.261 0.000 0.000 0.000 3/37026 640.0 0.771 0.771 1.242 0.000 0.000 0.000 3/37026 650.0 0.759 0.759 1.224 0.000 0.000 0.000 3/37026 660.0 0.748 0.748 1.207 0.000 0.000 0.000 3/37026 670.0 0.737 0.737 1.190 0.000 0.000 0.000 3/37026 680.0 0.726 0.726 1.173 0.000 0.000 0.000 3/37026 690.0 0.716 0.716 1.157 0.000 0.000 0.000 3/37026 700.0 0.706 0.706 1.141 0.000 0.000 0.000 3/37026 710.0 0.696 0.696 1.126 0.000 0.000 0.000 3/37026 720.0 0.687 0.687 1.111 0.000 0.000 0.000 3/37026 730.0 0.677 0.677 1.097 0.000 0.000 0.000 3/37026 740.0 0.668 0.668 1.083 0.000 0.000 0.000 3/37026 750.0 0.660 0.660 1.069 0.000 0.000 0.000 3/37026 760.0 0.651 0.651 1.055 0.000 0.000 0.000 3/37026 770.0 0.643 0.643 1.042 0.000 0.000 0.000 3/37026 780.0 0.635 0.635 1.029 0.000 0.000 0.000 3/37026 790.0 0.627 0.627 1.017 0.000 0.000 0.000 3/37026 800.0 0.619 0.619 1.005 0.000 0.000 0.000 3/37026 810.0 0.611 0.611 0.993 0.000 0.000 0.000 3/37026 820.0 0.604 0.604 0.981 0.000 0.000 0.000 3/37026 830.0 0.597 0.597 0.970 0.000 0.000 0.000 3/37026 840.0 0.590 0.590 0.959 0.000 0.000 0.000 3/37026 850.0 0.583 0.583 0.948 0.000 0.000 0.000 3/37026 860.0 0.576 0.576 0.937 0.000 0.000 0.000 3/37026 870.0 0.570 0.570 0.927 0.000 0.000 0.000 3/37026 880.0 0.563 0.563 0.916 0.000 0.000 0.000 3/37026 890.0 0.557 0.557 0.906 0.000 0.000 0.000 3/37026 900.0 0.551 0.551 0.897 0.000 0.000 0.000 3/37026 910.0 0.545 0.545 0.887 0.000 0.000 0.000 3/37026 920.0 0.539 0.539 0.878 0.000 0.000 0.000 3/37026 930.0 0.534 0.534 0.869 0.000 0.000 0.000 3/37026 940.0 0.528 0.528 0.860 0.000 0.000 0.000 3/37026 950.0 0.522 0.522 0.851 0.000 0.000 0.000 3/37026 960.0 0.517 0.517 0.842 0.000 0.000 0.000 3/37026 970.0 0.512 0.512 0.834 0.000 0.000 0.000 3/37026 980.0 0.507 0.507 0.826 0.000 0.000 0.000 3/37026 990.0 0.501 0.501 0.817 0.000 0.000 0.000 3/37026 1000.0 0.497 0.497 0.809 0.000 0.000 0.000 3/37026 Thermal conductivity related properties were written into "kappa-m111117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:13:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|