----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:09:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.589199040000000 2.589199040000000 3.223400100000000 b 2.589199040000000 -2.589199040000000 3.223400100000000 c 2.589199040000000 2.589199040000000 -3.223400100000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 H 0.22434348903023 0.22434348903023 0.44868697806047 1.008 4 H 0.77565651096977 0.77565651096977 0.55131302193953 1.008 5 H 0.22434348903023 0.77565651096977 0.00000000000000 1.008 6 H 0.77565651096977 0.22434348903023 0.00000000000000 1.008 *7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.178398079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.178398079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.446800200000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 *5 H 0.22434348903023 0.22434348903023 0.00000000000000 1.008 > 3 6 H 0.27565651096977 0.27565651096977 0.50000000000000 1.008 > 4 7 H 0.27565651096977 0.72434348903023 0.50000000000000 1.008 > 5 8 H 0.72434348903023 0.27565651096977 0.50000000000000 1.008 > 6 9 H 0.72434348903023 0.72434348903023 0.50000000000000 1.008 > 3 10 H 0.77565651096977 0.77565651096977 0.00000000000000 1.008 > 4 11 H 0.77565651096977 0.22434348903023 0.00000000000000 1.008 > 5 12 H 0.22434348903023 0.77565651096977 0.00000000000000 1.008 > 6 *13 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 14 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.356796159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.356796159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.893600400000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.37500000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.37500000000000 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.37500000000000 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.37500000000000 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.87500000000000 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.87500000000000 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.87500000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.87500000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.37500000000000 22.990 > 2 10 Na 0.50000000000000 0.25000000000000 0.37500000000000 22.990 > 2 11 Na 0.00000000000000 0.75000000000000 0.37500000000000 22.990 > 2 12 Na 0.50000000000000 0.75000000000000 0.37500000000000 22.990 > 2 13 Na 0.00000000000000 0.25000000000000 0.87500000000000 22.990 > 2 14 Na 0.50000000000000 0.25000000000000 0.87500000000000 22.990 > 2 15 Na 0.00000000000000 0.75000000000000 0.87500000000000 22.990 > 2 16 Na 0.50000000000000 0.75000000000000 0.87500000000000 22.990 > 2 17 Na 0.00000000000000 0.25000000000000 0.12500000000000 22.990 > 1 18 Na 0.50000000000000 0.25000000000000 0.12500000000000 22.990 > 1 19 Na 0.00000000000000 0.75000000000000 0.12500000000000 22.990 > 1 20 Na 0.50000000000000 0.75000000000000 0.12500000000000 22.990 > 1 21 Na 0.00000000000000 0.25000000000000 0.62500000000000 22.990 > 1 22 Na 0.50000000000000 0.25000000000000 0.62500000000000 22.990 > 1 23 Na 0.00000000000000 0.75000000000000 0.62500000000000 22.990 > 1 24 Na 0.50000000000000 0.75000000000000 0.62500000000000 22.990 > 1 25 Na 0.25000000000000 0.00000000000000 0.12500000000000 22.990 > 2 26 Na 0.75000000000000 0.00000000000000 0.12500000000000 22.990 > 2 27 Na 0.25000000000000 0.50000000000000 0.12500000000000 22.990 > 2 28 Na 0.75000000000000 0.50000000000000 0.12500000000000 22.990 > 2 29 Na 0.25000000000000 0.00000000000000 0.62500000000000 22.990 > 2 30 Na 0.75000000000000 0.00000000000000 0.62500000000000 22.990 > 2 31 Na 0.25000000000000 0.50000000000000 0.62500000000000 22.990 > 2 32 Na 0.75000000000000 0.50000000000000 0.62500000000000 22.990 > 2 *33 H 0.11217174451512 0.11217174451512 0.00000000000000 1.008 > 3 34 H 0.61217174451512 0.11217174451512 0.00000000000000 1.008 > 3 35 H 0.11217174451512 0.61217174451512 0.00000000000000 1.008 > 3 36 H 0.61217174451512 0.61217174451512 0.00000000000000 1.008 > 3 37 H 0.11217174451512 0.11217174451512 0.50000000000000 1.008 > 3 38 H 0.61217174451512 0.11217174451512 0.50000000000000 1.008 > 3 39 H 0.11217174451512 0.61217174451512 0.50000000000000 1.008 > 3 40 H 0.61217174451512 0.61217174451512 0.50000000000000 1.008 > 3 41 H 0.13782825548488 0.13782825548488 0.25000000000000 1.008 > 4 42 H 0.63782825548488 0.13782825548488 0.25000000000000 1.008 > 4 43 H 0.13782825548488 0.63782825548488 0.25000000000000 1.008 > 4 44 H 0.63782825548488 0.63782825548488 0.25000000000000 1.008 > 4 45 H 0.13782825548488 0.13782825548488 0.75000000000000 1.008 > 4 46 H 0.63782825548488 0.13782825548488 0.75000000000000 1.008 > 4 47 H 0.13782825548488 0.63782825548488 0.75000000000000 1.008 > 4 48 H 0.63782825548488 0.63782825548488 0.75000000000000 1.008 > 4 49 H 0.13782825548488 0.36217174451512 0.25000000000000 1.008 > 5 50 H 0.63782825548488 0.36217174451512 0.25000000000000 1.008 > 5 51 H 0.13782825548488 0.86217174451512 0.25000000000000 1.008 > 5 52 H 0.63782825548488 0.86217174451512 0.25000000000000 1.008 > 5 53 H 0.13782825548488 0.36217174451512 0.75000000000000 1.008 > 5 54 H 0.63782825548488 0.36217174451512 0.75000000000000 1.008 > 5 55 H 0.13782825548488 0.86217174451512 0.75000000000000 1.008 > 5 56 H 0.63782825548488 0.86217174451512 0.75000000000000 1.008 > 5 57 H 0.36217174451512 0.13782825548488 0.25000000000000 1.008 > 6 58 H 0.86217174451512 0.13782825548488 0.25000000000000 1.008 > 6 59 H 0.36217174451512 0.63782825548488 0.25000000000000 1.008 > 6 60 H 0.86217174451512 0.63782825548488 0.25000000000000 1.008 > 6 61 H 0.36217174451512 0.13782825548488 0.75000000000000 1.008 > 6 62 H 0.86217174451512 0.13782825548488 0.75000000000000 1.008 > 6 63 H 0.36217174451512 0.63782825548488 0.75000000000000 1.008 > 6 64 H 0.86217174451512 0.63782825548488 0.75000000000000 1.008 > 6 65 H 0.36217174451512 0.36217174451512 0.25000000000000 1.008 > 3 66 H 0.86217174451512 0.36217174451512 0.25000000000000 1.008 > 3 67 H 0.36217174451512 0.86217174451512 0.25000000000000 1.008 > 3 68 H 0.86217174451512 0.86217174451512 0.25000000000000 1.008 > 3 69 H 0.36217174451512 0.36217174451512 0.75000000000000 1.008 > 3 70 H 0.86217174451512 0.36217174451512 0.75000000000000 1.008 > 3 71 H 0.36217174451512 0.86217174451512 0.75000000000000 1.008 > 3 72 H 0.86217174451512 0.86217174451512 0.75000000000000 1.008 > 3 73 H 0.38782825548488 0.38782825548488 0.00000000000000 1.008 > 4 74 H 0.88782825548488 0.38782825548488 0.00000000000000 1.008 > 4 75 H 0.38782825548488 0.88782825548488 0.00000000000000 1.008 > 4 76 H 0.88782825548488 0.88782825548488 0.00000000000000 1.008 > 4 77 H 0.38782825548488 0.38782825548488 0.50000000000000 1.008 > 4 78 H 0.88782825548488 0.38782825548488 0.50000000000000 1.008 > 4 79 H 0.38782825548488 0.88782825548488 0.50000000000000 1.008 > 4 80 H 0.88782825548488 0.88782825548488 0.50000000000000 1.008 > 4 81 H 0.38782825548488 0.11217174451512 0.00000000000000 1.008 > 5 82 H 0.88782825548488 0.11217174451512 0.00000000000000 1.008 > 5 83 H 0.38782825548488 0.61217174451512 0.00000000000000 1.008 > 5 84 H 0.88782825548488 0.61217174451512 0.00000000000000 1.008 > 5 85 H 0.38782825548488 0.11217174451512 0.50000000000000 1.008 > 5 86 H 0.88782825548488 0.11217174451512 0.50000000000000 1.008 > 5 87 H 0.38782825548488 0.61217174451512 0.50000000000000 1.008 > 5 88 H 0.88782825548488 0.61217174451512 0.50000000000000 1.008 > 5 89 H 0.11217174451512 0.38782825548488 0.00000000000000 1.008 > 6 90 H 0.61217174451512 0.38782825548488 0.00000000000000 1.008 > 6 91 H 0.11217174451512 0.88782825548488 0.00000000000000 1.008 > 6 92 H 0.61217174451512 0.88782825548488 0.00000000000000 1.008 > 6 93 H 0.11217174451512 0.38782825548488 0.50000000000000 1.008 > 6 94 H 0.61217174451512 0.38782825548488 0.50000000000000 1.008 > 6 95 H 0.11217174451512 0.88782825548488 0.50000000000000 1.008 > 6 96 H 0.61217174451512 0.88782825548488 0.50000000000000 1.008 > 6 *97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 7 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 7 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 7 101 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 7 102 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 7 103 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 7 104 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 7 105 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 7 106 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 7 107 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 7 108 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 7 109 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 7 110 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 7 111 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 7 112 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7885810 0.0000000 0.0000000 0.0000000 3.7885810 0.0000000 0.0000000 0.0000000 3.7011496 -------------------------- Born effective charges -------------------------- 1 Na 0.9949336 0.0000000 0.0000000 0.0000000 0.9949336 0.0000000 0.0000000 0.0000000 1.0331754 2 Na 0.9949336 0.0000000 0.0000000 0.0000000 0.9949336 0.0000000 0.0000000 0.0000000 1.0331754 3 H -0.3952225 -0.4617071 0.0000000 -0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 4 H -0.3952225 -0.4617071 0.0000000 -0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 5 H -0.3952225 0.4617071 0.0000000 0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 6 H -0.3952225 0.4617071 0.0000000 0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 7 Pd -0.4089771 0.0000000 0.0000000 0.0000000 -0.4089771 0.0000000 0.0000000 0.0000000 -1.1220901 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 308 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: 106 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (306, 299), data: False |-- (63, 62), data: True |-- (68, 65), data: True |-- (69, 69), data: True |-- (106, 103), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.187 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.194 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 308 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: 106 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (306, 299), data: False |-- (63, 62), data: True |-- (68, 65), data: True |-- (69, 69), data: True |-- (106, 103), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:09:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:09:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.589199040000000 2.589199040000000 3.223400100000000 b 2.589199040000000 -2.589199040000000 3.223400100000000 c 2.589199040000000 2.589199040000000 -3.223400100000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 H 0.22434348903023 0.22434348903023 0.44868697806047 1.008 4 H 0.77565651096977 0.77565651096977 0.55131302193953 1.008 5 H 0.22434348903023 0.77565651096977 0.00000000000000 1.008 6 H 0.77565651096977 0.22434348903023 0.00000000000000 1.008 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.356796159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.356796159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.893600400000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.37500000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.37500000000000 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.37500000000000 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.37500000000000 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.87500000000000 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.87500000000000 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.87500000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.87500000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.37500000000000 22.990 > 9 10 Na 0.50000000000000 0.25000000000000 0.37500000000000 22.990 > 9 11 Na 0.00000000000000 0.75000000000000 0.37500000000000 22.990 > 9 12 Na 0.50000000000000 0.75000000000000 0.37500000000000 22.990 > 9 13 Na 0.00000000000000 0.25000000000000 0.87500000000000 22.990 > 9 14 Na 0.50000000000000 0.25000000000000 0.87500000000000 22.990 > 9 15 Na 0.00000000000000 0.75000000000000 0.87500000000000 22.990 > 9 16 Na 0.50000000000000 0.75000000000000 0.87500000000000 22.990 > 9 17 Na 0.00000000000000 0.25000000000000 0.12500000000000 22.990 > 1 18 Na 0.50000000000000 0.25000000000000 0.12500000000000 22.990 > 1 19 Na 0.00000000000000 0.75000000000000 0.12500000000000 22.990 > 1 20 Na 0.50000000000000 0.75000000000000 0.12500000000000 22.990 > 1 21 Na 0.00000000000000 0.25000000000000 0.62500000000000 22.990 > 1 22 Na 0.50000000000000 0.25000000000000 0.62500000000000 22.990 > 1 23 Na 0.00000000000000 0.75000000000000 0.62500000000000 22.990 > 1 24 Na 0.50000000000000 0.75000000000000 0.62500000000000 22.990 > 1 25 Na 0.25000000000000 0.00000000000000 0.12500000000000 22.990 > 9 26 Na 0.75000000000000 0.00000000000000 0.12500000000000 22.990 > 9 27 Na 0.25000000000000 0.50000000000000 0.12500000000000 22.990 > 9 28 Na 0.75000000000000 0.50000000000000 0.12500000000000 22.990 > 9 29 Na 0.25000000000000 0.00000000000000 0.62500000000000 22.990 > 9 30 Na 0.75000000000000 0.00000000000000 0.62500000000000 22.990 > 9 31 Na 0.25000000000000 0.50000000000000 0.62500000000000 22.990 > 9 32 Na 0.75000000000000 0.50000000000000 0.62500000000000 22.990 > 9 33 H 0.11217174451512 0.11217174451512 0.00000000000000 1.008 > 33 34 H 0.61217174451512 0.11217174451512 0.00000000000000 1.008 > 33 35 H 0.11217174451512 0.61217174451512 0.00000000000000 1.008 > 33 36 H 0.61217174451512 0.61217174451512 0.00000000000000 1.008 > 33 37 H 0.11217174451512 0.11217174451512 0.50000000000000 1.008 > 33 38 H 0.61217174451512 0.11217174451512 0.50000000000000 1.008 > 33 39 H 0.11217174451512 0.61217174451512 0.50000000000000 1.008 > 33 40 H 0.61217174451512 0.61217174451512 0.50000000000000 1.008 > 33 41 H 0.13782825548488 0.13782825548488 0.25000000000000 1.008 > 41 42 H 0.63782825548488 0.13782825548488 0.25000000000000 1.008 > 41 43 H 0.13782825548488 0.63782825548488 0.25000000000000 1.008 > 41 44 H 0.63782825548488 0.63782825548488 0.25000000000000 1.008 > 41 45 H 0.13782825548488 0.13782825548488 0.75000000000000 1.008 > 41 46 H 0.63782825548488 0.13782825548488 0.75000000000000 1.008 > 41 47 H 0.13782825548488 0.63782825548488 0.75000000000000 1.008 > 41 48 H 0.63782825548488 0.63782825548488 0.75000000000000 1.008 > 41 49 H 0.13782825548488 0.36217174451512 0.25000000000000 1.008 > 49 50 H 0.63782825548488 0.36217174451512 0.25000000000000 1.008 > 49 51 H 0.13782825548488 0.86217174451512 0.25000000000000 1.008 > 49 52 H 0.63782825548488 0.86217174451512 0.25000000000000 1.008 > 49 53 H 0.13782825548488 0.36217174451512 0.75000000000000 1.008 > 49 54 H 0.63782825548488 0.36217174451512 0.75000000000000 1.008 > 49 55 H 0.13782825548488 0.86217174451512 0.75000000000000 1.008 > 49 56 H 0.63782825548488 0.86217174451512 0.75000000000000 1.008 > 49 57 H 0.36217174451512 0.13782825548488 0.25000000000000 1.008 > 57 58 H 0.86217174451512 0.13782825548488 0.25000000000000 1.008 > 57 59 H 0.36217174451512 0.63782825548488 0.25000000000000 1.008 > 57 60 H 0.86217174451512 0.63782825548488 0.25000000000000 1.008 > 57 61 H 0.36217174451512 0.13782825548488 0.75000000000000 1.008 > 57 62 H 0.86217174451512 0.13782825548488 0.75000000000000 1.008 > 57 63 H 0.36217174451512 0.63782825548488 0.75000000000000 1.008 > 57 64 H 0.86217174451512 0.63782825548488 0.75000000000000 1.008 > 57 65 H 0.36217174451512 0.36217174451512 0.25000000000000 1.008 > 33 66 H 0.86217174451512 0.36217174451512 0.25000000000000 1.008 > 33 67 H 0.36217174451512 0.86217174451512 0.25000000000000 1.008 > 33 68 H 0.86217174451512 0.86217174451512 0.25000000000000 1.008 > 33 69 H 0.36217174451512 0.36217174451512 0.75000000000000 1.008 > 33 70 H 0.86217174451512 0.36217174451512 0.75000000000000 1.008 > 33 71 H 0.36217174451512 0.86217174451512 0.75000000000000 1.008 > 33 72 H 0.86217174451512 0.86217174451512 0.75000000000000 1.008 > 33 73 H 0.38782825548488 0.38782825548488 0.00000000000000 1.008 > 41 74 H 0.88782825548488 0.38782825548488 0.00000000000000 1.008 > 41 75 H 0.38782825548488 0.88782825548488 0.00000000000000 1.008 > 41 76 H 0.88782825548488 0.88782825548488 0.00000000000000 1.008 > 41 77 H 0.38782825548488 0.38782825548488 0.50000000000000 1.008 > 41 78 H 0.88782825548488 0.38782825548488 0.50000000000000 1.008 > 41 79 H 0.38782825548488 0.88782825548488 0.50000000000000 1.008 > 41 80 H 0.88782825548488 0.88782825548488 0.50000000000000 1.008 > 41 81 H 0.38782825548488 0.11217174451512 0.00000000000000 1.008 > 49 82 H 0.88782825548488 0.11217174451512 0.00000000000000 1.008 > 49 83 H 0.38782825548488 0.61217174451512 0.00000000000000 1.008 > 49 84 H 0.88782825548488 0.61217174451512 0.00000000000000 1.008 > 49 85 H 0.38782825548488 0.11217174451512 0.50000000000000 1.008 > 49 86 H 0.88782825548488 0.11217174451512 0.50000000000000 1.008 > 49 87 H 0.38782825548488 0.61217174451512 0.50000000000000 1.008 > 49 88 H 0.88782825548488 0.61217174451512 0.50000000000000 1.008 > 49 89 H 0.11217174451512 0.38782825548488 0.00000000000000 1.008 > 57 90 H 0.61217174451512 0.38782825548488 0.00000000000000 1.008 > 57 91 H 0.11217174451512 0.88782825548488 0.00000000000000 1.008 > 57 92 H 0.61217174451512 0.88782825548488 0.00000000000000 1.008 > 57 93 H 0.11217174451512 0.38782825548488 0.50000000000000 1.008 > 57 94 H 0.61217174451512 0.38782825548488 0.50000000000000 1.008 > 57 95 H 0.11217174451512 0.88782825548488 0.50000000000000 1.008 > 57 96 H 0.61217174451512 0.88782825548488 0.50000000000000 1.008 > 57 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 97 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 97 103 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 97 104 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 97 105 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 97 106 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 97 107 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 97 108 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 97 109 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 97 110 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 97 111 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 97 112 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7885810 0.0000000 0.0000000 0.0000000 3.7885810 0.0000000 0.0000000 0.0000000 3.7011496 -------------------------- Born effective charges -------------------------- 1 Na 0.9949336 0.0000000 0.0000000 0.0000000 0.9949336 0.0000000 0.0000000 0.0000000 1.0331754 2 Na 0.9949336 0.0000000 0.0000000 0.0000000 0.9949336 0.0000000 0.0000000 0.0000000 1.0331754 3 H -0.3952225 -0.4617071 0.0000000 -0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 4 H -0.3952225 -0.4617071 0.0000000 -0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 5 H -0.3952225 0.4617071 0.0000000 0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 6 H -0.3952225 0.4617071 0.0000000 0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 7 Pd -0.4089771 0.0000000 0.0000000 0.0000000 -0.4089771 0.0000000 0.0000000 0.0000000 -1.1220901 ---------------------------------------------------------------------------- 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[ 33, 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[ 97, 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: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:09:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:09:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.589199040000000 2.589199040000000 3.223400100000000 b 2.589199040000000 -2.589199040000000 3.223400100000000 c 2.589199040000000 2.589199040000000 -3.223400100000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 H 0.22434348903023 0.22434348903023 0.44868697806047 1.008 4 H 0.77565651096977 0.77565651096977 0.55131302193953 1.008 5 H 0.22434348903023 0.77565651096977 0.00000000000000 1.008 6 H 0.77565651096977 0.22434348903023 0.00000000000000 1.008 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.356796159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.356796159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.893600400000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.37500000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.37500000000000 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.37500000000000 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.37500000000000 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.87500000000000 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.87500000000000 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.87500000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.87500000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.37500000000000 22.990 > 9 10 Na 0.50000000000000 0.25000000000000 0.37500000000000 22.990 > 9 11 Na 0.00000000000000 0.75000000000000 0.37500000000000 22.990 > 9 12 Na 0.50000000000000 0.75000000000000 0.37500000000000 22.990 > 9 13 Na 0.00000000000000 0.25000000000000 0.87500000000000 22.990 > 9 14 Na 0.50000000000000 0.25000000000000 0.87500000000000 22.990 > 9 15 Na 0.00000000000000 0.75000000000000 0.87500000000000 22.990 > 9 16 Na 0.50000000000000 0.75000000000000 0.87500000000000 22.990 > 9 17 Na 0.00000000000000 0.25000000000000 0.12500000000000 22.990 > 1 18 Na 0.50000000000000 0.25000000000000 0.12500000000000 22.990 > 1 19 Na 0.00000000000000 0.75000000000000 0.12500000000000 22.990 > 1 20 Na 0.50000000000000 0.75000000000000 0.12500000000000 22.990 > 1 21 Na 0.00000000000000 0.25000000000000 0.62500000000000 22.990 > 1 22 Na 0.50000000000000 0.25000000000000 0.62500000000000 22.990 > 1 23 Na 0.00000000000000 0.75000000000000 0.62500000000000 22.990 > 1 24 Na 0.50000000000000 0.75000000000000 0.62500000000000 22.990 > 1 25 Na 0.25000000000000 0.00000000000000 0.12500000000000 22.990 > 9 26 Na 0.75000000000000 0.00000000000000 0.12500000000000 22.990 > 9 27 Na 0.25000000000000 0.50000000000000 0.12500000000000 22.990 > 9 28 Na 0.75000000000000 0.50000000000000 0.12500000000000 22.990 > 9 29 Na 0.25000000000000 0.00000000000000 0.62500000000000 22.990 > 9 30 Na 0.75000000000000 0.00000000000000 0.62500000000000 22.990 > 9 31 Na 0.25000000000000 0.50000000000000 0.62500000000000 22.990 > 9 32 Na 0.75000000000000 0.50000000000000 0.62500000000000 22.990 > 9 33 H 0.11217174451512 0.11217174451512 0.00000000000000 1.008 > 33 34 H 0.61217174451512 0.11217174451512 0.00000000000000 1.008 > 33 35 H 0.11217174451512 0.61217174451512 0.00000000000000 1.008 > 33 36 H 0.61217174451512 0.61217174451512 0.00000000000000 1.008 > 33 37 H 0.11217174451512 0.11217174451512 0.50000000000000 1.008 > 33 38 H 0.61217174451512 0.11217174451512 0.50000000000000 1.008 > 33 39 H 0.11217174451512 0.61217174451512 0.50000000000000 1.008 > 33 40 H 0.61217174451512 0.61217174451512 0.50000000000000 1.008 > 33 41 H 0.13782825548488 0.13782825548488 0.25000000000000 1.008 > 41 42 H 0.63782825548488 0.13782825548488 0.25000000000000 1.008 > 41 43 H 0.13782825548488 0.63782825548488 0.25000000000000 1.008 > 41 44 H 0.63782825548488 0.63782825548488 0.25000000000000 1.008 > 41 45 H 0.13782825548488 0.13782825548488 0.75000000000000 1.008 > 41 46 H 0.63782825548488 0.13782825548488 0.75000000000000 1.008 > 41 47 H 0.13782825548488 0.63782825548488 0.75000000000000 1.008 > 41 48 H 0.63782825548488 0.63782825548488 0.75000000000000 1.008 > 41 49 H 0.13782825548488 0.36217174451512 0.25000000000000 1.008 > 49 50 H 0.63782825548488 0.36217174451512 0.25000000000000 1.008 > 49 51 H 0.13782825548488 0.86217174451512 0.25000000000000 1.008 > 49 52 H 0.63782825548488 0.86217174451512 0.25000000000000 1.008 > 49 53 H 0.13782825548488 0.36217174451512 0.75000000000000 1.008 > 49 54 H 0.63782825548488 0.36217174451512 0.75000000000000 1.008 > 49 55 H 0.13782825548488 0.86217174451512 0.75000000000000 1.008 > 49 56 H 0.63782825548488 0.86217174451512 0.75000000000000 1.008 > 49 57 H 0.36217174451512 0.13782825548488 0.25000000000000 1.008 > 57 58 H 0.86217174451512 0.13782825548488 0.25000000000000 1.008 > 57 59 H 0.36217174451512 0.63782825548488 0.25000000000000 1.008 > 57 60 H 0.86217174451512 0.63782825548488 0.25000000000000 1.008 > 57 61 H 0.36217174451512 0.13782825548488 0.75000000000000 1.008 > 57 62 H 0.86217174451512 0.13782825548488 0.75000000000000 1.008 > 57 63 H 0.36217174451512 0.63782825548488 0.75000000000000 1.008 > 57 64 H 0.86217174451512 0.63782825548488 0.75000000000000 1.008 > 57 65 H 0.36217174451512 0.36217174451512 0.25000000000000 1.008 > 33 66 H 0.86217174451512 0.36217174451512 0.25000000000000 1.008 > 33 67 H 0.36217174451512 0.86217174451512 0.25000000000000 1.008 > 33 68 H 0.86217174451512 0.86217174451512 0.25000000000000 1.008 > 33 69 H 0.36217174451512 0.36217174451512 0.75000000000000 1.008 > 33 70 H 0.86217174451512 0.36217174451512 0.75000000000000 1.008 > 33 71 H 0.36217174451512 0.86217174451512 0.75000000000000 1.008 > 33 72 H 0.86217174451512 0.86217174451512 0.75000000000000 1.008 > 33 73 H 0.38782825548488 0.38782825548488 0.00000000000000 1.008 > 41 74 H 0.88782825548488 0.38782825548488 0.00000000000000 1.008 > 41 75 H 0.38782825548488 0.88782825548488 0.00000000000000 1.008 > 41 76 H 0.88782825548488 0.88782825548488 0.00000000000000 1.008 > 41 77 H 0.38782825548488 0.38782825548488 0.50000000000000 1.008 > 41 78 H 0.88782825548488 0.38782825548488 0.50000000000000 1.008 > 41 79 H 0.38782825548488 0.88782825548488 0.50000000000000 1.008 > 41 80 H 0.88782825548488 0.88782825548488 0.50000000000000 1.008 > 41 81 H 0.38782825548488 0.11217174451512 0.00000000000000 1.008 > 49 82 H 0.88782825548488 0.11217174451512 0.00000000000000 1.008 > 49 83 H 0.38782825548488 0.61217174451512 0.00000000000000 1.008 > 49 84 H 0.88782825548488 0.61217174451512 0.00000000000000 1.008 > 49 85 H 0.38782825548488 0.11217174451512 0.50000000000000 1.008 > 49 86 H 0.88782825548488 0.11217174451512 0.50000000000000 1.008 > 49 87 H 0.38782825548488 0.61217174451512 0.50000000000000 1.008 > 49 88 H 0.88782825548488 0.61217174451512 0.50000000000000 1.008 > 49 89 H 0.11217174451512 0.38782825548488 0.00000000000000 1.008 > 57 90 H 0.61217174451512 0.38782825548488 0.00000000000000 1.008 > 57 91 H 0.11217174451512 0.88782825548488 0.00000000000000 1.008 > 57 92 H 0.61217174451512 0.88782825548488 0.00000000000000 1.008 > 57 93 H 0.11217174451512 0.38782825548488 0.50000000000000 1.008 > 57 94 H 0.61217174451512 0.38782825548488 0.50000000000000 1.008 > 57 95 H 0.11217174451512 0.88782825548488 0.50000000000000 1.008 > 57 96 H 0.61217174451512 0.88782825548488 0.50000000000000 1.008 > 57 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 97 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 97 103 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 97 104 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 97 105 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 97 106 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 97 107 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 97 108 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 97 109 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 97 110 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 97 111 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 97 112 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7885810 0.0000000 0.0000000 0.0000000 3.7885810 0.0000000 0.0000000 0.0000000 3.7011496 -------------------------- Born effective charges -------------------------- 1 Na 0.9949336 0.0000000 0.0000000 0.0000000 0.9949336 0.0000000 0.0000000 0.0000000 1.0331754 2 Na 0.9949336 0.0000000 0.0000000 0.0000000 0.9949336 0.0000000 0.0000000 0.0000000 1.0331754 3 H -0.3952225 -0.4617071 0.0000000 -0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 4 H -0.3952225 -0.4617071 0.0000000 -0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 5 H -0.3952225 0.4617071 0.0000000 0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 6 H -0.3952225 0.4617071 0.0000000 0.4617071 -0.3952225 0.0000000 0.0000000 0.0000000 -0.2360651 7 Pd -0.4089771 0.0000000 0.0000000 0.0000000 -0.4089771 0.0000000 0.0000000 0.0000000 -1.1220901 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 10 80 ] Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.94, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 14.063 ( 0.000 0.000 0.000) 0.000 15.221 ( 0.000 0.000 0.000) 0.000 15.221 ( 0.000 0.000 0.000) 0.000 23.932 ( 0.000 0.000 0.000) 0.000 24.220 ( 0.000 0.000 0.000) 0.000 25.435 ( 0.000 0.000 0.000) 0.000 25.435 ( 0.000 0.000 0.000) 0.000 25.542 ( 0.000 0.000 0.000) 0.000 48.747 ( 0.000 0.000 0.000) 0.000 48.747 ( 0.000 0.000 0.000) 0.000 56.601 ( 0.000 0.000 0.000) 0.000 56.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.704 ( -0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 5.433 ( -0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 13.067 ( -0.000 0.000 0.000) 0.000 14.555 ( 0.000 0.000 0.000) 0.000 14.659 ( -0.000 0.000 0.000) 0.000 24.422 ( -0.000 0.000 0.000) 0.000 24.557 ( -0.000 -0.000 0.000) 0.000 25.116 ( 0.000 0.000 0.000) 0.000 25.469 ( 0.000 0.000 0.000) 0.000 25.530 ( 0.000 0.000 0.000) 0.000 47.401 ( 0.000 0.000 0.000) 0.000 50.020 ( 0.000 0.000 0.000) 0.000 56.715 ( 0.000 0.000 0.000) 0.000 56.869 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/165) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 18.012 -1.740 -4.101) 18.554 2.107 ( 4.017 0.936 -6.022) 7.299 3.257 ( -3.169 -11.340 -3.470) 12.275 4.218 ( -11.265 -0.068 1.910) 11.426 4.378 ( -11.724 2.094 -0.248) 11.913 4.817 ( 10.440 -2.561 5.580) 12.112 4.889 ( 10.377 1.088 -5.078) 11.604 5.364 ( -2.498 -2.487 12.146) 12.647 5.715 ( -2.281 10.678 -13.095) 17.050 13.175 ( 7.934 3.292 13.488) 15.991 14.468 ( -7.574 -11.087 11.876) 17.926 14.554 ( 4.244 -4.330 -0.271) 6.069 24.440 ( -1.051 2.380 -2.525) 3.626 24.564 ( 1.041 -0.123 -2.390) 2.610 25.153 ( 0.288 3.453 -0.089) 3.466 25.460 ( -1.258 0.119 -0.324) 1.305 25.497 ( -3.066 0.013 0.419) 3.095 47.639 ( 11.584 12.414 0.322) 16.982 49.768 ( -15.159 -10.182 3.829) 18.658 56.737 ( 3.145 -1.078 0.459) 3.357 56.869 ( -0.413 0.518 -0.560) 0.867 ======================= Grid point 4 (4/165) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 11.964 11.964 0.000) 16.920 0.810 ( 20.598 20.598 0.000) 29.130 1.056 ( 26.513 26.513 0.000) 37.495 4.373 ( -3.749 -3.749 0.000) 5.302 4.396 ( -2.737 -2.737 0.000) 3.870 4.489 ( -6.189 -6.189 0.000) 8.752 4.864 ( 1.361 1.361 0.000) 1.925 5.954 ( 2.900 2.900 0.000) 4.102 6.067 ( -0.454 -0.454 0.000) 0.642 14.149 ( 4.323 4.323 0.000) 6.114 14.873 ( -17.337 -17.337 0.000) 24.519 15.245 ( 1.200 1.200 0.000) 1.697 23.972 ( 1.514 1.514 0.000) 2.141 24.274 ( 3.059 3.059 0.000) 4.326 25.397 ( -1.760 -1.760 0.000) 2.490 25.481 ( -1.394 -1.394 0.000) 1.972 25.545 ( -0.063 -0.063 0.000) 0.089 48.726 ( -1.059 -1.059 0.000) 1.497 50.339 ( -15.175 -15.175 0.000) 21.460 56.731 ( 4.904 4.904 0.000) 6.935 56.889 ( 1.024 1.024 0.000) 1.448 ======================= Grid point 5 (5/165) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 12.293 12.293 0.000) 17.385 1.575 ( 18.802 18.802 0.000) 26.590 2.014 ( 22.638 22.638 0.000) 32.014 4.176 ( -6.385 -6.385 0.000) 9.030 4.204 ( -7.909 -7.909 0.000) 11.185 4.250 ( -4.598 -4.598 0.000) 6.502 4.916 ( 1.192 1.192 0.000) 1.686 6.063 ( 0.519 0.519 0.000) 0.734 6.069 ( 2.617 2.617 0.000) 3.701 13.972 ( -27.811 -27.811 0.000) 39.331 14.378 ( 7.166 7.166 0.000) 10.135 15.308 ( 1.989 1.989 0.000) 2.813 24.013 ( 0.497 0.497 0.000) 0.702 24.455 ( 5.853 5.853 0.000) 8.278 25.313 ( -2.448 -2.448 0.000) 3.462 25.405 ( -2.472 -2.472 0.000) 3.497 25.525 ( -1.061 -1.061 0.000) 1.500 48.674 ( -1.497 -1.497 0.000) 2.117 49.663 ( -17.755 -17.755 0.000) 25.109 56.806 ( -0.181 -0.181 0.000) 0.256 57.023 ( 3.917 3.917 0.000) 5.540 ======================= Grid point 6 (6/165) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 14.816 -4.530 -6.939) 16.976 2.244 ( 13.045 -3.620 -8.821) 16.159 2.925 ( -2.947 -12.920 -5.619) 14.394 4.042 ( -8.260 2.875 1.320) 8.845 4.238 ( -9.432 5.295 0.627) 10.834 4.937 ( 8.922 -5.335 5.592) 11.804 5.086 ( 7.491 1.085 -4.568) 8.841 5.257 ( -3.695 -2.375 12.783) 13.517 5.850 ( -6.866 11.065 -13.908) 19.053 13.492 ( 13.791 6.659 26.646) 30.733 14.016 ( -9.432 -15.647 14.315) 23.210 14.553 ( 6.905 -6.957 -0.456) 9.812 24.455 ( -2.186 2.442 -1.816) 3.747 24.589 ( 0.879 0.217 -5.788) 5.859 25.253 ( 0.594 5.502 -0.238) 5.539 25.387 ( -5.240 -0.579 -0.059) 5.272 25.463 ( -1.614 1.108 0.306) 1.981 48.277 ( 18.887 21.195 1.339) 28.421 49.101 ( -23.203 -18.017 4.068) 29.657 56.776 ( 3.479 -2.105 1.424) 4.308 56.873 ( -0.616 0.807 -0.625) 1.193 ======================= Grid point 8 (7/165) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 12.845 12.845 0.000) 18.166 2.244 ( 15.594 15.594 0.000) 22.054 2.771 ( 16.218 16.218 0.000) 22.935 3.876 ( -9.230 -9.230 0.000) 13.054 3.913 ( -6.920 -6.920 0.000) 9.787 4.062 ( -4.839 -4.839 0.000) 6.843 4.952 ( 0.661 0.661 0.000) 0.934 6.118 ( 2.242 2.242 0.000) 3.171 6.141 ( 1.120 1.120 0.000) 1.584 12.859 ( -27.937 -27.937 0.000) 39.509 14.669 ( 7.419 7.419 0.000) 10.492 15.389 ( 2.047 2.047 0.000) 2.895 24.020 ( -0.014 -0.014 0.000) 0.020 24.682 ( 5.427 5.427 0.000) 7.676 25.220 ( -2.240 -2.240 0.000) 3.167 25.301 ( -2.739 -2.739 0.000) 3.873 25.464 ( -1.998 -1.998 0.000) 2.826 48.620 ( -1.221 -1.221 0.000) 1.727 49.078 ( -11.811 -11.811 0.000) 16.703 56.790 ( -0.439 -0.439 0.000) 0.621 57.087 ( -0.632 -0.632 0.000) 0.893 ======================= Grid point 9 (8/165) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 12.073 12.073 0.000) 17.074 2.758 ( 10.611 10.611 0.000) 15.007 3.247 ( 8.312 8.312 0.000) 11.755 3.477 ( -10.704 -10.704 0.000) 15.138 3.675 ( -5.360 -5.360 0.000) 7.580 3.902 ( -3.131 -3.131 0.000) 4.428 4.969 ( 0.262 0.262 0.000) 0.371 6.162 ( 0.119 0.119 0.000) 0.169 6.214 ( 2.297 2.297 0.000) 3.248 11.952 ( -17.435 -17.435 0.000) 24.657 14.913 ( 4.733 4.733 0.000) 6.694 15.456 ( 1.295 1.295 0.000) 1.831 24.017 ( -0.075 -0.075 0.000) 0.106 24.850 ( 3.068 3.068 0.000) 4.339 25.151 ( -1.218 -1.218 0.000) 1.722 25.209 ( -1.826 -1.826 0.000) 2.582 25.385 ( -1.788 -1.788 0.000) 2.529 48.584 ( -0.612 -0.612 0.000) 0.866 48.761 ( -4.884 -4.884 0.000) 6.907 56.777 ( -0.196 -0.196 0.000) 0.277 57.014 ( -2.329 -2.329 0.000) 3.294 ======================= Grid point 13 (9/165) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.264 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 15.008 ( 0.000 0.000 0.000) 0.000 15.482 ( 0.000 0.000 0.000) 0.000 24.015 ( 0.000 0.000 0.000) 0.000 24.910 ( 0.000 0.000 0.000) 0.000 25.128 ( 0.000 0.000 0.000) 0.000 25.172 ( 0.000 0.000 0.000) 0.000 25.347 ( 0.000 0.000 0.000) 0.000 48.572 ( 0.000 0.000 0.000) 0.000 48.672 ( 0.000 0.000 0.000) 0.000 56.774 ( 0.000 0.000 0.000) 0.000 56.961 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 23 (10/165) ======================= q-point: (-0.11 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -0.000 -13.916 -11.376) 17.974 0.716 ( 0.000 -15.327 -20.492) 25.590 1.048 ( -0.000 -30.174 -22.534) 37.659 4.443 ( 0.000 4.120 -3.845) 5.636 4.458 ( 0.000 1.292 -1.846) 2.253 4.614 ( -0.000 -0.420 0.860) 0.957 4.757 ( -0.000 -8.242 6.119) 10.265 5.806 ( 0.000 7.019 0.098) 7.020 6.079 ( -0.000 -2.154 2.851) 3.573 14.110 ( -0.000 -4.299 -0.366) 4.314 14.986 ( -0.000 11.415 12.057) 16.603 15.082 ( -0.000 2.709 10.232) 10.584 24.264 ( 0.000 -2.215 -2.090) 3.046 24.266 ( 0.000 14.690 -17.899) 23.156 25.407 ( 0.000 2.972 -0.145) 2.976 25.479 ( -0.000 -0.779 1.137) 1.378 25.545 ( -0.000 -0.807 0.605) 1.009 48.614 ( 0.000 13.079 0.210) 13.081 49.751 ( -0.000 -51.236 48.943) 70.856 56.615 ( -0.000 -1.707 0.396) 1.752 56.874 ( 0.000 0.736 -0.082) 0.740 ======================= Grid point 24 (11/165) ======================= q-point: ( 0.39 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 6.291 3.109) 7.018 1.926 ( -0.000 4.784 8.611) 9.850 3.176 ( 0.000 15.652 7.360) 17.296 4.383 ( -0.000 -1.957 0.826) 2.124 4.471 ( -0.000 -2.991 9.048) 9.530 4.683 ( 0.000 1.513 0.382) 1.560 4.758 ( 0.000 0.974 -5.435) 5.521 5.377 ( -0.000 -9.565 9.971) 13.817 5.807 ( 0.000 2.147 -16.191) 16.333 13.329 ( -0.000 -15.425 -10.308) 18.552 14.506 ( 0.000 4.592 0.344) 4.605 14.666 ( -0.000 -1.765 0.262) 1.784 24.390 ( -0.000 0.498 2.777) 2.821 24.524 ( 0.000 2.097 1.210) 2.421 25.148 ( -0.000 -3.303 0.136) 3.306 25.468 ( -0.000 -0.063 0.116) 0.132 25.538 ( 0.000 -0.092 -0.613) 0.620 47.527 ( -0.000 -12.436 -0.218) 12.438 50.061 ( 0.000 5.676 -9.632) 11.180 56.709 ( 0.000 0.940 -0.278) 0.980 56.861 ( -0.000 0.139 0.471) 0.491 ======================= Grid point 25 (12/165) ======================= q-point: ( 0.39 -0.01 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 18.121 4.030 -1.171) 18.601 2.070 ( 3.612 6.364 2.547) 7.748 3.339 ( -2.762 3.254 3.218) 5.345 4.202 ( -10.295 -1.920 1.781) 10.623 4.332 ( -10.811 -0.265 3.097) 11.249 4.676 ( 2.762 0.250 9.588) 9.981 4.947 ( 8.370 -1.864 1.001) 8.634 5.258 ( 4.701 -4.150 3.163) 7.024 5.874 ( -2.082 6.687 -18.408) 19.695 13.082 ( 3.281 -13.390 6.096) 15.074 14.489 ( -3.190 -11.730 8.494) 14.829 14.598 ( 4.272 0.161 0.059) 4.275 24.408 ( -2.007 2.768 0.733) 3.497 24.585 ( 2.064 2.195 -1.732) 3.475 25.118 ( 0.215 0.088 0.063) 0.241 25.458 ( -1.205 0.334 0.023) 1.251 25.501 ( -3.221 -0.431 -0.393) 3.274 47.516 ( 11.494 -0.306 -0.059) 11.498 49.911 ( -15.506 -4.095 -4.140) 16.563 56.748 ( 3.009 -0.400 -0.049) 3.036 56.867 ( -0.239 0.436 -0.256) 0.559 ======================= Grid point 27 (13/165) ======================= q-point: (-0.11 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 11.970 6.718 -18.018) 22.651 1.149 ( 11.690 25.040 -7.286) 28.579 1.807 ( 34.691 6.841 -7.769) 36.202 4.318 ( -6.623 -1.794 -4.976) 8.475 4.360 ( -3.087 -6.814 -0.816) 7.525 4.440 ( -0.813 -11.647 -1.989) 11.843 4.917 ( 1.096 3.289 -2.508) 4.279 5.773 ( -9.395 12.414 3.672) 15.995 6.112 ( 6.702 -5.038 7.466) 11.226 14.266 ( 7.047 4.308 -0.264) 8.264 14.437 ( -23.089 -19.070 3.439) 30.143 15.095 ( -4.834 7.571 9.783) 13.281 24.114 ( 0.036 -2.398 -8.431) 8.765 24.367 ( 4.408 3.890 -1.328) 6.027 25.332 ( -4.840 0.125 -0.167) 4.845 25.456 ( -0.601 -2.135 0.164) 2.224 25.543 ( 0.209 -1.390 0.554) 1.511 48.458 ( -21.891 15.751 0.754) 26.979 50.013 ( 12.968 -28.684 21.885) 38.340 56.757 ( 1.156 6.660 1.368) 6.897 56.881 ( 1.043 2.489 2.151) 3.452 ======================= Grid point 28 (14/165) ======================= q-point: (-0.61 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 16.365 -0.044 -3.408) 16.716 2.322 ( 11.693 7.165 -3.068) 14.052 3.197 ( -5.572 -8.617 -0.115) 10.262 3.988 ( -9.259 0.456 0.804) 9.305 4.128 ( -10.817 2.084 3.128) 11.452 4.739 ( 0.067 2.644 17.259) 17.461 4.961 ( 4.146 -5.721 8.742) 11.240 5.379 ( 8.664 -1.300 -9.220) 12.718 5.968 ( -4.719 9.180 -17.924) 20.683 12.942 ( 3.868 -8.272 28.845) 30.256 14.171 ( 2.279 -17.360 3.866) 17.931 14.671 ( 6.905 -4.131 -0.217) 8.050 24.411 ( -3.232 3.031 0.861) 4.514 24.673 ( 1.981 2.073 -4.916) 5.691 25.162 ( 0.524 3.702 -0.008) 3.738 25.403 ( -5.645 -0.618 -0.086) 5.680 25.440 ( -1.731 0.847 -0.102) 1.930 47.932 ( 18.516 12.118 0.291) 22.131 49.367 ( -22.258 -12.746 -0.429) 25.653 56.794 ( 3.276 -1.493 0.603) 3.650 56.866 ( -1.005 0.800 -0.645) 1.437 ======================= Grid point 29 (15/165) ======================= q-point: (-0.61 -0.01 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 3.844 -3.844 -4.923) 7.334 2.671 ( 9.617 -9.617 -7.282) 15.428 2.920 ( 1.392 -1.392 1.282) 2.350 3.897 ( -5.053 5.053 0.699) 7.181 4.036 ( -6.363 6.363 3.632) 9.704 4.767 ( -4.327 4.327 20.811) 21.692 4.943 ( 6.835 -6.835 8.013) 12.555 5.456 ( 4.756 -4.756 -11.631) 13.436 6.017 ( -7.877 7.877 -17.348) 20.616 12.902 ( 3.829 -3.829 42.315) 42.660 14.009 ( 13.287 -13.287 -3.084) 19.042 14.698 ( 6.877 -6.877 -0.312) 9.730 24.408 ( -3.235 3.235 0.942) 4.671 24.715 ( -0.196 0.196 -5.917) 5.924 25.264 ( -2.347 2.347 -0.579) 3.369 25.280 ( -2.795 2.795 0.510) 3.985 25.430 ( -1.560 1.560 -0.071) 2.208 48.620 ( -1.352 1.352 1.966) 2.742 48.639 ( -0.536 0.536 -0.891) 1.170 56.811 ( 2.461 -2.461 0.907) 3.597 56.864 ( -1.303 1.303 -0.539) 1.920 ======================= Grid point 30 (16/165) ======================= q-point: (-0.11 -0.01 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 13.276 8.068 -13.760) 20.753 1.867 ( 10.459 25.062 -2.383) 27.261 2.549 ( 25.508 8.294 -3.174) 27.010 4.091 ( -4.032 -11.184 -0.220) 11.891 4.126 ( -6.802 -4.984 -5.920) 10.303 4.207 ( -3.367 -9.065 -5.124) 10.944 4.963 ( -0.862 2.083 -3.911) 4.514 5.868 ( -5.741 11.939 6.595) 14.798 6.146 ( 6.277 -4.528 7.600) 10.847 13.477 ( -28.555 -25.291 -6.935) 38.770 14.526 ( 7.424 7.139 -0.195) 10.301 15.161 ( -6.092 9.802 9.704) 15.079 24.094 ( 2.076 -2.559 -4.741) 5.774 24.562 ( 5.428 5.486 0.831) 7.762 25.236 ( -4.980 0.128 -0.196) 4.986 25.382 ( -0.184 -4.511 -0.069) 4.515 25.500 ( -1.068 -2.214 0.501) 2.509 48.359 ( -22.861 19.351 0.799) 29.962 49.557 ( 9.224 -34.973 7.170) 36.873 56.796 ( -0.760 0.280 -0.233) 0.843 57.007 ( -0.281 5.057 3.505) 6.160 ======================= Grid point 31 (17/165) ======================= q-point: (-0.11 -0.01 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 13.836 9.162 -8.931) 18.845 2.485 ( 8.734 19.045 -0.881) 20.971 3.066 ( 12.852 5.651 1.097) 14.083 3.806 ( -5.769 -8.880 -3.963) 11.307 3.863 ( -3.999 -9.827 -9.660) 14.348 3.987 ( -3.511 -5.948 -1.293) 7.027 4.978 ( -1.495 1.982 -3.256) 4.094 5.993 ( -2.726 8.747 6.550) 11.262 6.177 ( 5.201 -3.635 7.427) 9.769 12.491 ( -24.073 -20.782 -15.051) 35.185 14.793 ( 4.881 7.303 -0.082) 8.784 15.227 ( -7.809 10.718 9.882) 16.538 24.086 ( 2.400 -2.788 -3.795) 5.285 24.755 ( 4.137 4.278 2.175) 6.337 25.159 ( -3.115 0.309 -0.182) 3.136 25.285 ( 0.212 -5.333 -0.055) 5.337 25.425 ( -1.556 -2.462 0.287) 2.927 48.353 ( -14.578 18.066 0.423) 23.218 49.110 ( 6.746 -26.967 2.359) 27.898 56.786 ( -0.156 -0.244 -0.333) 0.441 57.019 ( -3.088 0.369 2.075) 3.739 ======================= Grid point 34 (18/165) ======================= q-point: (-0.11 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 9.282 5.327 -4.434) 11.584 2.906 ( 4.492 9.711 -0.286) 10.703 3.201 ( -1.584 -2.051 4.246) 4.974 3.563 ( -4.697 -2.994 -10.140) 11.569 3.686 ( 3.540 -7.124 -9.207) 12.168 3.857 ( -0.878 -2.697 -0.159) 2.841 4.984 ( -1.770 1.899 -2.954) 3.933 6.070 ( -1.639 3.346 6.666) 7.636 6.211 ( 3.238 -1.693 6.680) 7.614 11.865 ( -10.466 -7.026 -19.114) 22.896 14.963 ( 0.286 4.478 -0.025) 4.487 15.267 ( -9.499 10.574 10.237) 17.517 24.080 ( 2.605 -2.772 -3.435) 5.126 24.869 ( 1.490 1.626 2.542) 3.365 25.136 ( 0.299 0.025 -0.169) 0.344 25.198 ( -0.068 -3.344 0.079) 3.346 25.364 ( -0.256 -1.621 0.052) 1.642 48.493 ( -0.619 10.897 0.082) 10.915 48.770 ( -1.545 -13.425 0.708) 13.532 56.781 ( 0.336 -0.428 -0.328) 0.636 56.956 ( -2.156 -0.266 1.037) 2.407 ======================= Grid point 37 (19/165) ======================= q-point: ( 0.39 -0.01 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -6.662 19.095 6.738) 21.316 1.877 ( -5.561 4.690 12.821) 14.741 2.791 ( -21.230 -0.562 11.099) 23.963 4.271 ( 1.428 -11.137 -1.984) 11.402 4.401 ( 3.520 -9.322 2.841) 10.362 4.704 ( 0.783 4.629 9.917) 10.972 4.922 ( -2.799 11.650 -5.509) 13.187 5.530 ( 4.723 -0.220 -3.098) 5.653 5.806 ( 5.727 -3.460 -3.489) 7.547 13.671 ( 15.565 3.942 -16.205) 22.813 14.429 ( -7.145 3.901 0.438) 8.153 14.549 ( -7.308 -5.456 -15.569) 18.043 24.401 ( 2.815 -1.455 6.716) 7.426 24.495 ( -2.355 1.310 1.962) 3.334 25.238 ( 5.332 0.421 0.215) 5.353 25.454 ( 0.032 -1.979 0.276) 1.998 25.512 ( 0.104 -2.139 -0.848) 2.304 47.983 ( 21.119 12.835 -0.871) 24.729 49.661 ( -16.591 -18.129 -11.520) 27.141 56.727 ( -1.695 4.227 -1.249) 4.723 56.864 ( 0.355 0.005 0.710) 0.794 ======================= Grid point 40 (20/165) ======================= q-point: ( 0.39 -0.01 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -9.471 9.471 10.894) 17.265 1.869 ( -14.923 14.923 9.036) 22.957 2.510 ( -8.951 8.951 14.742) 19.431 4.154 ( 6.176 -6.176 -1.486) 8.860 4.346 ( 6.615 -6.615 1.681) 9.504 4.764 ( -1.690 1.690 11.988) 12.223 5.016 ( -6.668 6.668 -4.232) 10.336 5.560 ( -0.701 0.701 -15.690) 15.722 5.845 ( 8.713 -8.713 6.936) 14.141 13.967 ( 6.873 -6.873 -7.033) 11.997 14.298 ( -3.563 3.563 -30.771) 31.181 14.410 ( -6.711 6.711 -2.213) 9.746 24.419 ( 3.341 -3.341 8.392) 9.630 24.485 ( -2.063 2.063 2.048) 3.565 25.334 ( 2.385 -2.385 0.584) 3.423 25.395 ( 2.167 -2.167 -0.280) 3.077 25.492 ( 1.032 -1.032 -0.641) 1.594 48.661 ( 1.356 -1.356 -0.125) 1.921 48.957 ( 3.004 -3.004 -11.648) 12.399 56.763 ( -3.624 3.624 -2.543) 5.722 56.869 ( 0.235 -0.235 0.699) 0.773 ======================= Grid point 43 (21/165) ======================= q-point: (-0.23 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 -11.388 -10.013) 15.164 1.358 ( 0.000 -11.586 -18.089) 21.482 2.011 ( -0.000 -27.588 -18.538) 33.238 4.456 ( 0.000 2.155 -0.996) 2.374 4.461 ( 0.000 4.692 -7.096) 8.507 4.620 ( -0.000 -0.863 -0.549) 1.023 4.778 ( -0.000 -5.134 5.827) 7.766 5.657 ( 0.000 8.435 -0.896) 8.482 6.013 ( -0.000 1.169 5.234) 5.363 14.228 ( -0.000 -6.107 0.177) 6.109 14.376 ( -0.000 16.724 19.327) 25.558 14.803 ( -0.000 -0.334 13.970) 13.974 24.343 ( 0.000 5.627 -9.830) 11.327 24.370 ( 0.000 -3.053 -3.076) 4.334 25.332 ( 0.000 4.999 -0.217) 5.004 25.473 ( 0.000 0.132 0.060) 0.145 25.545 ( -0.000 -0.639 0.903) 1.106 48.270 ( 0.000 20.768 0.344) 20.771 49.798 ( -0.000 -26.409 23.801) 35.552 56.647 ( -0.000 -2.396 0.585) 2.466 56.863 ( 0.000 0.875 -0.560) 1.039 ======================= Grid point 44 (22/165) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 11.739 5.411) 12.926 1.541 ( -0.000 8.947 17.083) 19.284 2.568 ( 0.000 27.680 10.645) 29.656 4.364 ( -0.000 -5.070 8.998) 10.328 4.406 ( -0.000 -2.908 1.794) 3.417 4.646 ( 0.000 1.863 -0.274) 1.883 4.836 ( 0.000 1.094 -3.728) 3.885 5.446 ( -0.000 -11.604 4.509) 12.449 6.045 ( 0.000 3.166 -12.742) 13.129 13.969 ( -0.000 -23.097 -14.269) 27.149 14.379 ( 0.000 7.149 0.470) 7.164 14.756 ( -0.000 -5.725 -2.728) 6.342 24.297 ( -0.000 0.426 5.892) 5.908 24.436 ( 0.000 3.641 1.956) 4.133 25.230 ( -0.000 -5.191 0.179) 5.194 25.468 ( -0.000 -0.244 0.113) 0.268 25.553 ( 0.000 0.146 -0.856) 0.869 47.859 ( -0.000 -20.391 -0.302) 20.394 50.163 ( 0.000 11.901 -18.428) 21.937 56.689 ( 0.000 1.826 -0.417) 1.873 56.854 ( -0.000 -0.093 0.018) 0.094 ======================= Grid point 45 (23/165) ======================= q-point: ( 0.28 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 18.760 9.655 1.539) 21.155 1.769 ( 4.302 10.249 11.284) 15.839 3.027 ( 0.022 18.300 6.332) 19.364 4.208 ( -5.976 -4.066 4.680) 8.610 4.278 ( -8.381 -2.679 4.071) 9.695 4.509 ( -9.319 0.552 5.493) 10.831 4.943 ( 5.042 -3.086 4.070) 7.177 5.378 ( 11.928 -5.837 -4.125) 13.905 6.097 ( -2.332 4.804 -14.631) 15.576 13.405 ( -8.637 -25.492 1.421) 26.952 14.538 ( 4.092 4.205 0.353) 5.879 14.632 ( 6.368 -12.186 1.038) 13.789 24.306 ( -3.228 3.526 3.307) 5.812 24.548 ( 3.530 3.997 -0.666) 5.374 25.148 ( 0.261 -3.307 0.153) 3.321 25.450 ( -1.759 0.181 0.169) 1.776 25.523 ( -2.669 -0.504 -0.762) 2.821 47.653 ( 12.185 -13.177 -0.365) 17.951 50.072 ( -19.965 2.177 -10.139) 22.498 56.754 ( 3.153 -0.026 -0.189) 3.158 56.871 ( 1.632 0.174 -0.959) 1.901 ======================= Grid point 46 (24/165) ======================= q-point: (-0.23 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 13.206 -13.206 -12.399) 22.417 1.066 ( 15.694 -15.694 -11.562) 25.026 1.709 ( 8.891 -8.891 -29.536) 32.100 4.410 ( -4.486 4.486 1.411) 6.499 4.508 ( -4.507 4.507 -2.786) 6.957 4.555 ( -0.005 0.005 -6.470) 6.470 4.806 ( 8.544 -8.544 4.616) 12.934 5.746 ( 2.278 -2.278 10.320) 10.811 6.043 ( -7.340 7.340 -6.283) 12.134 14.162 ( 4.253 -4.253 -0.618) 6.046 14.568 ( -9.094 9.094 17.796) 21.957 14.769 ( 1.865 -1.865 24.269) 24.412 24.336 ( 1.093 -1.093 -4.214) 4.488 24.432 ( -6.358 6.358 -9.954) 13.414 25.405 ( -1.674 1.674 -0.373) 2.397 25.455 ( -0.374 0.374 0.563) 0.773 25.529 ( -0.172 0.172 0.664) 0.707 48.718 ( -1.085 1.085 0.343) 1.572 49.192 ( 10.838 -10.838 20.894) 25.913 56.648 ( 3.808 -3.808 1.852) 5.695 56.876 ( -0.921 0.921 -0.949) 1.612 ======================= Grid point 48 (25/165) ======================= q-point: ( 0.28 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 5.181 11.665 5.862) 14.046 2.192 ( 23.310 6.076 -1.149) 24.116 3.231 ( -2.139 4.097 1.686) 4.920 3.995 ( -10.278 -1.546 -0.307) 10.399 4.043 ( -8.622 -2.394 6.017) 10.783 4.357 ( -8.554 1.844 14.909) 17.287 4.936 ( 4.346 -5.146 5.626) 8.776 5.577 ( 12.875 -1.703 -8.498) 15.520 6.145 ( -4.098 6.608 -14.882) 16.791 12.737 ( -10.612 -21.577 21.881) 32.511 14.514 ( 13.344 -17.921 -3.326) 22.590 14.710 ( 7.044 0.272 0.059) 7.049 24.306 ( -4.474 4.183 2.736) 6.708 24.698 ( 3.613 3.597 -3.318) 6.083 25.122 ( 0.405 0.165 0.117) 0.452 25.401 ( -4.810 0.570 0.194) 4.848 25.447 ( -2.812 -0.773 -0.570) 2.972 47.819 ( 18.663 -0.911 -0.149) 18.686 49.590 ( -25.163 -5.134 -4.003) 25.991 56.794 ( 1.352 0.046 0.667) 1.508 56.894 ( 1.518 -1.559 -1.660) 2.737 ======================= Grid point 49 (26/165) ======================= q-point: ( 0.28 -0.03 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 2.846 6.221 0.691) 6.876 2.714 ( 18.273 5.691 -1.299) 19.183 3.100 ( -4.746 -9.695 -1.649) 10.920 3.795 ( -8.886 2.094 3.450) 9.759 3.894 ( -4.501 0.414 3.161) 5.516 4.273 ( -7.794 5.843 18.360) 20.784 4.928 ( 5.232 -5.341 5.609) 9.347 5.738 ( 7.952 -3.345 -9.360) 12.729 6.186 ( -5.797 7.128 -14.283) 16.983 12.274 ( -2.649 -10.696 33.856) 35.604 14.451 ( 18.422 -20.166 -6.936) 28.181 14.812 ( 6.927 -4.074 -0.098) 8.037 24.299 ( -4.660 4.438 2.461) 6.890 24.800 ( 1.378 1.492 -4.342) 4.793 25.173 ( 0.626 3.934 0.101) 3.985 25.287 ( -5.995 -0.571 -0.032) 6.022 25.407 ( -1.966 1.011 -0.163) 2.217 48.302 ( 18.802 11.940 -0.052) 22.272 48.953 ( -21.294 -13.161 -1.092) 25.057 56.814 ( 0.221 0.359 0.949) 1.038 56.879 ( 0.678 -1.517 -1.258) 2.084 ======================= Grid point 50 (27/165) ======================= q-point: (-0.23 -0.03 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 10.601 18.714 -5.549) 22.213 1.595 ( 8.240 6.886 -15.879) 19.169 2.583 ( 26.731 1.657 -9.583) 28.445 4.288 ( -3.688 -7.876 -1.200) 8.779 4.332 ( -3.341 -8.026 -3.793) 9.486 4.517 ( -1.125 -4.983 -7.629) 9.182 4.971 ( 0.207 6.841 -1.164) 6.942 5.529 ( -9.452 7.928 1.754) 12.461 6.016 ( 3.834 -2.907 12.727) 13.606 13.883 ( -23.495 -8.914 5.969) 25.828 14.419 ( 7.249 4.134 -0.480) 8.359 14.791 ( -4.256 3.577 9.621) 11.111 24.266 ( 0.380 -2.529 -6.701) 7.173 24.471 ( 3.879 3.115 -0.782) 5.036 25.234 ( -5.265 0.367 -0.206) 5.282 25.450 ( -0.133 -2.029 -0.164) 2.040 25.530 ( -0.144 -2.131 0.873) 2.308 48.000 ( -21.683 13.732 0.815) 25.679 49.926 ( 12.939 -22.778 15.197) 30.286 56.750 ( 0.639 4.771 0.942) 4.905 56.865 ( 0.452 1.509 0.898) 1.813 ======================= Grid point 51 (28/165) ======================= q-point: (-0.23 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 804 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 11.246 6.635 -11.059) 17.112 2.075 ( 6.348 24.229 -1.827) 25.113 3.031 ( 16.082 0.514 -3.612) 16.491 4.028 ( -1.965 -11.994 0.833) 12.182 4.108 ( -4.203 -7.056 -3.695) 9.006 4.368 ( -2.554 -6.829 -16.655) 18.181 5.017 ( -3.237 3.150 -5.620) 7.210 5.621 ( -3.178 11.955 9.328) 15.493 6.038 ( 4.855 -3.539 14.066) 15.295 13.179 ( -23.716 -14.189 -14.776) 31.338 14.650 ( 4.440 7.113 0.202) 8.387 14.784 ( -8.779 8.742 11.325) 16.786 24.241 ( 2.390 -3.259 -5.193) 6.581 24.623 ( 4.110 4.002 2.405) 6.220 25.155 ( -3.389 0.433 -0.196) 3.422 25.389 ( 0.491 -4.640 -0.222) 4.671 25.466 ( -1.085 -2.792 0.709) 3.078 47.967 ( -14.166 19.150 0.668) 23.830 49.583 ( 5.764 -28.474 6.482) 29.765 56.794 ( -0.187 0.738 -0.572) 0.952 56.925 ( -1.275 3.283 2.759) 4.474 ======================= Grid point 54 (29/165) ======================= q-point: (-0.23 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 9.871 5.832 -6.222) 13.045 2.618 ( 4.827 19.640 0.387) 20.229 3.183 ( 1.445 -2.643 1.121) 3.214 3.784 ( -0.747 -9.936 -0.987) 10.013 3.916 ( -2.567 -5.254 -2.113) 6.217 4.203 ( 1.052 -7.164 -21.573) 22.756 5.015 ( -3.631 3.638 -5.682) 7.662 5.783 ( -1.592 8.116 10.692) 13.517 6.068 ( 5.214 -3.500 13.591) 14.971 12.534 ( -16.098 -9.762 -29.445) 34.950 14.770 ( -12.182 12.363 13.812) 22.181 14.851 ( -0.193 7.169 0.394) 7.183 24.227 ( 2.971 -3.529 -4.615) 6.525 24.759 ( 2.727 2.636 4.180) 5.644 25.131 ( 0.200 0.538 -0.152) 0.594 25.291 ( 0.116 -5.858 -0.015) 5.859 25.400 ( -0.354 -2.239 0.252) 2.281 48.192 ( -0.981 18.654 0.191) 18.681 49.110 ( -2.598 -22.990 2.135) 23.234 56.801 ( 0.621 -0.357 -0.754) 1.040 56.922 ( -2.555 0.987 1.847) 3.304 ======================= Grid point 55 (30/165) ======================= q-point: (-0.23 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 1.569 -1.569 -2.731) 3.519 2.958 ( -2.455 2.455 -1.546) 3.800 3.056 ( -4.188 4.188 4.242) 7.285 3.664 ( 4.366 -4.366 -2.890) 6.818 3.836 ( 1.489 -1.489 -1.332) 2.491 4.148 ( 4.864 -4.864 -22.435) 23.466 5.016 ( -3.738 3.738 -5.825) 7.866 5.847 ( -3.286 3.286 11.349) 12.264 6.089 ( 3.945 -3.945 12.804) 13.967 12.271 ( -2.642 2.642 -34.486) 34.688 14.769 ( -13.880 13.880 15.260) 24.863 14.924 ( -4.253 4.253 0.034) 6.015 24.221 ( 3.345 -3.345 -4.414) 6.469 24.813 ( 0.040 -0.040 4.626) 4.626 25.175 ( 1.927 -1.927 -0.431) 2.759 25.196 ( 1.518 -1.518 0.368) 2.179 25.374 ( 1.286 -1.286 0.062) 1.820 48.580 ( 0.158 -0.158 -0.229) 0.320 48.649 ( 0.052 -0.052 1.047) 1.049 56.803 ( 0.862 -0.862 -0.668) 1.390 56.901 ( -1.353 1.353 1.151) 2.233 ======================= Grid point 61 (31/165) ======================= q-point: ( 0.28 -0.03 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -9.385 20.236 9.195) 24.127 1.418 ( -11.824 7.353 16.183) 21.348 2.051 ( -25.815 4.606 17.157) 31.337 4.344 ( 2.667 -9.235 -1.321) 9.703 4.416 ( 4.883 -5.492 3.641) 8.201 4.542 ( 1.209 -1.655 8.122) 8.376 4.931 ( -4.166 8.277 -2.128) 9.508 5.712 ( 7.619 5.224 -3.349) 9.826 5.958 ( -0.787 -5.281 -5.847) 7.918 14.266 ( -0.365 1.839 -2.898) 3.451 14.304 ( 11.682 -6.253 -8.521) 15.754 14.813 ( -1.402 1.569 -19.215) 19.330 24.298 ( 3.626 -3.262 9.742) 10.895 24.404 ( -2.752 2.556 2.439) 4.478 25.336 ( 4.918 0.257 0.277) 4.932 25.453 ( 0.120 -2.176 -0.109) 2.182 25.529 ( -0.115 -1.289 -0.833) 1.539 48.438 ( 21.887 15.205 -1.272) 26.680 49.581 ( -22.057 -20.061 -20.047) 35.928 56.718 ( -2.854 6.027 -2.238) 7.034 56.862 ( 0.361 -0.003 0.187) 0.406 ======================= Grid point 64 (32/165) ======================= q-point: (-0.34 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 -7.184 -7.750) 10.567 1.833 ( 0.000 -5.625 -13.116) 14.271 2.798 ( -0.000 -22.028 -12.164) 25.164 4.416 ( -0.000 1.408 1.211) 1.857 4.533 ( 0.000 3.396 -7.717) 8.431 4.666 ( 0.000 -0.282 -2.604) 2.619 4.722 ( -0.000 -2.899 7.241) 7.800 5.534 ( 0.000 4.534 0.868) 4.616 5.842 ( 0.000 7.261 2.792) 7.779 13.627 ( -0.000 14.958 20.894) 25.696 14.389 ( -0.000 -7.094 -0.546) 7.115 14.608 ( -0.000 -7.069 13.144) 14.925 24.416 ( 0.000 3.267 -6.268) 7.068 24.482 ( 0.000 -2.253 -2.780) 3.578 25.234 ( 0.000 5.239 -0.197) 5.243 25.471 ( 0.000 0.237 -0.218) 0.322 25.536 ( -0.000 -0.264 0.808) 0.850 47.853 ( 0.000 20.312 0.341) 20.315 49.847 ( -0.000 -16.408 13.573) 21.294 56.680 ( -0.000 -2.029 0.499) 2.089 56.865 ( 0.000 0.570 -1.010) 1.160 ======================= Grid point 65 (33/165) ======================= q-point: ( 0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 16.110 5.868) 17.145 0.945 ( -0.000 11.854 22.609) 25.528 1.746 ( 0.000 37.018 8.483) 37.977 4.335 ( -0.000 -6.452 5.378) 8.399 4.422 ( -0.000 -2.381 1.747) 2.953 4.628 ( 0.000 1.095 -0.763) 1.335 4.852 ( 0.000 2.204 -1.749) 2.813 5.616 ( -0.000 -10.791 1.254) 10.863 6.165 ( 0.000 5.004 -7.786) 9.255 14.223 ( 0.000 7.078 0.279) 7.083 14.666 ( -0.000 -21.274 -10.128) 23.562 14.977 ( -0.000 -8.313 -4.573) 9.488 24.146 ( -0.000 -0.304 9.642) 9.646 24.324 ( 0.000 3.850 1.634) 4.182 25.328 ( -0.000 -4.971 0.128) 4.973 25.476 ( -0.000 -0.541 -0.174) 0.568 25.561 ( 0.000 0.614 -0.628) 0.878 48.276 ( -0.000 -20.782 -0.207) 20.783 50.341 ( 0.000 15.949 -29.237) 33.305 56.656 ( 0.000 2.272 -0.325) 2.295 56.866 ( 0.000 -0.218 -0.765) 0.795 ======================= Grid point 66 (34/165) ======================= q-point: ( 0.16 -0.04 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 4.748 14.791 13.809) 20.784 1.378 ( 22.450 11.993 3.993) 25.763 2.441 ( 3.337 29.808 4.879) 30.388 4.186 ( -2.346 -6.629 6.238) 9.400 4.301 ( -7.074 -3.283 0.823) 7.842 4.437 ( -15.476 0.519 1.405) 15.549 4.912 ( 3.071 -1.543 3.492) 4.900 5.601 ( 14.638 -8.012 -4.206) 17.209 6.224 ( -3.152 5.186 -8.022) 10.059 13.931 ( -20.708 -28.777 -0.004) 35.453 14.412 ( 4.280 7.408 0.258) 8.560 14.928 ( 13.236 -12.657 -4.657) 18.897 24.155 ( -3.375 3.916 4.397) 6.786 24.461 ( 4.655 5.146 0.306) 6.946 25.230 ( 0.313 -5.222 0.129) 5.233 25.448 ( -2.083 -0.243 0.078) 2.099 25.544 ( -2.136 -0.186 -0.558) 2.215 48.013 ( 14.420 -22.139 -0.497) 26.426 50.207 ( -28.541 6.436 -12.171) 31.688 56.761 ( 4.091 -0.254 -0.245) 4.106 56.897 ( 4.291 0.354 -1.989) 4.742 ======================= Grid point 67 (35/165) ======================= q-point: (-0.34 -0.04 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 19.609 -5.956 -10.438) 22.999 1.691 ( 4.228 -15.374 -12.506) 20.264 2.421 ( 1.752 -14.560 -19.288) 24.230 4.303 ( -8.954 2.114 2.789) 9.613 4.483 ( -7.485 4.796 -3.244) 9.463 4.701 ( 4.727 -1.528 -5.783) 7.624 4.848 ( 10.311 -4.756 3.816) 11.979 5.547 ( 0.452 -1.553 13.134) 13.234 6.003 ( -6.558 12.588 -9.533) 17.098 13.948 ( 4.954 12.586 23.903) 27.465 14.287 ( 3.275 -7.197 0.485) 7.922 14.366 ( -4.740 -10.502 25.469) 27.954 24.452 ( 1.160 -1.942 -3.890) 4.500 24.485 ( -2.932 5.624 -8.000) 10.209 25.342 ( 0.418 5.027 -0.303) 5.054 25.452 ( -2.374 -0.290 -0.034) 2.391 25.513 ( -1.163 0.072 0.735) 1.377 48.411 ( 14.135 21.692 1.396) 25.929 49.272 ( -16.370 -22.492 11.906) 30.260 56.680 ( 4.180 -3.124 1.694) 5.487 56.879 ( -0.522 1.093 -1.353) 1.816 ======================= Grid point 69 (36/165) ======================= q-point: ( 0.16 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 6.399 15.851 9.659) 19.635 2.053 ( 24.537 8.944 0.616) 26.124 2.977 ( 3.497 17.833 1.841) 18.266 3.980 ( -7.026 -6.127 7.772) 12.137 4.054 ( -10.521 -2.313 -1.281) 10.848 4.156 ( -12.281 -1.304 5.343) 13.456 4.926 ( 3.285 -2.938 3.470) 5.609 5.774 ( 13.869 -3.986 -5.843) 15.569 6.256 ( -4.191 5.536 -8.006) 10.598 12.915 ( -22.751 -29.181 10.836) 38.556 14.649 ( 7.126 4.942 0.069) 8.672 14.952 ( 17.106 -15.628 -5.773) 23.878 24.159 ( -4.613 4.544 3.045) 7.156 24.663 ( 5.182 4.926 -1.534) 7.312 25.151 ( 0.382 -3.319 0.136) 3.344 25.386 ( -4.550 0.468 0.137) 4.576 25.478 ( -2.996 -1.175 -0.452) 3.249 47.978 ( 19.345 -14.746 -0.399) 24.328 49.695 ( -31.771 3.331 -4.502) 32.261 56.784 ( 0.535 -0.326 0.335) 0.711 56.975 ( 3.963 -2.563 -2.151) 5.186 ======================= Grid point 70 (37/165) ======================= q-point: ( 0.16 -0.04 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 6.217 14.538 5.392) 16.706 2.626 ( 18.779 6.195 -0.446) 19.779 3.219 ( 0.210 2.182 -2.513) 3.335 3.691 ( -9.579 -5.092 10.231) 14.912 3.854 ( -9.046 1.640 2.395) 9.500 3.945 ( -7.441 0.101 4.208) 8.549 4.931 ( 3.562 -3.428 2.963) 5.764 5.945 ( 9.484 -2.626 -5.819) 11.433 6.278 ( -4.734 5.665 -7.643) 10.626 12.063 ( -13.290 -19.819 17.780) 29.758 14.847 ( 7.211 0.451 -0.057) 7.225 14.977 ( 18.934 -18.021 -6.713) 26.987 24.156 ( -4.927 4.742 2.590) 7.313 24.823 ( 3.126 2.877 -2.327) 4.844 25.129 ( 0.499 0.264 0.111) 0.575 25.291 ( -5.755 0.179 0.032) 5.757 25.404 ( -2.442 -0.486 -0.177) 2.496 48.195 ( 18.663 -1.231 -0.138) 18.704 49.147 ( -24.421 -3.554 -1.508) 24.724 56.789 ( -0.218 0.482 0.432) 0.683 56.953 ( 0.767 -3.342 -1.267) 3.655 ======================= Grid point 72 (38/165) ======================= q-point: (-0.34 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 5.830 18.804 -2.732) 19.876 1.965 ( 4.548 4.090 -8.683) 10.621 3.157 ( 15.128 -1.901 -6.476) 16.565 4.240 ( -1.845 -11.080 0.165) 11.234 4.351 ( -1.704 -10.782 -2.495) 11.198 4.684 ( -0.966 3.864 -10.972) 11.672 4.957 ( 0.756 11.076 3.685) 11.698 5.384 ( -8.300 1.259 -5.514) 10.044 5.787 ( 2.362 -1.921 15.935) 16.223 13.365 ( -15.659 3.234 5.926) 17.052 14.546 ( 4.443 3.741 -0.396) 5.822 14.616 ( -0.915 -4.407 3.492) 5.696 24.377 ( 0.286 -1.246 -3.740) 3.952 24.541 ( 2.345 1.577 -0.185) 2.832 25.151 ( -3.371 0.284 -0.142) 3.386 25.454 ( 0.072 -1.542 -0.241) 1.562 25.508 ( -0.299 -2.812 0.708) 2.915 47.646 ( -12.790 11.868 0.396) 17.453 49.887 ( 6.559 -17.002 8.262) 20.009 56.747 ( 0.506 3.418 0.494) 3.491 56.862 ( 0.062 0.184 -0.057) 0.202 ======================= Grid point 73 (39/165) ======================= q-point: ( 0.16 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -3.523 3.523 2.300) 5.487 2.935 ( 3.112 -3.112 0.780) 4.470 3.146 ( 2.556 -2.556 -5.368) 6.472 3.522 ( -1.514 1.514 12.375) 12.559 3.787 ( -5.671 5.671 3.219) 8.642 3.878 ( -3.838 3.838 4.319) 6.937 4.932 ( 3.598 -3.598 2.838) 5.827 6.013 ( 4.701 -4.701 -5.847) 8.854 6.289 ( -5.077 5.077 -7.262) 10.212 11.730 ( 3.349 -3.349 20.036) 20.588 14.924 ( 4.195 -4.195 -0.011) 5.932 14.985 ( 19.333 -19.333 -7.226) 28.280 24.154 ( -4.899 4.899 2.429) 7.341 24.882 ( 0.117 -0.117 -2.467) 2.472 25.168 ( -1.857 1.857 0.284) 2.641 25.202 ( -1.577 1.577 -0.208) 2.239 25.375 ( -1.343 1.343 -0.052) 1.900 48.579 ( -0.283 0.283 -0.039) 0.402 48.666 ( -0.036 0.036 -0.638) 0.640 56.792 ( -0.667 0.667 0.432) 1.038 56.921 ( 1.419 -1.419 -0.834) 2.173 ======================= Grid point 76 (40/165) ======================= q-point: (-0.34 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 2.518 10.105 -2.353) 10.676 2.175 ( 6.489 19.709 -0.045) 20.750 3.265 ( 2.260 -4.628 -1.611) 5.396 3.991 ( -0.682 -11.116 0.114) 11.138 4.115 ( -0.727 -10.388 -2.065) 10.616 4.712 ( -0.004 -0.323 -19.681) 19.683 5.059 ( -4.234 4.515 -6.326) 8.851 5.399 ( -1.325 8.403 8.897) 12.310 5.823 ( 5.793 -2.853 17.274) 18.442 13.143 ( -12.511 2.141 -17.814) 21.874 14.429 ( -8.854 -2.157 4.947) 10.369 14.710 ( 0.213 6.955 0.019) 6.958 24.365 ( 1.726 -2.264 -3.075) 4.190 24.629 ( 2.455 2.300 3.463) 4.828 25.124 ( 0.085 0.430 -0.079) 0.446 25.405 ( 0.422 -5.188 -0.220) 5.210 25.436 ( -0.524 -2.304 0.503) 2.415 47.816 ( -0.503 18.607 0.103) 18.614 49.520 ( -2.636 -23.324 2.813) 23.640 56.807 ( 0.012 2.234 -0.660) 2.330 56.864 ( -0.661 0.360 1.271) 1.477 ======================= Grid point 77 (41/165) ======================= q-point: ( 0.66 -0.04 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 0.976 4.888 1.317) 5.155 2.676 ( 3.761 19.338 2.708) 19.886 3.083 ( -9.348 -5.837 0.389) 11.027 3.819 ( 2.869 -7.987 -0.326) 8.493 3.954 ( 2.301 -7.022 -2.383) 7.764 4.695 ( 2.730 -3.468 -23.556) 23.966 5.062 ( -5.241 5.471 -7.887) 10.937 5.516 ( -1.608 5.026 13.864) 14.834 5.880 ( 6.080 -3.997 16.062) 17.633 12.990 ( -5.837 1.267 -38.253) 38.716 14.258 ( -11.566 6.398 12.915) 18.480 14.809 ( -4.226 6.992 0.157) 8.171 24.355 ( 2.190 -2.516 -3.065) 4.529 24.701 ( 1.237 0.952 5.556) 5.771 25.174 ( 3.854 0.668 0.006) 3.912 25.286 ( -0.547 -6.027 0.023) 6.052 25.404 ( 1.034 -1.857 0.061) 2.127 48.303 ( 12.086 18.668 -0.259) 22.240 48.938 ( -12.185 -20.817 0.306) 24.123 56.834 ( 0.860 -0.358 -1.059) 1.410 56.855 ( -1.465 1.208 0.989) 2.141 ======================= Grid point 83 (42/165) ======================= q-point: ( 0.16 -0.04 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -9.340 9.340 19.855) 23.847 0.881 ( -18.962 18.962 7.040) 27.725 1.210 ( -20.883 20.883 17.792) 34.478 4.409 ( 3.189 -3.189 1.058) 4.633 4.436 ( 2.686 -2.686 5.411) 6.611 4.486 ( 5.740 -5.740 -0.089) 8.119 4.864 ( -4.760 4.760 -0.974) 6.802 5.901 ( -2.730 2.730 -5.483) 6.705 6.007 ( 2.098 -2.098 -2.603) 3.947 14.153 ( -4.306 4.306 0.351) 6.100 14.811 ( 15.169 -15.169 -7.332) 22.670 15.125 ( -1.380 1.380 -12.313) 12.467 24.167 ( 5.622 -5.622 14.183) 16.260 24.297 ( -2.646 2.646 2.575) 4.542 25.399 ( 1.738 -1.738 0.214) 2.467 25.470 ( 0.774 -0.774 -0.873) 1.400 25.540 ( 0.092 -0.092 -0.452) 0.470 48.723 ( 1.069 -1.069 -0.231) 1.530 49.781 ( -7.329 7.329 -39.386) 40.727 56.694 ( -5.335 5.335 -2.864) 8.070 56.871 ( 0.097 -0.097 -0.570) 0.586 ======================= Grid point 85 (43/165) ======================= q-point: (-0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.000 -1.588 -4.725) 4.985 2.067 ( 0.000 0.916 -6.147) 6.215 3.288 ( -0.000 -11.577 -3.829) 12.194 4.368 ( -0.000 -0.232 2.261) 2.273 4.547 ( -0.000 0.489 4.043) 4.072 4.694 ( 0.000 -1.399 -1.539) 2.080 4.714 ( 0.000 0.991 -2.668) 2.846 5.390 ( -0.000 -2.681 13.140) 13.410 5.739 ( 0.000 11.784 -13.975) 18.281 13.095 ( -0.000 2.849 13.630) 13.925 14.512 ( -0.000 -4.320 -0.303) 4.330 14.543 ( -0.000 -11.599 13.115) 17.508 24.451 ( 0.000 3.013 -3.488) 4.609 24.553 ( 0.000 -0.426 -1.701) 1.753 25.150 ( 0.000 3.382 -0.093) 3.383 25.471 ( 0.000 0.242 -0.218) 0.326 25.529 ( -0.000 -0.180 0.313) 0.361 47.523 ( 0.000 12.272 0.188) 12.274 49.922 ( -0.000 -9.977 4.469) 10.933 56.704 ( -0.000 -1.166 0.225) 1.188 56.873 ( 0.000 0.491 -0.699) 0.854 ======================= Grid point 86 (44/165) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 17.109 0.000) 17.109 0.380 ( 0.000 19.435 0.000) 19.435 0.863 ( 0.000 43.670 0.000) 43.670 4.397 ( -0.000 -5.021 -0.000) 5.021 4.438 ( -0.000 -1.234 -0.000) 1.234 4.624 ( 0.000 0.364 0.000) 0.364 4.847 ( 0.000 1.216 0.000) 1.216 5.786 ( -0.000 -8.278 -0.000) 8.278 6.153 ( 0.000 5.346 0.000) 5.346 14.106 ( 0.000 4.319 0.000) 4.319 15.103 ( -0.000 -12.064 -0.000) 12.064 15.171 ( -0.000 -5.227 -0.000) 5.227 23.959 ( 0.000 2.687 0.000) 2.687 24.243 ( 0.000 2.383 0.000) 2.383 25.406 ( -0.000 -2.966 -0.000) 2.966 25.496 ( -0.000 -0.977 -0.000) 0.977 25.553 ( 0.000 0.824 0.000) 0.824 48.616 ( -0.000 -13.078 -0.000) 13.078 50.674 ( 0.000 0.932 0.000) 0.932 56.619 ( 0.000 1.680 0.000) 1.680 56.881 ( -0.000 -0.076 -0.000) 0.076 ======================= Grid point 87 (45/165) ======================= q-point: ( 0.05 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 7.165 16.026 0.000) 17.555 1.087 ( 27.853 13.123 -0.000) 30.790 1.735 ( 7.534 36.767 0.000) 37.531 4.257 ( -2.263 -7.100 -0.000) 7.452 4.351 ( -4.921 -2.627 0.000) 5.578 4.428 ( -14.804 -1.053 0.000) 14.841 4.884 ( 1.805 0.423 -0.000) 1.854 5.817 ( 15.060 -9.328 -0.000) 17.715 6.193 ( -5.484 6.761 0.000) 8.706 14.264 ( 4.331 7.160 0.000) 8.368 14.464 ( -22.644 -24.862 -0.000) 33.629 15.190 ( 9.749 -6.936 -0.000) 11.964 24.021 ( -1.028 3.548 0.000) 3.694 24.354 ( 4.304 4.960 0.000) 6.567 25.330 ( 0.074 -4.813 -0.000) 4.814 25.458 ( -2.158 -0.863 0.000) 2.324 25.549 ( -1.439 0.231 0.000) 1.458 48.466 ( 15.894 -21.861 -0.000) 27.028 50.264 ( -35.909 3.221 0.000) 36.053 56.769 ( 5.828 0.124 -0.000) 5.829 56.913 ( 4.860 0.987 -0.000) 4.959 ======================= Grid point 88 (46/165) ======================= q-point: (-0.45 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 17.453 -2.779 -8.033) 19.412 2.098 ( 4.003 -3.183 -10.344) 11.539 2.981 ( -2.367 -15.299 -7.840) 17.353 4.221 ( -9.887 0.410 3.098) 10.369 4.437 ( -10.622 3.932 -0.387) 11.333 4.748 ( 9.983 -4.632 6.560) 12.812 4.912 ( 10.178 1.195 -5.539) 11.649 5.319 ( -2.410 -2.377 13.215) 13.641 5.966 ( -4.620 14.568 -14.986) 21.405 13.261 ( 9.061 5.316 25.622) 27.692 14.174 ( -6.154 -18.467 22.730) 29.926 14.442 ( 4.220 -6.917 -0.524) 8.119 24.499 ( -2.216 3.019 -3.183) 4.914 24.568 ( 1.289 1.130 -5.637) 5.892 25.242 ( 0.451 5.411 -0.174) 5.433 25.461 ( -1.991 -0.076 -0.400) 2.033 25.498 ( -2.123 0.115 0.584) 2.205 47.967 ( 12.020 20.626 0.693) 23.882 49.490 ( -15.415 -18.078 6.166) 24.545 56.705 ( 3.293 -2.261 0.948) 4.105 56.884 ( -0.451 1.020 -1.177) 1.622 ======================= Grid point 89 (47/165) ======================= q-point: (-0.45 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 8.880 -8.880 -9.170) 15.550 2.058 ( 12.947 -12.947 -10.276) 20.996 2.765 ( 3.178 -3.178 -10.804) 11.701 4.117 ( -5.040 5.040 2.300) 7.489 4.365 ( -7.787 7.787 -0.036) 11.013 4.807 ( 8.017 -8.017 7.564) 13.629 5.059 ( 4.603 -4.603 -9.667) 11.655 5.238 ( -0.925 0.925 16.913) 16.964 6.070 ( -11.091 11.091 -14.987) 21.694 13.571 ( 4.055 -4.055 41.511) 41.905 13.752 ( 5.510 -5.510 15.060) 16.956 14.415 ( 6.855 -6.855 -0.609) 9.714 24.501 ( -1.912 1.912 -2.162) 3.462 24.602 ( -1.282 1.282 -7.741) 7.950 25.346 ( -2.344 2.344 -0.589) 3.367 25.389 ( -2.169 2.169 0.352) 3.088 25.483 ( -1.041 1.041 0.241) 1.492 48.662 ( -1.203 1.203 -0.206) 1.714 48.779 ( -1.926 1.926 6.855) 7.376 56.721 ( 3.544 -3.544 1.764) 5.314 56.891 ( -0.987 0.987 -1.306) 1.912 ======================= Grid point 90 (48/165) ======================= q-point: ( 0.05 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 9.022 15.786 0.000) 18.182 1.844 ( 25.237 11.325 -0.000) 27.662 2.518 ( 9.429 26.274 0.000) 27.914 4.032 ( -6.438 -7.776 -0.000) 10.096 4.109 ( -13.603 -2.468 0.000) 13.825 4.169 ( -6.320 -4.166 0.000) 7.570 4.923 ( 2.238 -0.602 -0.000) 2.318 5.935 ( 12.517 -6.159 -0.000) 13.951 6.223 ( -4.825 6.451 0.000) 8.056 13.404 ( -28.077 -30.621 -0.000) 41.545 14.524 ( 7.157 7.469 0.000) 10.344 15.255 ( 11.353 -7.662 -0.000) 13.696 24.046 ( -2.593 3.034 0.000) 3.991 24.570 ( 6.029 5.886 -0.000) 8.426 25.234 ( 0.080 -4.939 -0.000) 4.939 25.382 ( -4.479 -0.257 0.000) 4.486 25.505 ( -2.266 -1.083 0.000) 2.511 48.367 ( 19.297 -22.920 -0.000) 29.961 49.632 ( -37.210 7.051 0.000) 37.872 56.794 ( 0.235 -0.805 -0.000) 0.839 57.045 ( 5.141 -1.171 -0.000) 5.273 ======================= Grid point 91 (49/165) ======================= q-point: ( 0.05 -0.05 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 9.896 15.671 0.000) 18.534 2.476 ( 18.835 9.480 -0.000) 21.086 3.081 ( 7.890 14.023 0.000) 16.090 3.698 ( -11.435 -8.750 0.000) 14.399 3.829 ( -10.685 -2.036 0.000) 10.877 3.978 ( -4.726 -3.874 0.000) 6.111 4.946 ( 2.094 -1.300 -0.000) 2.465 6.058 ( 8.958 -3.099 -0.000) 9.479 6.250 ( -3.968 5.283 0.000) 6.607 12.339 ( -22.360 -25.585 -0.000) 33.978 14.792 ( 7.306 4.924 -0.000) 8.811 15.323 ( 12.084 -8.997 -0.000) 15.065 24.048 ( -3.033 2.943 0.000) 4.226 24.776 ( 4.513 4.278 -0.000) 6.218 25.157 ( 0.280 -3.066 -0.000) 3.079 25.284 ( -5.281 0.200 0.000) 5.285 25.428 ( -2.546 -1.615 0.000) 3.015 48.357 ( 17.992 -14.732 -0.000) 23.254 49.134 ( -27.805 6.134 0.000) 28.473 56.782 ( -0.223 -0.201 0.000) 0.300 57.040 ( 0.131 -3.617 -0.000) 3.619 ======================= Grid point 94 (50/165) ======================= q-point: ( 0.05 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 6.071 10.784 0.000) 12.376 2.904 ( 9.386 4.736 -0.000) 10.513 3.314 ( -10.321 -5.224 0.000) 11.568 3.341 ( 4.834 -0.100 -0.000) 4.835 3.639 ( -8.053 2.529 0.000) 8.441 3.858 ( -1.978 -1.372 0.000) 2.408 4.955 ( 1.911 -1.691 -0.000) 2.552 6.135 ( 3.803 -2.004 -0.000) 4.298 6.278 ( -2.227 3.437 0.000) 4.096 11.675 ( -7.367 -11.086 -0.000) 13.310 14.963 ( 4.471 0.306 -0.000) 4.482 15.366 ( 11.770 -10.569 -0.000) 15.819 24.046 ( -3.096 3.027 0.000) 4.330 24.894 ( 1.682 1.468 -0.000) 2.232 25.134 ( -0.023 0.304 0.000) 0.305 25.198 ( -3.261 -0.040 0.000) 3.262 25.364 ( -1.670 -0.283 0.000) 1.694 48.494 ( 10.804 -0.632 -0.000) 10.823 48.777 ( -13.640 -1.721 0.000) 13.748 56.778 ( -0.382 0.300 0.000) 0.486 56.966 ( -0.383 -2.345 -0.000) 2.377 ======================= Grid point 96 (51/165) ======================= q-point: ( 0.55 -0.05 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 18.306 -0.000) 18.306 2.094 ( 0.000 3.876 -0.000) 3.876 3.372 ( 0.000 -3.399 -0.000) 3.399 4.220 ( 0.000 -11.710 0.000) 11.710 4.357 ( 0.000 -12.118 -0.000) 12.118 4.845 ( 0.000 10.312 0.000) 10.312 4.875 ( -0.000 10.575 -0.000) 10.575 5.401 ( 0.000 -3.144 -0.000) 3.144 5.595 ( 0.000 -0.650 -0.000) 0.650 13.142 ( 0.000 7.497 -0.000) 7.497 14.578 ( 0.000 -8.082 -0.000) 8.082 14.598 ( 0.000 4.256 -0.000) 4.256 24.416 ( 0.000 -0.556 -0.000) 0.556 24.566 ( -0.000 0.860 -0.000) 0.860 25.118 ( 0.000 0.220 -0.000) 0.220 25.458 ( 0.000 -1.042 -0.000) 1.042 25.497 ( 0.000 -3.350 -0.000) 3.350 47.515 ( 0.000 11.474 -0.000) 11.474 49.868 ( 0.000 -14.932 -0.000) 14.932 56.748 ( 0.000 3.079 -0.000) 3.079 56.864 ( 0.000 -0.479 -0.000) 0.479 ======================= Grid point 98 (52/165) ======================= q-point: ( 0.55 -0.05 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 804 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -3.772 17.084 3.534) 17.848 2.241 ( 2.368 12.895 5.211) 14.108 3.174 ( -10.621 -5.119 2.395) 12.031 4.002 ( 1.298 -10.538 -0.643) 10.637 4.161 ( 2.706 -10.393 -0.525) 10.752 5.012 ( -2.472 9.122 -4.676) 10.544 5.058 ( 1.276 6.597 2.594) 7.203 5.302 ( -1.949 -3.653 -8.018) 9.024 5.666 ( 7.368 -2.331 10.164) 12.768 13.379 ( 4.386 12.482 -13.386) 18.821 14.270 ( -9.711 -12.155 -8.105) 17.542 14.666 ( -4.359 6.953 0.246) 8.210 24.416 ( 1.444 -1.266 1.147) 2.237 24.587 ( 0.022 1.236 2.992) 3.237 25.161 ( 3.597 0.519 0.094) 3.636 25.399 ( -0.627 -5.296 0.234) 5.338 25.442 ( 0.958 -2.016 -0.339) 2.258 47.941 ( 12.634 18.643 -0.565) 22.527 49.386 ( -10.642 -22.871 -2.473) 25.346 56.805 ( -0.982 3.182 -0.401) 3.354 56.859 ( 0.684 -0.535 -0.148) 0.881 ======================= Grid point 101 (53/165) ======================= q-point: ( 0.55 -0.05 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -5.934 5.934 6.696) 10.736 2.534 ( -11.288 11.288 6.720) 17.321 2.914 ( -3.933 3.933 1.841) 5.859 3.907 ( 5.712 -5.712 -0.305) 8.083 4.082 ( 6.571 -6.571 -1.316) 9.386 5.080 ( -5.645 5.645 -0.307) 7.989 5.181 ( 1.694 -1.694 -21.158) 21.293 5.200 ( -2.088 2.088 10.585) 10.989 5.723 ( 5.745 -5.745 10.951) 13.636 13.712 ( -3.016 3.016 -40.040) 40.267 13.879 ( -0.980 0.980 10.387) 10.479 14.692 ( -7.017 7.017 0.346) 9.930 24.418 ( 1.623 -1.623 0.878) 2.457 24.602 ( -0.509 0.509 4.720) 4.775 25.252 ( 2.318 -2.318 0.606) 3.334 25.289 ( 2.786 -2.786 -0.400) 3.960 25.432 ( 1.560 -1.560 -0.216) 2.216 48.624 ( 0.708 -0.708 0.582) 1.158 48.680 ( 2.484 -2.484 -4.288) 5.543 56.823 ( -1.101 1.101 0.013) 1.558 56.866 ( -0.044 0.044 -1.213) 1.215 ======================= Grid point 107 (54/165) ======================= q-point: ( 0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.000 4.643 -1.364) 4.839 2.034 ( 0.000 6.477 2.277) 6.866 3.366 ( -0.000 3.591 3.860) 5.271 4.343 ( -0.000 -2.061 2.560) 3.287 4.421 ( -0.000 -2.082 9.905) 10.121 4.722 ( 0.000 2.466 -1.658) 2.971 4.762 ( 0.000 -0.726 -2.785) 2.878 5.221 ( -0.000 -5.893 10.226) 11.802 5.896 ( 0.000 6.995 -18.661) 19.929 13.046 ( -0.000 -13.605 2.057) 13.759 14.524 ( -0.000 -12.995 13.208) 18.529 14.555 ( 0.000 0.310 0.061) 0.316 24.431 ( 0.000 3.559 -0.834) 3.656 24.561 ( 0.000 1.681 -0.403) 1.729 25.116 ( 0.000 0.094 0.058) 0.111 25.470 ( 0.000 0.230 -0.083) 0.244 25.534 ( 0.000 -0.327 -0.321) 0.459 47.401 ( -0.000 -0.198 -0.037) 0.202 50.068 ( 0.000 -4.783 -4.731) 6.727 56.716 ( -0.000 -0.214 -0.075) 0.227 56.869 ( 0.000 0.644 -0.040) 0.646 ======================= Grid point 108 (55/165) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 0.000 -17.751) 17.751 0.344 ( 0.000 0.000 -17.751) 17.751 0.809 ( 0.000 0.000 -40.624) 40.624 4.471 ( 0.000 0.000 -1.895) 1.895 4.471 ( 0.000 0.000 -1.895) 1.895 4.611 ( -0.000 -0.000 0.907) 0.907 4.611 ( -0.000 -0.000 0.907) 0.907 5.838 ( -0.000 -0.000 5.133) 5.133 6.110 ( 0.000 0.000 -4.313) 4.313 14.067 ( 0.000 0.000 -0.386) 0.386 15.097 ( -0.000 -0.000 12.700) 12.700 15.097 ( -0.000 -0.000 12.700) 12.700 24.242 ( 0.000 0.000 -2.257) 2.257 24.605 ( 0.000 0.000 -2.212) 2.212 25.437 ( 0.000 0.000 -0.151) 0.151 25.437 ( 0.000 0.000 -0.151) 0.151 25.538 ( -0.000 -0.000 0.370) 0.370 48.745 ( -0.000 -0.000 0.206) 0.206 48.745 ( -0.000 -0.000 0.206) 0.206 56.597 ( -0.000 -0.000 0.424) 0.424 56.888 ( 0.000 0.000 -0.600) 0.600 ======================= Grid point 110 (56/165) ======================= q-point: (-0.56 -0.06 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 16.882 2.170 -4.915) 17.717 2.201 ( 3.543 6.680 -3.749) 8.440 3.285 ( -3.261 -8.139 0.500) 8.782 4.170 ( -9.371 -1.293 2.926) 9.902 4.342 ( -9.458 1.339 4.760) 10.672 4.682 ( 3.490 -0.422 5.988) 6.944 4.899 ( 4.293 -2.127 6.532) 8.101 5.217 ( 6.618 -0.849 -0.378) 6.683 6.046 ( -3.038 11.035 -18.477) 21.734 12.857 ( 4.094 -9.753 18.771) 21.545 14.161 ( -0.579 -21.683 18.943) 28.798 14.559 ( 4.234 -4.061 -0.235) 5.872 24.476 ( -3.328 4.087 -1.456) 5.467 24.627 ( 2.642 2.263 -3.677) 5.062 25.154 ( 0.276 3.544 -0.025) 3.554 25.466 ( -1.033 0.458 -0.333) 1.178 25.493 ( -3.323 -0.424 0.065) 3.350 47.633 ( 11.409 12.129 0.193) 16.653 49.738 ( -14.608 -13.399 -0.471) 19.828 56.730 ( 2.842 -1.497 0.274) 3.224 56.881 ( -0.546 1.046 -0.576) 1.313 ======================= Grid point 111 (57/165) ======================= q-point: (-0.56 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 14.150 -1.618 -6.720) 15.748 2.408 ( 11.067 -0.414 -7.923) 13.617 2.993 ( -5.378 -9.792 -1.349) 11.252 4.011 ( -6.677 1.909 1.894) 7.199 4.198 ( -10.021 5.242 3.923) 11.970 4.772 ( 7.195 -2.501 9.520) 12.192 4.874 ( -2.715 -0.223 14.585) 14.837 5.335 ( 7.423 -3.456 -8.977) 12.151 6.170 ( -7.493 11.285 -17.654) 22.252 12.817 ( 5.361 -4.958 38.848) 39.528 13.787 ( 8.727 -21.353 11.752) 25.889 14.561 ( 6.814 -6.770 -0.424) 9.615 24.477 ( -3.834 3.650 -1.008) 5.389 24.708 ( 0.937 1.619 -5.825) 6.118 25.256 ( 0.702 5.681 -0.117) 5.725 25.388 ( -5.507 -0.816 -0.002) 5.567 25.461 ( -1.496 1.188 -0.096) 1.913 48.257 ( 18.573 20.525 0.694) 27.690 49.053 ( -21.853 -18.930 1.078) 28.932 56.753 ( 3.381 -2.639 0.919) 4.387 56.888 ( -1.157 1.377 -0.787) 1.963 ======================= Grid point 112 (58/165) ======================= q-point: (-0.06 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 9.909 9.909 -17.332) 22.289 1.611 ( 18.260 18.260 -3.676) 26.084 2.065 ( 21.252 21.252 -5.477) 30.549 4.194 ( -7.465 -7.465 0.778) 10.586 4.269 ( -5.075 -5.075 -1.681) 7.372 4.274 ( -5.684 -5.684 -9.391) 12.361 4.960 ( 1.185 1.185 -4.036) 4.370 5.980 ( 0.549 0.549 7.604) 7.644 6.007 ( 2.400 2.400 6.295) 7.152 14.002 ( -25.332 -25.332 -2.465) 35.909 14.381 ( 7.140 7.140 -0.262) 10.101 15.196 ( 2.162 2.162 11.558) 11.955 24.081 ( -0.664 -0.664 -6.536) 6.603 24.457 ( 5.232 5.232 -0.220) 7.403 25.316 ( -2.439 -2.439 -0.279) 3.461 25.403 ( -2.394 -2.394 0.123) 3.388 25.520 ( -1.055 -1.055 0.513) 1.578 48.672 ( -1.486 -1.486 0.237) 2.115 49.521 ( -13.354 -13.354 13.181) 23.030 56.807 ( -0.051 -0.051 -0.090) 0.115 56.970 ( 4.317 4.317 4.622) 7.658 ======================= Grid point 113 (59/165) ======================= q-point: (-0.06 -0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 11.371 11.371 -11.836) 19.967 2.264 ( 15.260 15.260 -2.039) 21.677 2.778 ( 15.051 15.051 -0.767) 21.300 3.912 ( -6.788 -6.788 0.065) 9.600 4.001 ( -8.241 -8.241 -12.497) 17.088 4.069 ( -5.090 -5.090 -0.681) 7.230 4.988 ( 0.447 0.447 -3.604) 3.659 6.043 ( 2.544 2.544 7.388) 8.217 6.073 ( 1.006 1.006 6.993) 7.136 12.978 ( -25.972 -25.972 -11.638) 38.530 14.671 ( 7.392 7.392 -0.152) 10.455 15.281 ( 2.073 2.073 11.147) 11.526 24.065 ( -0.279 -0.279 -4.559) 4.576 24.665 ( 5.088 5.088 1.698) 7.393 25.222 ( -2.245 -2.245 -0.284) 3.188 25.301 ( -2.735 -2.735 0.010) 3.868 25.460 ( -1.943 -1.943 0.394) 2.776 48.618 ( -1.178 -1.178 0.127) 1.671 49.031 ( -10.515 -10.515 4.573) 15.558 56.792 ( -0.420 -0.420 -0.276) 0.655 57.055 ( -0.110 -0.110 3.069) 3.073 ======================= Grid point 116 (60/165) ======================= q-point: (-0.06 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 10.746 10.746 -7.085) 16.767 2.767 ( 10.393 10.393 -0.962) 14.729 3.175 ( 4.442 4.442 4.411) 7.676 3.678 ( -5.232 -5.232 -0.378) 7.409 3.690 ( -6.206 -6.206 -18.325) 20.319 3.900 ( -3.361 -3.361 0.243) 4.760 4.999 ( 0.165 0.165 -3.097) 3.105 6.092 ( 0.115 0.115 7.219) 7.220 6.150 ( 2.508 2.508 6.468) 7.377 12.128 ( -16.479 -16.479 -17.554) 29.176 14.913 ( 4.716 4.716 -0.062) 6.670 15.346 ( 1.233 1.233 11.250) 11.384 24.056 ( -0.176 -0.176 -3.944) 3.951 24.825 ( 2.994 2.994 2.486) 4.911 25.153 ( -1.232 -1.232 -0.242) 1.759 25.208 ( -1.857 -1.857 0.067) 2.627 25.384 ( -1.724 -1.724 0.145) 2.442 48.584 ( -0.571 -0.571 -0.052) 0.809 48.746 ( -4.417 -4.417 1.501) 6.425 56.780 ( -0.198 -0.198 -0.302) 0.412 56.999 ( -2.017 -2.017 1.528) 3.236 ======================= Grid point 117 (61/165) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -0.000 -0.000 -3.616) 3.616 2.997 ( 0.000 0.000 -0.412) 0.412 3.173 ( 0.000 0.000 2.068) 2.068 3.553 ( 0.000 0.000 -0.770) 0.770 3.605 ( 0.000 0.000 -18.209) 18.209 3.831 ( 0.000 0.000 0.754) 0.754 5.002 ( 0.000 0.000 -2.953) 2.953 6.092 ( 0.000 0.000 7.208) 7.208 6.203 ( 0.000 0.000 6.069) 6.069 11.797 ( 0.000 0.000 -19.445) 19.445 15.008 ( 0.000 0.000 -0.031) 0.031 15.371 ( 0.000 0.000 11.399) 11.399 24.053 ( 0.000 0.000 -3.755) 3.755 24.885 ( 0.000 0.000 2.594) 2.594 25.130 ( 0.000 0.000 -0.206) 0.206 25.170 ( 0.000 0.000 0.156) 0.156 25.347 ( 0.000 0.000 0.002) 0.002 48.573 ( 0.000 0.000 -0.141) 0.141 48.666 ( 0.000 0.000 0.639) 0.639 56.776 ( 0.000 0.000 -0.279) 0.279 56.952 ( 0.000 0.000 0.916) 0.916 ======================= Grid point 123 (62/165) ======================= q-point: ( 0.44 -0.06 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -7.384 11.870 9.218) 16.745 2.073 ( -5.536 18.074 8.386) 20.679 2.788 ( -17.973 0.774 7.924) 19.658 4.063 ( 3.413 -9.621 -0.889) 10.247 4.232 ( 5.052 -8.074 1.066) 9.584 4.768 ( 1.133 1.460 16.579) 16.682 5.103 ( -2.411 6.531 -1.720) 7.171 5.540 ( 3.804 1.555 -10.588) 11.357 5.724 ( 2.231 -4.423 -4.679) 6.814 13.725 ( 15.553 -0.278 -0.243) 15.557 14.427 ( -6.971 -3.894 -23.993) 25.287 14.548 ( -7.016 6.589 -0.927) 9.669 24.367 ( 1.930 -1.883 7.193) 7.682 24.530 ( -2.518 2.175 0.343) 3.345 25.247 ( 5.292 0.430 0.314) 5.319 25.386 ( -0.286 -4.900 0.090) 4.909 25.472 ( 1.050 -1.842 -0.672) 2.224 48.307 ( 22.023 19.268 -1.631) 29.308 49.215 ( -16.513 -26.012 -7.598) 31.733 56.801 ( -0.534 2.251 -0.735) 2.428 56.876 ( -0.636 1.583 -1.368) 2.187 ======================= Grid point 128 (63/165) ======================= q-point: ( 0.32 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 0.000 10.483 1.510) 10.592 1.731 ( -0.000 10.971 11.333) 15.773 3.027 ( 0.000 18.949 7.298) 20.306 4.273 ( -0.000 -4.126 10.336) 11.129 4.347 ( -0.000 -3.206 2.449) 4.035 4.692 ( 0.000 2.934 -0.993) 3.097 4.828 ( -0.000 -1.843 -1.000) 2.096 5.244 ( -0.000 -8.867 2.762) 9.287 6.120 ( 0.000 4.744 -14.840) 15.580 13.492 ( -0.000 -25.745 -6.487) 26.550 14.499 ( 0.000 4.829 0.322) 4.840 14.564 ( -0.000 -14.397 8.893) 16.922 24.345 ( 0.000 4.260 1.875) 4.654 24.506 ( 0.000 3.580 0.685) 3.645 25.145 ( -0.000 -3.247 0.139) 3.250 25.466 ( -0.000 0.074 0.073) 0.104 25.551 ( 0.000 -0.315 -0.711) 0.778 47.531 ( -0.000 -12.586 -0.196) 12.588 50.277 ( 0.000 0.282 -11.954) 11.957 56.714 ( 0.000 0.756 -0.257) 0.798 56.858 ( 0.000 0.443 -0.147) 0.467 ======================= Grid point 129 (64/165) ======================= q-point: (-0.18 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 -7.830 -15.062) 16.976 1.006 ( -0.000 -24.038 -13.259) 27.452 1.636 ( 0.000 -9.897 -32.548) 34.019 4.487 ( 0.000 1.073 -0.063) 1.075 4.527 ( 0.000 1.111 -4.269) 4.411 4.611 ( 0.000 -0.196 -1.496) 1.508 4.651 ( -0.000 -6.316 4.541) 7.779 5.714 ( -0.000 -1.156 9.009) 9.083 6.129 ( 0.000 8.799 -7.322) 11.447 14.120 ( -0.000 -4.226 -0.650) 4.276 14.638 ( -0.000 9.510 23.683) 25.521 14.766 ( -0.000 -2.760 22.236) 22.407 24.322 ( 0.000 -1.761 -3.861) 4.244 24.516 ( 0.000 11.352 -9.248) 14.642 25.411 ( 0.000 2.989 -0.247) 3.000 25.464 ( -0.000 -1.267 0.366) 1.319 25.533 ( -0.000 -0.460 0.674) 0.816 48.609 ( 0.000 13.088 0.338) 13.093 49.169 ( -0.000 -35.292 16.450) 38.937 56.604 ( -0.000 -1.788 0.724) 1.929 56.887 ( 0.000 1.415 -1.103) 1.795 ======================= Grid point 131 (65/165) ======================= q-point: ( 0.32 -0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 17.715 7.479 -1.709) 19.305 1.994 ( 2.974 12.858 5.137) 14.162 3.263 ( -1.148 5.709 4.143) 7.147 4.142 ( -6.001 -2.653 5.411) 8.504 4.227 ( -7.168 -2.449 6.077) 9.711 4.543 ( -11.341 2.974 3.551) 12.250 4.857 ( 3.644 -5.530 5.741) 8.765 5.305 ( 14.401 -1.979 -5.007) 15.374 6.212 ( -2.564 7.381 -15.617) 17.463 12.918 ( -7.408 -24.498 10.153) 27.534 14.288 ( 9.149 -22.194 10.986) 26.400 14.596 ( 4.323 0.505 0.104) 4.354 24.394 ( -4.422 5.306 0.608) 6.934 24.623 ( 3.919 3.792 -1.993) 5.806 25.116 ( 0.201 0.165 0.094) 0.276 25.457 ( -1.488 0.567 0.034) 1.593 25.511 ( -3.024 -0.763 -0.537) 3.165 47.517 ( 11.545 -0.561 -0.084) 11.559 50.013 ( -16.932 -8.069 -5.939) 19.674 56.749 ( 2.726 -0.625 0.024) 2.797 56.875 ( 0.457 0.410 -0.603) 0.860 ======================= Grid point 132 (66/165) ======================= q-point: ( 0.32 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 804 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 12.494 4.483 -2.835) 13.573 2.357 ( 12.972 11.277 -0.653) 17.201 3.189 ( -4.037 -7.822 0.651) 8.827 3.971 ( -7.692 -0.762 0.927) 7.785 4.023 ( -9.572 0.550 8.054) 12.522 4.439 ( -9.138 6.286 11.872) 16.247 4.821 ( 5.459 -6.638 5.618) 10.268 5.544 ( 12.027 -2.049 -7.400) 14.269 6.299 ( -5.504 9.226 -15.244) 18.650 12.360 ( -5.802 -17.180 29.070) 34.262 14.087 ( 18.394 -25.757 4.861) 32.021 14.674 ( 6.875 -3.914 -0.134) 7.912 24.397 ( -5.348 5.162 0.518) 7.451 24.760 ( 2.752 2.789 -3.842) 5.487 25.161 ( 0.499 3.776 0.054) 3.809 25.403 ( -5.632 -0.494 0.028) 5.653 25.445 ( -1.862 0.648 -0.325) 1.998 47.929 ( 18.526 11.891 0.059) 22.014 49.393 ( -22.821 -14.701 -1.934) 27.215 56.783 ( 2.727 -1.462 0.514) 3.136 56.880 ( -0.570 0.360 -0.821) 1.062 ======================= Grid point 134 (67/165) ======================= q-point: (-0.18 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 9.720 7.765 -14.658) 19.226 1.939 ( 8.115 23.672 -5.197) 25.558 2.643 ( 22.800 5.068 -6.485) 24.240 4.078 ( -3.519 -10.769 0.768) 11.355 4.200 ( -5.278 -6.281 -2.192) 8.492 4.436 ( -3.997 -4.714 -16.273) 17.407 5.057 ( -0.687 2.507 -4.963) 5.602 5.706 ( -5.645 9.278 9.058) 14.142 5.944 ( 5.169 -4.146 12.678) 14.305 13.633 ( -22.753 -16.491 -7.860) 29.179 14.531 ( 7.291 7.050 -0.265) 10.146 14.880 ( -1.410 5.063 19.095) 19.805 24.217 ( 0.023 -2.293 -7.530) 7.871 24.542 ( 4.201 4.035 1.089) 5.926 25.241 ( -5.104 0.258 -0.310) 5.120 25.384 ( 0.013 -4.639 -0.093) 4.640 25.487 ( -1.044 -2.065 0.763) 2.436 48.337 ( -22.608 19.413 1.406) 29.832 49.386 ( 13.424 -30.274 9.575) 34.473 56.802 ( -0.577 0.595 -0.329) 0.892 56.930 ( 1.020 4.240 3.878) 5.836 ======================= Grid point 135 (68/165) ======================= q-point: (-0.68 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 0.621 -0.621 -4.222) 4.312 2.812 ( 8.219 -8.219 -7.063) 13.601 2.868 ( 0.979 -0.979 3.813) 4.056 3.869 ( -5.147 5.147 3.751) 8.189 3.936 ( -4.270 4.270 5.648) 8.268 4.415 ( -8.478 8.478 14.292) 18.655 4.811 ( 6.675 -6.675 5.441) 10.896 5.645 ( 6.483 -6.483 -7.990) 12.161 6.338 ( -8.334 8.334 -14.807) 18.925 12.124 ( 4.842 -4.842 36.417) 37.056 14.014 ( 24.311 -24.311 1.871) 34.432 14.703 ( 6.751 -6.751 -0.226) 9.550 24.394 ( -5.287 5.287 0.414) 7.489 24.815 ( -0.138 0.138 -4.269) 4.274 25.270 ( -2.773 2.773 0.550) 3.961 25.274 ( -2.375 2.375 -0.481) 3.393 25.434 ( -1.631 1.631 -0.215) 2.316 48.599 ( -0.895 0.895 0.374) 1.319 48.657 ( -0.400 0.400 -0.914) 1.075 56.795 ( 2.252 -2.252 0.722) 3.266 56.877 ( -1.042 1.042 -0.737) 1.648 ======================= Grid point 137 (69/165) ======================= q-point: (-0.18 -0.08 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 10.014 7.829 -10.822) 16.694 2.511 ( 6.705 19.524 -1.838) 20.725 3.052 ( 11.288 1.917 0.145) 11.450 3.821 ( -3.095 -8.923 -0.110) 9.445 3.986 ( -4.465 -5.647 -0.884) 7.254 4.233 ( -3.813 -6.771 -22.423) 23.732 5.067 ( -1.746 1.902 -5.720) 6.276 5.814 ( -1.969 7.585 11.664) 14.052 5.974 ( 4.868 -2.538 12.994) 14.106 12.884 ( -19.642 -15.701 -24.173) 34.880 14.794 ( 4.656 7.314 0.258) 8.674 14.941 ( -4.338 6.795 19.346) 20.958 24.187 ( 1.086 -2.140 -6.410) 6.844 24.697 ( 3.625 3.557 3.643) 6.250 25.163 ( -3.253 0.395 -0.272) 3.288 25.286 ( 0.257 -5.490 -0.034) 5.496 25.418 ( -1.409 -2.249 0.426) 2.688 48.342 ( -14.122 18.247 0.726) 23.084 49.051 ( 8.211 -24.931 3.442) 26.474 56.795 ( -0.063 -0.307 -0.638) 0.711 56.968 ( -1.928 0.834 2.935) 3.610 ======================= Grid point 138 (70/165) ======================= q-point: (-0.18 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 6.130 4.171 -5.652) 9.324 2.916 ( 3.854 10.466 -0.663) 11.173 3.139 ( -1.102 -1.411 2.421) 3.011 3.631 ( -0.838 -5.729 -1.306) 5.936 3.838 ( -1.617 -2.759 0.106) 3.200 4.093 ( 0.728 -4.049 -25.282) 25.615 5.070 ( -1.869 1.977 -5.914) 6.510 5.878 ( -0.554 1.734 13.177) 13.302 6.031 ( 2.497 -0.026 11.332) 11.604 12.380 ( -8.596 -5.779 -32.778) 34.376 14.959 ( -1.789 5.846 7.088) 9.360 14.975 ( -4.585 5.987 13.281) 15.273 24.173 ( 1.557 -1.946 -5.962) 6.462 24.798 ( 1.469 1.414 4.666) 5.092 25.140 ( 0.261 0.169 -0.247) 0.397 25.195 ( -0.108 -3.554 0.143) 3.558 25.362 ( -0.185 -1.501 0.073) 1.514 48.491 ( -0.543 11.147 0.099) 11.160 48.752 ( -1.095 -12.932 1.019) 13.018 56.790 ( 0.400 -0.563 -0.541) 0.877 56.930 ( -1.667 0.021 1.499) 2.242 ======================= Grid point 144 (71/165) ======================= q-point: ( 0.32 -0.08 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -8.647 8.647 16.120) 20.234 1.714 ( -16.827 16.827 6.795) 24.748 2.236 ( -16.212 16.212 12.204) 25.974 4.177 ( 6.965 -6.965 -0.980) 9.899 4.307 ( 5.678 -5.678 2.103) 8.301 4.505 ( 2.819 -2.819 13.542) 14.116 5.037 ( -2.941 2.941 2.591) 4.900 5.830 ( -1.762 1.762 -11.794) 12.055 5.834 ( 2.390 -2.390 -5.301) 6.286 14.032 ( 17.891 -17.891 -0.183) 25.303 14.387 ( -7.055 7.055 0.404) 9.986 14.861 ( -2.651 2.651 -22.931) 23.235 24.240 ( 2.336 -2.336 9.284) 9.854 24.464 ( -3.679 3.679 0.559) 5.233 25.324 ( 2.416 -2.416 0.486) 3.451 25.400 ( 2.251 -2.251 -0.214) 3.190 25.507 ( 1.043 -1.043 -0.766) 1.662 48.666 ( 1.446 -1.446 -0.300) 2.067 49.226 ( 6.543 -6.543 -15.581) 18.122 56.803 ( -1.346 1.346 -0.935) 2.120 56.885 ( -2.914 2.914 -3.051) 5.128 ======================= Grid point 148 (72/165) ======================= q-point: ( 0.21 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 15.235 2.717) 15.476 1.202 ( -0.000 14.790 16.022) 21.805 2.410 ( 0.000 30.883 5.452) 31.361 4.209 ( -0.000 -6.301 6.286) 8.900 4.368 ( -0.000 -3.145 1.696) 3.573 4.659 ( 0.000 2.113 -0.710) 2.229 4.859 ( -0.000 -1.278 0.727) 1.470 5.416 ( -0.000 -9.750 -0.704) 9.776 6.256 ( 0.000 4.621 -8.194) 9.407 14.177 ( -0.000 -28.253 -7.231) 29.164 14.371 ( 0.000 7.117 0.368) 7.126 14.752 ( -0.000 -15.225 1.880) 15.340 24.197 ( 0.000 4.883 4.034) 6.334 24.407 ( 0.000 4.624 0.993) 4.729 25.227 ( -0.000 -5.161 0.108) 5.162 25.467 ( -0.000 -0.312 0.046) 0.316 25.567 ( 0.000 0.060 -0.556) 0.559 47.864 ( -0.000 -20.455 -0.178) 20.455 50.510 ( 0.000 3.143 -15.337) 15.656 56.695 ( 0.000 1.698 -0.239) 1.715 56.864 ( 0.000 -0.033 -0.794) 0.795 ======================= Grid point 149 (73/165) ======================= q-point: (-0.29 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 -6.636 -12.328) 14.001 1.652 ( 0.000 -14.942 -13.191) 19.932 2.408 ( 0.000 -15.801 -20.531) 25.907 4.436 ( -0.000 0.688 2.985) 3.063 4.596 ( 0.000 2.064 -5.935) 6.284 4.644 ( -0.000 -4.276 7.021) 8.221 4.670 ( 0.000 0.637 -4.462) 4.508 5.543 ( -0.000 -2.145 11.797) 11.990 6.070 ( 0.000 14.194 -10.076) 17.407 13.890 ( -0.000 11.891 28.822) 31.178 14.249 ( -0.000 -6.904 -0.565) 6.927 14.425 ( -0.000 -10.958 25.058) 27.350 24.440 ( 0.000 -1.954 -4.122) 4.562 24.516 ( 0.000 6.968 -8.068) 10.661 25.336 ( 0.000 5.041 -0.250) 5.047 25.474 ( 0.000 -0.103 -0.151) 0.183 25.528 ( -0.000 -0.527 0.812) 0.968 48.263 ( 0.000 20.765 0.373) 20.768 49.442 ( -0.000 -24.605 13.398) 28.017 56.634 ( -0.000 -2.594 0.735) 2.696 56.884 ( 0.000 1.374 -1.468) 2.011 ======================= Grid point 150 (74/165) ======================= q-point: (-0.29 -0.09 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 11.419 -11.419 -12.774) 20.590 1.314 ( 12.650 -12.650 -13.752) 22.565 2.256 ( 3.868 -3.868 -25.798) 26.372 4.361 ( -4.163 4.163 3.425) 6.812 4.580 ( -5.109 5.109 -4.201) 8.358 4.625 ( 6.373 -6.373 3.110) 9.534 4.758 ( 4.197 -4.197 -3.752) 7.022 5.510 ( 1.721 -1.721 13.746) 13.960 6.226 ( -9.308 9.308 -11.941) 17.772 14.124 ( -1.532 1.532 27.825) 27.909 14.162 ( 3.166 -3.166 12.133) 12.932 14.206 ( 3.508 -3.508 22.124) 22.673 24.421 ( 1.153 -1.153 -4.682) 4.958 24.602 ( -5.695 5.695 -7.701) 11.144 25.413 ( -1.583 1.583 -0.444) 2.282 25.448 ( -0.451 0.451 0.244) 0.684 25.517 ( -0.275 0.275 0.526) 0.655 48.711 ( -1.069 1.069 0.284) 1.538 48.912 ( 5.475 -5.475 9.525) 12.275 56.618 ( 2.820 -2.820 1.318) 4.201 56.902 ( -1.088 1.088 -1.546) 2.181 ======================= Grid point 151 (75/165) ======================= q-point: ( 0.21 -0.09 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 4.167 16.982 8.766) 19.560 1.605 ( 18.884 11.413 1.593) 22.122 2.929 ( 1.567 20.111 3.490) 20.472 4.072 ( -3.061 -4.967 6.714) 8.895 4.232 ( -6.933 -3.763 1.336) 8.000 4.460 ( -17.781 1.813 0.782) 17.891 4.859 ( 3.345 -3.868 3.597) 6.252 5.471 ( 16.647 -5.422 -4.179) 17.999 6.326 ( -2.732 5.700 -8.457) 10.558 13.342 ( -20.197 -31.716 3.926) 37.805 14.534 ( 4.684 4.080 0.021) 6.212 14.603 ( 17.445 -20.393 1.450) 26.876 24.255 ( -4.945 6.180 1.895) 8.139 24.561 ( 5.080 5.108 -0.561) 7.226 25.145 ( 0.231 -3.267 0.102) 3.277 25.448 ( -1.889 0.239 0.097) 1.907 25.536 ( -2.617 -0.639 -0.495) 2.739 47.659 ( 12.433 -13.470 -0.220) 18.332 50.249 ( -22.996 -2.243 -7.213) 24.205 56.755 ( 2.582 -0.267 0.021) 2.596 56.894 ( 3.276 -0.437 -1.202) 3.517 ======================= Grid point 152 (76/165) ======================= q-point: ( 0.21 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 4.675 17.211 5.481) 18.658 2.213 ( 22.796 7.706 -0.953) 24.082 3.207 ( 0.743 5.389 0.717) 5.488 3.883 ( -8.756 -3.745 8.465) 12.741 4.004 ( -7.721 -2.799 -0.483) 8.227 4.177 ( -15.499 3.671 4.589) 16.576 4.851 ( 4.560 -4.855 3.057) 7.329 5.710 ( 14.590 -2.796 -4.951) 15.659 6.376 ( -4.960 7.105 -8.396) 12.065 12.368 ( -17.856 -27.083 14.570) 35.561 14.556 ( 23.485 -24.821 -1.182) 34.191 14.708 ( 7.097 0.481 0.122) 7.114 24.264 ( -6.132 6.194 1.468) 8.838 24.750 ( 4.420 4.038 -1.903) 6.282 25.120 ( 0.379 0.226 0.087) 0.450 25.398 ( -4.685 0.644 0.114) 4.730 25.456 ( -3.075 -0.924 -0.361) 3.231 47.821 ( 18.722 -1.168 -0.107) 18.758 49.660 ( -27.043 -7.061 -2.849) 28.095 56.783 ( 1.003 0.042 0.413) 1.086 56.923 ( 2.107 -2.467 -1.213) 3.464 ======================= Grid point 155 (77/165) ======================= q-point: ( 0.21 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 1.445 11.538 1.400) 11.712 2.731 ( 16.726 4.787 -0.519) 17.406 3.149 ( -1.785 -8.845 -3.220) 9.580 3.634 ( -9.452 -0.155 11.099) 14.579 3.871 ( -3.777 0.354 -0.357) 3.810 4.034 ( -11.487 8.374 6.691) 15.711 4.847 ( 5.087 -5.169 2.751) 7.757 5.879 ( 9.269 -4.453 -5.026) 11.445 6.406 ( -6.751 7.617 -7.950) 12.915 11.738 ( -4.142 -13.532 19.999) 24.499 14.539 ( 26.300 -26.754 -2.523) 37.601 14.813 ( 6.893 -3.951 -0.040) 7.945 24.263 ( -6.306 6.251 1.235) 8.965 24.865 ( 1.691 1.442 -2.297) 3.196 25.170 ( 0.534 3.905 0.111) 3.943 25.287 ( -5.898 -0.530 -0.018) 5.922 25.410 ( -2.088 1.014 -0.128) 2.324 48.304 ( 18.940 12.031 -0.126) 22.438 48.973 ( -22.028 -13.911 -0.881) 26.068 56.799 ( 0.236 0.255 0.540) 0.642 56.900 ( 0.718 -1.875 -0.835) 2.174 ======================= Grid point 157 (78/165) ======================= q-point: (-0.29 -0.09 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 7.585 11.349 -6.247) 15.012 2.135 ( 1.961 19.456 -4.777) 20.129 3.108 ( 13.438 -2.840 -4.057) 14.322 4.014 ( -1.769 -11.365 0.632) 11.519 4.153 ( -3.101 -9.304 -1.290) 9.891 4.734 ( -1.915 0.458 -19.367) 19.467 5.114 ( -1.205 5.238 -2.450) 5.907 5.449 ( -4.108 5.337 7.032) 9.737 5.741 ( 2.856 -2.470 14.799) 15.273 13.418 ( -15.605 0.984 -7.681) 17.421 14.508 ( 0.550 -4.449 14.534) 15.209 14.663 ( 4.473 6.844 0.115) 8.177 24.348 ( -0.021 -1.632 -5.314) 5.559 24.579 ( 2.607 2.282 1.623) 3.826 25.158 ( -3.487 0.486 -0.170) 3.525 25.394 ( 0.547 -4.875 -0.265) 4.912 25.452 ( -1.004 -2.460 0.665) 2.739 47.953 ( -13.384 18.885 0.724) 23.158 49.463 ( 8.358 -25.069 5.384) 26.968 56.804 ( 0.119 1.552 -0.413) 1.610 56.878 ( -0.448 1.750 1.853) 2.587 ======================= Grid point 158 (79/165) ======================= q-point: (-0.29 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 4.726 5.977 -3.673) 8.459 2.612 ( 2.758 20.498 0.216) 20.684 3.172 ( 0.749 -4.613 0.125) 4.675 3.792 ( -0.093 -9.087 -0.133) 9.088 3.943 ( -1.153 -7.396 -0.885) 7.538 4.671 ( -0.359 -3.155 -25.166) 25.366 5.144 ( -3.233 4.065 -7.109) 8.805 5.529 ( -0.256 4.175 15.760) 16.305 5.784 ( 4.018 -0.632 14.127) 14.701 13.142 ( -10.046 -2.157 -31.290) 32.934 14.427 ( -5.456 1.906 20.735) 21.525 14.850 ( 0.180 7.078 -0.002) 7.081 24.325 ( 0.961 -1.788 -5.020) 5.415 24.669 ( 2.049 1.802 4.671) 5.409 25.134 ( 0.106 0.578 -0.103) 0.597 25.291 ( 0.053 -5.969 0.008) 5.969 25.395 ( -0.181 -2.027 0.180) 2.043 48.188 ( -0.554 18.649 0.131) 18.658 49.072 ( -1.339 -21.571 1.511) 21.665 56.817 ( 0.704 -0.672 -0.867) 1.304 56.887 ( -1.620 1.337 1.582) 2.630 ======================= Grid point 161 (80/165) ======================= q-point: ( 0.71 -0.09 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -0.993 0.993 -0.831) 1.632 2.976 ( -5.873 5.873 3.962) 9.202 2.993 ( -1.809 1.809 -1.917) 3.196 3.694 ( 4.605 -4.605 -0.782) 6.560 3.855 ( 3.263 -3.263 -0.794) 4.682 4.635 ( 2.312 -2.312 -26.151) 26.355 5.154 ( -3.855 3.855 -8.039) 9.713 5.566 ( -0.445 0.445 17.943) 17.954 5.826 ( 1.596 -1.596 13.007) 13.202 13.013 ( -1.875 1.875 -40.606) 40.693 14.390 ( -6.413 6.413 23.745) 25.418 14.923 ( -4.339 4.339 0.069) 6.137 24.316 ( 1.494 -1.494 -4.995) 5.423 24.709 ( 0.138 -0.138 5.725) 5.728 25.184 ( 1.977 -1.977 -0.463) 2.834 25.188 ( 1.446 -1.446 0.462) 2.097 25.373 ( 1.245 -1.245 0.012) 1.761 48.590 ( 0.242 -0.242 -0.907) 0.970 48.627 ( 0.099 -0.099 1.114) 1.123 56.815 ( 1.039 -1.039 -0.380) 1.518 56.882 ( -1.185 1.185 0.511) 1.752 ======================= Grid point 168 (81/165) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 17.971 0.000) 17.971 0.746 ( 0.000 18.313 0.000) 18.313 1.667 ( 0.000 39.177 0.000) 39.177 4.277 ( -0.000 -6.938 -0.000) 6.938 4.404 ( -0.000 -2.315 -0.000) 2.315 4.637 ( 0.000 1.029 0.000) 1.029 4.863 ( 0.000 0.117 0.000) 0.117 5.611 ( -0.000 -9.457 -0.000) 9.457 6.251 ( 0.000 4.738 0.000) 4.738 14.220 ( 0.000 7.155 0.000) 7.155 14.765 ( -0.000 -22.579 -0.000) 22.579 15.013 ( -0.000 -11.308 -0.000) 11.308 24.035 ( 0.000 5.164 0.000) 5.164 24.308 ( 0.000 4.142 0.000) 4.142 25.327 ( -0.000 -4.961 -0.000) 4.961 25.478 ( -0.000 -0.814 -0.000) 0.814 25.567 ( 0.000 0.545 0.000) 0.545 48.278 ( -0.000 -20.789 -0.000) 20.789 50.690 ( 0.000 0.419 0.000) 0.419 56.659 ( 0.000 2.231 0.000) 2.231 56.878 ( -0.000 -0.200 -0.000) 0.200 ======================= Grid point 169 (82/165) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.000 -2.633 -9.230) 9.598 2.061 ( 0.000 -2.926 -10.648) 11.042 3.005 ( -0.000 -15.889 -8.537) 18.037 4.362 ( -0.000 -0.374 3.994) 4.011 4.550 ( -0.000 -0.967 7.522) 7.584 4.668 ( 0.000 -0.456 -2.779) 2.816 4.740 ( 0.000 1.677 -4.698) 4.988 5.343 ( -0.000 -2.416 13.154) 13.374 6.012 ( 0.000 15.812 -15.204) 21.936 13.170 ( -0.000 4.601 25.815) 26.222 14.236 ( -0.000 -19.381 25.136) 31.740 14.400 ( -0.000 -6.903 -0.562) 6.926 24.535 ( 0.000 5.542 -5.937) 8.122 24.541 ( 0.000 -0.748 -3.277) 3.361 25.237 ( 0.000 5.304 -0.172) 5.307 25.477 ( 0.000 0.298 -0.367) 0.472 25.523 ( -0.000 -0.401 0.545) 0.677 47.847 ( 0.000 20.243 0.300) 20.245 49.646 ( -0.000 -18.100 7.191) 19.476 56.670 ( -0.000 -2.285 0.480) 2.335 56.889 ( 0.000 1.107 -1.311) 1.716 ======================= Grid point 170 (83/165) ======================= q-point: (-0.40 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 16.940 -2.806 -11.392) 20.606 1.923 ( 3.008 -15.413 -11.762) 19.620 2.752 ( -0.568 -7.022 -14.200) 15.851 4.238 ( -7.290 1.459 3.874) 8.383 4.530 ( -8.381 5.612 -0.824) 10.120 4.639 ( 8.341 -6.472 7.276) 12.822 4.925 ( 8.570 -0.197 -7.193) 11.190 5.270 ( -1.662 -2.514 13.818) 14.143 6.252 ( -7.074 14.300 -15.013) 21.907 13.366 ( 10.225 5.190 35.401) 37.212 13.797 ( -3.946 -19.231 31.337) 36.978 14.305 ( 4.196 -6.824 -0.710) 8.042 24.522 ( -0.461 -0.103 -3.736) 3.766 24.636 ( -1.914 5.251 -7.191) 9.107 25.347 ( 0.551 5.138 -0.259) 5.174 25.454 ( -2.704 -0.640 -0.102) 2.781 25.503 ( -0.973 0.354 0.333) 1.087 48.387 ( 12.816 21.349 1.105) 24.925 49.105 ( -14.745 -20.528 5.763) 25.924 56.652 ( 3.097 -3.131 1.191) 4.562 56.908 ( -0.708 1.383 -1.577) 2.214 ======================= Grid point 171 (84/165) ======================= q-point: ( 0.10 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 4.645 18.205 0.000) 18.789 1.345 ( 23.491 13.388 -0.000) 27.038 2.394 ( 3.908 30.657 0.000) 30.905 4.119 ( -2.725 -6.852 -0.000) 7.374 4.291 ( -5.542 -3.466 0.000) 6.536 4.428 ( -18.173 0.792 0.000) 18.190 4.874 ( 2.485 -1.576 -0.000) 2.942 5.648 ( 16.356 -8.004 -0.000) 18.209 6.305 ( -3.348 5.235 0.000) 6.214 13.924 ( -24.953 -30.639 -0.000) 39.514 14.409 ( 4.336 7.479 0.000) 8.645 14.973 ( 16.877 -15.586 -0.000) 22.973 24.110 ( -3.605 5.670 0.000) 6.719 24.458 ( 5.232 5.646 0.000) 7.697 25.229 ( 0.290 -5.207 -0.000) 5.215 25.447 ( -2.107 -0.296 0.000) 2.128 25.550 ( -2.140 -0.203 0.000) 2.150 48.018 ( 14.677 -22.316 -0.000) 26.710 50.336 ( -31.520 2.464 0.000) 31.616 56.763 ( 3.720 -0.467 -0.000) 3.749 56.920 ( 5.581 -0.231 -0.000) 5.586 ======================= Grid point 172 (85/165) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 460 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 6.587 18.223 0.000) 19.377 2.047 ( 24.492 9.831 -0.000) 26.392 2.959 ( 4.695 18.445 0.000) 19.033 3.892 ( -8.099 -6.462 0.000) 10.362 4.087 ( -6.649 -4.211 0.000) 7.870 4.093 ( -16.638 0.610 0.000) 16.649 4.891 ( 3.437 -2.668 -0.000) 4.351 5.833 ( 14.375 -4.462 -0.000) 15.052 6.336 ( -4.479 5.720 0.000) 7.265 12.804 ( -25.401 -31.103 -0.000) 40.158 14.649 ( 7.107 5.035 -0.000) 8.710 15.008 ( 19.923 -17.955 -0.000) 26.820 24.129 ( -5.126 5.416 0.000) 7.457 24.678 ( 5.595 5.187 -0.000) 7.630 25.150 ( 0.361 -3.294 -0.000) 3.313 25.385 ( -4.531 0.463 0.000) 4.555 25.482 ( -3.066 -1.213 0.000) 3.297 47.982 ( 19.416 -14.959 -0.000) 24.510 49.741 ( -33.169 2.275 0.000) 33.247 56.781 ( 0.495 -0.385 -0.000) 0.627 56.998 ( 4.144 -3.214 -0.000) 5.245 ======================= Grid point 175 (86/165) ======================= q-point: ( 0.10 -0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 6.545 16.573 0.000) 17.818 2.631 ( 18.433 6.751 -0.000) 19.630 3.257 ( 3.681 3.115 -0.000) 4.823 3.554 ( -13.345 -5.686 0.000) 14.506 3.840 ( -12.859 3.675 0.000) 13.374 3.915 ( -3.871 -2.589 0.000) 4.657 4.902 ( 3.593 -3.280 -0.000) 4.865 6.002 ( 9.840 -3.033 -0.000) 10.297 6.353 ( -5.153 5.793 0.000) 7.754 11.885 ( -14.297 -21.067 -0.000) 25.461 14.847 ( 7.120 0.562 -0.000) 7.142 15.041 ( 21.357 -20.039 -0.000) 29.286 24.130 ( -5.460 5.441 0.000) 7.708 24.846 ( 3.283 2.882 -0.000) 4.369 25.127 ( 0.483 0.287 -0.000) 0.562 25.290 ( -5.715 0.208 0.000) 5.719 25.406 ( -2.524 -0.536 0.000) 2.580 48.196 ( 18.667 -1.311 -0.000) 18.713 49.162 ( -25.017 -3.917 0.000) 25.322 56.784 ( -0.173 0.420 0.000) 0.455 56.966 ( 0.674 -3.672 -0.000) 3.734 ======================= Grid point 176 (87/165) ======================= q-point: ( 0.10 -0.10 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -4.233 4.233 0.000) 5.986 2.928 ( 3.354 -3.354 -0.000) 4.743 3.266 ( 5.531 -5.531 -0.000) 7.822 3.311 ( -5.283 5.283 0.000) 7.472 3.759 ( -8.950 8.950 0.000) 12.657 3.850 ( -0.586 0.586 0.000) 0.829 4.905 ( 3.546 -3.546 -0.000) 5.015 6.071 ( 5.110 -5.110 -0.000) 7.226 6.360 ( -5.404 5.404 0.000) 7.642 11.531 ( 3.640 -3.640 -0.000) 5.147 14.924 ( 4.174 -4.174 -0.000) 5.903 15.055 ( 21.344 -21.344 -0.000) 30.185 24.130 ( -5.501 5.501 0.000) 7.780 24.906 ( 0.179 -0.179 -0.000) 0.253 25.165 ( -1.821 1.821 0.000) 2.575 25.204 ( -1.599 1.599 0.000) 2.262 25.376 ( -1.369 1.369 0.000) 1.936 48.579 ( -0.359 0.359 0.000) 0.508 48.672 ( -0.033 0.033 0.000) 0.047 56.788 ( -0.596 0.596 0.000) 0.843 56.930 ( 1.448 -1.448 -0.000) 2.048 ======================= Grid point 179 (88/165) ======================= q-point: ( 0.60 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -0.000 24.171 -0.000) 24.171 2.195 ( 0.000 6.242 0.000) 6.242 3.283 ( 0.000 -5.575 -0.000) 5.575 3.990 ( 0.000 -11.411 0.000) 11.411 4.134 ( -0.000 -10.673 -0.000) 10.673 5.036 ( 0.000 8.835 0.000) 8.835 5.044 ( 0.000 6.390 -0.000) 6.390 5.324 ( 0.000 -4.412 -0.000) 4.412 5.589 ( 0.000 0.392 -0.000) 0.392 13.335 ( 0.000 11.818 -0.000) 11.818 14.367 ( 0.000 -12.999 -0.000) 12.999 14.709 ( 0.000 6.973 -0.000) 6.973 24.402 ( 0.000 -0.832 -0.000) 0.832 24.587 ( -0.000 1.254 -0.000) 1.254 25.125 ( 0.000 0.441 -0.000) 0.441 25.408 ( 0.000 -5.665 -0.000) 5.665 25.430 ( -0.000 -1.775 0.000) 1.775 47.815 ( 0.000 18.584 -0.000) 18.584 49.491 ( 0.000 -22.574 -0.000) 22.574 56.815 ( 0.000 3.442 -0.000) 3.442 56.850 ( -0.000 -0.972 0.000) 0.972 ======================= Grid point 183 (89/165) ======================= q-point: ( 0.60 -0.10 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -2.989 6.244 4.161) 8.076 2.615 ( 0.017 19.818 3.278) 20.088 3.075 ( -9.158 -4.626 0.610) 10.278 3.822 ( 2.991 -7.939 -0.054) 8.484 3.986 ( 3.416 -7.626 -0.978) 8.414 5.133 ( 1.763 1.243 -8.257) 8.534 5.148 ( -1.399 3.901 2.799) 5.001 5.245 ( -1.700 -0.930 -0.350) 1.970 5.641 ( 2.661 -0.165 5.886) 6.462 13.624 ( 5.475 12.009 -15.211) 20.139 14.029 ( -7.789 -11.963 -0.350) 14.280 14.806 ( -4.401 7.072 0.189) 8.331 24.394 ( 0.799 -0.963 0.304) 1.287 24.609 ( -0.193 0.949 2.673) 2.843 25.172 ( 3.673 0.624 0.139) 3.728 25.286 ( -0.455 -5.927 -0.003) 5.945 25.405 ( 1.107 -1.858 -0.150) 2.168 48.312 ( 12.624 18.567 -0.627) 22.461 48.946 ( -11.106 -21.227 -1.270) 23.990 56.829 ( 0.033 -0.604 1.020) 1.186 56.869 ( -0.031 1.438 -1.834) 2.331 ======================= Grid point 192 (90/165) ======================= q-point: (-0.51 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 2.834 -5.587) 6.265 2.167 ( 0.000 6.766 -4.118) 7.921 3.317 ( -0.000 -7.977 0.799) 8.017 4.305 ( -0.000 -1.860 3.945) 4.362 4.396 ( -0.000 -0.472 9.734) 9.746 4.721 ( -0.000 -3.446 1.009) 3.591 4.776 ( 0.000 2.999 -3.416) 4.546 5.157 ( -0.000 -1.083 8.044) 8.116 6.077 ( 0.000 11.689 -18.552) 21.928 12.813 ( -0.000 -10.341 15.026) 18.241 14.170 ( -0.000 -23.209 24.458) 33.717 14.517 ( -0.000 -4.026 -0.239) 4.033 24.521 ( 0.000 5.667 -3.595) 6.712 24.589 ( 0.000 1.151 -1.922) 2.240 25.151 ( 0.000 3.474 -0.036) 3.475 25.476 ( 0.000 0.458 -0.318) 0.557 25.526 ( -0.000 -0.496 0.020) 0.496 47.520 ( 0.000 12.123 0.129) 12.124 49.886 ( -0.000 -13.713 -0.463) 13.720 56.700 ( -0.000 -1.403 0.138) 1.410 56.886 ( 0.000 1.125 -0.576) 1.264 ======================= Grid point 193 (91/165) ======================= q-point: (-0.51 -0.11 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 15.588 0.726 -8.378) 17.712 2.286 ( 3.303 0.262 -9.059) 9.645 3.081 ( -3.324 -10.701 -2.305) 11.440 4.153 ( -7.917 -0.447 3.743) 8.769 4.389 ( -7.385 3.598 5.919) 10.126 4.629 ( 4.929 -4.991 4.843) 8.525 4.901 ( 1.710 2.307 7.216) 7.766 5.198 ( 5.477 -1.655 -2.103) 6.096 6.290 ( -4.595 13.753 -17.407) 22.655 12.706 ( 5.312 -5.996 30.697) 31.725 13.680 ( 2.796 -27.116 27.348) 38.614 14.452 ( 4.178 -6.696 -0.484) 7.907 24.552 ( -3.737 3.310 -2.588) 5.623 24.679 ( 2.040 3.403 -5.338) 6.651 25.245 ( 0.449 5.492 -0.109) 5.511 25.469 ( -2.281 -0.360 -0.430) 2.349 25.490 ( -1.870 0.337 0.243) 1.916 47.957 ( 11.510 20.320 0.403) 23.357 49.415 ( -14.228 -19.229 1.774) 23.986 56.690 ( 2.744 -2.613 0.602) 3.836 56.906 ( -0.661 1.508 -1.003) 1.927 ======================= Grid point 196 (92/165) ======================= q-point: (-0.51 -0.11 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 7.211 -7.211 -8.992) 13.597 2.260 ( 11.185 -11.185 -10.396) 18.928 2.914 ( -1.077 1.077 -4.515) 4.765 4.064 ( -3.706 3.706 3.130) 6.105 4.331 ( -8.384 8.384 4.130) 12.556 4.647 ( 8.153 -8.153 7.810) 13.927 4.935 ( -3.753 3.753 13.420) 14.431 5.243 ( 5.813 -5.813 -8.568) 11.874 6.386 ( -10.561 10.561 -16.777) 22.461 12.729 ( 4.833 -4.833 44.082) 44.609 13.398 ( 17.408 -17.408 20.733) 32.186 14.427 ( 6.730 -6.730 -0.578) 9.535 24.546 ( -3.250 3.250 -2.493) 5.228 24.736 ( -1.336 1.336 -6.025) 6.314 25.357 ( -2.287 2.287 -0.542) 3.280 25.381 ( -2.233 2.233 0.447) 3.189 25.483 ( -1.083 1.083 -0.176) 1.541 48.669 ( -1.000 1.000 -0.507) 1.503 48.685 ( -1.681 1.681 3.112) 3.916 56.694 ( 3.384 -3.384 1.043) 4.898 56.915 ( -1.337 1.337 -1.121) 2.199 ======================= Grid point 205 (93/165) ======================= q-point: ( 0.49 -0.11 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -7.261 7.261 10.280) 14.530 2.415 ( -12.928 12.928 5.547) 19.106 2.861 ( -7.919 7.919 3.184) 11.642 3.910 ( 6.170 -6.170 -0.083) 8.726 4.093 ( 6.220 -6.220 0.062) 8.796 4.758 ( 2.199 -2.199 22.206) 22.422 5.179 ( -1.790 1.790 2.828) 3.795 5.567 ( 0.195 -0.195 -18.222) 18.224 5.671 ( -0.161 0.161 -5.785) 5.789 13.614 ( 10.695 -10.695 16.462) 22.356 14.419 ( -2.568 2.568 -32.121) 32.325 14.686 ( -7.080 7.080 0.031) 10.013 24.334 ( 1.340 -1.340 7.148) 7.395 24.576 ( -2.534 2.534 -1.497) 3.884 25.241 ( 2.288 -2.288 0.585) 3.289 25.296 ( 2.758 -2.758 -0.267) 3.909 25.439 ( 1.653 -1.653 -0.497) 2.389 48.617 ( 0.893 -0.893 0.187) 1.276 48.784 ( 4.576 -4.576 -6.370) 9.081 56.813 ( 0.188 -0.188 0.697) 0.746 56.910 ( -1.191 1.191 -3.151) 3.573 ======================= Grid point 211 (94/165) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.000 0.000 -17.794) 17.794 0.688 ( 0.000 0.000 -17.794) 17.794 1.556 ( 0.000 0.000 -35.924) 35.924 4.498 ( -0.000 -0.000 0.398) 0.398 4.498 ( -0.000 -0.000 0.398) 0.398 4.609 ( 0.000 0.000 -1.961) 1.961 4.609 ( 0.000 0.000 -1.961) 1.961 5.693 ( -0.000 -0.000 9.789) 9.789 6.234 ( 0.000 0.000 -8.408) 8.408 14.078 ( 0.000 0.000 -0.701) 0.701 14.731 ( -0.000 -0.000 24.930) 24.930 14.731 ( -0.000 -0.000 24.930) 24.930 24.305 ( 0.000 0.000 -4.146) 4.146 24.665 ( 0.000 0.000 -3.867) 3.867 25.441 ( 0.000 0.000 -0.258) 0.258 25.441 ( 0.000 0.000 -0.258) 0.258 25.529 ( -0.000 -0.000 0.524) 0.524 48.740 ( -0.000 -0.000 0.328) 0.328 48.740 ( -0.000 -0.000 0.328) 0.328 56.585 ( -0.000 -0.000 0.780) 0.780 56.904 ( 0.000 0.000 -1.093) 1.093 ======================= Grid point 212 (95/165) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.000 8.536 -1.944) 8.754 1.965 ( 0.000 13.115 4.765) 13.954 3.274 ( 0.000 6.229 5.062) 8.027 4.212 ( -0.000 -2.091 10.670) 10.873 4.285 ( -0.000 -3.151 3.133) 4.443 4.758 ( 0.000 3.832 -1.820) 4.242 4.766 ( -0.000 -4.558 2.241) 5.079 5.118 ( -0.000 -3.890 0.794) 3.970 6.238 ( 0.000 7.633 -15.873) 17.613 12.995 ( -0.000 -25.241 2.917) 25.409 14.194 ( -0.000 -23.954 19.224) 30.714 14.553 ( 0.000 0.593 0.082) 0.598 24.451 ( 0.000 6.453 -1.119) 6.549 24.571 ( 0.000 3.098 -0.571) 3.150 25.114 ( 0.000 0.172 0.086) 0.192 25.471 ( 0.000 0.443 -0.080) 0.450 25.542 ( -0.000 -0.640 -0.473) 0.796 47.402 ( -0.000 -0.366 -0.053) 0.370 50.186 ( -0.000 -9.482 -6.814) 11.677 56.718 ( -0.000 -0.395 -0.105) 0.409 56.871 ( 0.000 0.961 -0.201) 0.981 ======================= Grid point 213 (96/165) ======================= q-point: ( 0.38 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 15.860 5.460 -4.620) 17.398 2.250 ( 2.641 12.963 -1.161) 13.280 3.249 ( -2.148 -6.422 2.701) 7.290 4.105 ( -6.500 -1.381 4.124) 7.820 4.195 ( -5.978 -0.439 8.758) 10.612 4.610 ( -7.134 2.389 1.752) 7.725 4.750 ( -0.139 -4.111 6.769) 7.921 5.287 ( 13.890 -0.272 -4.612) 14.639 6.386 ( -3.279 10.539 -15.788) 19.263 12.475 ( -5.361 -21.057 19.663) 29.305 13.779 ( 12.430 -30.021 19.136) 37.709 14.563 ( 4.221 -3.801 -0.156) 5.682 24.502 ( -5.351 5.603 -1.185) 7.838 24.695 ( 3.932 3.671 -3.093) 6.205 25.154 ( 0.254 3.626 0.022) 3.635 25.471 ( -1.171 0.847 -0.182) 1.456 25.494 ( -3.259 -0.913 -0.225) 3.392 47.631 ( 11.354 11.962 0.078) 16.493 49.773 ( -14.968 -16.351 -2.710) 22.332 56.726 ( 2.623 -1.747 0.152) 3.155 56.891 ( -0.437 1.275 -0.477) 1.430 ======================= Grid point 216 (97/165) ======================= q-point: (-0.62 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 12.944 1.198 -6.582) 14.571 2.543 ( 9.456 5.058 -5.660) 12.125 2.986 ( -6.037 -10.136 1.617) 11.908 3.969 ( -5.287 0.620 2.380) 5.831 4.071 ( -8.984 4.559 8.936) 13.466 4.581 ( -7.138 7.561 8.354) 13.338 4.684 ( 4.908 -7.125 6.030) 10.546 5.487 ( 9.743 -4.000 -6.555) 12.406 6.494 ( -7.408 10.632 -15.011) 19.830 12.081 ( -0.165 -11.545 35.178) 37.025 13.545 ( 23.292 -29.498 12.632) 39.651 14.569 ( 6.738 -6.598 -0.313) 9.435 24.499 ( -5.440 5.251 -1.195) 7.655 24.805 ( 1.246 1.890 -4.049) 4.639 25.257 ( 0.708 5.772 0.015) 5.815 25.387 ( -5.602 -0.943 0.031) 5.681 25.465 ( -1.518 1.261 -0.298) 1.996 48.250 ( 18.561 20.272 0.131) 27.486 49.050 ( -21.621 -19.901 -0.523) 29.390 56.740 ( 3.204 -2.832 0.515) 4.307 56.902 ( -1.292 1.567 -0.604) 2.118 ======================= Grid point 218 (98/165) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 8.900 8.900 -13.907) 18.756 2.322 ( 14.319 14.319 -3.935) 20.629 2.806 ( 12.040 12.040 -2.218) 17.171 3.911 ( -6.507 -6.507 0.039) 9.203 4.084 ( -5.649 -5.649 -0.748) 8.024 4.331 ( -5.767 -5.767 -20.583) 22.140 5.082 ( 0.237 0.237 -5.665) 5.675 5.856 ( 2.693 2.693 11.001) 11.641 5.875 ( 0.617 0.617 13.279) 13.308 13.273 ( -20.076 -20.076 -17.605) 33.406 14.674 ( 7.300 7.300 -0.098) 10.324 14.958 ( 2.195 2.195 22.029) 22.247 24.185 ( -0.844 -0.844 -7.449) 7.544 24.621 ( 4.102 4.102 2.621) 6.366 25.230 ( -2.262 -2.262 -0.488) 3.236 25.299 ( -2.737 -2.737 0.116) 3.872 25.450 ( -1.805 -1.805 0.586) 2.620 48.616 ( -1.060 -1.060 0.083) 1.502 48.916 ( -7.555 -7.555 6.832) 12.682 56.800 ( -0.376 -0.376 -0.568) 0.778 56.982 ( 0.811 0.811 4.021) 4.182 ======================= Grid point 219 (99/165) ======================= q-point: (-0.13 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 8.015 8.015 -8.817) 14.360 2.795 ( 9.755 9.755 -1.919) 13.928 3.106 ( 3.288 3.288 2.718) 5.387 3.688 ( -4.896 -4.896 -0.563) 6.947 3.893 ( -3.922 -3.922 0.467) 5.566 4.125 ( -3.966 -3.966 -25.556) 26.164 5.087 ( 0.105 0.105 -5.857) 5.859 5.885 ( 0.048 0.048 13.956) 13.956 5.977 ( 2.891 2.891 10.811) 11.558 12.596 ( -13.481 -13.481 -29.571) 35.184 14.914 ( 4.672 4.672 0.301) 6.614 15.022 ( 1.104 1.104 21.803) 21.858 24.162 ( -0.402 -0.402 -6.691) 6.715 24.757 ( 2.682 2.682 4.372) 5.788 25.160 ( -1.270 -1.270 -0.414) 1.842 25.205 ( -1.922 -1.922 0.205) 2.725 25.380 ( -1.563 -1.563 0.214) 2.221 48.587 ( -0.461 -0.461 -0.219) 0.688 48.707 ( -3.239 -3.239 2.404) 5.173 56.789 ( -0.227 -0.227 -0.555) 0.641 56.961 ( -1.282 -1.282 2.238) 2.881 ======================= Grid point 222 (100/165) ======================= q-point: (-0.13 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -0.000 -0.000 -5.078) 5.078 3.009 ( 0.000 0.000 -0.865) 0.865 3.134 ( 0.000 0.000 1.942) 1.942 3.573 ( 0.000 0.000 -1.271) 1.271 3.811 ( 0.000 0.000 1.249) 1.249 4.053 ( 0.000 0.000 -26.612) 26.612 5.089 ( 0.000 0.000 -6.014) 6.014 5.885 ( 0.000 0.000 14.055) 14.055 6.039 ( 0.000 0.000 10.481) 10.481 12.323 ( 0.000 0.000 -33.631) 33.631 15.009 ( 0.000 0.000 -0.044) 0.044 15.042 ( 0.000 0.000 22.371) 22.371 24.154 ( 0.000 0.000 -6.460) 6.460 24.812 ( 0.000 0.000 4.823) 4.823 25.135 ( 0.000 0.000 -0.355) 0.355 25.166 ( 0.000 0.000 0.285) 0.285 25.347 ( 0.000 0.000 0.002) 0.002 48.578 ( 0.000 0.000 -0.364) 0.364 48.649 ( 0.000 0.000 1.068) 1.068 56.784 ( 0.000 0.000 -0.449) 0.449 56.929 ( 0.000 0.000 1.319) 1.319 ======================= Grid point 232 (101/165) ======================= q-point: (-0.24 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.000 -4.130 -16.085) 16.607 1.273 ( -0.000 -20.755 -14.310) 25.210 2.224 ( 0.000 -4.394 -27.398) 27.748 4.444 ( -0.000 0.228 3.960) 3.967 4.512 ( -0.000 -5.893 5.383) 7.981 4.666 ( 0.000 2.396 -5.395) 5.903 4.684 ( 0.000 0.663 -5.469) 5.509 5.492 ( -0.000 -2.480 13.357) 13.586 6.322 ( 0.000 10.551 -12.034) 16.004 14.070 ( -0.000 6.357 32.042) 32.666 14.139 ( -0.000 -3.964 1.153) 4.128 14.227 ( -0.000 -8.398 33.088) 34.137 24.410 ( 0.000 -1.146 -5.041) 5.169 24.665 ( 0.000 7.438 -6.650) 9.978 25.416 ( 0.000 3.014 -0.287) 3.027 25.462 ( -0.000 -1.107 -0.045) 1.108 25.521 ( -0.000 -0.151 0.507) 0.529 48.602 ( 0.000 13.114 0.344) 13.119 48.967 ( -0.000 -21.660 6.304) 22.559 56.588 ( -0.000 -1.918 0.932) 2.132 56.913 ( 0.000 1.412 -1.534) 2.085 ======================= Grid point 233 (102/165) ======================= q-point: ( 0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.000 13.359 0.483) 13.368 1.513 ( 0.000 17.286 9.903) 19.922 2.914 ( 0.000 20.782 4.016) 21.166 4.102 ( -0.000 -4.583 6.639) 8.067 4.303 ( -0.000 -3.562 1.778) 3.981 4.711 ( 0.000 3.336 -0.794) 3.429 4.808 ( -0.000 -3.907 1.940) 4.362 5.248 ( -0.000 -7.433 -1.727) 7.631 6.353 ( 0.000 5.712 -8.636) 10.354 13.583 ( -0.000 -32.537 -3.025) 32.677 14.381 ( -0.000 -23.309 8.372) 24.766 14.494 ( 0.000 5.020 0.202) 5.024 24.317 ( 0.000 7.293 0.973) 7.358 24.497 ( 0.000 4.601 0.282) 4.610 25.143 ( -0.000 -3.216 0.089) 3.218 25.465 ( 0.000 0.154 0.048) 0.161 25.563 ( 0.000 -0.462 -0.478) 0.665 47.534 ( -0.000 -12.692 -0.116) 12.693 50.487 ( 0.000 -5.364 -8.615) 10.149 56.718 ( 0.000 0.637 -0.155) 0.656 56.865 ( 0.000 0.272 -0.499) 0.568 ======================= Grid point 234 (103/165) ======================= q-point: ( 0.26 -0.14 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 17.376 9.831 -1.255) 20.004 1.887 ( 2.408 18.526 5.094) 19.363 3.195 ( 0.400 7.054 2.498) 7.494 4.001 ( -3.859 -2.247 6.697) 8.050 4.158 ( -7.020 -3.828 1.859) 8.209 4.511 ( -18.257 3.724 0.498) 18.640 4.765 ( 3.767 -5.784 3.444) 7.714 5.394 ( 17.558 -2.612 -3.551) 18.103 6.456 ( -3.068 7.940 -8.979) 12.372 12.726 ( -17.920 -31.582 8.424) 37.276 14.106 ( 21.447 -29.616 6.953) 37.221 14.594 ( 4.292 0.751 0.070) 4.357 24.385 ( -6.156 7.118 0.276) 9.414 24.655 ( 5.145 4.687 -1.235) 7.069 25.114 ( 0.185 0.218 0.070) 0.295 25.457 ( -1.683 0.700 0.030) 1.823 25.520 ( -2.919 -0.975 -0.373) 3.100 47.519 ( 11.597 -0.728 -0.060) 11.620 50.118 ( -18.417 -11.240 -4.262) 21.993 56.748 ( 2.336 -0.668 0.071) 2.430 56.888 ( 1.258 -0.032 -0.595) 1.392 ======================= Grid point 237 (104/165) ======================= q-point: ( 0.26 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 5.003 13.314 -0.517) 14.232 2.362 ( 18.322 9.405 -0.311) 20.597 3.181 ( -1.321 -7.563 0.074) 7.678 3.843 ( -10.643 -0.227 8.565) 13.663 3.956 ( -5.379 -1.870 0.657) 5.733 4.295 ( -15.195 8.174 3.854) 17.680 4.740 ( 5.761 -6.494 2.770) 9.112 5.657 ( 13.602 -2.988 -4.120) 14.523 6.535 ( -6.252 9.339 -8.645) 14.179 11.887 ( -10.996 -22.319 18.130) 30.785 13.998 ( 28.815 -32.349 3.747) 43.483 14.676 ( 6.851 -3.744 -0.062) 7.807 24.391 ( -6.790 6.793 0.135) 9.606 24.817 ( 3.205 2.965 -2.035) 4.817 25.160 ( 0.460 3.804 0.057) 3.832 25.402 ( -5.531 -0.397 0.040) 5.545 25.450 ( -2.071 0.510 -0.246) 2.147 47.929 ( 18.601 11.848 -0.029) 22.054 49.430 ( -23.713 -16.182 -1.596) 28.753 56.774 ( 2.273 -1.288 0.332) 2.633 56.895 ( -0.104 -0.214 -0.600) 0.646 ======================= Grid point 238 (105/165) ======================= q-point: ( 0.26 -0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -3.869 3.869 -3.360) 6.421 2.788 ( 3.145 -3.145 3.917) 5.927 2.937 ( 7.708 -7.708 -5.502) 12.211 3.700 ( -6.827 6.827 10.197) 14.043 3.890 ( -1.816 1.816 0.720) 2.667 4.232 ( -11.705 11.705 5.169) 17.341 4.734 ( 6.492 -6.492 2.593) 9.541 5.764 ( 7.558 -7.558 -4.252) 11.503 6.566 ( -8.710 8.710 -8.287) 14.846 11.550 ( 5.747 -5.747 21.367) 22.861 13.964 ( 32.060 -32.060 2.588) 45.413 14.707 ( 6.665 -6.665 -0.117) 9.426 24.391 ( -6.784 6.784 0.029) 9.594 24.878 ( 0.022 -0.022 -2.189) 2.189 25.260 ( -2.740 2.740 0.390) 3.895 25.282 ( -2.397 2.397 -0.279) 3.401 25.438 ( -1.711 1.711 -0.171) 2.426 48.598 ( -0.782 0.782 -0.172) 1.119 48.672 ( -0.313 0.313 -0.579) 0.729 56.783 ( 1.959 -1.959 0.422) 2.803 56.890 ( -0.663 0.663 -0.512) 1.068 ======================= Grid point 241 (106/165) ======================= q-point: (-0.24 -0.14 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 6.320 6.929 -7.920) 12.275 2.556 ( 3.695 19.901 -2.756) 20.428 3.060 ( 9.991 -1.743 -0.766) 10.170 3.822 ( -3.025 -8.296 -0.049) 8.831 3.994 ( -3.975 -7.085 -0.037) 8.124 4.704 ( -2.742 -2.972 -24.967) 25.292 5.185 ( -0.978 2.583 -5.522) 6.175 5.542 ( -1.252 2.859 16.782) 17.069 5.715 ( 3.245 0.589 11.572) 12.033 13.371 ( -13.105 -5.861 -24.342) 28.260 14.467 ( 0.988 0.297 27.880) 27.899 14.803 ( 4.545 7.107 -0.099) 8.437 24.318 ( -0.272 -1.322 -6.437) 6.577 24.625 ( 2.474 2.316 3.259) 4.701 25.168 ( -3.453 0.516 -0.245) 3.500 25.286 ( 0.344 -5.718 0.006) 5.728 25.410 ( -1.239 -2.008 0.359) 2.387 48.326 ( -13.407 18.438 0.812) 22.812 48.987 ( 9.802 -22.724 2.868) 24.914 56.810 ( 0.011 -0.399 -0.879) 0.966 56.913 ( -0.832 1.172 2.614) 2.983 ======================= Grid point 244 (107/165) ======================= q-point: (-0.24 -0.14 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 2.928 3.688 -3.710) 5.995 2.929 ( 2.522 11.570 -0.661) 11.861 3.103 ( -0.899 -2.182 1.362) 2.725 3.651 ( -0.210 -5.280 -0.769) 5.340 3.830 ( -0.757 -4.252 0.444) 4.342 4.614 ( -0.278 -2.308 -27.359) 27.458 5.207 ( -1.652 2.326 -7.748) 8.256 5.559 ( 0.543 -0.266 19.641) 19.651 5.801 ( 1.531 1.638 11.451) 11.669 13.083 ( -5.561 -3.126 -38.274) 38.802 14.481 ( -2.585 2.862 29.649) 29.898 14.965 ( 0.101 4.446 -0.024) 4.447 24.298 ( 0.418 -0.954 -6.339) 6.424 24.696 ( 1.160 0.991 5.403) 5.614 25.144 ( 0.161 0.379 -0.185) 0.452 25.193 ( -0.089 -3.804 0.125) 3.807 25.361 ( -0.094 -1.382 0.051) 1.386 48.489 ( -0.337 11.440 0.055) 11.445 48.734 ( -0.540 -12.481 0.736) 12.515 56.801 ( 0.354 -0.773 -0.500) 0.986 56.903 ( -0.975 0.356 1.147) 1.547 ======================= Grid point 253 (108/165) ======================= q-point: (-0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.000 -2.717 -13.151) 13.429 1.896 ( -0.000 -14.788 -12.276) 19.219 2.760 ( 0.000 -7.945 -15.194) 17.146 4.355 ( -0.000 -0.364 5.083) 5.096 4.489 ( -0.000 -4.827 7.684) 9.074 4.699 ( 0.000 3.327 -2.811) 4.355 4.775 ( 0.000 1.762 -5.942) 6.198 5.288 ( -0.000 -3.355 12.684) 13.120 6.323 ( 0.000 15.550 -14.893) 21.531 13.261 ( -0.000 4.594 35.358) 35.655 13.839 ( -0.000 -20.430 34.926) 40.462 14.263 ( -0.000 -6.814 -0.754) 6.856 24.526 ( 0.000 -0.797 -4.578) 4.646 24.658 ( 0.000 6.849 -6.555) 9.480 25.341 ( 0.000 5.090 -0.234) 5.096 25.478 ( 0.000 -0.291 -0.299) 0.418 25.515 ( -0.000 -0.281 0.474) 0.551 48.256 ( 0.000 20.788 0.305) 20.790 49.255 ( -0.000 -21.247 6.481) 22.213 56.619 ( -0.000 -2.848 0.757) 2.947 56.915 ( 0.000 1.569 -1.643) 2.271 ======================= Grid point 254 (109/165) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 19.175 0.000) 19.175 1.083 ( 0.000 16.560 0.000) 16.560 2.357 ( 0.000 31.776 0.000) 31.776 4.144 ( -0.000 -6.526 -0.000) 6.526 4.351 ( -0.000 -3.132 -0.000) 3.132 4.666 ( 0.000 2.096 0.000) 2.096 4.846 ( -0.000 -1.999 -0.000) 1.999 5.430 ( -0.000 -9.038 -0.000) 9.038 6.339 ( 0.000 4.614 0.000) 4.614 14.248 ( -0.000 -30.403 -0.000) 30.403 14.366 ( 0.000 7.479 0.000) 7.479 14.727 ( -0.000 -18.552 -0.000) 18.552 24.155 ( 0.000 7.182 0.000) 7.182 24.397 ( 0.000 4.980 0.000) 4.980 25.226 ( -0.000 -5.151 -0.000) 5.151 25.466 ( -0.000 -0.356 -0.000) 0.356 25.573 ( 0.000 0.027 0.000) 0.027 47.866 ( -0.000 -20.479 -0.000) 20.479 50.674 ( -0.000 -2.532 -0.000) 2.532 56.698 ( 0.000 1.655 0.000) 1.655 56.874 ( -0.000 -0.240 -0.000) 0.240 ======================= Grid point 255 (110/165) ======================= q-point: ( 0.15 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 3.203 19.867 0.000) 20.124 1.596 ( 19.890 12.391 -0.000) 23.434 2.895 ( 2.096 20.665 0.000) 20.771 4.002 ( -3.498 -4.994 -0.000) 6.097 4.219 ( -6.086 -3.973 0.000) 7.268 4.454 ( -19.704 1.965 0.000) 19.802 4.822 ( 3.308 -3.735 -0.000) 4.989 5.514 ( 17.774 -5.726 -0.000) 18.673 6.410 ( -2.919 5.951 0.000) 6.628 13.297 ( -24.522 -33.845 -0.000) 41.795 14.535 ( 4.322 5.086 0.000) 6.674 14.587 ( 22.307 -24.393 -0.000) 33.055 24.236 ( -5.591 7.229 0.000) 9.138 24.566 ( 5.646 5.504 -0.000) 7.885 25.144 ( 0.218 -3.253 -0.000) 3.261 25.447 ( -1.933 0.258 0.000) 1.950 25.541 ( -2.607 -0.687 0.000) 2.696 47.661 ( 12.526 -13.580 -0.000) 18.475 50.323 ( -24.333 -4.257 0.000) 24.703 56.755 ( 2.351 -0.326 -0.000) 2.373 56.908 ( 3.943 -0.881 -0.000) 4.040 ======================= Grid point 256 (111/165) ======================= q-point: (-0.35 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 8.604 -8.604 -13.371) 18.079 1.589 ( 10.266 -10.266 -14.349) 20.412 2.690 ( 0.831 -0.831 -18.713) 18.750 4.282 ( -3.216 3.216 4.732) 6.563 4.500 ( 7.045 -7.045 7.576) 12.517 4.656 ( -6.784 6.784 -3.025) 10.060 4.890 ( 3.612 -3.612 -7.830) 9.349 5.231 ( 1.330 -1.330 14.213) 14.337 6.486 ( -9.169 9.169 -14.414) 19.388 13.426 ( 3.017 -3.017 42.909) 43.120 13.503 ( 6.269 -6.269 35.723) 36.806 14.195 ( 4.182 -4.182 -0.833) 5.972 24.516 ( 0.336 -0.336 -5.029) 5.052 24.736 ( -4.356 4.356 -6.149) 8.704 25.422 ( -1.481 1.481 -0.429) 2.138 25.445 ( -0.659 0.659 0.120) 0.939 25.510 ( -0.371 0.371 0.125) 0.539 48.707 ( -0.991 0.991 0.097) 1.406 48.783 ( 1.640 -1.640 4.405) 4.978 56.595 ( 2.465 -2.465 1.101) 3.656 56.933 ( -1.066 1.066 -1.643) 2.229 ======================= Grid point 258 (112/165) ======================= q-point: ( 0.15 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 4.561 19.504 0.000) 20.030 2.224 ( 22.610 8.382 -0.000) 24.113 3.201 ( 2.166 5.917 0.000) 6.301 3.791 ( -10.326 -3.810 0.000) 11.006 4.010 ( -6.094 -3.696 0.000) 7.128 4.136 ( -17.673 4.204 0.000) 18.166 4.820 ( 4.676 -4.649 -0.000) 6.594 5.760 ( 15.119 -3.273 -0.000) 15.469 6.459 ( -5.336 7.288 0.000) 9.032 12.220 ( -20.053 -28.938 -0.000) 35.207 14.566 ( 27.044 -27.535 -0.000) 38.594 14.706 ( 6.999 0.741 -0.000) 7.039 24.250 ( -6.738 6.962 0.000) 9.689 24.768 ( 4.689 4.141 -0.000) 6.256 25.119 ( 0.368 0.250 -0.000) 0.445 25.397 ( -4.659 0.670 0.000) 4.707 25.460 ( -3.160 -0.979 0.000) 3.309 47.823 ( 18.746 -1.254 -0.000) 18.788 49.689 ( -27.835 -7.804 0.000) 28.908 56.779 ( 0.910 0.028 -0.000) 0.910 56.936 ( 2.288 -2.867 -0.000) 3.668 ======================= Grid point 259 (113/165) ======================= q-point: ( 0.15 -0.15 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 1.147 13.873 0.000) 13.921 2.736 ( 15.954 3.883 -0.000) 16.420 3.196 ( 1.588 -8.547 -0.000) 8.693 3.498 ( -12.798 0.414 0.000) 12.804 3.881 ( -2.561 -0.844 0.000) 2.697 3.971 ( -13.044 9.400 0.000) 16.078 4.821 ( 5.063 -5.068 -0.000) 7.164 5.928 ( 9.679 -4.863 -0.000) 10.832 6.484 ( -7.124 7.787 0.000) 10.554 11.539 ( -4.489 -14.485 -0.000) 15.165 14.561 ( 29.106 -29.207 -0.000) 41.234 14.813 ( 6.880 -3.895 -0.000) 7.906 24.252 ( -6.916 6.937 0.000) 9.795 24.887 ( 1.804 1.397 -0.000) 2.282 25.169 ( 0.485 3.869 0.000) 3.900 25.287 ( -5.848 -0.498 0.000) 5.869 25.411 ( -2.139 1.018 0.000) 2.369 48.305 ( 19.000 12.099 -0.000) 22.526 48.982 ( -22.364 -14.198 0.000) 26.490 56.794 ( 0.233 0.226 -0.000) 0.325 56.909 ( 0.744 -2.034 -0.000) 2.166 ======================= Grid point 264 (114/165) ======================= q-point: ( 0.65 -0.15 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 0.000 6.161 -0.000) 6.161 2.609 ( 0.000 20.855 -0.000) 20.855 3.172 ( 0.000 -5.410 -0.000) 5.410 3.793 ( 0.000 -8.762 -0.000) 8.762 3.952 ( -0.000 -8.098 0.000) 8.098 5.115 ( 0.000 1.319 -0.000) 1.319 5.157 ( 0.000 1.988 0.000) 1.988 5.264 ( 0.000 -0.018 -0.000) 0.018 5.616 ( 0.000 2.212 -0.000) 2.212 13.568 ( 0.000 11.478 0.000) 11.478 14.108 ( 0.000 -12.925 -0.000) 12.925 14.850 ( 0.000 7.094 -0.000) 7.094 24.387 ( 0.000 -0.713 -0.000) 0.713 24.611 ( -0.000 1.101 -0.000) 1.101 25.135 ( 0.000 0.595 -0.000) 0.595 25.291 ( 0.000 -6.017 -0.000) 6.017 25.393 ( 0.000 -1.936 -0.000) 1.936 48.187 ( 0.000 18.648 -0.000) 18.648 49.057 ( 0.000 -20.987 -0.000) 20.987 56.828 ( 0.000 -1.244 -0.000) 1.244 56.868 ( -0.000 1.912 0.000) 1.912 ======================= Grid point 266 (115/165) ======================= q-point: ( 0.65 -0.15 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -3.365 3.365 2.610) 5.428 2.903 ( -7.423 7.423 3.533) 11.076 3.029 ( -1.824 1.824 -1.783) 3.136 3.702 ( 4.364 -4.364 -0.063) 6.173 3.869 ( 4.349 -4.349 -0.691) 6.189 5.128 ( 0.937 -0.937 -24.166) 24.203 5.150 ( 1.499 -1.499 24.147) 24.240 5.284 ( -2.701 2.701 -2.438) 4.531 5.650 ( -0.764 0.764 2.542) 2.762 13.796 ( -1.340 1.340 -38.993) 39.039 13.857 ( 1.440 -1.440 30.823) 30.891 14.921 ( -4.437 4.437 0.103) 6.276 24.381 ( 0.456 -0.456 -0.013) 0.645 24.623 ( -0.482 0.482 1.573) 1.715 25.179 ( 1.379 -1.379 0.500) 2.013 25.192 ( 1.991 -1.991 -0.433) 2.849 25.374 ( 1.271 -1.271 -0.084) 1.799 48.608 ( 0.190 -0.190 0.887) 0.927 48.616 ( 0.788 -0.788 -1.793) 2.111 56.813 ( 0.700 -0.700 0.475) 1.098 56.887 ( -0.437 0.437 -1.032) 1.203 ======================= Grid point 275 (116/165) ======================= q-point: (-0.46 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 1.313 -9.408) 9.499 2.255 ( 0.000 0.636 -9.470) 9.491 3.114 ( -0.000 -10.856 -2.502) 11.141 4.272 ( -0.000 -1.524 5.051) 5.276 4.393 ( -0.000 -0.505 8.322) 8.337 4.652 ( -0.000 -2.624 5.050) 5.691 4.835 ( 0.000 3.083 -4.851) 5.747 5.150 ( -0.000 -0.397 5.392) 5.407 6.336 ( 0.000 14.680 -17.225) 22.631 12.649 ( -0.000 -6.718 27.169) 27.987 13.657 ( -0.000 -28.925 33.467) 44.234 14.410 ( -0.000 -6.668 -0.501) 6.687 24.606 ( 0.000 0.613 -3.258) 3.315 24.642 ( 0.000 6.669 -5.017) 8.346 25.240 ( 0.000 5.379 -0.124) 5.381 25.485 ( 0.000 0.390 -0.513) 0.645 25.515 ( -0.000 -0.547 0.301) 0.625 47.842 ( 0.000 20.199 0.213) 20.200 49.559 ( -0.000 -19.389 2.110) 19.503 56.662 ( -0.000 -2.560 0.387) 2.589 56.912 ( 0.000 1.579 -1.077) 1.911 ======================= Grid point 278 (117/165) ======================= q-point: (-0.46 -0.16 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 14.369 -0.155 -11.220) 18.231 2.150 ( 2.110 -13.950 -11.518) 18.213 2.960 ( -2.418 -1.263 -7.182) 7.683 4.155 ( -5.559 0.622 4.614) 7.251 4.456 ( 4.298 -0.432 7.226) 8.418 4.539 ( -5.698 -0.020 4.708) 7.392 4.962 ( 2.361 3.424 5.240) 6.690 5.141 ( 3.221 -4.318 -3.413) 6.378 6.556 ( -6.509 13.110 -15.793) 21.533 12.619 ( 6.007 -3.314 40.342) 40.922 13.161 ( 6.992 -25.235 33.629) 42.621 14.318 ( 4.132 -6.674 -0.664) 7.877 24.596 ( -1.802 1.361 -3.742) 4.371 24.760 ( -0.997 4.620 -5.479) 7.236 25.352 ( 0.614 5.225 -0.177) 5.264 25.456 ( -3.039 -0.913 -0.038) 3.173 25.501 ( -0.776 0.651 -0.153) 1.024 48.370 ( 11.827 21.074 0.599) 24.174 49.033 ( -13.892 -19.281 2.052) 23.852 56.632 ( 2.626 -3.234 0.827) 4.247 56.937 ( -0.836 1.585 -1.317) 2.224 ======================= Grid point 296 (118/165) ======================= q-point: ( 0.42 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 6.417 -5.104) 8.199 2.224 ( 0.000 13.161 -1.697) 13.270 3.270 ( -0.000 -5.929 3.496) 6.883 4.197 ( -0.000 0.570 10.088) 10.104 4.226 ( -0.000 -2.868 3.911) 4.850 4.654 ( -0.000 -6.805 4.617) 8.223 4.838 ( 0.000 4.327 -2.822) 5.165 5.091 ( 0.000 0.580 0.092) 0.587 6.419 ( 0.000 10.997 -15.961) 19.383 12.534 ( -0.000 -22.156 13.183) 25.782 13.650 ( -0.000 -31.809 27.352) 41.952 14.521 ( -0.000 -3.759 -0.166) 3.762 24.586 ( 0.000 7.333 -2.917) 7.892 24.624 ( 0.000 2.405 -1.693) 2.942 25.152 ( 0.000 3.566 0.010) 3.566 25.483 ( 0.000 0.696 -0.289) 0.754 25.527 ( -0.000 -0.845 -0.160) 0.860 47.518 ( 0.000 12.008 0.070) 12.008 49.924 ( -0.000 -17.116 -3.030) 17.382 56.698 ( -0.000 -1.612 0.060) 1.613 56.895 ( 0.000 1.533 -0.385) 1.581 ======================= Grid point 299 (119/165) ======================= q-point: (-0.58 -0.18 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 14.197 3.624 -7.324) 16.380 2.449 ( 2.282 5.409 -7.701) 9.684 3.076 ( -3.174 -8.678 2.470) 9.565 4.080 ( -6.117 -1.205 3.661) 7.231 4.223 ( -4.717 3.384 9.959) 11.528 4.545 ( 3.760 -7.129 4.180) 9.079 4.784 ( -9.153 5.517 3.394) 11.213 5.278 ( 11.409 -1.021 -4.437) 12.284 6.610 ( -4.349 12.315 -14.965) 19.863 12.115 ( -2.714 -16.011 28.840) 33.097 13.157 ( 15.657 -33.401 25.290) 44.725 14.460 ( 4.144 -6.496 -0.360) 7.713 24.600 ( -4.793 4.292 -2.255) 6.818 24.768 ( 2.494 4.016 -3.750) 6.034 25.246 ( 0.411 5.556 -0.041) 5.572 25.475 ( -3.104 -0.987 -0.126) 3.259 25.490 ( -1.103 0.925 -0.212) 1.455 47.951 ( 11.339 20.205 0.154) 23.170 49.408 ( -14.000 -20.639 -0.623) 24.947 56.681 ( 2.500 -2.866 0.346) 3.818 56.922 ( -0.759 1.837 -0.654) 2.092 ======================= Grid point 300 (120/165) ======================= q-point: (-0.58 -0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 5.645 -5.645 -8.687) 11.798 2.452 ( 9.856 -9.856 -9.092) 16.641 2.944 ( -4.400 4.400 1.077) 6.315 3.998 ( -2.412 2.412 3.652) 4.998 4.195 ( -7.777 7.777 9.259) 14.377 4.521 ( 7.997 -7.997 5.085) 12.400 4.749 ( -8.058 8.058 5.740) 12.759 5.385 ( 6.592 -6.592 -5.961) 11.066 6.693 ( -9.515 9.515 -14.260) 19.607 11.916 ( 5.587 -5.587 38.212) 39.020 12.985 ( 27.397 -27.397 20.683) 43.920 14.436 ( 6.622 -6.622 -0.434) 9.375 24.594 ( -4.405 4.405 -2.346) 6.657 24.833 ( -1.095 1.095 -3.967) 4.259 25.366 ( -2.221 2.221 -0.439) 3.171 25.372 ( -2.332 2.332 0.490) 3.335 25.489 ( -1.149 1.149 -0.375) 1.667 48.648 ( -1.559 1.559 0.871) 2.370 48.680 ( -0.789 0.789 -0.595) 1.264 56.678 ( 3.353 -3.353 0.576) 4.776 56.933 ( -1.562 1.562 -0.745) 2.331 ======================= Grid point 316 (121/165) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 11.110 -1.387) 11.196 1.864 ( 0.000 18.942 4.874) 19.559 3.192 ( 0.000 7.566 3.045) 8.156 4.039 ( -0.000 -1.863 6.555) 6.815 4.233 ( -0.000 -3.671 2.030) 4.195 4.711 ( -0.000 -6.055 2.591) 6.586 4.787 ( 0.000 4.464 -1.073) 4.591 5.138 ( -0.000 -3.681 -1.663) 4.039 6.486 ( 0.000 8.209 -9.205) 12.334 12.944 ( -0.000 -33.112 2.069) 33.176 13.853 ( -0.000 -31.248 14.041) 34.257 14.552 ( 0.000 0.797 0.055) 0.799 24.470 ( 0.000 8.291 -0.750) 8.325 24.581 ( 0.000 4.037 -0.404) 4.057 25.113 ( 0.000 0.221 0.064) 0.230 25.472 ( 0.000 0.593 -0.034) 0.594 25.550 ( -0.000 -0.870 -0.346) 0.936 47.403 ( -0.000 -0.478 -0.037) 0.480 50.306 ( -0.000 -13.293 -4.910) 14.171 56.719 ( -0.000 -0.516 -0.075) 0.521 56.876 ( 0.000 0.903 -0.255) 0.939 ======================= Grid point 317 (122/165) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 0.000 -17.622) 17.622 1.032 ( 0.000 0.000 -17.622) 17.622 2.188 ( 0.000 0.000 -29.076) 29.076 4.446 ( -0.000 -0.000 4.241) 4.241 4.446 ( -0.000 -0.000 4.241) 4.241 4.691 ( 0.000 0.000 -5.757) 5.757 4.691 ( 0.000 0.000 -5.757) 5.757 5.465 ( -0.000 -0.000 13.454) 13.454 6.432 ( 0.000 0.000 -11.774) 11.774 14.093 ( 0.000 0.000 -0.892) 0.892 14.139 ( -0.000 -0.000 35.765) 35.765 14.139 ( -0.000 -0.000 35.765) 35.765 24.398 ( 0.000 0.000 -5.369) 5.369 24.749 ( 0.000 0.000 -4.621) 4.621 25.446 ( 0.000 0.000 -0.300) 0.300 25.446 ( 0.000 0.000 -0.300) 0.300 25.520 ( -0.000 -0.000 0.372) 0.372 48.734 ( -0.000 -0.000 0.322) 0.322 48.734 ( -0.000 -0.000 0.322) 0.322 56.568 ( -0.000 -0.000 1.012) 1.012 56.929 ( 0.000 0.000 -1.405) 1.405 ======================= Grid point 319 (123/165) ======================= q-point: ( 0.31 -0.19 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 15.328 7.745 -2.901) 17.417 2.250 ( 1.634 18.653 0.737) 18.739 3.200 ( -0.624 -6.119 2.000) 6.467 3.989 ( -4.477 1.021 6.301) 7.796 4.087 ( -6.963 -3.435 2.615) 8.193 4.596 ( -9.830 1.997 0.027) 10.031 4.651 ( -2.662 -3.073 3.542) 5.392 5.363 ( 16.413 -0.855 -2.877) 16.685 6.634 ( -3.706 10.376 -9.206) 14.357 12.142 ( -14.269 -28.410 13.314) 34.467 13.470 ( 24.254 -35.767 11.677) 44.765 14.565 ( 4.205 -3.616 -0.079) 5.546 24.521 ( -6.517 6.695 -0.734) 9.372 24.742 ( 4.578 4.289 -1.697) 6.498 25.153 ( 0.231 3.683 0.030) 3.691 25.473 ( -1.531 0.972 -0.047) 1.814 25.499 ( -2.973 -1.117 -0.235) 3.185 47.630 ( 11.369 11.887 0.017) 16.448 49.825 ( -15.593 -18.588 -2.271) 24.368 56.724 ( 2.441 -1.847 0.084) 3.062 56.899 ( -0.220 1.224 -0.309) 1.281 ======================= Grid point 320 (124/165) ======================= q-point: ( 0.31 -0.19 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 13.825 3.670 -5.512) 15.329 2.610 ( 4.691 12.087 -1.069) 13.009 2.955 ( -3.408 -13.941 1.001) 14.386 3.873 ( -10.066 2.921 7.849) 13.094 3.943 ( -3.724 1.182 2.107) 4.439 4.477 ( -13.314 10.284 2.886) 17.069 4.603 ( 6.657 -7.609 2.611) 10.442 5.585 ( 10.930 -4.634 -3.493) 12.375 6.728 ( -7.619 10.281 -8.607) 15.421 11.521 ( -2.725 -15.205 21.074) 26.129 13.332 ( 32.512 -35.904 8.464) 49.171 14.573 ( 6.686 -6.478 -0.165) 9.311 24.520 ( -6.458 6.373 -0.839) 9.112 24.864 ( 1.461 1.881 -2.041) 3.137 25.256 ( 0.624 5.762 0.071) 5.796 25.387 ( -5.575 -0.965 0.022) 5.658 25.470 ( -1.586 1.317 -0.236) 2.074 48.250 ( 18.733 20.302 -0.076) 27.624 49.064 ( -21.889 -20.785 -0.706) 30.193 56.732 ( 3.055 -2.866 0.255) 4.196 56.911 ( -1.255 1.547 -0.345) 2.022 ======================= Grid point 325 (125/165) ======================= q-point: (-0.19 -0.19 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 5.511 5.511 -6.447) 10.115 2.841 ( 8.743 8.743 -2.815) 12.681 3.063 ( 2.500 2.500 1.875) 4.002 3.698 ( -4.511 -4.511 -0.416) 6.393 3.882 ( -4.433 -4.433 0.623) 6.301 4.644 ( -2.671 -2.671 -27.189) 27.450 5.217 ( 0.634 0.634 -6.880) 6.938 5.557 ( -0.233 -0.233 19.771) 19.774 5.758 ( 2.810 2.810 10.669) 11.385 13.222 ( -8.354 -8.354 -33.668) 35.681 14.491 ( 1.142 1.142 32.007) 32.048 14.919 ( 4.520 4.520 -0.095) 6.393 24.299 ( -0.561 -0.561 -6.828) 6.874 24.666 ( 1.912 1.912 4.552) 5.294 25.169 ( -1.320 -1.320 -0.492) 1.931 25.200 ( -1.972 -1.972 0.347) 2.810 25.376 ( -1.387 -1.387 0.181) 1.970 48.594 ( -0.320 -0.320 -0.530) 0.697 48.658 ( -1.865 -1.865 2.442) 3.595 56.801 ( -0.350 -0.350 -0.695) 0.853 56.918 ( -0.451 -0.451 2.006) 2.105 ======================= Grid point 326 (126/165) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 0.000 0.000 -3.570) 3.570 3.031 ( 0.000 0.000 -1.339) 1.339 3.097 ( 0.000 0.000 1.939) 1.939 3.598 ( 0.000 0.000 -1.129) 1.129 3.787 ( 0.000 0.000 1.114) 1.114 4.591 ( 0.000 0.000 -27.951) 27.951 5.230 ( 0.000 0.000 -8.018) 8.018 5.552 ( 0.000 0.000 20.185) 20.185 5.820 ( 0.000 0.000 11.217) 11.217 13.049 ( 0.000 0.000 -39.881) 39.881 14.512 ( 0.000 0.000 32.004) 32.004 15.010 ( 0.000 0.000 -0.031) 0.031 24.289 ( 0.000 0.000 -6.817) 6.817 24.706 ( 0.000 0.000 5.663) 5.663 25.143 ( 0.000 0.000 -0.424) 0.424 25.159 ( 0.000 0.000 0.375) 0.375 25.347 ( 0.000 0.000 0.002) 0.002 48.588 ( 0.000 0.000 -0.681) 0.681 48.626 ( 0.000 0.000 1.179) 1.179 56.792 ( 0.000 0.000 -0.390) 0.390 56.905 ( 0.000 0.000 0.985) 0.985 ======================= Grid point 337 (127/165) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.000 14.378 0.000) 14.378 1.405 ( 0.000 20.442 0.000) 20.442 2.875 ( 0.000 21.342 0.000) 21.342 4.035 ( -0.000 -4.581 -0.000) 4.581 4.285 ( -0.000 -3.637 -0.000) 3.637 4.719 ( 0.000 3.412 0.000) 3.412 4.785 ( -0.000 -4.224 -0.000) 4.224 5.269 ( -0.000 -7.361 -0.000) 7.361 6.439 ( 0.000 5.986 0.000) 5.986 13.612 ( -0.000 -34.912 -0.000) 34.912 14.292 ( -0.000 -26.464 -0.000) 26.464 14.492 ( 0.000 5.099 0.000) 5.099 24.308 ( 0.000 8.488 0.000) 8.488 24.494 ( 0.000 4.965 0.000) 4.965 25.142 ( -0.000 -3.207 -0.000) 3.207 25.464 ( 0.000 0.179 0.000) 0.179 25.568 ( -0.000 -0.513 -0.000) 0.513 47.535 ( -0.000 -12.731 -0.000) 12.731 50.576 ( -0.000 -7.998 -0.000) 7.998 56.720 ( 0.000 0.596 0.000) 0.596 56.871 ( 0.000 0.063 0.000) 0.063 ======================= Grid point 338 (128/165) ======================= q-point: (-0.30 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 -1.725 -15.925) 16.018 1.556 ( 0.000 -17.013 -14.703) 22.485 2.685 ( 0.000 -1.161 -20.035) 20.069 4.349 ( -0.000 -0.219 5.664) 5.668 4.393 ( -0.000 -4.352 6.554) 7.868 4.773 ( 0.000 3.712 -4.646) 5.947 4.804 ( 0.000 1.130 -6.579) 6.675 5.219 ( -0.000 -3.367 13.848) 14.252 6.579 ( 0.000 10.042 -14.047) 17.267 13.336 ( -0.000 2.840 41.425) 41.522 13.499 ( -0.000 -13.372 41.316) 43.426 14.153 ( -0.000 -4.178 -0.884) 4.270 24.513 ( 0.000 -0.510 -5.445) 5.469 24.782 ( 0.000 5.360 -5.424) 7.626 25.422 ( 0.000 3.040 -0.273) 3.053 25.464 ( -0.000 -0.991 -0.159) 1.004 25.515 ( -0.000 0.122 0.108) 0.163 48.596 ( 0.000 13.164 0.247) 13.166 48.885 ( -0.000 -15.228 2.664) 15.460 56.569 ( -0.000 -2.086 0.992) 2.310 56.944 ( 0.000 1.250 -1.606) 2.035 ======================= Grid point 340 (129/165) ======================= q-point: ( 0.20 -0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 17.261 10.640 -0.000) 20.277 1.832 ( 2.212 20.974 0.000) 21.091 3.171 ( 0.960 7.471 0.000) 7.532 3.932 ( -4.404 -2.134 0.000) 4.893 4.140 ( -6.467 -4.102 0.000) 7.658 4.508 ( -20.100 3.827 0.000) 20.461 4.731 ( 4.173 -5.696 -0.000) 7.060 5.429 ( 18.438 -3.032 -0.000) 18.686 6.545 ( -3.308 8.177 0.000) 8.821 12.637 ( -21.924 -33.972 -0.000) 40.432 14.037 ( 26.215 -32.345 -0.000) 41.634 14.594 ( 4.276 0.841 -0.000) 4.358 24.383 ( -6.764 7.776 0.000) 10.306 24.668 ( 5.557 4.969 -0.000) 7.454 25.114 ( 0.178 0.237 0.000) 0.297 25.457 ( -1.747 0.744 0.000) 1.899 25.524 ( -2.892 -1.049 0.000) 3.077 47.519 ( 11.619 -0.786 -0.000) 11.645 50.162 ( -19.051 -12.492 0.000) 22.781 56.747 ( 2.159 -0.664 -0.000) 2.259 56.894 ( 1.603 -0.300 -0.000) 1.631 ======================= Grid point 341 (130/165) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 460 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 2.018 18.878 0.000) 18.985 2.368 ( 20.566 6.571 -0.000) 21.591 3.182 ( 0.242 -7.411 -0.000) 7.415 3.751 ( -12.176 -0.176 0.000) 12.177 3.949 ( -4.637 -2.399 0.000) 5.221 4.261 ( -16.763 8.493 0.000) 18.791 4.714 ( 5.856 -6.358 -0.000) 8.644 5.698 ( 14.115 -3.382 -0.000) 14.514 6.621 ( -6.623 9.406 0.000) 11.503 11.704 ( -12.519 -23.996 -0.000) 27.066 13.959 ( 32.388 -34.835 -0.000) 47.566 14.676 ( 6.840 -3.680 -0.000) 7.767 24.390 ( -7.294 7.393 0.000) 10.386 24.837 ( 3.355 2.984 -0.000) 4.490 25.160 ( 0.439 3.807 0.000) 3.832 25.402 ( -5.494 -0.364 0.000) 5.506 25.453 ( -2.152 0.466 0.000) 2.202 47.929 ( 18.641 11.854 -0.000) 22.090 49.447 ( -24.121 -16.744 0.000) 29.362 56.771 ( 2.108 -1.210 -0.000) 2.430 56.901 ( 0.078 -0.470 -0.000) 0.476 ======================= Grid point 344 (131/165) ======================= q-point: ( 0.20 -0.20 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -7.489 7.489 0.000) 10.591 2.743 ( 5.965 -5.965 -0.000) 8.436 2.999 ( 8.173 -8.173 -0.000) 11.559 3.583 ( -8.306 8.306 0.000) 11.747 3.884 ( -1.171 1.171 0.000) 1.656 4.186 ( -12.550 12.550 0.000) 17.748 4.709 ( 6.421 -6.421 -0.000) 9.081 5.806 ( 7.945 -7.945 -0.000) 11.236 6.648 ( -8.897 8.897 0.000) 12.582 11.337 ( 6.121 -6.121 -0.000) 8.656 13.936 ( 34.869 -34.869 -0.000) 49.313 14.708 ( 6.634 -6.634 -0.000) 9.382 24.391 ( -7.323 7.323 0.000) 10.357 24.900 ( 0.095 -0.095 -0.000) 0.135 25.256 ( -2.726 2.726 0.000) 3.855 25.285 ( -2.405 2.405 0.000) 3.401 25.439 ( -1.746 1.746 0.000) 2.469 48.600 ( -0.773 0.773 0.000) 1.094 48.677 ( -0.283 0.283 0.000) 0.401 56.779 ( 1.844 -1.844 -0.000) 2.608 56.895 ( -0.505 0.505 0.000) 0.714 ======================= Grid point 348 (132/165) ======================= q-point: ( 0.70 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 0.000 3.642 -0.000) 3.642 2.937 ( 0.000 12.334 -0.000) 12.334 3.089 ( 0.000 -2.962 -0.000) 2.962 3.659 ( 0.000 -4.929 -0.000) 4.929 3.825 ( 0.000 -4.887 0.000) 4.887 5.117 ( 0.000 -0.539 -0.000) 0.539 5.132 ( 0.000 -2.074 0.000) 2.074 5.312 ( 0.000 2.713 -0.000) 2.713 5.659 ( 0.000 1.844 -0.000) 1.844 13.751 ( 0.000 6.943 0.000) 6.943 13.900 ( 0.000 -7.961 -0.000) 7.961 14.965 ( 0.000 4.452 -0.000) 4.452 24.376 ( 0.000 -0.352 -0.000) 0.352 24.628 ( 0.000 0.612 -0.000) 0.612 25.146 ( 0.000 0.499 -0.000) 0.499 25.191 ( 0.000 -3.933 -0.000) 3.933 25.361 ( 0.000 -1.332 -0.000) 1.332 48.489 ( 0.000 11.578 -0.000) 11.578 48.726 ( 0.000 -12.311 -0.000) 12.311 56.806 ( 0.000 -0.921 -0.000) 0.921 56.891 ( 0.000 0.549 0.000) 0.549 ======================= Grid point 361 (133/165) ======================= q-point: (-0.41 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.000 0.347 -12.544) 12.548 2.131 ( 0.000 -13.251 -11.980) 17.864 2.985 ( 0.000 -1.705 -7.958) 8.139 4.247 ( -0.000 -1.100 5.890) 5.992 4.348 ( -0.000 -4.069 6.692) 7.832 4.658 ( -0.000 3.462 7.676) 8.420 4.891 ( 0.000 2.615 -5.894) 6.448 5.123 ( -0.000 -2.696 3.258) 4.229 6.621 ( 0.000 14.135 -15.357) 20.872 12.550 ( -0.000 -3.643 37.039) 37.218 13.101 ( -0.000 -27.320 40.096) 48.519 14.277 ( -0.000 -6.655 -0.692) 6.691 24.613 ( 0.000 0.220 -4.322) 4.327 24.770 ( 0.000 6.338 -5.041) 8.098 25.345 ( 0.000 5.142 -0.188) 5.145 25.484 ( -0.000 -0.651 -0.247) 0.696 25.510 ( 0.000 0.189 0.008) 0.190 48.251 ( 0.000 20.841 0.190) 20.842 49.173 ( -0.000 -19.519 2.361) 19.661 56.605 ( -0.000 -3.125 0.663) 3.194 56.945 ( 0.000 1.705 -1.372) 2.188 ======================= Grid point 362 (134/165) ======================= q-point: (-0.41 -0.21 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 6.224 -6.224 -12.949) 15.657 1.862 ( 8.484 -8.484 -13.588) 18.127 2.981 ( -1.916 1.916 -11.402) 11.720 4.181 ( -2.193 2.193 5.573) 6.378 4.355 ( 6.218 -6.218 7.133) 11.323 4.652 ( -7.853 7.853 5.112) 12.226 5.014 ( 0.031 -0.031 6.148) 6.148 5.038 ( 4.334 -4.334 -7.196) 9.452 6.769 ( -8.251 8.251 -14.323) 18.474 12.560 ( 3.499 -3.499 45.272) 45.542 12.769 ( 13.441 -13.441 38.902) 43.298 14.211 ( 4.103 -4.103 -0.768) 5.854 24.612 ( -0.425 0.425 -4.692) 4.730 24.841 ( -3.342 3.342 -4.659) 6.637 25.430 ( -1.380 1.380 -0.362) 1.985 25.442 ( -0.895 0.895 0.112) 1.270 25.512 ( -0.441 0.441 -0.294) 0.689 48.708 ( -0.851 0.851 -0.107) 1.208 48.725 ( -0.323 0.323 1.835) 1.890 56.575 ( 2.402 -2.402 0.898) 3.514 56.963 ( -1.053 1.053 -1.415) 2.054 ======================= Grid point 381 (135/165) ======================= q-point: (-0.53 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 0.000 4.418 -7.941) 9.087 2.428 ( 0.000 5.730 -8.329) 10.110 3.106 ( -0.000 -8.181 2.891) 8.677 4.175 ( -0.000 -2.420 4.739) 5.321 4.228 ( -0.000 2.163 8.489) 8.760 4.520 ( -0.000 -6.356 6.734) 9.260 4.922 ( 0.000 4.241 -3.898) 5.761 5.114 ( 0.000 1.220 -0.325) 1.263 6.653 ( 0.000 12.948 -14.902) 19.741 12.150 ( -0.000 -17.315 23.236) 28.978 12.994 ( -0.000 -35.141 33.103) 48.277 14.419 ( -0.000 -6.460 -0.374) 6.471 24.664 ( 0.000 1.652 -2.634) 3.109 24.727 ( 0.000 7.082 -3.604) 7.946 25.242 ( 0.000 5.456 -0.071) 5.456 25.496 ( 0.000 0.514 -0.535) 0.742 25.511 ( -0.000 -0.717 0.169) 0.737 47.838 ( 0.000 20.183 0.121) 20.183 49.549 ( -0.000 -20.977 -0.649) 20.987 56.655 ( -0.000 -2.808 0.259) 2.820 56.930 ( 0.000 1.946 -0.681) 2.061 ======================= Grid point 382 (136/165) ======================= q-point: (-0.53 -0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 12.664 2.007 -9.562) 15.995 2.365 ( 1.153 -12.958 -10.525) 16.734 3.035 ( -3.710 4.174 -0.774) 5.637 4.063 ( -4.270 -0.380 4.641) 6.318 4.308 ( 1.139 3.268 8.187) 8.888 4.409 ( -0.844 -4.655 6.947) 8.405 4.896 ( -7.088 5.608 0.909) 9.084 5.239 ( 8.079 -3.079 -4.919) 9.947 6.844 ( -5.684 11.318 -13.382) 18.425 11.862 ( 0.357 -10.179 36.066) 37.477 12.532 ( 18.310 -30.097 30.001) 46.272 14.330 ( 4.083 -6.548 -0.499) 7.733 24.663 ( -2.589 2.321 -3.068) 4.637 24.848 ( -0.465 4.093 -3.640) 5.497 25.354 ( 0.586 5.277 -0.080) 5.310 25.455 ( -3.199 -1.009 0.035) 3.355 25.507 ( -0.704 0.827 -0.408) 1.160 48.363 ( 11.433 20.983 0.179) 23.896 49.013 ( -13.577 -19.162 0.207) 23.485 56.619 ( 2.469 -3.390 0.529) 4.227 56.958 ( -0.944 1.784 -0.882) 2.202 ======================= Grid point 402 (137/165) ======================= q-point: ( 0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 0.000 8.784 -3.093) 9.313 2.235 ( 0.000 19.102 0.331) 19.105 3.206 ( -0.000 -5.608 2.615) 6.188 4.033 ( -0.000 1.242 6.238) 6.361 4.163 ( -0.000 -3.525 2.440) 4.288 4.578 ( -0.000 -7.637 2.873) 8.159 4.881 ( 0.000 5.156 -1.557) 5.386 5.107 ( 0.000 0.198 -1.049) 1.068 6.671 ( 0.000 10.724 -9.425) 14.277 12.325 ( -0.000 -30.457 7.776) 31.434 13.188 ( -0.000 -37.063 18.332) 41.349 14.524 ( -0.000 -3.573 -0.085) 3.574 24.630 ( 0.000 8.190 -1.615) 8.348 24.651 ( 0.000 3.199 -0.996) 3.351 25.151 ( 0.000 3.636 0.021) 3.636 25.487 ( 0.000 0.875 -0.147) 0.887 25.531 ( -0.000 -1.116 -0.165) 1.128 47.517 ( 0.000 11.937 0.027) 11.937 49.983 ( -0.000 -19.699 -2.555) 19.864 56.698 ( -0.000 -1.755 0.016) 1.755 56.901 ( 0.000 1.677 -0.209) 1.690 ======================= Grid point 403 (138/165) ======================= q-point: ( 0.36 -0.24 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 13.646 5.675 -4.470) 15.440 2.577 ( 0.666 13.089 -5.208) 14.103 3.007 ( -1.840 -11.102 3.836) 11.890 4.019 ( -4.722 -1.470 2.420) 5.506 4.050 ( -6.108 3.197 6.895) 9.751 4.477 ( 5.191 -8.242 2.481) 10.051 4.753 ( -14.452 7.460 0.518) 16.272 5.348 ( 13.392 -1.027 -2.560) 13.673 6.847 ( -4.418 11.319 -8.851) 15.033 11.646 ( -9.436 -22.545 18.044) 30.380 12.752 ( 25.999 -37.714 15.303) 48.296 14.465 ( 4.120 -6.360 -0.191) 7.580 24.635 ( -5.331 4.984 -1.335) 7.419 24.823 ( 2.685 4.167 -1.908) 5.312 25.246 ( 0.354 5.592 -0.000) 5.603 25.475 ( -3.319 -1.094 0.037) 3.495 25.495 ( -0.931 1.013 -0.280) 1.404 47.950 ( 11.360 20.197 0.029) 23.173 49.426 ( -14.164 -21.919 -0.961) 26.115 56.677 ( 2.394 -3.017 0.162) 3.855 56.931 ( -0.777 2.003 -0.320) 2.172 ======================= Grid point 406 (139/165) ======================= q-point: (-0.64 -0.24 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 5.301 -5.301 -6.820) 10.135 2.600 ( 9.152 -9.152 -5.724) 14.151 2.892 ( -7.234 7.234 3.628) 10.854 3.922 ( -2.379 2.379 4.137) 5.332 4.031 ( -7.098 7.098 6.025) 11.708 4.449 ( 7.920 -7.920 2.356) 11.446 4.686 ( -11.017 11.017 1.524) 15.654 5.473 ( 7.063 -7.063 -3.088) 10.455 6.917 ( -8.866 8.866 -8.303) 15.038 11.312 ( 6.211 -6.211 22.592) 24.240 12.645 ( 34.216 -34.216 13.169) 50.149 14.443 ( 6.550 -6.550 -0.231) 9.266 24.632 ( -5.070 5.070 -1.431) 7.312 24.891 ( -0.914 0.914 -1.956) 2.344 25.364 ( -2.430 2.430 0.347) 3.454 25.373 ( -2.166 2.166 -0.253) 3.073 25.496 ( -1.209 1.209 -0.286) 1.733 48.642 ( -1.436 1.436 0.018) 2.031 48.690 ( -0.627 0.627 -0.397) 0.971 56.670 ( 3.361 -3.361 0.264) 4.760 56.944 ( -1.678 1.678 -0.369) 2.402 ======================= Grid point 421 (140/165) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 0.000 -16.942) 16.942 1.369 ( 0.000 0.000 -16.942) 16.942 2.678 ( 0.000 0.000 -21.472) 21.472 4.347 ( -0.000 -0.000 5.847) 5.847 4.347 ( -0.000 -0.000 5.847) 5.847 4.815 ( 0.000 0.000 -6.773) 6.773 4.815 ( 0.000 0.000 -6.773) 6.773 5.181 ( -0.000 -0.000 15.553) 15.553 6.680 ( 0.000 0.000 -13.567) 13.567 13.364 ( -0.000 -0.000 43.510) 43.510 13.364 ( -0.000 -0.000 43.510) 43.510 14.111 ( 0.000 0.000 -0.936) 0.936 24.508 ( 0.000 0.000 -5.751) 5.751 24.838 ( 0.000 0.000 -4.456) 4.456 25.452 ( 0.000 0.000 -0.286) 0.286 25.452 ( 0.000 0.000 -0.286) 0.286 25.516 ( -0.000 -0.000 0.003) 0.003 48.728 ( -0.000 -0.000 0.212) 0.212 48.728 ( -0.000 -0.000 0.212) 0.212 56.547 ( -0.000 -0.000 1.086) 1.086 56.957 ( 0.000 0.000 -1.503) 1.503 ======================= Grid point 422 (141/165) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 0.000 12.010 0.000) 12.010 1.810 ( 0.000 21.429 0.000) 21.429 3.162 ( 0.000 7.956 0.000) 7.956 3.973 ( -0.000 -1.731 -0.000) 1.731 4.212 ( -0.000 -3.841 -0.000) 3.841 4.684 ( -0.000 -6.189 -0.000) 6.189 4.798 ( 0.000 4.653 0.000) 4.653 5.157 ( -0.000 -4.014 -0.000) 4.014 6.578 ( 0.000 8.468 0.000) 8.468 12.923 ( -0.000 -35.899 -0.000) 35.899 13.708 ( -0.000 -33.810 -0.000) 33.810 14.551 ( 0.000 0.872 0.000) 0.872 24.477 ( 0.000 8.918 0.000) 8.918 24.585 ( 0.000 4.365 0.000) 4.365 25.112 ( 0.000 0.238 0.000) 0.238 25.473 ( 0.000 0.645 0.000) 0.645 25.554 ( -0.000 -0.953 -0.000) 0.953 47.403 ( -0.000 -0.517 -0.000) 0.517 50.356 ( -0.000 -14.813 -0.000) 14.813 56.720 ( -0.000 -0.558 -0.000) 0.558 56.879 ( 0.000 0.801 0.000) 0.801 ======================= Grid point 423 (142/165) ======================= q-point: ( 0.25 -0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 15.244 8.587 -0.000) 17.496 2.240 ( 1.170 21.044 0.000) 21.077 3.180 ( 0.027 -6.190 -0.000) 6.190 3.923 ( -5.211 1.226 0.000) 5.353 4.063 ( -6.461 -3.839 0.000) 7.515 4.605 ( 4.964 -7.285 -0.000) 8.816 4.608 ( -18.709 6.445 0.000) 19.788 5.392 ( 17.177 -1.146 -0.000) 17.215 6.726 ( -3.948 10.374 0.000) 11.100 12.006 ( -17.615 -30.884 -0.000) 35.554 13.353 ( 28.754 -37.924 -0.000) 47.592 14.566 ( 4.198 -3.550 -0.000) 5.498 24.528 ( -6.890 7.088 0.000) 9.885 24.758 ( 4.769 4.453 -0.000) 6.525 25.153 ( 0.221 3.703 0.000) 3.710 25.474 ( -1.673 0.976 0.000) 1.936 25.502 ( -2.863 -1.151 0.000) 3.086 47.630 ( 11.384 11.867 0.000) 16.444 49.849 ( -15.882 -19.439 -0.000) 25.102 56.723 ( 2.360 -1.865 -0.000) 3.008 56.902 ( -0.108 1.152 0.000) 1.157 ======================= Grid point 426 (143/165) ======================= q-point: ( 0.25 -0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 18.088 4.329 -0.000) 18.599 2.606 ( -2.485 15.273 0.000) 15.474 2.948 ( -0.421 -15.623 -0.000) 15.629 3.787 ( -11.560 3.729 0.000) 12.146 3.925 ( -2.992 0.173 0.000) 2.997 4.451 ( -14.786 10.890 0.000) 18.364 4.578 ( 6.922 -7.575 -0.000) 10.261 5.620 ( 11.329 -4.905 -0.000) 12.345 6.813 ( -7.804 10.195 0.000) 12.839 11.310 ( -3.418 -16.396 -0.000) 16.749 13.246 ( 35.716 -38.322 -0.000) 52.386 14.575 ( 6.667 -6.435 -0.000) 9.267 24.529 ( -6.798 6.767 0.000) 9.592 24.884 ( 1.539 1.855 0.000) 2.410 25.255 ( 0.568 5.737 0.000) 5.765 25.387 ( -5.545 -0.956 0.000) 5.627 25.473 ( -1.617 1.339 0.000) 2.099 48.251 ( 18.830 20.351 0.000) 27.726 49.072 ( -22.058 -21.148 0.000) 30.558 56.730 ( 2.990 -2.857 -0.000) 4.135 56.914 ( -1.215 1.506 0.000) 1.935 ======================= Grid point 432 (144/165) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 -1.735) 1.735 3.061 ( 0.000 0.000 1.735) 1.735 3.610 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 -25.132) 25.132 5.110 ( 0.000 0.000 25.132) 25.132 5.339 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 13.820 ( 0.000 0.000 -38.618) 38.618 13.820 ( 0.000 0.000 38.618) 38.618 15.010 ( 0.000 0.000 0.000) 0.000 24.373 ( 0.000 0.000 0.000) 0.000 24.634 ( 0.000 0.000 0.000) 0.000 25.151 ( 0.000 0.000 -0.424) 0.424 25.151 ( 0.000 0.000 0.424) 0.424 25.347 ( 0.000 0.000 0.000) 0.000 48.605 ( 0.000 0.000 -1.004) 1.004 48.605 ( 0.000 0.000 1.004) 1.004 56.797 ( 0.000 0.000 0.000) 0.000 56.895 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 444 (145/165) ======================= q-point: (-0.36 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 -0.021 -14.634) 14.634 1.836 ( 0.000 -14.177 -13.944) 19.886 3.002 ( 0.000 1.934 -12.787) 12.933 4.230 ( -0.000 -0.584 6.428) 6.455 4.264 ( -0.000 -3.796 6.566) 7.584 4.764 ( -0.000 6.811 8.259) 10.705 4.932 ( 0.000 1.528 -6.514) 6.691 5.044 ( -0.000 -5.357 1.267) 5.504 6.852 ( 0.000 8.992 -13.723) 16.406 12.502 ( -0.000 -1.489 43.456) 43.482 12.659 ( -0.000 -17.007 44.244) 47.400 14.170 ( -0.000 -4.094 -0.801) 4.172 24.615 ( 0.000 0.038 -5.016) 5.016 24.875 ( 0.000 4.153 -4.176) 5.890 25.427 ( 0.000 3.066 -0.226) 3.075 25.467 ( -0.000 -0.891 -0.132) 0.901 25.517 ( 0.000 0.313 -0.310) 0.440 48.593 ( 0.000 13.234 0.111) 13.234 48.852 ( -0.000 -12.520 0.972) 12.558 56.550 ( -0.000 -2.271 0.899) 2.443 56.974 ( 0.000 1.156 -1.415) 1.827 ======================= Grid point 465 (146/165) ======================= q-point: (-0.48 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.000 2.684 -10.266) 10.611 2.356 ( 0.000 -12.276 -11.076) 16.535 3.071 ( 0.000 4.531 -1.149) 4.675 4.134 ( -0.000 -1.795 5.501) 5.786 4.233 ( -0.000 -2.994 5.166) 5.971 4.460 ( -0.000 1.485 10.658) 10.761 4.997 ( 0.000 3.455 -4.853) 5.957 5.123 ( 0.000 -0.556 -1.676) 1.766 6.900 ( 0.000 12.061 -12.980) 17.718 11.870 ( -0.000 -11.626 31.762) 33.822 12.339 ( -0.000 -31.393 36.788) 48.362 14.289 ( -0.000 -6.523 -0.519) 6.543 24.689 ( 0.000 0.977 -3.361) 3.500 24.852 ( 0.000 5.785 -3.412) 6.716 25.348 ( 0.000 5.190 -0.128) 5.192 25.487 ( -0.000 -0.983 -0.032) 0.983 25.514 ( 0.000 0.639 -0.365) 0.735 48.249 ( 0.000 20.910 0.085) 20.911 49.150 ( -0.000 -19.318 0.268) 19.320 56.594 ( -0.000 -3.377 0.484) 3.412 56.967 ( 0.000 1.879 -0.929) 2.096 ======================= Grid point 468 (147/165) ======================= q-point: (-0.48 -0.28 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 4.631 -4.631 -11.007) 12.808 2.106 ( 7.235 -7.235 -11.216) 15.182 3.138 ( -4.803 4.803 -5.115) 8.503 4.071 ( -1.333 1.333 5.538) 5.850 4.232 ( 6.266 -6.266 5.351) 10.352 4.473 ( -5.946 5.946 10.935) 13.794 4.991 ( -4.188 4.188 -1.795) 6.189 5.163 ( 4.500 -4.500 -5.536) 8.435 7.026 ( -6.983 6.983 -11.753) 15.351 11.725 ( 3.849 -3.849 39.215) 39.591 12.044 ( 19.262 -19.262 34.476) 43.939 14.224 ( 4.046 -4.046 -0.575) 5.750 24.693 ( -0.944 0.944 -3.633) 3.871 24.916 ( -2.659 2.659 -3.092) 4.869 25.436 ( -1.285 1.285 -0.270) 1.838 25.440 ( -1.134 1.134 0.129) 1.609 25.520 ( -0.489 0.489 -0.481) 0.842 48.704 ( -1.102 1.102 0.547) 1.652 48.711 ( -0.682 0.682 -0.210) 0.987 56.560 ( 2.455 -2.455 0.642) 3.531 56.987 ( -1.104 1.104 -1.010) 1.859 ======================= Grid point 485 (148/165) ======================= q-point: ( 0.41 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.000 6.499 -4.656) 7.995 2.571 ( 0.000 13.482 -6.053) 14.778 3.025 ( -0.000 -10.220 4.670) 11.236 4.084 ( -0.000 3.850 5.687) 6.868 4.098 ( -0.000 -3.126 2.959) 4.304 4.423 ( -0.000 -8.143 3.266) 8.773 4.982 ( 0.000 5.126 -2.186) 5.572 5.129 ( 0.000 1.611 -0.784) 1.792 6.890 ( 0.000 11.686 -8.945) 14.717 11.785 ( -0.000 -25.077 13.564) 28.511 12.450 ( -0.000 -38.481 21.137) 43.904 14.424 ( -0.000 -6.320 -0.199) 6.323 24.704 ( 0.000 2.287 -1.474) 2.721 24.780 ( 0.000 7.169 -1.874) 7.410 25.243 ( 0.000 5.516 -0.029) 5.516 25.505 ( 0.000 0.869 -0.307) 0.922 25.508 ( -0.000 -1.107 0.048) 1.108 47.837 ( 0.000 20.183 0.050) 20.183 49.569 ( -0.000 -22.418 -1.060) 22.443 56.652 ( -0.000 -2.981 0.127) 2.984 56.939 ( 0.000 2.169 -0.319) 2.192 ======================= Grid point 488 (149/165) ======================= q-point: (-0.59 -0.29 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 12.147 3.598 -5.826) 13.944 2.547 ( -0.104 -14.357 -7.728) 16.305 3.008 ( -4.077 10.168 2.791) 11.305 3.983 ( -3.902 -1.342 3.367) 5.325 4.156 ( -3.787 6.506 6.263) 9.793 4.315 ( 4.679 -8.197 2.882) 9.869 4.898 ( -10.904 7.394 -0.546) 13.185 5.314 ( 9.196 -2.558 -2.703) 9.920 7.055 ( -5.140 9.815 -7.921) 13.620 11.286 ( -3.349 -14.389 21.712) 26.262 12.052 ( 25.991 -33.696 18.170) 46.272 14.337 ( 4.051 -6.465 -0.266) 7.634 24.710 ( -2.944 2.842 -1.733) 4.444 24.901 ( -0.212 3.750 -1.807) 4.168 25.355 ( 0.491 5.294 -0.012) 5.317 25.455 ( -3.217 -0.990 0.038) 3.366 25.515 ( -0.709 0.905 -0.316) 1.192 48.361 ( 11.423 21.005 -0.000) 23.911 49.016 ( -13.563 -19.565 -0.276) 23.808 56.612 ( 2.435 -3.517 0.261) 4.285 56.971 ( -1.018 1.940 -0.434) 2.233 ======================= Grid point 505 (150/165) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 0.000 9.623 0.000) 9.623 2.228 ( 0.000 21.654 0.000) 21.654 3.180 ( -0.000 -5.767 -0.000) 5.767 3.970 ( 0.000 1.432 0.000) 1.432 4.138 ( -0.000 -3.774 -0.000) 3.774 4.549 ( -0.000 -7.696 -0.000) 7.696 4.896 ( 0.000 5.449 0.000) 5.449 5.118 ( -0.000 -0.135 -0.000) 0.135 6.765 ( 0.000 10.698 0.000) 10.698 12.248 ( -0.000 -33.461 -0.000) 33.461 13.001 ( -0.000 -38.849 -0.000) 38.849 14.524 ( -0.000 -3.506 -0.000) 3.506 24.646 ( 0.000 8.449 0.000) 8.449 24.661 ( 0.000 3.469 0.000) 3.469 25.151 ( 0.000 3.662 0.000) 3.662 25.488 ( 0.000 0.933 0.000) 0.933 25.532 ( -0.000 -1.210 -0.000) 1.210 47.517 ( 0.000 11.913 0.000) 11.913 50.010 ( -0.000 -20.684 -0.000) 20.684 56.698 ( -0.000 -1.805 -0.000) 1.805 56.903 ( 0.000 1.692 0.000) 1.692 ======================= Grid point 508 (151/165) ======================= q-point: ( 0.30 -0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 13.616 6.450 -0.000) 15.067 2.633 ( -0.596 19.300 0.000) 19.309 2.962 ( -0.646 -15.322 -0.000) 15.335 3.979 ( -6.167 4.295 0.000) 7.515 3.996 ( -5.107 -2.813 0.000) 5.830 4.453 ( 5.557 -8.338 -0.000) 10.020 4.749 ( -15.830 7.932 0.000) 17.706 5.373 ( 13.973 -1.082 -0.000) 14.015 6.935 ( -4.544 10.983 0.000) 11.886 11.464 ( -11.826 -24.734 -0.000) 27.416 12.599 ( 29.784 -39.376 -0.000) 49.372 14.467 ( 4.112 -6.312 -0.000) 7.533 24.649 ( -5.486 5.224 0.000) 7.575 24.842 ( 2.733 4.189 0.000) 5.002 25.246 ( 0.324 5.601 0.000) 5.610 25.475 ( -3.310 -1.077 0.000) 3.481 25.498 ( -0.954 0.993 0.000) 1.377 47.950 ( 11.392 20.207 0.000) 23.197 49.436 ( -14.275 -22.440 -0.000) 26.596 56.675 ( 2.360 -3.066 -0.000) 3.869 56.935 ( -0.771 2.046 0.000) 2.187 ======================= Grid point 509 (152/165) ======================= q-point: ( 0.30 -0.30 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 6.242 -6.242 -0.000) 8.827 2.658 ( 9.001 -9.001 -0.000) 12.729 2.845 ( -9.261 9.261 0.000) 13.098 3.871 ( -4.049 4.049 0.000) 5.727 3.977 ( -5.543 5.543 0.000) 7.839 4.427 ( 7.889 -7.889 -0.000) 11.157 4.673 ( -11.921 11.921 0.000) 16.858 5.503 ( 7.232 -7.232 -0.000) 10.227 6.999 ( -8.687 8.687 0.000) 12.285 11.086 ( 6.470 -6.470 -0.000) 9.149 12.512 ( 36.679 -36.679 -0.000) 51.872 14.445 ( 6.525 -6.525 -0.000) 9.228 24.646 ( -5.280 5.280 0.000) 7.467 24.910 ( -0.849 0.849 0.000) 1.201 25.360 ( -2.472 2.472 0.000) 3.495 25.376 ( -2.145 2.145 0.000) 3.033 25.499 ( -1.233 1.233 0.000) 1.744 48.642 ( -1.380 1.380 0.000) 1.952 48.694 ( -0.566 0.566 0.000) 0.801 56.668 ( 3.364 -3.364 -0.000) 4.757 56.948 ( -1.710 1.710 0.000) 2.418 ======================= Grid point 529 (153/165) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 0.000 -15.371) 15.371 1.684 ( 0.000 0.000 -15.371) 15.371 3.025 ( 0.000 0.000 -14.445) 14.445 4.225 ( -0.000 -0.000 6.615) 6.615 4.225 ( -0.000 -0.000 6.615) 6.615 4.876 ( -0.000 -0.000 15.468) 15.468 4.947 ( 0.000 0.000 -6.719) 6.719 4.947 ( 0.000 0.000 -6.719) 6.719 6.943 ( 0.000 0.000 -13.072) 13.072 12.488 ( -0.000 -0.000 45.678) 45.678 12.488 ( -0.000 -0.000 45.678) 45.678 14.129 ( 0.000 0.000 -0.837) 0.837 24.616 ( 0.000 0.000 -5.258) 5.258 24.917 ( 0.000 0.000 -3.614) 3.614 25.457 ( 0.000 0.000 -0.238) 0.238 25.457 ( 0.000 0.000 -0.238) 0.238 25.520 ( 0.000 0.000 -0.368) 0.368 48.726 ( -0.000 -0.000 0.068) 0.068 48.726 ( -0.000 -0.000 0.068) 0.068 56.527 ( -0.000 -0.000 0.996) 0.996 56.986 ( 0.000 0.000 -1.384) 1.384 ======================= Grid point 550 (154/165) ======================= q-point: (-0.43 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 0.000 1.244 -11.813) 11.878 2.087 ( 0.000 -12.494 -11.651) 17.084 3.188 ( 0.000 5.586 -6.563) 8.618 4.107 ( -0.000 -0.970 6.049) 6.126 4.145 ( -0.000 -4.475 5.478) 7.074 4.541 ( -0.000 5.005 11.919) 12.927 5.050 ( 0.000 1.963 -5.499) 5.839 5.095 ( 0.000 -1.969 -4.015) 4.471 7.096 ( 0.000 7.567 -11.046) 13.390 11.702 ( -0.000 -5.770 37.485) 37.927 11.838 ( -0.000 -19.078 38.835) 43.269 14.183 ( -0.000 -4.033 -0.598) 4.078 24.702 ( 0.000 0.440 -3.828) 3.853 24.943 ( 0.000 3.379 -2.790) 4.382 25.430 ( 0.000 3.088 -0.160) 3.092 25.469 ( -0.000 -0.756 -0.073) 0.759 25.525 ( 0.000 0.405 -0.496) 0.640 48.592 ( 0.000 13.311 0.007) 13.311 48.842 ( -0.000 -11.681 0.169) 11.682 56.535 ( -0.000 -2.441 0.678) 2.533 56.998 ( 0.000 1.172 -1.042) 1.569 ======================= Grid point 570 (155/165) ======================= q-point: (-0.54 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.000 4.278 -5.979) 7.352 2.550 ( -0.000 -13.853 -8.348) 16.174 3.047 ( 0.000 11.536 2.930) 11.902 4.044 ( -0.000 -2.411 3.491) 4.243 4.148 ( -0.000 0.145 3.499) 3.502 4.296 ( -0.000 -2.426 5.639) 6.139 5.073 ( 0.000 4.195 -2.825) 5.057 5.155 ( 0.000 0.923 -1.366) 1.648 7.106 ( 0.000 10.187 -7.744) 12.796 11.370 ( -0.000 -17.699 18.659) 25.718 11.745 ( -0.000 -33.233 22.674) 40.232 14.297 ( -0.000 -6.437 -0.277) 6.443 24.740 ( 0.000 1.431 -1.837) 2.328 24.902 ( 0.000 5.372 -1.717) 5.640 25.350 ( 0.000 5.226 -0.064) 5.227 25.486 ( -0.000 -1.031 0.037) 1.032 25.522 ( 0.000 0.783 -0.317) 0.844 48.248 ( 0.000 20.970 0.024) 20.970 49.152 ( -0.000 -19.753 -0.299) 19.755 56.587 ( -0.000 -3.555 0.253) 3.564 56.981 ( 0.000 2.040 -0.461) 2.091 ======================= Grid point 571 (156/165) ======================= q-point: (-0.54 -0.34 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 3.920 -3.920 -6.773) 8.753 2.283 ( 6.504 -6.504 -6.664) 11.358 3.194 ( -7.409 7.409 -1.089) 10.534 3.977 ( -0.883 0.883 3.838) 4.036 4.153 ( 6.851 -6.851 2.736) 10.068 4.292 ( -5.359 5.359 6.893) 10.245 5.033 ( -6.484 6.484 -1.910) 9.366 5.248 ( 4.294 -4.294 -3.070) 6.805 7.209 ( -5.782 5.782 -6.809) 10.641 11.104 ( 4.106 -4.106 23.266) 23.979 11.493 ( 23.104 -23.104 20.799) 38.733 14.232 ( 4.009 -4.009 -0.306) 5.678 24.749 ( -1.218 1.218 -1.983) 2.626 24.961 ( -2.261 2.261 -1.530) 3.544 25.438 ( -1.329 1.329 0.097) 1.883 25.440 ( -1.214 1.214 -0.148) 1.723 25.529 ( -0.518 0.518 -0.350) 0.812 48.699 ( -1.299 1.299 0.061) 1.839 48.715 ( -0.544 0.544 -0.160) 0.786 56.551 ( 2.524 -2.524 0.335) 3.584 57.002 ( -1.175 1.175 -0.523) 1.742 ======================= Grid point 590 (157/165) ======================= q-point: ( 0.35 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 7.255 0.000) 7.255 2.638 ( 0.000 20.454 0.000) 20.454 2.969 ( -0.000 -15.050 -0.000) 15.050 4.026 ( 0.000 4.221 0.000) 4.221 4.068 ( -0.000 -3.417 -0.000) 3.417 4.392 ( -0.000 -8.454 -0.000) 8.454 5.003 ( 0.000 5.473 0.000) 5.473 5.137 ( 0.000 1.652 0.000) 1.652 6.980 ( 0.000 11.248 0.000) 11.248 11.650 ( -0.000 -27.963 -0.000) 27.963 12.236 ( -0.000 -39.529 -0.000) 39.529 14.426 ( -0.000 -6.270 -0.000) 6.270 24.719 ( 0.000 2.498 0.000) 2.498 24.798 ( 0.000 7.172 0.000) 7.172 25.243 ( 0.000 5.539 0.000) 5.539 25.506 ( 0.000 0.327 0.000) 0.327 25.509 ( -0.000 -0.579 -0.000) 0.579 47.836 ( 0.000 20.185 0.000) 20.185 49.580 ( -0.000 -23.003 -0.000) 23.003 56.650 ( -0.000 -3.043 -0.000) 3.043 56.942 ( 0.000 2.241 0.000) 2.241 ======================= Grid point 591 (158/165) ======================= q-point: ( 0.35 -0.35 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 12.214 4.231 -0.000) 12.926 2.632 ( -0.945 -17.606 -0.000) 17.631 2.969 ( -3.868 15.097 0.000) 15.585 3.947 ( -4.190 -1.678 0.000) 4.514 4.093 ( -4.500 6.754 0.000) 8.116 4.288 ( 5.637 -8.520 -0.000) 10.216 4.905 ( -11.969 8.015 0.000) 14.405 5.341 ( 9.462 -2.388 -0.000) 9.758 7.134 ( -4.991 9.227 0.000) 10.490 11.068 ( -4.538 -15.774 -0.000) 16.414 11.869 ( 28.666 -35.094 -0.000) 45.314 14.340 ( 4.040 -6.437 -0.000) 7.599 24.728 ( -3.036 3.003 0.000) 4.270 24.918 ( -0.140 3.631 0.000) 3.634 25.355 ( 0.435 5.294 0.000) 5.312 25.454 ( -3.204 -0.968 0.000) 3.347 25.518 ( -0.717 0.928 0.000) 1.173 48.362 ( 11.468 21.029 0.000) 23.953 49.019 ( -13.594 -19.794 -0.000) 24.013 56.609 ( 2.431 -3.564 -0.000) 4.314 56.975 ( -1.044 1.998 0.000) 2.255 ======================= Grid point 631 (159/165) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 0.000 0.000 -12.358) 12.358 1.955 ( 0.000 0.000 -12.358) 12.358 3.246 ( 0.000 0.000 -8.649) 8.649 4.097 ( -0.000 -0.000 6.250) 6.250 4.097 ( -0.000 -0.000 6.250) 6.250 4.598 ( -0.000 -0.000 12.701) 12.701 5.070 ( 0.000 0.000 -5.725) 5.725 5.070 ( 0.000 0.000 -5.725) 5.725 7.172 ( 0.000 0.000 -10.218) 10.218 11.647 ( -0.000 -0.000 39.501) 39.501 11.647 ( -0.000 -0.000 39.501) 39.501 14.143 ( 0.000 0.000 -0.623) 0.623 24.706 ( 0.000 0.000 -3.989) 3.989 24.976 ( 0.000 0.000 -2.441) 2.441 25.461 ( 0.000 0.000 -0.169) 0.169 25.461 ( 0.000 0.000 -0.169) 0.169 25.529 ( 0.000 0.000 -0.522) 0.522 48.725 ( 0.000 0.000 -0.033) 0.033 48.725 ( 0.000 0.000 -0.033) 0.033 56.510 ( -0.000 -0.000 0.757) 0.757 57.010 ( 0.000 0.000 -1.064) 1.064 ======================= Grid point 654 (160/165) ======================= q-point: (-0.49 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 0.000 2.118 -6.886) 7.205 2.273 ( -0.000 -11.997 -7.070) 13.925 3.268 ( 0.000 9.450 -2.099) 9.680 4.007 ( -0.000 -1.335 3.903) 4.126 4.060 ( -0.000 -5.866 3.095) 6.633 4.351 ( -0.000 4.538 7.088) 8.416 5.138 ( 0.000 2.381 -3.304) 4.073 5.163 ( 0.000 -0.021 -2.663) 2.663 7.267 ( 0.000 6.067 -6.281) 8.733 11.109 ( -0.000 -9.114 22.190) 23.988 11.219 ( -0.000 -19.855 23.314) 30.623 14.192 ( -0.000 -3.995 -0.318) 4.008 24.760 ( 0.000 0.679 -2.067) 2.176 24.983 ( 0.000 2.914 -1.381) 3.224 25.433 ( 0.000 3.104 -0.083) 3.105 25.470 ( -0.000 -0.632 -0.027) 0.632 25.534 ( 0.000 0.444 -0.359) 0.571 48.592 ( 0.000 13.371 -0.024) 13.371 48.842 ( -0.000 -11.619 -0.069) 11.619 56.525 ( -0.000 -2.561 0.363) 2.587 57.014 ( 0.000 1.236 -0.552) 1.353 ======================= Grid point 674 (161/165) ======================= q-point: ( 0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 0.000 4.874 0.000) 4.874 2.643 ( -0.000 -17.468 -0.000) 17.468 3.005 ( 0.000 17.193 0.000) 17.193 4.009 ( -0.000 -2.681 -0.000) 2.681 4.110 ( 0.000 2.325 0.000) 2.325 4.243 ( -0.000 -4.875 -0.000) 4.875 5.101 ( 0.000 4.511 0.000) 4.511 5.169 ( 0.000 1.451 0.000) 1.451 7.184 ( 0.000 9.409 0.000) 9.409 11.183 ( -0.000 -20.018 -0.000) 20.018 11.517 ( -0.000 -33.707 -0.000) 33.707 14.299 ( -0.000 -6.408 -0.000) 6.408 24.758 ( 0.000 1.581 0.000) 1.581 24.919 ( 0.000 5.219 0.000) 5.219 25.351 ( 0.000 5.240 0.000) 5.240 25.486 ( -0.000 -1.022 -0.000) 1.022 25.525 ( 0.000 0.811 0.000) 0.811 48.248 ( 0.000 20.993 0.000) 20.993 49.156 ( -0.000 -20.005 -0.000) 20.005 56.584 ( -0.000 -3.619 -0.000) 3.619 56.985 ( 0.000 2.105 0.000) 2.105 ======================= Grid point 677 (162/165) ======================= q-point: ( 0.40 0.60 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 3.808 -3.808 -0.000) 5.385 2.350 ( 6.271 -6.271 -0.000) 8.869 3.201 ( -8.536 8.536 0.000) 12.072 3.937 ( -0.820 0.820 0.000) 1.160 4.127 ( 7.161 -7.161 -0.000) 10.128 4.224 ( -5.236 5.236 0.000) 7.406 5.053 ( -7.201 7.201 0.000) 10.184 5.278 ( 4.143 -4.143 -0.000) 5.860 7.277 ( -5.266 5.266 0.000) 7.447 10.872 ( 4.215 -4.215 -0.000) 5.961 11.284 ( 24.457 -24.457 -0.000) 34.587 14.235 ( 3.996 -3.996 -0.000) 5.652 24.768 ( -1.299 1.299 0.000) 1.838 24.975 ( -2.128 2.128 0.000) 3.009 25.437 ( -1.407 1.407 0.000) 1.990 25.441 ( -1.186 1.186 0.000) 1.678 25.532 ( -0.528 0.528 0.000) 0.746 48.698 ( -1.317 1.317 0.000) 1.863 48.716 ( -0.491 0.491 0.000) 0.694 56.547 ( 2.552 -2.552 -0.000) 3.609 57.007 ( -1.207 1.207 0.000) 1.707 ======================= Grid point 738 (163/165) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 0.000 0.000 -7.212) 7.212 2.149 ( 0.000 0.000 -7.212) 7.212 3.368 ( 0.000 0.000 -4.001) 4.001 3.994 ( -0.000 -0.000 4.060) 4.060 3.994 ( -0.000 -0.000 4.060) 4.060 4.401 ( -0.000 -0.000 7.240) 7.240 5.161 ( 0.000 0.000 -3.482) 3.482 5.161 ( 0.000 0.000 -3.482) 3.482 7.327 ( 0.000 0.000 -5.574) 5.574 11.021 ( -0.000 -0.000 23.456) 23.456 11.021 ( -0.000 -0.000 23.456) 23.456 14.152 ( 0.000 0.000 -0.330) 0.330 24.767 ( 0.000 0.000 -2.146) 2.146 25.012 ( 0.000 0.000 -1.204) 1.204 25.464 ( 0.000 0.000 -0.088) 0.088 25.464 ( 0.000 0.000 -0.088) 0.088 25.538 ( 0.000 0.000 -0.370) 0.370 48.726 ( 0.000 0.000 -0.049) 0.049 48.726 ( 0.000 0.000 -0.049) 0.049 56.498 ( -0.000 -0.000 0.408) 0.408 57.026 ( 0.000 0.000 -0.580) 0.580 ======================= Grid point 763 (164/165) ======================= q-point: ( 0.45 0.55 -0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 0.000 2.454 0.000) 2.454 2.345 ( -0.000 -12.069 -0.000) 12.069 3.285 ( 0.000 11.323 0.000) 11.323 3.967 ( -0.000 -1.502 -0.000) 1.502 4.030 ( -0.000 -6.608 -0.000) 6.608 4.280 ( 0.000 4.451 0.000) 4.451 5.171 ( 0.000 2.571 0.000) 2.571 5.190 ( 0.000 0.691 0.000) 0.691 7.329 ( 0.000 5.359 0.000) 5.359 10.888 ( -0.000 -10.416 -0.000) 10.416 10.985 ( -0.000 -19.976 -0.000) 19.976 14.195 ( -0.000 -3.982 -0.000) 3.982 24.780 ( 0.000 0.758 0.000) 0.758 24.997 ( 0.000 2.754 0.000) 2.754 25.434 ( 0.000 3.110 0.000) 3.110 25.470 ( -0.000 -0.581 -0.000) 0.581 25.537 ( 0.000 0.455 0.000) 0.455 48.592 ( 0.000 13.394 0.000) 13.394 48.842 ( -0.000 -11.675 -0.000) 11.675 56.521 ( -0.000 -2.605 -0.000) 2.605 57.019 ( 0.000 1.267 0.000) 1.267 ======================= Grid point 846 (165/165) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 0.000 -0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 -0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 -0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 10.786 ( 0.000 0.000 0.000) 0.000 10.786 ( 0.000 0.000 0.000) 0.000 14.156 ( 0.000 0.000 0.000) 0.000 24.788 ( 0.000 -0.000 0.000) 0.000 25.023 ( 0.000 -0.000 0.000) 0.000 25.464 ( 0.000 0.000 0.000) 0.000 25.464 ( 0.000 -0.000 0.000) 0.000 25.542 ( 0.000 0.000 0.000) 0.000 48.727 ( 0.000 0.000 0.000) 0.000 48.727 ( 0.000 0.000 0.000) 0.000 56.494 ( 0.000 0.000 0.000) 0.000 57.032 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/33600 10.0 800.627 800.627 691.043 -0.000 -0.000 0.000 3/33600 20.0 319.059 319.059 328.641 -0.000 -0.000 0.000 3/33600 30.0 166.930 166.930 164.516 -0.000 -0.000 0.000 3/33600 40.0 95.112 95.112 87.621 -0.000 -0.000 0.000 3/33600 50.0 62.568 62.568 54.617 -0.000 -0.000 0.000 3/33600 60.0 45.831 45.831 38.672 -0.000 -0.000 0.000 3/33600 70.0 35.966 35.966 29.719 -0.000 -0.000 0.000 3/33600 80.0 29.494 29.494 24.025 -0.000 -0.000 0.000 3/33600 90.0 24.914 24.914 20.067 -0.000 -0.000 0.000 3/33600 100.0 21.499 21.499 17.151 -0.000 -0.000 0.000 3/33600 110.0 18.858 18.858 14.919 -0.000 -0.000 0.000 3/33600 120.0 16.762 16.762 13.165 -0.000 -0.000 0.000 3/33600 130.0 15.064 15.064 11.757 -0.000 -0.000 0.000 3/33600 140.0 13.665 13.665 10.610 -0.000 -0.000 0.000 3/33600 150.0 12.497 12.497 9.660 -0.000 -0.000 0.000 3/33600 160.0 11.509 11.509 8.863 -0.000 -0.000 0.000 3/33600 170.0 10.664 10.664 8.187 -0.000 -0.000 0.000 3/33600 180.0 9.935 9.935 7.607 -0.000 -0.000 0.000 3/33600 190.0 9.299 9.299 7.104 -0.000 -0.000 0.000 3/33600 200.0 8.741 8.741 6.665 -0.000 -0.000 0.000 3/33600 210.0 8.247 8.247 6.279 -0.000 -0.000 0.000 3/33600 220.0 7.807 7.807 5.936 -0.000 -0.000 0.000 3/33600 230.0 7.414 7.414 5.629 -0.000 -0.000 0.000 3/33600 240.0 7.059 7.059 5.354 -0.000 -0.000 0.000 3/33600 250.0 6.738 6.738 5.105 -0.000 -0.000 0.000 3/33600 260.0 6.447 6.447 4.879 -0.000 -0.000 0.000 3/33600 270.0 6.181 6.181 4.673 -0.000 -0.000 0.000 3/33600 280.0 5.938 5.938 4.484 -0.000 -0.000 0.000 3/33600 290.0 5.714 5.714 4.311 -0.000 -0.000 0.000 3/33600 300.0 5.508 5.508 4.151 -0.000 -0.000 0.000 3/33600 310.0 5.318 5.318 4.003 -0.000 -0.000 0.000 3/33600 320.0 5.141 5.141 3.866 -0.000 -0.000 0.000 3/33600 330.0 4.978 4.978 3.738 -0.000 -0.000 0.000 3/33600 340.0 4.825 4.825 3.618 -0.000 -0.000 0.000 3/33600 350.0 4.683 4.683 3.507 -0.000 -0.000 0.000 3/33600 360.0 4.551 4.551 3.402 -0.000 -0.000 0.000 3/33600 370.0 4.427 4.427 3.304 -0.000 -0.000 0.000 3/33600 380.0 4.310 4.310 3.211 -0.000 -0.000 0.000 3/33600 390.0 4.201 4.201 3.124 -0.000 -0.000 0.000 3/33600 400.0 4.098 4.098 3.041 -0.000 -0.000 0.000 3/33600 410.0 4.001 4.001 2.963 -0.000 -0.000 0.000 3/33600 420.0 3.909 3.909 2.889 -0.000 -0.000 0.000 3/33600 430.0 3.823 3.823 2.819 -0.000 -0.000 0.000 3/33600 440.0 3.741 3.741 2.752 -0.000 -0.000 0.000 3/33600 450.0 3.663 3.663 2.689 -0.000 -0.000 0.000 3/33600 460.0 3.589 3.589 2.628 -0.000 -0.000 0.000 3/33600 470.0 3.519 3.519 2.571 -0.000 -0.000 0.000 3/33600 480.0 3.452 3.452 2.516 -0.000 -0.000 0.000 3/33600 490.0 3.389 3.389 2.463 -0.000 -0.000 0.000 3/33600 500.0 3.328 3.328 2.412 -0.000 -0.000 0.000 3/33600 510.0 3.270 3.270 2.364 -0.000 -0.000 0.000 3/33600 520.0 3.215 3.215 2.318 -0.000 -0.000 0.000 3/33600 530.0 3.162 3.162 2.273 -0.000 -0.000 0.000 3/33600 540.0 3.111 3.111 2.230 -0.000 -0.000 0.000 3/33600 550.0 3.063 3.063 2.189 -0.000 -0.000 0.000 3/33600 560.0 3.016 3.016 2.150 -0.000 -0.000 0.000 3/33600 570.0 2.971 2.971 2.112 -0.000 -0.000 0.000 3/33600 580.0 2.928 2.928 2.075 -0.000 -0.000 0.000 3/33600 590.0 2.886 2.886 2.040 -0.000 -0.000 0.000 3/33600 600.0 2.846 2.846 2.005 -0.000 -0.000 0.000 3/33600 610.0 2.807 2.807 1.972 -0.000 -0.000 0.000 3/33600 620.0 2.770 2.770 1.941 -0.000 -0.000 0.000 3/33600 630.0 2.734 2.734 1.910 -0.000 -0.000 0.000 3/33600 640.0 2.699 2.699 1.880 -0.000 -0.000 0.000 3/33600 650.0 2.665 2.665 1.851 -0.000 -0.000 0.000 3/33600 660.0 2.632 2.632 1.823 -0.000 -0.000 0.000 3/33600 670.0 2.601 2.601 1.796 -0.000 -0.000 0.000 3/33600 680.0 2.570 2.570 1.770 -0.000 -0.000 0.000 3/33600 690.0 2.540 2.540 1.744 -0.000 -0.000 0.000 3/33600 700.0 2.511 2.511 1.719 -0.000 -0.000 0.000 3/33600 710.0 2.483 2.483 1.695 -0.000 -0.000 0.000 3/33600 720.0 2.455 2.455 1.672 -0.000 -0.000 0.000 3/33600 730.0 2.429 2.429 1.649 -0.000 -0.000 0.000 3/33600 740.0 2.403 2.403 1.627 -0.000 -0.000 0.000 3/33600 750.0 2.377 2.377 1.606 -0.000 -0.000 0.000 3/33600 760.0 2.353 2.353 1.585 -0.000 -0.000 0.000 3/33600 770.0 2.329 2.329 1.564 -0.000 -0.000 0.000 3/33600 780.0 2.305 2.305 1.544 -0.000 -0.000 0.000 3/33600 790.0 2.282 2.282 1.525 -0.000 -0.000 0.000 3/33600 800.0 2.260 2.260 1.506 -0.000 -0.000 0.000 3/33600 810.0 2.238 2.238 1.488 -0.000 -0.000 0.000 3/33600 820.0 2.217 2.217 1.470 -0.000 -0.000 0.000 3/33600 830.0 2.196 2.196 1.453 -0.000 -0.000 0.000 3/33600 840.0 2.176 2.176 1.436 -0.000 -0.000 0.000 3/33600 850.0 2.156 2.156 1.419 -0.000 -0.000 0.000 3/33600 860.0 2.136 2.136 1.403 -0.000 -0.000 0.000 3/33600 870.0 2.117 2.117 1.387 -0.000 -0.000 0.000 3/33600 880.0 2.098 2.098 1.371 -0.000 -0.000 0.000 3/33600 890.0 2.080 2.080 1.356 -0.000 -0.000 0.000 3/33600 900.0 2.062 2.062 1.341 -0.000 -0.000 0.000 3/33600 910.0 2.044 2.044 1.327 -0.000 -0.000 0.000 3/33600 920.0 2.027 2.027 1.312 -0.000 -0.000 0.000 3/33600 930.0 2.010 2.010 1.299 -0.000 -0.000 0.000 3/33600 940.0 1.994 1.994 1.285 -0.000 -0.000 0.000 3/33600 950.0 1.977 1.977 1.272 -0.000 -0.000 0.000 3/33600 960.0 1.961 1.961 1.259 -0.000 -0.000 0.000 3/33600 970.0 1.946 1.946 1.246 -0.000 -0.000 0.000 3/33600 980.0 1.930 1.930 1.233 -0.000 -0.000 0.000 3/33600 990.0 1.915 1.915 1.221 -0.000 -0.000 0.000 3/33600 1000.0 1.900 1.900 1.209 -0.000 -0.000 0.000 3/33600 Thermal conductivity related properties were written into "kappa-m21080.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:10:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|