----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:21:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.810751450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.810751450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.198293800000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 *3 O 0.19490120050690 0.80509879949310 0.50000000000000 15.999 4 O 0.30509879949309 0.30509879949309 0.00000000000000 15.999 5 O 0.69490120050690 0.69490120050690 0.00000000000000 15.999 6 O 0.80509879949310 0.19490120050690 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.810751450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.810751450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.198293800000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 2 *3 O 0.19490120050690 0.80509879949310 0.50000000000000 15.999 > 3 4 O 0.30509879949309 0.30509879949309 0.00000000000000 15.999 > 4 5 O 0.69490120050690 0.69490120050690 0.00000000000000 15.999 > 5 6 O 0.80509879949310 0.19490120050690 0.50000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.621502899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.621502899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.793175200000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 4 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.00000000000000 0.25000000000000 178.490 > 1 6 Hf 0.50000000000000 0.00000000000000 0.25000000000000 178.490 > 1 7 Hf 0.00000000000000 0.50000000000000 0.25000000000000 178.490 > 1 8 Hf 0.50000000000000 0.50000000000000 0.25000000000000 178.490 > 1 9 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 1 10 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 1 12 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 1 13 Hf 0.00000000000000 0.00000000000000 0.75000000000000 178.490 > 1 14 Hf 0.50000000000000 0.00000000000000 0.75000000000000 178.490 > 1 15 Hf 0.00000000000000 0.50000000000000 0.75000000000000 178.490 > 1 16 Hf 0.50000000000000 0.50000000000000 0.75000000000000 178.490 > 1 17 Hf 0.25000000000000 0.25000000000000 0.12500000000000 178.490 > 2 18 Hf 0.75000000000000 0.25000000000000 0.12500000000000 178.490 > 2 19 Hf 0.25000000000000 0.75000000000000 0.12500000000000 178.490 > 2 20 Hf 0.75000000000000 0.75000000000000 0.12500000000000 178.490 > 2 21 Hf 0.25000000000000 0.25000000000000 0.37500000000000 178.490 > 2 22 Hf 0.75000000000000 0.25000000000000 0.37500000000000 178.490 > 2 23 Hf 0.25000000000000 0.75000000000000 0.37500000000000 178.490 > 2 24 Hf 0.75000000000000 0.75000000000000 0.37500000000000 178.490 > 2 25 Hf 0.25000000000000 0.25000000000000 0.62500000000000 178.490 > 2 26 Hf 0.75000000000000 0.25000000000000 0.62500000000000 178.490 > 2 27 Hf 0.25000000000000 0.75000000000000 0.62500000000000 178.490 > 2 28 Hf 0.75000000000000 0.75000000000000 0.62500000000000 178.490 > 2 29 Hf 0.25000000000000 0.25000000000000 0.87500000000000 178.490 > 2 30 Hf 0.75000000000000 0.25000000000000 0.87500000000000 178.490 > 2 31 Hf 0.25000000000000 0.75000000000000 0.87500000000000 178.490 > 2 32 Hf 0.75000000000000 0.75000000000000 0.87500000000000 178.490 > 2 *33 O 0.09745060025345 0.40254939974655 0.12500000000000 15.999 > 3 34 O 0.59745060025345 0.40254939974655 0.12500000000000 15.999 > 3 35 O 0.09745060025345 0.90254939974655 0.12500000000000 15.999 > 3 36 O 0.59745060025345 0.90254939974655 0.12500000000000 15.999 > 3 37 O 0.09745060025345 0.40254939974655 0.37500000000000 15.999 > 3 38 O 0.59745060025345 0.40254939974655 0.37500000000000 15.999 > 3 39 O 0.09745060025345 0.90254939974655 0.37500000000000 15.999 > 3 40 O 0.59745060025345 0.90254939974655 0.37500000000000 15.999 > 3 41 O 0.09745060025345 0.40254939974655 0.62500000000000 15.999 > 3 42 O 0.59745060025345 0.40254939974655 0.62500000000000 15.999 > 3 43 O 0.09745060025345 0.90254939974655 0.62500000000000 15.999 > 3 44 O 0.59745060025345 0.90254939974655 0.62500000000000 15.999 > 3 45 O 0.09745060025345 0.40254939974655 0.87500000000000 15.999 > 3 46 O 0.59745060025345 0.40254939974655 0.87500000000000 15.999 > 3 47 O 0.09745060025345 0.90254939974655 0.87500000000000 15.999 > 3 48 O 0.59745060025345 0.90254939974655 0.87500000000000 15.999 > 3 49 O 0.15254939974655 0.15254939974655 0.00000000000000 15.999 > 4 50 O 0.65254939974655 0.15254939974655 0.00000000000000 15.999 > 4 51 O 0.15254939974655 0.65254939974655 0.00000000000000 15.999 > 4 52 O 0.65254939974655 0.65254939974655 0.00000000000000 15.999 > 4 53 O 0.15254939974655 0.15254939974655 0.25000000000000 15.999 > 4 54 O 0.65254939974655 0.15254939974655 0.25000000000000 15.999 > 4 55 O 0.15254939974655 0.65254939974655 0.25000000000000 15.999 > 4 56 O 0.65254939974655 0.65254939974655 0.25000000000000 15.999 > 4 57 O 0.15254939974655 0.15254939974655 0.50000000000000 15.999 > 4 58 O 0.65254939974655 0.15254939974655 0.50000000000000 15.999 > 4 59 O 0.15254939974655 0.65254939974655 0.50000000000000 15.999 > 4 60 O 0.65254939974655 0.65254939974655 0.50000000000000 15.999 > 4 61 O 0.15254939974655 0.15254939974655 0.75000000000000 15.999 > 4 62 O 0.65254939974655 0.15254939974655 0.75000000000000 15.999 > 4 63 O 0.15254939974655 0.65254939974655 0.75000000000000 15.999 > 4 64 O 0.65254939974655 0.65254939974655 0.75000000000000 15.999 > 4 65 O 0.34745060025345 0.34745060025345 0.00000000000000 15.999 > 5 66 O 0.84745060025345 0.34745060025345 0.00000000000000 15.999 > 5 67 O 0.34745060025345 0.84745060025345 0.00000000000000 15.999 > 5 68 O 0.84745060025345 0.84745060025345 0.00000000000000 15.999 > 5 69 O 0.34745060025345 0.34745060025345 0.25000000000000 15.999 > 5 70 O 0.84745060025345 0.34745060025345 0.25000000000000 15.999 > 5 71 O 0.34745060025345 0.84745060025345 0.25000000000000 15.999 > 5 72 O 0.84745060025345 0.84745060025345 0.25000000000000 15.999 > 5 73 O 0.34745060025345 0.34745060025345 0.50000000000000 15.999 > 5 74 O 0.84745060025345 0.34745060025345 0.50000000000000 15.999 > 5 75 O 0.34745060025345 0.84745060025345 0.50000000000000 15.999 > 5 76 O 0.84745060025345 0.84745060025345 0.50000000000000 15.999 > 5 77 O 0.34745060025345 0.34745060025345 0.75000000000000 15.999 > 5 78 O 0.84745060025345 0.34745060025345 0.75000000000000 15.999 > 5 79 O 0.34745060025345 0.84745060025345 0.75000000000000 15.999 > 5 80 O 0.84745060025345 0.84745060025345 0.75000000000000 15.999 > 5 81 O 0.40254939974655 0.09745060025345 0.12500000000000 15.999 > 6 82 O 0.90254939974655 0.09745060025345 0.12500000000000 15.999 > 6 83 O 0.40254939974655 0.59745060025345 0.12500000000000 15.999 > 6 84 O 0.90254939974655 0.59745060025345 0.12500000000000 15.999 > 6 85 O 0.40254939974655 0.09745060025345 0.37500000000000 15.999 > 6 86 O 0.90254939974655 0.09745060025345 0.37500000000000 15.999 > 6 87 O 0.40254939974655 0.59745060025345 0.37500000000000 15.999 > 6 88 O 0.90254939974655 0.59745060025345 0.37500000000000 15.999 > 6 89 O 0.40254939974655 0.09745060025345 0.62500000000000 15.999 > 6 90 O 0.90254939974655 0.09745060025345 0.62500000000000 15.999 > 6 91 O 0.40254939974655 0.59745060025345 0.62500000000000 15.999 > 6 92 O 0.90254939974655 0.59745060025345 0.62500000000000 15.999 > 6 93 O 0.40254939974655 0.09745060025345 0.87500000000000 15.999 > 6 94 O 0.90254939974655 0.09745060025345 0.87500000000000 15.999 > 6 95 O 0.40254939974655 0.59745060025345 0.87500000000000 15.999 > 6 96 O 0.90254939974655 0.59745060025345 0.87500000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5320004 0.0000000 0.0000000 0.0000000 4.5320004 0.0000000 0.0000000 0.0000000 5.1303090 -------------------------- Born effective charges -------------------------- 1 Hf 5.3111542 0.6198859 0.0000000 0.6198859 5.3111542 0.0000000 0.0000000 0.0000000 6.2270838 2 Hf 5.3111542 -0.6198859 0.0000000 -0.6198859 5.3111542 0.0000000 0.0000000 0.0000000 6.2270838 3 O -2.6555771 1.3279813 0.0000000 1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 4 O -2.6555771 -1.3279813 0.0000000 -1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 5 O -2.6555771 -1.3279813 0.0000000 -1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 6 O -2.6555771 1.3279813 0.0000000 1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 223 Number of blocks in projector: 223 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 57 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 52 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (223, 217), data: False |-- (48, 46), data: True |-- (52, 52), data: True |-- (57, 55), data: True |-- (66, 64), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.071 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.076 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 223 Number of blocks in projector: 223 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 57 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 52 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (223, 217), data: False |-- (48, 46), data: True |-- (52, 52), data: True |-- (57, 55), data: True |-- (66, 64), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:21:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:21:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.810751450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.810751450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.198293800000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 3 O 0.19490120050690 0.80509879949310 0.50000000000000 15.999 4 O 0.30509879949309 0.30509879949309 0.00000000000000 15.999 5 O 0.69490120050690 0.69490120050690 0.00000000000000 15.999 6 O 0.80509879949310 0.19490120050690 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.621502899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.621502899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.793175200000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 4 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.00000000000000 0.25000000000000 178.490 > 1 6 Hf 0.50000000000000 0.00000000000000 0.25000000000000 178.490 > 1 7 Hf 0.00000000000000 0.50000000000000 0.25000000000000 178.490 > 1 8 Hf 0.50000000000000 0.50000000000000 0.25000000000000 178.490 > 1 9 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 1 10 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 1 12 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 1 13 Hf 0.00000000000000 0.00000000000000 0.75000000000000 178.490 > 1 14 Hf 0.50000000000000 0.00000000000000 0.75000000000000 178.490 > 1 15 Hf 0.00000000000000 0.50000000000000 0.75000000000000 178.490 > 1 16 Hf 0.50000000000000 0.50000000000000 0.75000000000000 178.490 > 1 17 Hf 0.25000000000000 0.25000000000000 0.12500000000000 178.490 > 17 18 Hf 0.75000000000000 0.25000000000000 0.12500000000000 178.490 > 17 19 Hf 0.25000000000000 0.75000000000000 0.12500000000000 178.490 > 17 20 Hf 0.75000000000000 0.75000000000000 0.12500000000000 178.490 > 17 21 Hf 0.25000000000000 0.25000000000000 0.37500000000000 178.490 > 17 22 Hf 0.75000000000000 0.25000000000000 0.37500000000000 178.490 > 17 23 Hf 0.25000000000000 0.75000000000000 0.37500000000000 178.490 > 17 24 Hf 0.75000000000000 0.75000000000000 0.37500000000000 178.490 > 17 25 Hf 0.25000000000000 0.25000000000000 0.62500000000000 178.490 > 17 26 Hf 0.75000000000000 0.25000000000000 0.62500000000000 178.490 > 17 27 Hf 0.25000000000000 0.75000000000000 0.62500000000000 178.490 > 17 28 Hf 0.75000000000000 0.75000000000000 0.62500000000000 178.490 > 17 29 Hf 0.25000000000000 0.25000000000000 0.87500000000000 178.490 > 17 30 Hf 0.75000000000000 0.25000000000000 0.87500000000000 178.490 > 17 31 Hf 0.25000000000000 0.75000000000000 0.87500000000000 178.490 > 17 32 Hf 0.75000000000000 0.75000000000000 0.87500000000000 178.490 > 17 33 O 0.09745060025345 0.40254939974655 0.12500000000000 15.999 > 33 34 O 0.59745060025345 0.40254939974655 0.12500000000000 15.999 > 33 35 O 0.09745060025345 0.90254939974655 0.12500000000000 15.999 > 33 36 O 0.59745060025345 0.90254939974655 0.12500000000000 15.999 > 33 37 O 0.09745060025345 0.40254939974655 0.37500000000000 15.999 > 33 38 O 0.59745060025345 0.40254939974655 0.37500000000000 15.999 > 33 39 O 0.09745060025345 0.90254939974655 0.37500000000000 15.999 > 33 40 O 0.59745060025345 0.90254939974655 0.37500000000000 15.999 > 33 41 O 0.09745060025345 0.40254939974655 0.62500000000000 15.999 > 33 42 O 0.59745060025345 0.40254939974655 0.62500000000000 15.999 > 33 43 O 0.09745060025345 0.90254939974655 0.62500000000000 15.999 > 33 44 O 0.59745060025345 0.90254939974655 0.62500000000000 15.999 > 33 45 O 0.09745060025345 0.40254939974655 0.87500000000000 15.999 > 33 46 O 0.59745060025345 0.40254939974655 0.87500000000000 15.999 > 33 47 O 0.09745060025345 0.90254939974655 0.87500000000000 15.999 > 33 48 O 0.59745060025345 0.90254939974655 0.87500000000000 15.999 > 33 49 O 0.15254939974655 0.15254939974655 0.00000000000000 15.999 > 49 50 O 0.65254939974655 0.15254939974655 0.00000000000000 15.999 > 49 51 O 0.15254939974655 0.65254939974655 0.00000000000000 15.999 > 49 52 O 0.65254939974655 0.65254939974655 0.00000000000000 15.999 > 49 53 O 0.15254939974655 0.15254939974655 0.25000000000000 15.999 > 49 54 O 0.65254939974655 0.15254939974655 0.25000000000000 15.999 > 49 55 O 0.15254939974655 0.65254939974655 0.25000000000000 15.999 > 49 56 O 0.65254939974655 0.65254939974655 0.25000000000000 15.999 > 49 57 O 0.15254939974655 0.15254939974655 0.50000000000000 15.999 > 49 58 O 0.65254939974655 0.15254939974655 0.50000000000000 15.999 > 49 59 O 0.15254939974655 0.65254939974655 0.50000000000000 15.999 > 49 60 O 0.65254939974655 0.65254939974655 0.50000000000000 15.999 > 49 61 O 0.15254939974655 0.15254939974655 0.75000000000000 15.999 > 49 62 O 0.65254939974655 0.15254939974655 0.75000000000000 15.999 > 49 63 O 0.15254939974655 0.65254939974655 0.75000000000000 15.999 > 49 64 O 0.65254939974655 0.65254939974655 0.75000000000000 15.999 > 49 65 O 0.34745060025345 0.34745060025345 0.00000000000000 15.999 > 65 66 O 0.84745060025345 0.34745060025345 0.00000000000000 15.999 > 65 67 O 0.34745060025345 0.84745060025345 0.00000000000000 15.999 > 65 68 O 0.84745060025345 0.84745060025345 0.00000000000000 15.999 > 65 69 O 0.34745060025345 0.34745060025345 0.25000000000000 15.999 > 65 70 O 0.84745060025345 0.34745060025345 0.25000000000000 15.999 > 65 71 O 0.34745060025345 0.84745060025345 0.25000000000000 15.999 > 65 72 O 0.84745060025345 0.84745060025345 0.25000000000000 15.999 > 65 73 O 0.34745060025345 0.34745060025345 0.50000000000000 15.999 > 65 74 O 0.84745060025345 0.34745060025345 0.50000000000000 15.999 > 65 75 O 0.34745060025345 0.84745060025345 0.50000000000000 15.999 > 65 76 O 0.84745060025345 0.84745060025345 0.50000000000000 15.999 > 65 77 O 0.34745060025345 0.34745060025345 0.75000000000000 15.999 > 65 78 O 0.84745060025345 0.34745060025345 0.75000000000000 15.999 > 65 79 O 0.34745060025345 0.84745060025345 0.75000000000000 15.999 > 65 80 O 0.84745060025345 0.84745060025345 0.75000000000000 15.999 > 65 81 O 0.40254939974655 0.09745060025345 0.12500000000000 15.999 > 81 82 O 0.90254939974655 0.09745060025345 0.12500000000000 15.999 > 81 83 O 0.40254939974655 0.59745060025345 0.12500000000000 15.999 > 81 84 O 0.90254939974655 0.59745060025345 0.12500000000000 15.999 > 81 85 O 0.40254939974655 0.09745060025345 0.37500000000000 15.999 > 81 86 O 0.90254939974655 0.09745060025345 0.37500000000000 15.999 > 81 87 O 0.40254939974655 0.59745060025345 0.37500000000000 15.999 > 81 88 O 0.90254939974655 0.59745060025345 0.37500000000000 15.999 > 81 89 O 0.40254939974655 0.09745060025345 0.62500000000000 15.999 > 81 90 O 0.90254939974655 0.09745060025345 0.62500000000000 15.999 > 81 91 O 0.40254939974655 0.59745060025345 0.62500000000000 15.999 > 81 92 O 0.90254939974655 0.59745060025345 0.62500000000000 15.999 > 81 93 O 0.40254939974655 0.09745060025345 0.87500000000000 15.999 > 81 94 O 0.90254939974655 0.09745060025345 0.87500000000000 15.999 > 81 95 O 0.40254939974655 0.59745060025345 0.87500000000000 15.999 > 81 96 O 0.90254939974655 0.59745060025345 0.87500000000000 15.999 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5320004 0.0000000 0.0000000 0.0000000 4.5320004 0.0000000 0.0000000 0.0000000 5.1303090 -------------------------- Born effective charges -------------------------- 1 Hf 5.3111542 0.6198859 0.0000000 0.6198859 5.3111542 0.0000000 0.0000000 0.0000000 6.2270838 2 Hf 5.3111542 -0.6198859 0.0000000 -0.6198859 5.3111542 0.0000000 0.0000000 0.0000000 6.2270838 3 O -2.6555771 1.3279813 0.0000000 1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 4 O -2.6555771 -1.3279813 0.0000000 -1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 5 O -2.6555771 -1.3279813 0.0000000 -1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 6 O -2.6555771 1.3279813 0.0000000 1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000048 (zyz) -0.00000048 (zyz) -0.00000048 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:21:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:21:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.810751450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.810751450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.198293800000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 3 O 0.19490120050690 0.80509879949310 0.50000000000000 15.999 4 O 0.30509879949309 0.30509879949309 0.00000000000000 15.999 5 O 0.69490120050690 0.69490120050690 0.00000000000000 15.999 6 O 0.80509879949310 0.19490120050690 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.621502899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.621502899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.793175200000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 4 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.00000000000000 0.25000000000000 178.490 > 1 6 Hf 0.50000000000000 0.00000000000000 0.25000000000000 178.490 > 1 7 Hf 0.00000000000000 0.50000000000000 0.25000000000000 178.490 > 1 8 Hf 0.50000000000000 0.50000000000000 0.25000000000000 178.490 > 1 9 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 1 10 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 1 12 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 1 13 Hf 0.00000000000000 0.00000000000000 0.75000000000000 178.490 > 1 14 Hf 0.50000000000000 0.00000000000000 0.75000000000000 178.490 > 1 15 Hf 0.00000000000000 0.50000000000000 0.75000000000000 178.490 > 1 16 Hf 0.50000000000000 0.50000000000000 0.75000000000000 178.490 > 1 17 Hf 0.25000000000000 0.25000000000000 0.12500000000000 178.490 > 17 18 Hf 0.75000000000000 0.25000000000000 0.12500000000000 178.490 > 17 19 Hf 0.25000000000000 0.75000000000000 0.12500000000000 178.490 > 17 20 Hf 0.75000000000000 0.75000000000000 0.12500000000000 178.490 > 17 21 Hf 0.25000000000000 0.25000000000000 0.37500000000000 178.490 > 17 22 Hf 0.75000000000000 0.25000000000000 0.37500000000000 178.490 > 17 23 Hf 0.25000000000000 0.75000000000000 0.37500000000000 178.490 > 17 24 Hf 0.75000000000000 0.75000000000000 0.37500000000000 178.490 > 17 25 Hf 0.25000000000000 0.25000000000000 0.62500000000000 178.490 > 17 26 Hf 0.75000000000000 0.25000000000000 0.62500000000000 178.490 > 17 27 Hf 0.25000000000000 0.75000000000000 0.62500000000000 178.490 > 17 28 Hf 0.75000000000000 0.75000000000000 0.62500000000000 178.490 > 17 29 Hf 0.25000000000000 0.25000000000000 0.87500000000000 178.490 > 17 30 Hf 0.75000000000000 0.25000000000000 0.87500000000000 178.490 > 17 31 Hf 0.25000000000000 0.75000000000000 0.87500000000000 178.490 > 17 32 Hf 0.75000000000000 0.75000000000000 0.87500000000000 178.490 > 17 33 O 0.09745060025345 0.40254939974655 0.12500000000000 15.999 > 33 34 O 0.59745060025345 0.40254939974655 0.12500000000000 15.999 > 33 35 O 0.09745060025345 0.90254939974655 0.12500000000000 15.999 > 33 36 O 0.59745060025345 0.90254939974655 0.12500000000000 15.999 > 33 37 O 0.09745060025345 0.40254939974655 0.37500000000000 15.999 > 33 38 O 0.59745060025345 0.40254939974655 0.37500000000000 15.999 > 33 39 O 0.09745060025345 0.90254939974655 0.37500000000000 15.999 > 33 40 O 0.59745060025345 0.90254939974655 0.37500000000000 15.999 > 33 41 O 0.09745060025345 0.40254939974655 0.62500000000000 15.999 > 33 42 O 0.59745060025345 0.40254939974655 0.62500000000000 15.999 > 33 43 O 0.09745060025345 0.90254939974655 0.62500000000000 15.999 > 33 44 O 0.59745060025345 0.90254939974655 0.62500000000000 15.999 > 33 45 O 0.09745060025345 0.40254939974655 0.87500000000000 15.999 > 33 46 O 0.59745060025345 0.40254939974655 0.87500000000000 15.999 > 33 47 O 0.09745060025345 0.90254939974655 0.87500000000000 15.999 > 33 48 O 0.59745060025345 0.90254939974655 0.87500000000000 15.999 > 33 49 O 0.15254939974655 0.15254939974655 0.00000000000000 15.999 > 49 50 O 0.65254939974655 0.15254939974655 0.00000000000000 15.999 > 49 51 O 0.15254939974655 0.65254939974655 0.00000000000000 15.999 > 49 52 O 0.65254939974655 0.65254939974655 0.00000000000000 15.999 > 49 53 O 0.15254939974655 0.15254939974655 0.25000000000000 15.999 > 49 54 O 0.65254939974655 0.15254939974655 0.25000000000000 15.999 > 49 55 O 0.15254939974655 0.65254939974655 0.25000000000000 15.999 > 49 56 O 0.65254939974655 0.65254939974655 0.25000000000000 15.999 > 49 57 O 0.15254939974655 0.15254939974655 0.50000000000000 15.999 > 49 58 O 0.65254939974655 0.15254939974655 0.50000000000000 15.999 > 49 59 O 0.15254939974655 0.65254939974655 0.50000000000000 15.999 > 49 60 O 0.65254939974655 0.65254939974655 0.50000000000000 15.999 > 49 61 O 0.15254939974655 0.15254939974655 0.75000000000000 15.999 > 49 62 O 0.65254939974655 0.15254939974655 0.75000000000000 15.999 > 49 63 O 0.15254939974655 0.65254939974655 0.75000000000000 15.999 > 49 64 O 0.65254939974655 0.65254939974655 0.75000000000000 15.999 > 49 65 O 0.34745060025345 0.34745060025345 0.00000000000000 15.999 > 65 66 O 0.84745060025345 0.34745060025345 0.00000000000000 15.999 > 65 67 O 0.34745060025345 0.84745060025345 0.00000000000000 15.999 > 65 68 O 0.84745060025345 0.84745060025345 0.00000000000000 15.999 > 65 69 O 0.34745060025345 0.34745060025345 0.25000000000000 15.999 > 65 70 O 0.84745060025345 0.34745060025345 0.25000000000000 15.999 > 65 71 O 0.34745060025345 0.84745060025345 0.25000000000000 15.999 > 65 72 O 0.84745060025345 0.84745060025345 0.25000000000000 15.999 > 65 73 O 0.34745060025345 0.34745060025345 0.50000000000000 15.999 > 65 74 O 0.84745060025345 0.34745060025345 0.50000000000000 15.999 > 65 75 O 0.34745060025345 0.84745060025345 0.50000000000000 15.999 > 65 76 O 0.84745060025345 0.84745060025345 0.50000000000000 15.999 > 65 77 O 0.34745060025345 0.34745060025345 0.75000000000000 15.999 > 65 78 O 0.84745060025345 0.34745060025345 0.75000000000000 15.999 > 65 79 O 0.34745060025345 0.84745060025345 0.75000000000000 15.999 > 65 80 O 0.84745060025345 0.84745060025345 0.75000000000000 15.999 > 65 81 O 0.40254939974655 0.09745060025345 0.12500000000000 15.999 > 81 82 O 0.90254939974655 0.09745060025345 0.12500000000000 15.999 > 81 83 O 0.40254939974655 0.59745060025345 0.12500000000000 15.999 > 81 84 O 0.90254939974655 0.59745060025345 0.12500000000000 15.999 > 81 85 O 0.40254939974655 0.09745060025345 0.37500000000000 15.999 > 81 86 O 0.90254939974655 0.09745060025345 0.37500000000000 15.999 > 81 87 O 0.40254939974655 0.59745060025345 0.37500000000000 15.999 > 81 88 O 0.90254939974655 0.59745060025345 0.37500000000000 15.999 > 81 89 O 0.40254939974655 0.09745060025345 0.62500000000000 15.999 > 81 90 O 0.90254939974655 0.09745060025345 0.62500000000000 15.999 > 81 91 O 0.40254939974655 0.59745060025345 0.62500000000000 15.999 > 81 92 O 0.90254939974655 0.59745060025345 0.62500000000000 15.999 > 81 93 O 0.40254939974655 0.09745060025345 0.87500000000000 15.999 > 81 94 O 0.90254939974655 0.09745060025345 0.87500000000000 15.999 > 81 95 O 0.40254939974655 0.59745060025345 0.87500000000000 15.999 > 81 96 O 0.90254939974655 0.59745060025345 0.87500000000000 15.999 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5320004 0.0000000 0.0000000 0.0000000 4.5320004 0.0000000 0.0000000 0.0000000 5.1303090 -------------------------- Born effective charges -------------------------- 1 Hf 5.3111542 0.6198859 0.0000000 0.6198859 5.3111542 0.0000000 0.0000000 0.0000000 6.2270838 2 Hf 5.3111542 -0.6198859 0.0000000 -0.6198859 5.3111542 0.0000000 0.0000000 0.0000000 6.2270838 3 O -2.6555771 1.3279813 0.0000000 1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 4 O -2.6555771 -1.3279813 0.0000000 -1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 5 O -2.6555771 -1.3279813 0.0000000 -1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 6 O -2.6555771 1.3279813 0.0000000 1.3279813 -2.6555771 0.0000000 0.0000000 0.0000000 -3.1135419 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000048 (zyz) -0.00000048 (zyz) -0.00000048 (zzy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 16 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.99, Number of G-points: 315, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/189) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 8.590 ( 0.000 0.000 0.000) 0.000 11.578 ( 0.000 0.000 0.000) 0.000 12.684 ( 0.000 0.000 0.000) 0.000 14.028 ( 0.000 0.000 0.000) 0.000 14.028 ( 0.000 0.000 0.000) 0.000 14.704 ( 0.000 0.000 0.000) 0.000 14.704 ( 0.000 0.000 0.000) 0.000 19.081 ( 0.000 0.000 0.000) 0.000 23.946 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/189) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 31.396 0.000 0.000) 31.396 0.985 ( 46.442 0.000 0.000) 46.442 1.121 ( 53.241 0.000 0.000) 53.241 2.867 ( -1.487 0.000 0.000) 1.487 3.770 ( 12.451 0.000 0.000) 12.451 6.301 ( -0.399 0.000 0.000) 0.399 6.415 ( -3.665 0.000 0.000) 3.665 6.594 ( 2.374 0.000 0.000) 2.374 8.720 ( 12.330 0.000 0.000) 12.330 9.703 ( 4.981 0.000 0.000) 4.981 11.504 ( -6.784 0.000 0.000) 6.784 12.615 ( -6.711 0.000 0.000) 6.711 14.182 ( 14.560 0.000 0.000) 14.560 14.704 ( -0.018 0.000 0.000) 0.018 14.708 ( 0.326 0.000 0.000) 0.326 18.977 ( -9.875 0.000 0.000) 9.875 21.919 ( 6.104 0.000 0.000) 6.104 23.898 ( -4.570 0.000 0.000) 4.570 ======================= Grid point 2 (3/189) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 26.554 0.000 0.000) 26.554 1.916 ( 42.821 0.000 0.000) 42.821 2.199 ( 50.136 0.000 0.000) 50.136 2.819 ( -3.123 0.000 0.000) 3.123 4.101 ( 17.747 0.000 0.000) 17.747 6.194 ( -9.943 0.000 0.000) 9.943 6.315 ( -5.423 0.000 0.000) 5.423 6.707 ( 7.139 0.000 0.000) 7.139 9.089 ( 22.735 0.000 0.000) 22.735 9.852 ( 9.085 0.000 0.000) 9.085 11.318 ( -10.577 0.000 0.000) 10.577 12.403 ( -13.655 0.000 0.000) 13.655 14.613 ( 26.408 0.000 0.000) 26.408 14.705 ( 0.152 0.000 0.000) 0.152 14.716 ( 0.482 0.000 0.000) 0.482 18.677 ( -18.849 0.000 0.000) 18.849 22.097 ( 10.735 0.000 0.000) 10.735 23.759 ( -8.655 0.000 0.000) 8.655 ======================= Grid point 3 (4/189) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 20.638 0.000 0.000) 20.638 2.735 ( -5.078 0.000 0.000) 5.078 2.758 ( 38.022 0.000 0.000) 38.022 3.192 ( 45.070 0.000 0.000) 45.070 4.421 ( 10.642 0.000 0.000) 10.642 5.904 ( -17.761 0.000 0.000) 17.761 6.233 ( -0.962 0.000 0.000) 0.962 6.819 ( 2.288 0.000 0.000) 2.288 9.640 ( 29.596 0.000 0.000) 29.596 10.070 ( 11.606 0.000 0.000) 11.606 11.083 ( -11.799 0.000 0.000) 11.799 12.047 ( -20.560 0.000 0.000) 20.560 14.710 ( 0.402 0.000 0.000) 0.402 14.726 ( 0.382 0.000 0.000) 0.382 15.255 ( 34.682 0.000 0.000) 34.682 18.201 ( -26.783 0.000 0.000) 26.783 22.353 ( 13.598 0.000 0.000) 13.598 23.544 ( -11.886 0.000 0.000) 11.886 ======================= Grid point 4 (5/189) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 15.197 0.000 0.000) 15.197 2.605 ( -7.566 0.000 0.000) 7.566 3.487 ( 31.881 0.000 0.000) 31.881 4.042 ( 33.693 0.000 0.000) 33.693 4.482 ( -2.632 0.000 0.000) 2.632 5.459 ( -24.997 0.000 0.000) 24.997 6.322 ( 9.483 0.000 0.000) 9.483 6.776 ( -6.467 0.000 0.000) 6.467 10.290 ( 32.202 0.000 0.000) 32.202 10.323 ( 12.467 0.000 0.000) 12.467 10.834 ( -12.048 0.000 0.000) 12.048 11.554 ( -26.650 0.000 0.000) 26.650 14.720 ( 0.478 0.000 0.000) 0.478 14.731 ( 0.071 0.000 0.000) 0.071 16.025 ( 38.567 0.000 0.000) 38.567 17.572 ( -33.436 0.000 0.000) 33.436 22.652 ( 14.978 0.000 0.000) 14.978 23.272 ( -14.060 0.000 0.000) 14.060 ======================= Grid point 5 (6/189) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -10.852 0.000 0.000) 10.852 2.415 ( 10.852 0.000 0.000) 10.852 4.057 ( -21.636 0.000 0.000) 21.636 4.057 ( 21.636 0.000 0.000) 21.636 4.872 ( -30.823 0.000 0.000) 30.823 4.872 ( 30.823 0.000 0.000) 30.823 6.569 ( -12.400 0.000 0.000) 12.400 6.569 ( 12.400 0.000 0.000) 12.400 10.581 ( -12.327 0.000 0.000) 12.327 10.581 ( 12.327 0.000 0.000) 12.327 10.952 ( -30.899 0.000 0.000) 30.899 10.952 ( 30.899 0.000 0.000) 30.899 14.728 ( -0.283 0.000 0.000) 0.283 14.728 ( 0.283 0.000 0.000) 0.283 16.826 ( -37.833 0.000 0.000) 37.833 16.826 ( 37.833 0.000 0.000) 37.833 22.967 ( -15.102 0.000 0.000) 15.102 22.967 ( 15.102 0.000 0.000) 15.102 ======================= Grid point 12 (7/189) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 19.294 19.294 0.000) 27.286 0.932 ( 20.321 20.321 0.000) 28.738 1.853 ( 42.407 42.407 0.000) 59.973 2.852 ( -1.490 -1.490 0.000) 2.107 3.901 ( 12.149 12.149 0.000) 17.182 6.180 ( -13.181 -13.181 0.000) 18.641 6.411 ( 5.414 5.414 0.000) 7.656 6.734 ( 7.156 7.156 0.000) 10.120 8.842 ( 11.594 11.594 0.000) 16.396 9.657 ( 0.374 0.374 0.000) 0.529 11.430 ( -6.836 -6.836 0.000) 9.667 12.546 ( -6.607 -6.607 0.000) 9.344 14.158 ( 5.382 5.382 0.000) 7.612 14.697 ( -0.227 -0.227 0.000) 0.321 14.718 ( 0.633 0.633 0.000) 0.895 18.856 ( -11.547 -11.547 0.000) 16.331 22.104 ( 10.888 10.888 0.000) 15.398 23.856 ( -4.026 -4.026 0.000) 5.693 ======================= Grid point 13 (8/189) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 22.097 9.518 0.000) 24.060 1.569 ( 38.213 -13.428 0.000) 40.504 2.745 ( 42.418 33.497 0.000) 54.049 2.804 ( -3.111 -1.481 0.000) 3.445 4.226 ( 17.309 11.530 0.000) 20.798 5.865 ( -16.667 -21.414 0.000) 27.136 6.501 ( 2.168 9.896 0.000) 10.131 6.874 ( 6.473 12.545 0.000) 14.116 9.189 ( 21.373 9.494 0.000) 23.387 9.758 ( 8.475 -6.565 0.000) 10.720 11.241 ( -10.726 -7.147 0.000) 12.889 12.339 ( -13.313 -6.159 0.000) 14.669 14.450 ( 21.365 -10.057 0.000) 23.613 14.697 ( 0.211 -0.308 0.000) 0.374 14.731 ( 0.540 0.927 0.000) 1.073 18.507 ( -21.740 -16.105 0.000) 27.055 22.314 ( 9.936 16.166 0.000) 18.975 23.733 ( -7.656 -2.529 0.000) 8.063 ======================= Grid point 14 (9/189) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 18.514 3.819 0.000) 18.904 2.380 ( 38.777 -23.585 0.000) 45.386 2.720 ( -5.012 -1.405 0.000) 5.205 3.589 ( 38.159 25.722 0.000) 46.019 4.518 ( 7.443 8.649 0.000) 11.411 5.521 ( -15.036 -25.783 0.000) 29.847 6.511 ( -0.090 16.532 0.000) 16.532 6.974 ( 2.105 13.440 0.000) 13.604 9.708 ( 27.863 6.395 0.000) 28.588 9.977 ( 12.016 -8.060 0.000) 14.469 11.003 ( -11.905 -7.555 0.000) 14.100 11.994 ( -19.832 -5.084 0.000) 20.473 14.705 ( 0.599 -0.158 0.000) 0.619 14.739 ( 0.257 0.961 0.000) 0.994 15.004 ( 31.221 -20.262 0.000) 37.220 17.966 ( -29.901 -21.955 0.000) 37.096 22.532 ( 11.179 14.465 0.000) 18.281 23.543 ( -10.494 -0.324 0.000) 10.499 ======================= Grid point 15 (10/189) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 14.170 0.912 0.000) 14.200 2.593 ( -7.369 -1.150 0.000) 7.459 3.157 ( 35.667 -24.924 0.000) 43.513 4.242 ( 10.969 8.819 0.000) 14.075 4.485 ( 3.096 1.621 0.000) 3.495 5.266 ( -11.582 -11.387 0.000) 16.242 6.562 ( 6.163 18.434 0.000) 19.437 6.935 ( -5.877 14.256 0.000) 15.420 10.238 ( 12.791 -7.834 0.000) 14.999 10.320 ( 30.420 2.882 0.000) 30.556 10.754 ( -12.038 -7.715 0.000) 14.298 11.521 ( -25.478 -3.182 0.000) 25.676 14.720 ( 0.725 0.124 0.000) 0.735 14.741 ( -0.151 0.768 0.000) 0.783 15.719 ( 36.871 -26.623 0.000) 45.478 17.281 ( -35.621 -26.867 0.000) 44.617 22.778 ( 12.373 10.356 0.000) 16.135 23.304 ( -12.256 2.523 0.000) 12.513 ======================= Grid point 16 (11/189) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -10.379 -0.507 0.000) 10.391 2.409 ( 10.379 -0.507 0.000) 10.391 3.845 ( -29.751 -19.716 0.000) 35.691 3.845 ( 29.751 -19.716 0.000) 35.691 4.929 ( -21.595 5.879 0.000) 22.381 4.929 ( 21.595 5.879 0.000) 22.381 6.752 ( -10.575 16.033 0.000) 19.207 6.752 ( 10.575 16.033 0.000) 19.207 10.501 ( -12.380 -7.676 0.000) 14.566 10.501 ( 12.380 -7.676 0.000) 14.566 10.947 ( -29.339 -0.455 0.000) 29.343 10.947 ( 29.339 -0.455 0.000) 29.343 14.733 ( -0.538 0.457 0.000) 0.706 14.733 ( 0.538 0.457 0.000) 0.706 16.507 ( -38.219 -28.810 0.000) 47.861 16.507 ( 38.219 -28.810 0.000) 47.861 23.041 ( -12.840 6.110 0.000) 14.220 23.041 ( 12.840 6.110 0.000) 14.220 ======================= Grid point 24 (12/189) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 10.227 10.227 0.000) 14.463 1.640 ( 13.585 13.585 0.000) 19.212 2.757 ( -3.041 -3.041 0.000) 4.301 3.455 ( 34.044 34.044 0.000) 48.146 4.539 ( 16.921 16.921 0.000) 23.930 5.370 ( -25.474 -25.474 0.000) 36.026 6.696 ( 8.376 8.376 0.000) 11.846 7.130 ( 10.970 10.970 0.000) 15.514 9.474 ( 17.526 17.526 0.000) 24.786 9.684 ( 0.816 0.816 0.000) 1.154 11.040 ( -11.669 -11.669 0.000) 16.503 12.149 ( -12.123 -12.123 0.000) 17.145 14.371 ( 3.699 3.699 0.000) 5.231 14.696 ( 0.294 0.294 0.000) 0.416 14.749 ( 0.724 0.724 0.000) 1.025 18.030 ( -29.047 -29.047 0.000) 41.079 22.621 ( 12.259 12.259 0.000) 17.336 23.652 ( -5.242 -5.242 0.000) 7.413 ======================= Grid point 25 (13/189) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 13.363 6.439 0.000) 14.833 1.938 ( 26.880 -17.099 0.000) 31.858 2.677 ( -4.763 -2.802 0.000) 5.526 4.129 ( 29.545 25.346 0.000) 38.927 4.659 ( -20.003 -6.044 0.000) 20.896 5.028 ( 6.305 -11.003 0.000) 12.682 6.843 ( 6.071 15.222 0.000) 16.388 7.298 ( 4.548 16.061 0.000) 16.692 9.793 ( 8.930 -8.043 0.000) 12.018 9.900 ( 22.978 11.888 0.000) 25.871 10.780 ( -12.826 -13.378 0.000) 18.533 11.839 ( -17.573 -9.745 0.000) 20.094 14.597 ( 17.489 -15.781 0.000) 23.556 14.708 ( 0.796 0.430 0.000) 0.904 14.759 ( 0.240 0.843 0.000) 0.876 17.335 ( -36.816 -37.213 0.000) 52.347 22.830 ( 8.494 12.329 0.000) 14.972 23.518 ( -7.571 -2.336 0.000) 7.923 ======================= Grid point 26 (14/189) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 11.353 1.807 0.000) 11.496 2.558 ( -6.725 -2.183 0.000) 7.070 2.577 ( 33.428 -29.569 0.000) 44.629 4.008 ( -32.885 -26.675 0.000) 42.343 4.730 ( 23.179 17.098 0.000) 28.803 5.198 ( 3.524 4.670 0.000) 5.850 6.978 ( 7.659 20.603 0.000) 21.981 7.304 ( -3.878 19.702 0.000) 20.080 10.018 ( 11.920 -12.622 0.000) 17.361 10.408 ( 25.364 5.464 0.000) 25.946 10.519 ( -12.231 -14.588 0.000) 19.037 11.425 ( -22.025 -5.933 0.000) 22.810 14.727 ( 0.976 0.585 0.000) 1.138 14.758 ( -0.329 0.838 0.000) 0.900 15.078 ( 28.296 -31.411 0.000) 42.277 16.538 ( -38.991 -42.134 0.000) 57.407 22.996 ( 7.857 9.052 0.000) 11.986 23.346 ( -8.702 0.879 0.000) 8.746 ======================= Grid point 27 (15/189) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -8.961 -0.828 0.000) 8.999 2.395 ( 8.961 -0.828 0.000) 8.999 3.294 ( -34.967 -31.774 0.000) 47.247 3.294 ( 34.967 -31.774 0.000) 47.247 5.108 ( -12.060 10.617 0.000) 16.068 5.108 ( 12.060 10.617 0.000) 16.068 7.160 ( -8.963 21.674 0.000) 23.454 7.160 ( 8.963 21.674 0.000) 23.454 10.269 ( -11.997 -14.373 0.000) 18.722 10.269 ( 11.997 -14.373 0.000) 18.722 10.934 ( -24.853 -0.730 0.000) 24.864 10.934 ( 24.853 -0.730 0.000) 24.864 14.746 ( -0.789 0.734 0.000) 1.078 14.746 ( 0.789 0.734 0.000) 1.078 15.751 ( -35.867 -40.607 0.000) 54.179 15.751 ( 35.867 -40.607 0.000) 54.179 23.165 ( -8.497 4.737 0.000) 9.728 23.165 ( 8.497 4.737 0.000) 9.728 ======================= Grid point 36 (16/189) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 0.647 0.647 0.000) 0.915 2.073 ( 7.525 7.525 0.000) 10.642 2.604 ( -4.175 -4.175 0.000) 5.904 4.084 ( -34.324 -34.324 0.000) 48.541 4.663 ( 22.316 22.316 0.000) 31.560 5.170 ( 12.041 12.041 0.000) 17.028 7.136 ( 13.039 13.039 0.000) 18.441 7.586 ( 10.524 10.524 0.000) 14.883 9.692 ( -1.069 -1.069 0.000) 1.512 10.191 ( 15.801 15.801 0.000) 22.346 10.474 ( -15.338 -15.338 0.000) 21.691 11.594 ( -13.635 -13.635 0.000) 19.283 14.409 ( -1.900 -1.900 0.000) 2.687 14.722 ( 0.886 0.886 0.000) 1.252 14.772 ( 0.357 0.357 0.000) 0.505 16.489 ( -42.576 -42.576 0.000) 60.212 23.022 ( 6.507 6.507 0.000) 9.203 23.443 ( -4.780 -4.780 0.000) 6.759 ======================= Grid point 37 (17/189) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 21.545 -25.028 0.000) 33.024 2.230 ( 7.428 2.619 0.000) 7.877 2.503 ( -5.482 -2.983 0.000) 6.241 3.326 ( -37.222 -36.708 0.000) 52.278 5.081 ( 16.884 15.862 0.000) 23.166 5.358 ( 4.667 8.567 0.000) 9.756 7.391 ( 11.581 18.681 0.000) 21.980 7.701 ( 0.193 17.298 0.000) 17.299 9.749 ( 6.069 -12.334 0.000) 13.746 10.170 ( -13.465 -18.166 0.000) 22.612 10.544 ( 17.820 7.507 0.000) 19.336 11.279 ( -16.471 -7.954 0.000) 18.291 14.523 ( 12.846 -20.433 0.000) 24.135 14.743 ( 1.014 0.855 0.000) 1.326 14.773 ( -0.260 0.543 0.000) 0.602 15.632 ( -38.407 -42.711 0.000) 57.440 23.127 ( 4.232 3.680 0.000) 5.609 23.330 ( -5.687 -2.297 0.000) 6.133 ======================= Grid point 38 (18/189) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -6.631 -0.838 0.000) 6.684 2.377 ( 6.631 -0.838 0.000) 6.684 2.579 ( -33.546 -35.724 0.000) 49.006 2.579 ( 33.546 -35.724 0.000) 49.006 5.335 ( -6.973 10.380 0.000) 12.505 5.335 ( 6.973 10.380 0.000) 12.505 7.606 ( -8.399 20.450 0.000) 22.108 7.606 ( 8.399 20.450 0.000) 22.108 9.923 ( -10.274 -18.153 0.000) 20.859 9.923 ( 10.274 -18.153 0.000) 20.859 10.919 ( -17.965 -0.722 0.000) 17.980 10.919 ( 17.965 -0.722 0.000) 17.980 14.762 ( -0.777 0.728 0.000) 1.064 14.762 ( 0.777 0.728 0.000) 1.064 14.941 ( -27.202 -34.980 0.000) 44.312 14.941 ( 27.202 -34.980 0.000) 44.312 23.219 ( -4.860 0.484 0.000) 4.884 23.219 ( 4.860 0.484 0.000) 4.884 ======================= Grid point 48 (19/189) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -3.840 -3.840 0.000) 5.431 2.291 ( 3.236 3.236 0.000) 4.576 2.436 ( -3.455 -3.455 0.000) 4.886 2.547 ( -36.712 -36.712 0.000) 51.918 5.363 ( 10.796 10.796 0.000) 15.268 5.500 ( 4.252 4.252 0.000) 6.014 7.742 ( 14.771 14.771 0.000) 20.889 7.972 ( 7.455 7.455 0.000) 10.543 9.550 ( -5.521 -5.521 0.000) 7.807 9.806 ( -15.718 -15.718 0.000) 22.228 10.715 ( 8.851 8.851 0.000) 12.518 11.100 ( -9.118 -9.118 0.000) 12.895 14.264 ( -4.000 -4.000 0.000) 5.656 14.761 ( 0.815 0.815 0.000) 1.153 14.779 ( 0.037 0.037 0.000) 0.053 14.845 ( -31.428 -31.428 0.000) 44.446 23.171 ( 1.289 1.289 0.000) 1.822 23.266 ( -3.440 -3.440 0.000) 4.865 ======================= Grid point 49 (20/189) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -24.302 -28.410 0.000) 37.386 1.884 ( 24.302 -28.410 0.000) 37.386 2.363 ( -3.539 -0.523 0.000) 3.577 2.363 ( 3.539 -0.523 0.000) 3.577 5.512 ( -3.286 6.190 0.000) 7.008 5.512 ( 3.286 6.190 0.000) 7.008 7.977 ( -6.639 14.235 0.000) 15.707 7.977 ( 6.639 14.235 0.000) 15.707 9.561 ( -6.796 -14.985 0.000) 16.454 9.561 ( 6.796 -14.985 0.000) 16.454 10.906 ( -9.406 -0.443 0.000) 9.417 10.906 ( 9.406 -0.443 0.000) 9.417 14.367 ( -14.071 -19.183 0.000) 23.791 14.367 ( 14.071 -19.183 0.000) 23.791 14.775 ( -0.478 0.447 0.000) 0.654 14.775 ( 0.478 0.447 0.000) 0.654 23.204 ( -2.218 -1.259 0.000) 2.551 23.204 ( 2.218 -1.259 0.000) 2.551 ======================= Grid point 65 (21/189) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 9.386 ( -0.000 -0.000 0.000) 0.000 9.386 ( 0.000 0.000 0.000) 0.000 10.901 ( 0.000 0.000 0.000) 0.000 10.901 ( 0.000 0.000 0.000) 0.000 14.166 ( 0.000 0.000 0.000) 0.000 14.166 ( 0.000 0.000 0.000) 0.000 14.779 ( 0.000 0.000 0.000) 0.000 14.779 ( 0.000 0.000 0.000) 0.000 23.188 ( 0.000 0.000 0.000) 0.000 23.188 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/189) ======================= q-point: ( 0.00 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.000 -0.000 30.955) 30.955 0.635 ( 0.000 0.000 30.955) 30.955 1.414 ( 0.000 0.000 71.480) 71.480 3.172 ( -0.000 -0.000 28.004) 28.004 3.714 ( -0.000 -0.000 8.273) 8.273 6.295 ( 0.000 0.000 -1.034) 1.034 6.295 ( 0.000 0.000 -1.034) 1.034 6.617 ( 0.000 -0.000 5.408) 5.408 6.617 ( -0.000 0.000 5.408) 5.408 11.519 ( -0.000 -0.000 -6.084) 6.084 12.874 ( -0.000 -0.000 18.954) 18.954 13.853 ( -0.000 -0.000 -15.424) 15.424 13.853 ( 0.000 0.000 -15.424) 15.424 14.815 ( 0.000 0.000 9.126) 9.126 14.815 ( 0.000 0.000 9.126) 9.126 19.039 ( 0.000 0.000 -4.253) 4.253 20.159 ( 0.000 0.000 -0.653) 0.653 23.865 ( 0.000 0.000 -8.208) 8.208 ======================= Grid point 122 (23/189) ======================= q-point: ( 0.10 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 21.863 0.000 20.497) 29.969 1.152 ( 37.692 0.000 15.057) 40.588 1.815 ( 32.934 0.000 55.613) 64.633 3.153 ( -1.748 0.000 27.627) 27.682 3.841 ( 11.655 0.000 7.413) 13.813 6.279 ( -2.593 0.000 -3.288) 4.188 6.354 ( -2.621 0.000 -6.164) 6.699 6.650 ( 3.599 0.000 6.665) 7.575 7.209 ( 45.186 0.000 -33.168) 56.053 11.447 ( -6.632 0.000 -5.869) 8.856 12.278 ( -79.649 0.000 95.559) 124.400 12.798 ( -7.123 0.000 17.952) 19.313 13.997 ( 12.946 0.000 -15.262) 20.014 14.599 ( -2.165 0.000 -6.886) 7.219 14.834 ( 2.224 0.000 10.115) 10.357 18.993 ( -8.671 0.000 0.133) 8.672 21.175 ( 44.623 0.000 -44.558) 63.060 23.815 ( -4.701 0.000 -8.337) 9.571 ======================= Grid point 123 (24/189) ======================= q-point: ( 0.20 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 25.285 0.000 11.697) 27.859 1.964 ( 38.437 0.000 4.980) 38.758 2.602 ( 40.472 0.000 37.268) 55.017 3.106 ( -2.534 0.000 27.179) 27.297 4.152 ( 16.590 0.000 5.351) 17.432 6.153 ( -9.624 0.000 -4.094) 10.458 6.254 ( -5.765 0.000 -6.011) 8.329 6.756 ( 5.422 0.000 5.039) 7.402 8.095 ( 39.345 0.000 -42.578) 57.973 11.260 ( -10.991 0.000 -5.882) 12.466 11.305 ( -22.020 0.000 82.520) 85.407 12.588 ( -12.939 0.000 17.714) 21.936 14.320 ( 15.412 0.000 -17.020) 22.961 14.598 ( 0.925 0.000 -10.240) 10.282 14.954 ( 11.480 0.000 13.111) 17.426 18.705 ( -18.516 0.000 2.061) 18.630 21.789 ( 20.637 0.000 -27.275) 34.203 23.672 ( -8.931 0.000 -8.738) 12.494 ======================= Grid point 124 (25/189) ======================= q-point: ( 0.30 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 21.240 0.000 10.818) 23.836 2.657 ( 22.542 0.000 -0.172) 22.543 3.108 ( 7.935 0.000 26.099) 27.279 3.442 ( 39.600 0.000 24.264) 46.442 4.445 ( 9.244 0.000 2.843) 9.672 5.881 ( -16.530 0.000 -2.100) 16.662 6.169 ( -0.840 0.000 -6.081) 6.139 6.824 ( 0.219 0.000 0.848) 0.876 8.870 ( 35.713 0.000 -37.173) 51.549 10.997 ( -14.388 0.000 -8.004) 16.464 11.115 ( 0.339 0.000 62.971) 62.972 12.269 ( -17.349 0.000 20.736) 27.037 14.537 ( 5.622 0.000 -13.826) 14.925 14.620 ( 0.989 0.000 -9.546) 9.597 15.388 ( 29.491 0.000 10.252) 31.222 18.234 ( -26.551 0.000 2.783) 26.696 22.165 ( 16.787 0.000 -18.195) 24.756 23.450 ( -12.330 0.000 -9.453) 15.537 ======================= Grid point 125 (26/189) ======================= q-point: ( 0.40 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 16.075 0.000 12.404) 20.304 2.749 ( -5.786 0.000 12.658) 13.918 3.571 ( 28.346 0.000 8.651) 29.637 4.221 ( 33.733 0.000 17.130) 37.833 4.463 ( -6.899 0.000 -1.115) 6.989 5.467 ( -23.277 0.000 1.317) 23.314 6.265 ( 9.889 0.000 -5.295) 11.217 6.745 ( -7.757 0.000 -2.609) 8.184 9.578 ( 32.028 0.000 -30.878) 44.489 10.652 ( -19.196 0.000 -14.180) 23.865 11.237 ( 10.346 0.000 50.029) 51.088 11.887 ( -18.786 0.000 28.206) 33.889 14.607 ( 1.895 0.000 -10.107) 10.284 14.635 ( 0.311 0.000 -8.777) 8.782 16.096 ( 36.992 0.000 6.336) 37.531 17.611 ( -33.081 0.000 3.436) 33.259 22.508 ( 16.414 0.000 -14.269) 21.749 23.167 ( -14.701 0.000 -10.538) 18.087 ======================= Grid point 126 (27/189) ======================= q-point: (-0.50 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -11.318 0.000 13.856) 17.892 2.565 ( 11.318 0.000 13.856) 17.892 4.112 ( -22.205 0.000 4.276) 22.613 4.112 ( 22.205 0.000 4.276) 22.613 4.916 ( -29.653 0.000 5.712) 30.199 4.916 ( 29.653 0.000 5.712) 30.199 6.521 ( -12.946 0.000 -4.386) 13.669 6.521 ( 12.946 0.000 -4.386) 13.669 10.184 ( -25.949 0.000 -23.126) 34.759 10.184 ( 25.949 0.000 -23.126) 34.759 11.517 ( -16.145 0.000 38.952) 42.165 11.517 ( 16.145 0.000 38.952) 42.165 14.632 ( -0.625 0.000 -8.805) 8.828 14.632 ( 0.625 0.000 -8.805) 8.828 16.876 ( -37.144 0.000 4.457) 37.410 16.876 ( 37.144 0.000 4.457) 37.410 22.846 ( -15.999 0.000 -12.062) 20.036 22.846 ( 15.999 0.000 -12.062) 20.036 ======================= Grid point 133 (28/189) ======================= q-point: ( 0.10 0.10 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 15.385 15.385 16.612) 27.374 1.261 ( 17.546 17.546 22.660) 33.603 2.229 ( 31.877 31.877 38.289) 59.147 3.139 ( -1.261 -1.261 27.565) 27.622 3.966 ( 11.471 11.471 6.703) 17.552 6.128 ( -13.030 -13.030 -5.186) 19.143 6.394 ( 4.488 4.488 -2.896) 6.976 6.781 ( 7.465 7.465 5.866) 12.077 7.541 ( 28.320 28.320 -42.174) 58.161 11.375 ( -6.624 -6.624 -5.603) 10.915 11.710 ( -37.634 -37.634 96.818) 110.483 12.761 ( -6.142 -6.142 22.696) 24.301 13.964 ( 4.471 4.471 -16.639) 17.800 14.578 ( -0.432 -0.432 -9.687) 9.706 14.841 ( 1.211 1.211 9.552) 9.704 18.878 ( -11.125 -11.125 1.238) 15.781 21.587 ( 26.223 26.223 -39.368) 54.084 23.772 ( -4.121 -4.121 -8.428) 10.247 ======================= Grid point 134 (29/189) ======================= q-point: ( 0.20 0.10 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 21.677 6.612 10.316) 24.900 1.806 ( 31.200 -5.733 17.951) 36.449 2.907 ( 23.966 16.376 22.415) 36.674 3.150 ( 9.940 9.296 28.773) 31.829 4.272 ( 16.223 11.063 4.816) 20.218 5.818 ( -16.185 -21.213 -4.414) 27.045 6.459 ( 1.234 10.305 -4.519) 11.320 6.917 ( 5.463 12.546 4.674) 14.460 8.212 ( 33.998 11.249 -42.506) 55.580 11.135 ( -15.386 -11.636 62.925) 65.815 11.200 ( -10.594 -7.759 10.462) 16.790 12.553 ( -13.172 -3.923 21.286) 25.337 14.204 ( 15.740 -8.235 -17.657) 25.047 14.586 ( 0.932 -0.437 -10.119) 10.171 14.910 ( 6.617 -1.997 11.717) 13.604 18.537 ( -21.378 -15.875 2.330) 26.730 22.032 ( 17.172 18.781 -25.633) 36.120 23.647 ( -7.881 -2.540 -8.736) 12.036 ======================= Grid point 135 (30/189) ======================= q-point: ( 0.30 0.10 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 19.664 2.829 9.999) 22.241 2.468 ( 29.759 -14.949 8.041) 34.259 2.991 ( -0.207 -4.760 25.865) 26.300 3.761 ( 34.205 21.901 17.207) 44.110 4.537 ( 5.927 8.162 2.352) 10.358 5.493 ( -13.601 -25.326 -2.251) 28.835 6.460 ( -0.146 16.919 -4.978) 17.637 6.983 ( 0.216 13.806 1.173) 13.858 8.917 ( 33.440 4.416 -36.414) 49.636 10.906 ( -12.379 -7.694 2.258) 14.749 11.053 ( 0.357 -6.133 51.706) 52.070 12.231 ( -17.463 -3.705 22.522) 28.739 14.486 ( 9.112 -6.088 -16.981) 20.210 14.609 ( 1.073 -0.676 -9.444) 9.529 15.199 ( 22.693 -13.674 12.371) 29.241 18.004 ( -29.526 -21.528 3.170) 36.678 22.349 ( 14.080 15.031 -17.802) 27.223 23.450 ( -10.889 -0.235 -9.346) 14.351 ======================= Grid point 136 (31/189) ======================= q-point: ( 0.40 0.10 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 15.236 0.950 12.326) 19.621 2.731 ( -3.962 -1.964 11.868) 12.665 3.299 ( 28.959 -20.775 14.582) 38.508 4.387 ( -2.704 1.395 12.812) 13.169 4.452 ( 14.563 6.535 -1.368) 16.021 5.270 ( -10.282 -11.526 0.990) 15.478 6.513 ( 6.375 18.897 -4.537) 20.453 6.910 ( -7.144 14.730 -2.117) 16.507 9.584 ( 30.194 0.365 -29.492) 42.208 10.589 ( -17.898 -5.942 -12.206) 22.464 11.184 ( 10.829 -4.864 48.252) 49.691 11.847 ( -18.903 -3.682 28.388) 34.304 14.595 ( 2.612 -1.695 -11.928) 12.328 14.626 ( 0.493 -0.750 -9.229) 9.272 15.813 ( 34.401 -24.165 7.958) 42.786 17.327 ( -35.093 -26.112 4.092) 43.933 22.636 ( 13.787 10.651 -13.998) 22.349 23.201 ( -12.858 2.701 -10.339) 16.719 ======================= Grid point 137 (32/189) ======================= q-point: (-0.50 0.10 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -10.786 -0.210 14.030) 17.698 2.564 ( 10.786 -0.210 14.030) 17.698 3.912 ( -28.026 -18.460 6.119) 34.112 3.912 ( 28.026 -18.460 6.119) 34.112 4.957 ( -20.472 4.701 3.888) 21.361 4.957 ( 20.472 4.701 3.888) 21.361 6.710 ( -11.062 16.520 -3.820) 20.245 6.710 ( 11.062 16.520 -3.820) 20.245 10.153 ( -24.242 -3.166 -21.258) 32.398 10.153 ( 24.242 -3.166 -21.258) 32.398 11.473 ( -16.468 -4.031 38.008) 41.618 11.473 ( 16.468 -4.031 38.008) 41.618 14.625 ( -0.623 -0.768 -9.710) 9.761 14.625 ( 0.623 -0.768 -9.710) 9.761 16.568 ( -37.246 -27.571 5.451) 46.660 16.568 ( 37.246 -27.571 5.451) 46.660 22.923 ( -13.717 6.352 -11.807) 19.181 22.923 ( 13.717 6.352 -11.807) 19.181 ======================= Grid point 145 (33/189) ======================= q-point: ( 0.20 0.20 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 8.959 8.959 8.815) 15.434 1.913 ( 13.505 13.505 22.835) 29.770 2.985 ( -2.087 -2.087 22.659) 22.851 3.634 ( 29.129 29.129 17.971) 44.944 4.571 ( 16.071 16.071 3.335) 22.971 5.333 ( -24.667 -24.667 -3.016) 35.014 6.654 ( 8.139 8.139 -4.483) 12.353 7.172 ( 10.463 10.463 4.415) 15.442 8.552 ( 20.979 20.979 -39.935) 49.750 10.910 ( -7.658 -7.658 67.596) 68.458 10.997 ( -11.327 -11.327 -4.476) 16.633 12.400 ( -10.944 -10.944 25.219) 29.589 14.128 ( 2.399 2.399 -19.184) 19.481 14.589 ( 0.508 0.508 -9.702) 9.728 14.907 ( 1.745 1.745 10.763) 11.043 18.068 ( -28.485 -28.485 3.199) 40.410 22.403 ( 15.303 15.303 -20.753) 29.985 23.565 ( -5.334 -5.334 -8.813) 11.600 ======================= Grid point 146 (34/189) ======================= q-point: ( 0.30 0.20 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 17.904 -6.412 4.604) 19.566 2.256 ( 18.748 -0.637 22.830) 29.548 2.916 ( -4.087 -3.316 23.487) 24.070 4.235 ( 27.741 22.863 9.542) 37.193 4.655 ( -21.701 -7.905 1.100) 23.122 5.026 ( 7.464 -9.063 0.423) 11.749 6.798 ( 6.120 15.444 -4.514) 17.215 7.315 ( 2.929 16.341 1.857) 16.705 9.048 ( 25.688 8.095 -33.237) 42.780 10.716 ( -13.515 -10.490 0.093) 17.109 10.888 ( 3.539 -7.756 49.727) 50.453 12.111 ( -16.323 -7.958 26.472) 32.102 14.281 ( 10.621 -11.321 -20.459) 25.682 14.601 ( 0.536 -0.239 -9.657) 9.675 14.997 ( 7.827 -4.761 12.956) 15.868 17.389 ( -35.956 -36.099 4.597) 51.158 22.666 ( 10.502 13.504 -16.144) 23.522 23.427 ( -7.825 -2.254 -9.136) 12.238 ======================= Grid point 147 (35/189) ======================= q-point: ( 0.40 0.20 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 15.398 -4.762 7.068) 17.599 2.630 ( 8.867 -8.607 11.679) 17.003 2.896 ( 10.709 -13.274 26.416) 31.443 4.060 ( -31.139 -25.869 4.597) 40.743 4.758 ( 21.864 16.025 4.324) 27.451 5.194 ( 3.335 4.005 -0.134) 5.213 6.938 ( 7.963 20.939 -3.917) 22.741 7.290 ( -5.157 20.141 -1.261) 20.829 9.578 ( 24.452 -1.296 -24.687) 34.771 10.411 ( -15.922 -11.085 -7.988) 20.981 11.059 ( 12.176 -6.095 43.555) 45.634 11.744 ( -18.458 -6.010 29.227) 35.086 14.485 ( 7.438 -10.380 -19.057) 22.940 14.605 ( -0.262 -1.563 -10.841) 10.957 15.289 ( 21.289 -21.114 13.356) 32.824 16.613 ( -37.640 -39.903 6.548) 55.244 22.864 ( 9.081 9.676 -13.070) 18.625 23.248 ( -9.181 1.137 -9.856) 13.518 ======================= Grid point 148 (36/189) ======================= q-point: (-0.50 0.20 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -9.876 -2.383 12.399) 16.030 2.544 ( 9.876 -2.383 12.399) 16.030 3.410 ( -30.499 -27.650 12.379) 42.988 3.410 ( 30.499 -27.650 12.379) 42.988 5.111 ( -11.196 9.373 0.773) 14.621 5.111 ( 11.196 9.373 0.773) 14.621 7.127 ( -9.501 22.060 -3.031) 24.210 7.127 ( 9.501 22.060 -3.031) 24.210 10.042 ( -19.910 -7.830 -15.709) 26.542 10.042 ( 19.910 -7.830 -15.709) 26.542 11.369 ( -17.037 -5.385 35.330) 39.591 11.369 ( 17.037 -5.385 35.330) 39.591 14.581 ( -2.400 -4.384 -13.991) 14.857 14.581 ( 2.400 -4.384 -13.991) 14.857 15.867 ( -33.080 -35.869 9.483) 49.707 15.867 ( 33.080 -35.869 9.483) 49.707 23.054 ( -9.272 5.159 -11.104) 15.359 23.054 ( 9.272 5.159 -11.104) 15.359 ======================= Grid point 157 (37/189) ======================= q-point: ( 0.30 0.30 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 0.128 0.128 5.643) 5.646 2.367 ( 8.204 8.204 25.543) 28.055 2.837 ( -4.450 -4.450 22.601) 23.460 4.122 ( -32.452 -32.452 3.221) 46.007 4.696 ( 20.736 20.736 5.177) 29.778 5.166 ( 11.212 11.212 -0.413) 15.862 7.096 ( 13.298 13.298 -4.050) 19.237 7.599 ( 9.728 9.728 1.321) 13.821 9.253 ( 11.581 11.581 -25.937) 30.675 10.449 ( -14.782 -14.782 -2.667) 21.074 10.827 ( 2.649 2.649 44.805) 44.962 11.897 ( -12.541 -12.541 29.434) 34.365 14.122 ( -2.636 -2.636 -21.576) 21.896 14.589 ( -1.212 -1.212 -11.684) 11.809 14.966 ( 0.997 0.997 12.457) 12.537 16.576 ( -40.304 -40.304 7.464) 57.486 22.883 ( 7.702 7.702 -13.760) 17.550 23.352 ( -4.823 -4.823 -9.060) 11.341 ======================= Grid point 158 (38/189) ======================= q-point: ( 0.40 0.30 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 16.112 -19.470 1.977) 25.349 2.531 ( 5.037 -0.880 20.516) 21.144 2.740 ( -2.992 -5.292 25.149) 25.873 3.441 ( -31.430 -30.887 13.165) 45.991 5.079 ( 15.486 14.410 0.415) 21.157 5.339 ( 4.157 7.879 -1.909) 9.111 7.357 ( 11.866 18.949 -3.421) 22.618 7.691 ( -0.974 17.203 -0.972) 17.258 9.524 ( 14.125 -3.607 -15.982) 21.633 10.134 ( -15.124 -15.231 -3.206) 21.703 10.982 ( 11.494 -0.445 36.414) 38.187 11.601 ( -15.574 -7.763 30.543) 35.152 14.180 ( 7.605 -15.703 -22.938) 28.820 14.535 ( -4.501 -6.202 -16.800) 18.465 15.032 ( 5.832 -5.144 14.889) 16.797 15.791 ( -33.315 -36.061 12.375) 50.630 23.010 ( 5.132 4.419 -11.639) 13.466 23.237 ( -5.951 -2.095 -9.342) 11.273 ======================= Grid point 159 (39/189) ======================= q-point: (-0.50 0.30 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -17.480 -17.524 0.790) 24.764 2.377 ( 17.480 -17.524 0.790) 24.764 2.905 ( -17.984 -15.875 29.968) 38.386 2.905 ( 17.984 -15.875 29.968) 38.386 5.314 ( -6.567 9.446 -1.887) 11.658 5.314 ( 6.567 9.446 -1.887) 11.658 7.579 ( -8.895 20.556 -2.657) 22.555 7.579 ( 8.895 20.556 -2.657) 22.555 9.825 ( -14.661 -12.677 -7.729) 20.866 9.825 ( 14.661 -12.677 -7.729) 20.866 11.271 ( -15.575 -3.668 32.042) 35.815 11.271 ( 15.575 -3.668 32.042) 35.815 14.383 ( -9.951 -15.740 -22.811) 29.447 14.383 ( 9.951 -15.740 -22.811) 29.447 15.257 ( -17.403 -19.458 16.897) 31.097 15.257 ( 17.403 -19.458 16.897) 31.097 23.117 ( -5.420 0.940 -10.162) 11.556 23.117 ( 5.420 0.940 -10.162) 11.556 ======================= Grid point 169 (40/189) ======================= q-point: ( 0.40 0.40 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -3.980 -3.980 4.552) 7.238 2.363 ( -20.348 -20.348 -0.549) 28.781 2.681 ( 1.599 1.599 33.742) 33.817 2.933 ( -14.548 -14.548 32.791) 38.711 5.337 ( 9.969 9.969 -2.407) 14.302 5.468 ( 3.812 3.812 -3.227) 6.283 7.712 ( 14.846 14.846 -3.116) 21.226 7.952 ( 6.759 6.759 -1.973) 9.761 9.469 ( -0.305 -0.305 -6.531) 6.545 9.809 ( -14.959 -14.959 0.079) 21.155 11.048 ( 6.372 6.372 31.067) 32.348 11.421 ( -9.422 -9.422 30.967) 33.712 13.955 ( -4.381 -4.381 -23.745) 24.540 14.309 ( -15.062 -15.062 -24.604) 32.543 14.994 ( 0.398 0.398 14.481) 14.492 15.233 ( -16.514 -16.514 18.698) 29.917 23.069 ( 1.872 1.872 -10.249) 10.585 23.175 ( -3.431 -3.431 -9.086) 10.301 ======================= Grid point 170 (41/189) ======================= q-point: (-0.50 0.40 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -19.690 -23.846 1.213) 30.949 1.881 ( 19.690 -23.846 1.213) 30.949 2.758 ( -5.208 -2.142 35.777) 36.217 2.758 ( 5.208 -2.142 35.777) 36.217 5.477 ( -3.198 5.728 -3.572) 7.469 5.477 ( 3.198 5.728 -3.572) 7.469 7.947 ( -6.808 13.910 -2.994) 15.773 7.947 ( 6.808 13.910 -2.994) 15.773 9.554 ( -8.702 -11.847 -0.623) 14.712 9.554 ( 8.702 -11.847 -0.623) 14.712 11.220 ( -9.525 -1.361 30.229) 31.723 11.220 ( 9.525 -1.361 30.229) 31.723 14.018 ( -10.047 -15.350 -24.769) 30.823 14.018 ( 10.047 -15.350 -24.769) 30.823 15.039 ( -4.440 -4.301 16.642) 17.753 15.039 ( 4.440 -4.301 16.642) 17.753 23.111 ( -2.503 -0.964 -9.349) 9.726 23.111 ( 2.503 -0.964 -9.349) 9.726 ======================= Grid point 186 (42/189) ======================= q-point: (-0.50 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 0.000 0.000 4.402) 4.402 1.597 ( 0.000 0.000 4.402) 4.402 2.740 ( -0.000 -0.000 35.948) 35.948 2.740 ( -0.000 -0.000 35.948) 35.948 5.538 ( 0.000 0.000 -4.126) 4.126 5.538 ( 0.000 0.000 -4.126) 4.126 8.105 ( 0.000 0.000 -3.592) 3.592 8.105 ( 0.000 0.000 -3.592) 3.592 9.413 ( -0.000 -0.000 2.445) 2.445 9.413 ( 0.000 0.000 2.445) 2.445 11.207 ( 0.000 0.000 29.922) 29.922 11.207 ( 0.000 0.000 29.922) 29.922 13.848 ( 0.000 0.000 -24.756) 24.756 13.848 ( 0.000 0.000 -24.756) 24.756 15.002 ( 0.000 0.000 15.475) 15.475 15.002 ( 0.000 0.000 15.475) 15.475 23.097 ( 0.000 0.000 -9.028) 9.028 23.097 ( 0.000 0.000 -9.028) 9.028 ======================= Grid point 242 (43/189) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 0.000 25.122) 25.122 1.187 ( -0.000 -0.000 25.122) 25.122 2.777 ( 0.000 0.000 67.685) 67.685 3.886 ( -0.000 -0.000 42.750) 42.750 3.957 ( 0.000 0.000 16.601) 16.601 6.184 ( -0.000 0.000 -10.085) 10.085 6.184 ( 0.000 0.000 -10.085) 10.085 6.844 ( 0.000 -0.000 17.079) 17.079 6.844 ( 0.000 0.000 17.079) 17.079 11.341 ( 0.000 0.000 -12.147) 12.147 13.389 ( 0.000 0.000 32.485) 32.485 13.499 ( 0.000 0.000 -19.702) 19.702 13.499 ( 0.000 0.000 -19.702) 19.702 14.999 ( 0.000 0.000 9.010) 9.010 14.999 ( 0.000 -0.000 9.010) 9.010 18.920 ( 0.000 0.000 -7.724) 7.724 20.139 ( 0.000 0.000 -1.482) 1.482 23.631 ( 0.000 0.000 -15.536) 15.536 ======================= Grid point 243 (44/189) ======================= q-point: ( 0.10 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 12.948 0.000 21.813) 25.367 1.487 ( 25.312 0.000 17.572) 30.813 2.991 ( 18.995 0.000 61.787) 64.641 3.854 ( -2.960 0.000 41.620) 41.725 4.062 ( 9.680 0.000 15.277) 18.086 6.151 ( -3.221 0.000 -9.509) 10.039 6.180 ( -1.955 0.000 -11.509) 11.674 6.871 ( 2.209 0.000 15.477) 15.633 7.056 ( 20.394 0.000 7.737) 21.812 11.274 ( -6.225 0.000 -11.816) 13.356 13.183 ( -29.094 0.000 9.398) 30.574 13.217 ( -9.950 0.000 17.205) 19.875 13.729 ( 14.968 0.000 -4.622) 15.666 14.627 ( -19.107 0.000 11.178) 22.137 15.029 ( 3.380 0.000 9.284) 9.880 18.943 ( -3.693 0.000 -5.463) 6.594 20.560 ( 32.655 0.000 -20.745) 38.687 23.578 ( -4.994 0.000 -15.694) 16.469 ======================= Grid point 244 (45/189) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 20.598 0.000 15.585) 25.829 2.095 ( 30.778 0.000 7.690) 31.724 3.482 ( 26.361 0.000 49.019) 55.658 3.774 ( -4.381 0.000 38.373) 38.622 4.323 ( 14.047 0.000 12.751) 18.971 6.044 ( -7.271 0.000 -6.565) 9.797 6.093 ( -5.322 0.000 -10.150) 11.461 6.908 ( 0.589 0.000 10.499) 10.516 7.627 ( 32.482 0.000 -8.597) 33.601 11.089 ( -11.564 0.000 -11.684) 16.439 12.561 ( -24.738 0.000 42.759) 49.399 12.995 ( -11.528 0.000 19.260) 22.447 14.053 ( 14.869 0.000 -6.535) 16.242 14.434 ( -2.376 0.000 -2.809) 3.679 15.179 ( 12.370 0.000 9.993) 15.902 18.721 ( -16.660 0.000 -1.036) 16.692 21.207 ( 27.428 0.000 -29.394) 40.203 23.426 ( -9.563 0.000 -16.201) 18.813 ======================= Grid point 245 (46/189) ======================= q-point: ( 0.30 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 21.629 0.000 12.703) 25.083 2.689 ( 24.433 0.000 2.614) 24.572 3.698 ( -1.597 0.000 31.609) 31.649 4.026 ( 24.499 0.000 29.993) 38.727 4.578 ( 9.086 0.000 14.054) 16.735 5.846 ( -11.812 0.000 -0.361) 11.817 6.025 ( 0.471 0.000 -7.881) 7.895 6.868 ( -4.843 0.000 4.017) 6.292 8.346 ( 35.710 0.000 -17.452) 39.746 10.789 ( -17.561 0.000 -13.245) 21.996 12.224 ( -8.356 0.000 46.920) 47.658 12.742 ( -12.606 0.000 23.724) 26.865 14.297 ( 8.232 0.000 -7.639) 11.231 14.434 ( 1.200 0.000 -6.824) 6.929 15.583 ( 26.388 0.000 9.175) 27.938 18.278 ( -25.492 0.000 1.123) 25.517 21.707 ( 21.539 0.000 -26.850) 34.422 23.186 ( -13.378 0.000 -17.152) 21.752 ======================= Grid point 246 (47/189) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 18.221 0.000 14.031) 22.997 2.994 ( 2.860 0.000 10.484) 10.867 3.800 ( 12.850 0.000 12.646) 18.029 4.350 ( 0.783 0.000 -4.413) 4.482 4.772 ( 15.244 0.000 32.177) 35.606 5.552 ( -16.385 0.000 9.025) 18.706 6.151 ( 11.216 0.000 -5.336) 12.420 6.702 ( -10.911 0.000 -1.076) 10.964 9.084 ( 34.801 0.000 -20.328) 40.303 10.351 ( -24.589 0.000 -16.499) 29.611 12.169 ( 2.104 0.000 42.458) 42.510 12.487 ( -11.468 0.000 29.643) 31.784 14.412 ( 3.417 0.000 -7.112) 7.890 14.457 ( 0.702 0.000 -7.086) 7.121 16.231 ( 34.574 0.000 6.801) 35.236 17.677 ( -31.937 0.000 2.746) 32.055 22.129 ( 19.370 0.000 -23.495) 30.450 22.876 ( -16.233 0.000 -18.652) 24.727 ======================= Grid point 247 (48/189) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( -11.813 0.000 15.928) 19.830 2.875 ( 11.813 0.000 15.928) 19.830 4.139 ( -16.400 0.000 -3.215) 16.712 4.139 ( 16.400 0.000 -3.215) 16.712 5.171 ( -19.946 0.000 21.581) 29.386 5.171 ( 19.946 0.000 21.581) 29.386 6.432 ( -14.337 0.000 -3.741) 14.817 6.432 ( 14.337 0.000 -3.741) 14.817 9.772 ( -30.875 0.000 -19.520) 36.528 9.772 ( 30.875 0.000 -19.520) 36.528 12.280 ( -8.066 0.000 36.177) 37.065 12.280 ( 8.066 0.000 36.177) 37.065 14.455 ( -0.965 0.000 -6.877) 6.944 14.455 ( 0.965 0.000 -6.877) 6.944 16.970 ( -35.540 0.000 4.575) 35.833 16.970 ( 35.540 0.000 4.575) 35.833 22.518 ( -18.094 0.000 -20.759) 27.537 22.518 ( 18.094 0.000 -20.759) 27.537 ======================= Grid point 254 (49/189) ======================= q-point: ( 0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 10.057 10.057 17.895) 22.858 1.653 ( 16.689 16.689 17.750) 29.532 3.194 ( 17.629 17.629 55.646) 60.976 3.829 ( -2.140 -2.140 40.411) 40.524 4.167 ( 9.570 9.570 13.850) 19.365 5.987 ( -11.271 -11.271 -8.798) 18.207 6.267 ( 3.974 3.974 -10.070) 11.532 6.985 ( 6.265 6.265 14.588) 17.068 7.191 ( 16.031 16.031 -0.854) 22.688 11.209 ( -6.083 -6.083 -11.409) 14.289 12.825 ( -21.369 -21.369 25.155) 39.319 13.448 ( -5.981 -5.981 39.916) 40.802 13.590 ( 3.651 3.651 -20.505) 21.145 14.472 ( -8.062 -8.062 3.236) 11.851 15.025 ( 1.233 1.233 8.710) 8.882 18.865 ( -8.764 -8.764 -3.124) 12.781 20.904 ( 26.903 26.903 -28.524) 47.551 23.533 ( -4.324 -4.324 -15.791) 16.934 ======================= Grid point 255 (50/189) ======================= q-point: ( 0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 17.384 3.390 13.034) 21.990 2.115 ( 25.547 4.508 13.196) 29.105 3.588 ( 13.194 5.660 43.529) 45.836 3.817 ( 6.464 6.972 36.625) 37.839 4.423 ( 13.698 9.220 11.036) 19.860 5.722 ( -13.359 -18.728 -4.265) 23.396 6.321 ( 1.105 10.573 -9.543) 14.286 7.059 ( 1.247 12.437 9.627) 15.777 7.703 ( 30.574 7.711 -12.007) 33.740 11.028 ( -11.275 -5.676 -10.980) 16.731 12.372 ( -18.952 -14.904 42.998) 49.297 13.100 ( -17.207 6.442 28.456) 33.873 13.899 ( 16.657 -13.469 -8.252) 22.956 14.401 ( -0.037 -1.391 -5.772) 5.938 15.115 ( 8.333 -3.572 9.133) 12.869 18.563 ( -19.883 -14.955 -0.248) 24.881 21.456 ( 24.023 20.253 -30.607) 43.864 23.400 ( -8.377 -2.519 -16.148) 18.365 ======================= Grid point 256 (51/189) ======================= q-point: ( 0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 20.385 -1.120 10.120) 22.786 2.640 ( 23.201 -2.467 8.610) 24.870 3.616 ( -2.230 -5.355 34.180) 34.669 4.180 ( 19.114 11.122 20.780) 30.346 4.659 ( 7.329 7.293 13.257) 16.812 5.480 ( -8.583 -21.548 2.833) 23.366 6.332 ( 0.948 16.944 -7.562) 18.579 7.029 ( -4.432 14.062 3.668) 15.193 8.391 ( 34.618 4.418 -18.230) 39.373 10.738 ( -16.869 -4.823 -12.050) 21.284 12.111 ( -6.118 -9.894 45.604) 47.064 12.764 ( -15.259 1.576 27.845) 31.791 14.200 ( 11.386 -10.246 -9.091) 17.812 14.423 ( 1.481 -0.477 -7.114) 7.282 15.414 ( 21.017 -12.635 9.443) 26.278 18.058 ( -28.302 -20.543 1.703) 35.013 21.896 ( 18.884 15.730 -26.897) 36.434 23.189 ( -11.805 0.051 -16.923) 20.634 ======================= Grid point 257 (52/189) ======================= q-point: ( 0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 18.035 -2.103 11.505) 21.495 2.964 ( 4.720 -2.578 10.939) 12.190 3.673 ( 10.699 -9.810 19.770) 24.527 4.335 ( -7.911 -3.463 -6.065) 10.553 4.836 ( 14.196 5.699 28.426) 32.281 5.354 ( -6.087 -11.905 9.531) 16.420 6.411 ( 7.544 19.214 -5.131) 21.270 6.875 ( -10.133 15.308 -0.995) 18.385 9.108 ( 33.665 2.132 -19.885) 39.157 10.320 ( -23.350 -3.001 -15.110) 27.974 12.092 ( 3.495 -7.001 41.595) 42.325 12.467 ( -13.125 -1.869 31.330) 34.019 14.367 ( 5.138 -5.232 -8.416) 11.163 14.445 ( 0.443 -1.060 -7.025) 7.119 15.974 ( 31.724 -21.744 7.735) 39.231 17.408 ( -33.704 -24.675 3.488) 41.917 22.263 ( 16.820 11.300 -23.178) 30.787 22.916 ( -14.299 3.214 -18.281) 23.430 ======================= Grid point 258 (53/189) ======================= q-point: (-0.50 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -11.657 -1.738 14.353) 18.572 2.862 ( 11.657 -1.738 14.353) 18.572 4.017 ( -18.895 -11.083 2.401) 22.037 4.017 ( 18.895 -11.083 2.401) 22.037 5.151 ( -13.533 -0.507 17.694) 22.282 5.151 ( 13.533 -0.507 17.694) 22.282 6.631 ( -12.376 17.154 -3.494) 21.439 6.631 ( 12.376 17.154 -3.494) 21.439 9.769 ( -29.507 -0.406 -18.407) 34.780 9.769 ( 29.507 -0.406 -18.407) 34.780 12.230 ( -9.384 -4.550 36.372) 37.838 12.230 ( 9.384 -4.550 36.372) 37.838 14.434 ( -1.666 -2.433 -7.391) 7.957 14.434 ( 1.666 -2.433 -7.391) 7.957 16.682 ( -35.375 -25.621 5.487) 44.022 16.682 ( 35.375 -25.621 5.487) 44.022 22.602 ( -15.797 6.995 -20.335) 26.683 22.602 ( 15.797 6.995 -20.335) 26.683 ======================= Grid point 266 (54/189) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 6.452 6.452 10.047) 13.572 2.335 ( 15.410 15.410 17.942) 28.228 3.597 ( -3.097 -3.097 37.210) 37.467 4.099 ( 16.663 16.663 26.784) 35.675 4.672 ( 13.335 13.335 6.984) 20.110 5.316 ( -19.108 -19.108 4.023) 27.321 6.518 ( 8.305 8.305 -9.410) 15.050 7.302 ( 8.274 8.274 8.679) 14.568 7.991 ( 20.847 20.847 -18.746) 34.937 10.860 ( -10.463 -10.463 -9.718) 17.703 12.053 ( -13.535 -13.535 45.978) 49.804 13.095 ( -10.095 -10.095 43.931) 46.193 13.718 ( 1.603 1.603 -21.642) 21.760 14.399 ( 0.787 0.787 -7.123) 7.210 15.095 ( 1.952 1.952 8.190) 8.643 18.120 ( -27.018 -27.018 1.421) 38.235 21.893 ( 19.614 19.614 -29.400) 40.420 23.318 ( -5.483 -5.483 -16.128) 17.895 ======================= Grid point 267 (55/189) ======================= q-point: ( 0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 14.537 -7.171 6.626) 17.512 2.685 ( 16.549 6.833 18.806) 25.966 3.508 ( -4.608 -5.253 32.476) 33.219 4.368 ( 3.820 3.564 3.351) 6.207 4.839 ( 0.008 7.789 17.375) 19.041 5.094 ( 4.071 -10.770 10.032) 15.271 6.673 ( 7.146 15.759 -7.981) 19.055 7.369 ( -1.389 16.546 3.540) 16.978 8.535 ( 29.684 9.710 -19.914) 37.040 10.592 ( -15.304 -9.083 -9.399) 20.126 11.874 ( -3.148 -11.174 44.631) 46.116 12.773 ( -17.678 -1.731 37.070) 41.106 13.901 ( 12.389 -15.724 -15.888) 25.557 14.414 ( 0.251 -0.818 -7.005) 7.057 15.208 ( 9.456 -5.671 8.739) 14.069 17.475 ( -34.081 -33.915 3.496) 48.208 22.244 ( 14.462 15.782 -25.612) 33.380 23.173 ( -8.375 -1.956 -16.440) 18.554 ======================= Grid point 268 (56/189) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 804 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 18.321 -13.289 4.326) 23.043 2.916 ( 1.955 -2.097 14.489) 14.770 3.484 ( 5.663 -7.192 28.196) 29.645 4.149 ( -18.609 -13.549 5.439) 23.653 4.983 ( 11.452 7.866 19.559) 23.991 5.222 ( 3.330 -0.238 4.732) 5.791 6.840 ( 9.346 21.113 -5.695) 23.781 7.265 ( -8.128 20.512 -1.040) 22.088 9.163 ( 29.765 2.959 -18.217) 35.023 10.222 ( -20.368 -6.576 -11.395) 24.248 11.913 ( 6.335 -9.031 40.782) 42.248 12.415 ( -16.262 -2.995 35.217) 38.906 14.151 ( 10.608 -16.085 -12.517) 22.977 14.398 ( -1.984 -4.168 -7.741) 9.013 15.513 ( 20.268 -18.484 9.306) 28.967 16.743 ( -35.377 -36.501 5.820) 51.164 22.513 ( 11.909 11.182 -21.912) 27.331 22.976 ( -10.319 1.888 -17.375) 20.296 ======================= Grid point 269 (57/189) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -14.664 -10.452 7.260) 19.416 2.753 ( 14.664 -10.452 7.260) 19.416 3.755 ( -17.771 -11.400 20.071) 29.131 3.755 ( 17.771 -11.400 20.071) 29.131 5.185 ( -6.615 3.715 8.811) 11.627 5.185 ( 6.615 3.715 8.811) 11.627 7.058 ( -11.021 22.283 -3.677) 25.130 7.058 ( 11.021 22.283 -3.677) 25.130 9.744 ( -25.668 -2.367 -15.007) 29.827 9.744 ( 25.668 -2.367 -15.007) 29.827 12.113 ( -12.456 -6.023 37.240) 39.727 12.113 ( 12.456 -6.023 37.240) 39.727 14.321 ( -5.728 -9.651 -9.793) 14.895 14.321 ( 5.728 -9.651 -9.793) 14.895 16.047 ( -30.526 -31.357 8.069) 44.500 16.047 ( 30.526 -31.357 8.069) 44.500 22.752 ( -11.155 6.294 -19.153) 23.041 22.752 ( 11.155 6.294 -19.153) 23.041 ======================= Grid point 278 (58/189) ======================= q-point: ( 0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -0.782 -0.782 6.682) 6.773 2.848 ( 5.995 5.995 20.012) 21.733 3.393 ( -4.918 -4.918 28.453) 29.291 4.207 ( -15.939 -15.939 8.980) 24.264 4.960 ( 8.016 8.016 22.963) 25.609 5.151 ( 8.593 8.593 -1.290) 12.220 6.983 ( 14.104 14.104 -7.320) 21.247 7.633 ( 7.357 7.357 1.935) 10.583 8.815 ( 17.352 17.352 -19.057) 31.071 10.359 ( -13.357 -13.357 -6.982) 20.138 11.715 ( -2.873 -2.873 43.107) 43.298 12.645 ( -11.238 -11.238 44.105) 46.881 13.681 ( -3.440 -3.440 -22.305) 22.829 14.370 ( -3.860 -3.860 -7.969) 9.660 15.173 ( 1.723 1.723 8.442) 8.787 16.720 ( -36.917 -36.917 6.327) 52.591 22.516 ( 10.441 10.441 -22.760) 27.130 23.102 ( -4.832 -4.832 -16.117) 17.506 ======================= Grid point 279 (59/189) ======================= q-point: ( 0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 12.042 -16.731 4.250) 21.048 2.779 ( -13.684 -13.865 5.878) 20.348 3.407 ( 7.092 0.530 35.574) 36.278 3.876 ( -14.390 -10.697 30.422) 35.313 5.148 ( 8.683 7.781 8.706) 14.551 5.287 ( 3.533 4.776 -3.026) 6.667 7.263 ( 12.858 19.166 -5.997) 23.845 7.663 ( -3.793 16.395 -1.843) 16.929 9.228 ( 21.279 3.511 -14.262) 25.856 10.043 ( -16.909 -10.691 -6.599) 21.066 11.769 ( 7.696 -3.633 40.621) 41.503 12.340 ( -16.536 -4.588 41.167) 44.601 13.753 ( 9.055 -19.162 -18.628) 28.216 14.237 ( -9.202 -12.157 -10.801) 18.685 15.271 ( 7.965 -5.484 9.512) 13.564 16.013 ( -29.606 -30.921 9.365) 43.821 22.696 ( 7.352 6.301 -19.751) 21.997 22.980 ( -6.548 -1.474 -16.367) 17.690 ======================= Grid point 280 (60/189) ======================= q-point: (-0.50 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -19.619 -22.149 1.247) 29.615 2.401 ( 19.619 -22.149 1.247) 29.615 3.612 ( -11.416 -2.637 38.683) 40.418 3.612 ( 11.416 -2.637 38.683) 40.418 5.284 ( -3.753 5.161 -0.055) 6.382 5.284 ( 3.753 5.161 -0.055) 6.382 7.509 ( -10.294 20.177 -4.443) 23.083 7.509 ( 10.294 20.177 -4.443) 23.083 9.661 ( -19.807 -5.635 -9.366) 22.623 9.661 ( 19.807 -5.635 -9.366) 22.623 12.008 ( -14.524 -3.553 39.342) 42.087 12.008 ( 14.524 -3.553 39.342) 42.087 13.997 ( -12.959 -20.898 -14.410) 28.501 13.997 ( 12.959 -20.898 -14.410) 28.501 15.526 ( -17.259 -17.112 10.582) 26.508 15.526 ( 17.259 -17.112 10.582) 26.508 22.840 ( -6.810 2.187 -17.531) 18.934 22.840 ( 6.810 2.187 -17.531) 18.934 ======================= Grid point 290 (61/189) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -4.051 -4.051 6.229) 8.463 2.363 ( -23.227 -23.227 0.380) 32.850 3.483 ( 5.514 5.514 43.815) 44.503 3.714 ( -5.813 -5.813 44.812) 45.560 5.294 ( 5.871 5.871 -0.828) 8.344 5.371 ( 2.558 2.558 -6.817) 7.718 7.621 ( 14.923 14.923 -6.084) 21.963 7.894 ( 4.874 4.874 -4.044) 7.992 9.331 ( 7.011 7.011 -7.830) 12.633 9.790 ( -13.061 -13.061 -2.834) 18.687 11.789 ( 5.523 5.523 40.897) 41.636 12.200 ( -9.313 -9.313 45.714) 47.574 13.479 ( -5.135 -5.135 -23.158) 24.270 13.899 ( -18.710 -18.710 -15.159) 30.494 15.236 ( 1.232 1.232 9.787) 9.941 15.528 ( -15.791 -15.791 11.447) 25.094 22.791 ( 3.389 3.389 -17.537) 18.180 22.926 ( -3.334 -3.334 -15.778) 16.467 ======================= Grid point 291 (62/189) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -15.191 -19.604 3.861) 25.099 1.936 ( 15.191 -19.604 3.861) 25.099 3.601 ( -5.479 0.571 47.362) 47.682 3.601 ( 5.479 0.571 47.362) 47.682 5.378 ( -1.977 3.479 -6.228) 7.402 5.378 ( 1.977 3.479 -6.228) 7.402 7.861 ( -7.390 12.835 -5.796) 15.904 7.861 ( 7.390 12.835 -5.796) 15.904 9.527 ( -11.563 -6.240 -2.890) 13.454 9.527 ( 11.563 -6.240 -2.890) 13.454 11.974 ( -11.185 -0.014 43.323) 44.743 11.974 ( 11.185 -0.014 43.323) 44.743 13.558 ( -11.789 -18.041 -19.918) 29.347 13.558 ( 11.789 -18.041 -19.918) 29.347 15.311 ( -6.267 -5.129 10.814) 13.510 15.311 ( 6.267 -5.129 10.814) 13.510 22.856 ( -3.221 -0.146 -16.102) 16.422 22.856 ( 3.221 -0.146 -16.102) 16.422 ======================= Grid point 307 (63/189) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 0.000 0.000 6.566) 6.566 1.709 ( 0.000 0.000 6.566) 6.566 3.610 ( -0.000 -0.000 49.858) 49.858 3.610 ( -0.000 -0.000 49.858) 49.858 5.416 ( 0.000 0.000 -8.420) 8.420 5.416 ( 0.000 0.000 -8.420) 8.420 8.002 ( 0.000 0.000 -6.785) 6.785 8.002 ( 0.000 0.000 -6.785) 6.785 9.452 ( -0.000 -0.000 0.371) 0.371 9.452 ( 0.000 0.000 0.371) 0.371 11.981 ( 0.000 0.000 46.454) 46.454 11.981 ( 0.000 0.000 46.454) 46.454 13.355 ( 0.000 0.000 -23.691) 23.691 13.355 ( 0.000 0.000 -23.691) 23.691 15.264 ( 0.000 0.000 10.631) 10.631 15.264 ( 0.000 0.000 10.631) 10.631 22.852 ( 0.000 0.000 -15.532) 15.532 22.852 ( 0.000 0.000 -15.532) 15.532 ======================= Grid point 363 (64/189) ======================= q-point: ( 0.00 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.000 0.000 18.636) 18.636 1.613 ( 0.000 0.000 18.636) 18.636 4.045 ( 0.000 0.000 61.674) 61.674 4.361 ( 0.000 0.000 24.658) 24.658 4.771 ( 0.000 0.000 46.438) 46.438 5.924 ( 0.000 0.000 -16.070) 16.070 5.924 ( 0.000 0.000 -16.070) 16.070 7.238 ( 0.000 0.000 22.098) 22.098 7.238 ( -0.000 -0.000 22.098) 22.098 11.045 ( 0.000 0.000 -18.151) 18.151 13.115 ( 0.000 0.000 -18.853) 18.853 13.115 ( -0.000 0.000 -18.853) 18.853 14.094 ( 0.000 0.000 38.410) 38.410 15.157 ( 0.000 0.000 7.106) 7.106 15.157 ( -0.000 0.000 7.106) 7.106 18.743 ( 0.000 0.000 -10.204) 10.204 20.103 ( 0.000 0.000 -2.069) 2.069 23.267 ( 0.000 0.000 -21.386) 21.386 ======================= Grid point 364 (65/189) ======================= q-point: ( 0.10 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 8.783 0.000 16.762) 18.924 1.802 ( 16.842 0.000 14.364) 22.136 4.163 ( 9.725 0.000 56.349) 57.182 4.442 ( 8.302 0.000 24.232) 25.615 4.692 ( -7.291 0.000 41.625) 42.259 5.912 ( -1.336 0.000 -15.565) 15.622 5.934 ( 0.886 0.000 -11.216) 11.251 7.225 ( -1.537 0.000 19.899) 19.958 7.332 ( 9.460 0.000 18.265) 20.570 10.984 ( -5.827 0.000 -17.935) 18.857 13.076 ( -3.910 0.000 -13.240) 13.805 13.129 ( 0.742 0.000 -15.809) 15.826 14.135 ( 4.019 0.000 35.143) 35.372 14.911 ( -18.597 0.000 14.664) 23.683 15.191 ( 3.738 0.000 7.252) 8.158 18.788 ( 0.363 0.000 -9.998) 10.004 20.269 ( 15.743 0.000 -10.439) 18.890 23.213 ( -5.222 0.000 -21.444) 22.071 ======================= Grid point 365 (66/189) ======================= q-point: ( 0.20 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 16.033 0.000 12.471) 20.312 2.240 ( 23.673 0.000 6.774) 24.623 4.345 ( 6.079 0.000 32.463) 33.027 4.487 ( -11.967 0.000 30.727) 32.975 4.729 ( 18.443 0.000 33.345) 38.105 5.872 ( -1.716 0.000 -11.491) 11.619 5.951 ( 0.424 0.000 -0.165) 0.455 7.156 ( -5.526 0.000 14.396) 15.420 7.640 ( 19.999 0.000 7.640) 21.409 10.800 ( -12.032 0.000 -17.984) 21.638 12.957 ( -6.916 0.000 1.524) 7.082 13.115 ( -2.621 0.000 -6.948) 7.426 14.252 ( 6.638 0.000 25.986) 26.820 14.585 ( -10.583 0.000 16.642) 19.722 15.350 ( 12.666 0.000 7.694) 14.820 18.656 ( -13.147 0.000 -5.631) 14.302 20.694 ( 23.023 0.000 -22.566) 32.238 23.052 ( -10.106 0.000 -21.679) 23.919 ======================= Grid point 366 (67/189) ======================= q-point: ( 0.30 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 20.341 0.000 8.786) 22.157 2.735 ( 22.885 0.000 1.625) 22.943 4.214 ( -13.768 0.000 17.826) 22.524 4.385 ( -2.791 0.000 8.258) 8.717 5.134 ( 19.027 0.000 38.696) 43.121 5.893 ( 4.864 0.000 -4.505) 6.630 5.941 ( -1.602 0.000 12.425) 12.528 6.988 ( -10.606 0.000 8.159) 13.381 8.143 ( 27.647 0.000 -4.347) 27.986 10.476 ( -19.285 0.000 -18.859) 26.974 12.827 ( -4.826 0.000 13.489) 14.326 13.023 ( -5.773 0.000 2.671) 6.360 14.376 ( 4.729 0.000 17.231) 17.869 14.467 ( -1.895 0.000 11.763) 11.915 15.743 ( 24.971 0.000 7.359) 26.033 18.269 ( -23.341 0.000 -2.060) 23.432 21.174 ( 22.692 0.000 -26.570) 34.941 22.797 ( -14.362 0.000 -22.236) 26.471 ======================= Grid point 367 (68/189) ======================= q-point: ( 0.40 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 20.268 0.000 8.439) 21.954 3.135 ( 13.078 0.000 4.005) 13.678 3.957 ( -8.713 0.000 1.663) 8.871 4.231 ( -11.248 0.000 -7.455) 13.494 5.483 ( 14.252 0.000 38.707) 41.247 5.875 ( -4.996 0.000 24.148) 24.660 6.088 ( 13.266 0.000 -0.535) 13.277 6.723 ( -14.493 0.000 3.450) 14.898 8.760 ( 31.058 0.000 -13.233) 33.760 10.001 ( -26.169 0.000 -19.487) 32.628 12.771 ( -0.499 0.000 16.728) 16.735 12.898 ( -5.708 0.000 9.722) 11.273 14.445 ( 2.023 0.000 12.438) 12.602 14.460 ( 0.482 0.000 9.469) 9.481 16.352 ( 32.396 0.000 5.536) 32.866 17.710 ( -29.966 0.000 0.586) 29.971 21.633 ( 21.512 0.000 -26.197) 33.898 22.461 ( -17.744 0.000 -23.246) 29.244 ======================= Grid point 368 (69/189) ======================= q-point: (-0.50 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( -11.915 0.000 10.894) 16.145 3.142 ( 11.915 0.000 10.894) 16.145 3.980 ( -10.270 0.000 -12.412) 16.110 3.980 ( 10.270 0.000 -12.412) 16.110 5.727 ( -9.331 0.000 33.437) 34.714 5.727 ( 9.331 0.000 33.437) 34.714 6.402 ( -15.964 0.000 0.970) 15.993 6.402 ( 15.964 0.000 0.970) 15.993 9.406 ( -30.457 0.000 -18.072) 35.415 9.406 ( 30.457 0.000 -18.072) 35.415 12.802 ( -3.263 0.000 14.559) 14.920 12.802 ( 3.263 0.000 14.559) 14.920 14.466 ( -0.191 0.000 10.030) 10.032 14.466 ( 0.191 0.000 10.030) 10.032 17.045 ( -33.400 0.000 3.102) 33.544 17.045 ( 33.400 0.000 3.102) 33.544 22.066 ( -20.076 0.000 -24.689) 31.821 22.066 ( 20.076 0.000 -24.689) 31.821 ======================= Grid point 375 (70/189) ======================= q-point: ( 0.10 0.10 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 5.884 5.884 13.580) 15.927 1.962 ( 14.007 14.007 13.903) 24.201 4.288 ( 10.358 10.358 54.447) 56.383 4.505 ( 6.506 6.506 20.536) 22.503 4.611 ( -7.502 -7.502 36.032) 37.562 5.829 ( -4.779 -4.779 -4.584) 8.166 6.015 ( 4.387 4.387 -15.306) 16.515 7.319 ( 3.568 3.568 18.676) 19.345 7.338 ( 5.820 5.820 13.424) 15.746 10.926 ( -5.520 -5.520 -17.632) 19.283 12.986 ( -6.210 -6.210 -4.807) 10.012 13.196 ( 3.301 3.301 -19.034) 19.598 14.158 ( 2.150 2.150 35.583) 35.713 14.729 ( -14.953 -14.953 18.771) 28.276 15.175 ( 0.903 0.903 6.730) 6.850 18.752 ( -5.346 -5.346 -8.202) 11.155 20.464 ( 17.383 17.383 -17.234) 30.022 23.166 ( -4.437 -4.437 -21.438) 22.338 ======================= Grid point 376 (71/189) ======================= q-point: ( 0.20 0.10 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 13.256 -0.368 9.428) 16.271 2.336 ( 20.901 9.262 9.670) 24.823 4.397 ( -12.526 -8.242 24.025) 28.320 4.463 ( 4.495 10.376 33.032) 34.914 4.758 ( 17.248 2.348 27.466) 32.517 5.733 ( -3.842 -7.401 8.579) 11.964 6.104 ( 4.149 9.083 -11.523) 15.247 7.275 ( -4.507 10.822 12.051) 16.812 7.654 ( 20.600 1.390 5.052) 21.256 10.752 ( -11.398 -4.594 -17.436) 21.331 12.840 ( -7.283 -8.581 7.124) 13.320 13.211 ( -2.778 6.473 -12.099) 14.000 14.218 ( 3.501 -5.596 33.595) 34.238 14.476 ( -6.624 -7.464 14.348) 17.478 15.270 ( 8.909 -4.915 6.927) 12.309 18.518 ( -17.159 -13.324 -4.409) 22.167 20.900 ( 22.488 17.662 -25.443) 38.276 23.029 ( -8.743 -2.346 -21.509) 23.336 ======================= Grid point 377 (72/189) ======================= q-point: ( 0.30 0.10 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 18.497 -5.601 5.519) 20.099 2.788 ( 21.417 5.748 6.267) 23.044 4.112 ( -14.262 -9.402 10.188) 19.890 4.462 ( -4.859 6.800 12.415) 14.966 5.136 ( 17.568 -0.406 32.161) 36.649 5.695 ( 0.395 -8.141 20.443) 22.008 6.194 ( 5.018 14.068 -5.047) 15.766 7.129 ( -9.582 12.642 6.499) 17.143 8.166 ( 27.954 2.234 -5.777) 28.631 10.445 ( -18.332 -3.035 -18.072) 25.921 12.717 ( -3.864 -8.624 15.419) 18.084 13.087 ( -8.199 4.633 1.948) 9.617 14.301 ( 4.329 -10.241 20.441) 23.269 14.436 ( 0.833 -0.660 10.691) 10.744 15.574 ( 20.556 -13.084 7.233) 25.417 18.061 ( -26.202 -19.369 -1.366) 32.613 21.355 ( 20.971 15.442 -27.303) 37.732 22.806 ( -12.625 0.561 -21.877) 25.264 ======================= Grid point 378 (73/189) ======================= q-point: ( 0.40 0.10 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 19.760 -8.346 4.012) 21.822 3.152 ( 10.010 1.636 8.185) 13.033 3.865 ( -6.184 -7.871 -3.275) 10.532 4.270 ( -12.939 3.823 0.391) 13.498 5.453 ( 12.505 -3.027 33.223) 35.628 5.713 ( -0.171 -8.246 27.224) 28.446 6.342 ( 9.780 17.257 -1.089) 19.865 6.886 ( -13.347 14.447 2.369) 19.811 8.784 ( 30.791 2.206 -13.636) 33.747 9.991 ( -25.070 -0.996 -18.741) 31.317 12.690 ( 1.262 -6.682 17.472) 18.748 12.909 ( -8.236 0.473 10.809) 13.598 14.386 ( 3.546 -6.507 11.895) 14.014 14.454 ( 0.313 -0.712 10.338) 10.367 16.107 ( 29.840 -20.744 6.056) 36.843 17.453 ( -31.622 -23.364 1.243) 39.337 21.772 ( 19.313 11.863 -26.055) 34.533 22.510 ( -15.722 3.987 -22.758) 27.946 ======================= Grid point 379 (74/189) ======================= q-point: (-0.50 0.10 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( -14.508 -7.175 6.787) 17.551 3.075 ( 14.508 -7.175 6.787) 17.551 3.974 ( -13.587 0.538 -6.098) 14.902 3.974 ( 13.587 0.538 -6.098) 14.902 5.649 ( -6.273 -5.824 31.452) 32.596 5.649 ( 6.273 -5.824 31.452) 32.596 6.596 ( -13.914 16.322 0.271) 21.449 6.596 ( 13.914 16.322 0.271) 21.449 9.418 ( -29.596 1.001 -17.734) 34.517 9.418 ( 29.596 1.001 -17.734) 34.517 12.763 ( -5.502 -3.463 15.520) 16.826 12.763 ( 5.502 -3.463 15.520) 16.826 14.441 ( -1.674 -2.925 10.019) 10.571 14.441 ( 1.674 -2.925 10.019) 10.571 16.772 ( -33.203 -24.217 3.792) 41.271 16.772 ( 33.203 -24.217 3.792) 41.271 22.159 ( -17.847 7.835 -24.229) 31.096 22.159 ( 17.847 7.835 -24.229) 31.096 ======================= Grid point 387 (75/189) ======================= q-point: ( 0.20 0.20 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 4.024 4.024 6.614) 8.726 2.610 ( 16.387 16.387 10.889) 25.606 4.161 ( -13.952 -13.952 10.925) 22.553 4.683 ( 5.508 5.508 38.170) 38.957 4.836 ( 8.278 8.278 9.308) 14.956 5.615 ( -3.483 -3.483 27.328) 27.769 6.299 ( 9.560 9.560 -12.410) 18.352 7.495 ( 4.455 4.455 10.521) 12.263 7.772 ( 14.889 14.889 -4.620) 21.557 10.606 ( -9.584 -9.584 -16.509) 21.360 12.652 ( -8.566 -8.566 15.307) 19.521 13.319 ( 1.754 1.754 -18.333) 18.500 13.985 ( -11.243 -11.243 43.485) 46.301 14.418 ( 0.577 0.577 11.406) 11.435 15.230 ( 1.599 1.599 5.787) 6.213 18.113 ( -24.979 -24.979 -2.077) 35.386 21.319 ( 20.605 20.605 -28.183) 40.539 22.950 ( -5.409 -5.409 -21.174) 22.513 ======================= Grid point 388 (76/189) ======================= q-point: ( 0.30 0.20 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 11.345 -7.320 3.775) 14.019 2.974 ( 16.859 11.207 11.240) 23.155 3.851 ( -14.345 -14.554 -1.375) 20.482 4.628 ( -8.104 7.888 23.109) 25.727 5.103 ( 13.949 -2.241 15.150) 20.715 5.587 ( 0.248 -2.665 35.400) 35.501 6.502 ( 10.156 15.319 -8.945) 20.441 7.446 ( -6.715 15.674 4.128) 17.545 8.247 ( 27.449 6.380 -10.126) 29.945 10.345 ( -15.733 -6.737 -16.272) 23.616 12.523 ( -3.052 -8.908 20.188) 22.276 13.196 ( -12.220 5.955 -1.546) 13.681 13.944 ( 6.461 -22.172 25.920) 34.716 14.433 ( 0.089 -0.677 11.384) 11.405 15.348 ( 10.050 -6.764 5.832) 13.445 17.513 ( -31.835 -31.772 0.438) 44.979 21.715 ( 17.347 17.339 -27.414) 36.784 22.802 ( -8.746 -1.326 -21.059) 22.841 ======================= Grid point 389 (77/189) ======================= q-point: ( 0.40 0.20 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 16.906 -15.101 0.831) 22.684 3.131 ( -6.971 -7.215 6.936) 12.197 3.735 ( 8.199 -0.603 -1.686) 8.393 4.388 ( -14.461 7.349 14.982) 22.081 5.362 ( 10.443 -5.270 20.124) 23.277 5.589 ( -0.886 -4.241 32.569) 32.856 6.731 ( 11.966 19.506 -5.127) 23.452 7.254 ( -11.364 19.178 -0.120) 22.293 8.847 ( 29.361 3.769 -14.563) 32.990 9.951 ( -22.058 -3.144 -16.717) 27.855 12.535 ( 4.041 -7.311 20.511) 22.147 12.919 ( -13.085 0.849 12.184) 17.899 14.133 ( 9.748 -18.595 13.286) 24.846 14.406 ( -2.879 -4.782 10.577) 11.959 15.659 ( 20.069 -18.464 6.049) 27.933 16.828 ( -33.149 -34.131 2.969) 47.672 22.046 ( 14.693 12.827 -25.084) 31.774 22.591 ( -11.422 3.049 -21.553) 24.582 ======================= Grid point 390 (78/189) ======================= q-point: (-0.50 0.20 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( -18.329 -16.895 0.158) 24.928 2.822 ( 18.329 -16.895 0.158) 24.928 4.049 ( -17.514 7.047 7.892) 20.462 4.049 ( 17.514 7.047 7.892) 20.462 5.527 ( -5.387 -5.702 26.326) 27.469 5.527 ( 5.387 -5.702 26.326) 27.469 6.994 ( -13.059 20.612 -2.659) 24.545 6.994 ( 13.059 20.612 -2.659) 24.545 9.438 ( -26.988 0.622 -16.623) 31.703 9.438 ( 26.988 0.622 -16.623) 31.703 12.680 ( -9.542 -3.878 17.872) 20.628 12.680 ( 9.542 -3.878 17.872) 20.628 14.307 ( -6.655 -11.156 10.367) 16.620 14.307 ( 6.655 -11.156 10.367) 16.620 16.174 ( -28.894 -29.514 5.076) 41.614 16.174 ( 28.894 -29.514 5.076) 41.614 22.334 ( -13.146 7.818 -22.910) 27.547 22.334 ( 13.146 7.818 -22.910) 27.547 ======================= Grid point 399 (79/189) ======================= q-point: ( 0.30 0.30 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -1.219 -1.219 4.121) 4.467 3.120 ( -3.818 -3.818 8.267) 9.874 3.639 ( 0.876 0.876 -1.753) 2.146 4.709 ( -2.119 -2.119 39.943) 40.056 5.107 ( 4.268 4.268 -3.419) 6.937 5.553 ( -1.377 -1.377 35.676) 35.729 6.821 ( 15.206 15.206 -8.919) 23.281 7.667 ( 3.703 3.703 1.390) 5.418 8.492 ( 18.073 18.073 -14.323) 29.299 10.154 ( -11.866 -11.866 -14.623) 22.258 12.393 ( -2.775 -2.775 23.714) 24.036 13.296 ( -2.991 -2.991 -15.988) 16.538 13.513 ( -10.848 -10.848 42.427) 45.115 14.381 ( -4.809 -4.809 11.188) 13.093 15.301 ( 1.817 1.817 4.958) 5.584 16.808 ( -34.361 -34.361 2.791) 48.673 22.035 ( 13.163 13.163 -25.605) 31.656 22.741 ( -4.544 -4.544 -20.303) 21.295 ======================= Grid point 400 (80/189) ======================= q-point: ( 0.40 0.30 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 9.174 -14.102 2.774) 17.051 2.816 ( -19.790 -20.594 -1.163) 28.585 3.886 ( 17.267 12.927 11.934) 24.651 4.551 ( -11.835 7.282 32.918) 35.731 5.253 ( 8.158 -4.690 3.868) 10.174 5.508 ( -3.320 -4.087 27.645) 28.142 7.129 ( 14.342 18.385 -7.519) 24.500 7.617 ( -7.197 14.240 -2.965) 16.229 8.948 ( 23.912 6.436 -14.898) 28.899 9.848 ( -17.498 -6.995 -14.032) 23.494 12.427 ( 6.025 -2.224 23.618) 24.475 12.964 ( -18.388 4.052 13.178) 22.982 13.641 ( 12.913 -26.633 15.739) 33.523 14.218 ( -10.951 -13.972 10.891) 20.827 15.411 ( 8.818 -5.809 5.144) 11.746 16.149 ( -27.842 -28.746 4.778) 40.303 22.270 ( 9.854 8.573 -23.044) 26.488 22.619 ( -7.037 -0.435 -20.146) 21.344 ======================= Grid point 401 (81/189) ======================= q-point: (-0.50 0.30 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -17.603 -21.034 -0.170) 27.429 2.414 ( 17.603 -21.034 -0.170) 27.429 4.249 ( -16.635 11.447 21.716) 29.654 4.249 ( 16.635 11.447 21.716) 29.654 5.408 ( -6.292 -5.896 16.390) 18.520 5.408 ( 6.292 -5.896 16.390) 18.520 7.409 ( -12.198 18.364 -5.748) 22.783 7.409 ( 12.198 18.364 -5.748) 22.783 9.434 ( -22.098 -1.113 -14.480) 26.443 9.434 ( 22.098 -1.113 -14.480) 26.443 12.631 ( -13.268 -0.110 20.329) 24.275 12.631 ( 13.268 -0.110 20.329) 24.275 13.941 ( -14.902 -23.655 11.601) 30.269 13.941 ( 14.902 -23.655 11.601) 30.269 15.679 ( -17.368 -16.606 5.478) 24.646 15.679 ( 17.368 -16.606 5.478) 24.646 22.457 ( -8.360 3.910 -21.033) 22.969 22.457 ( 8.360 3.910 -21.033) 22.969 ======================= Grid point 411 (82/189) ======================= q-point: ( 0.40 0.40 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -3.560 -3.560 5.135) 7.191 2.367 ( -20.909 -20.909 -0.167) 29.570 4.193 ( 15.404 15.404 23.450) 32.007 4.630 ( -1.257 -1.257 48.051) 48.084 5.202 ( 0.779 0.779 -10.428) 10.486 5.408 ( -5.549 -5.549 16.485) 18.258 7.478 ( 14.754 14.754 -8.487) 22.525 7.794 ( 2.297 2.297 -6.066) 6.881 9.132 ( 11.337 11.337 -13.379) 20.882 9.658 ( -11.200 -11.200 -11.825) 19.766 12.469 ( 6.572 6.572 24.275) 25.993 13.107 ( -8.069 -8.069 45.238) 46.656 13.110 ( -4.902 -4.902 -13.386) 15.074 13.835 ( -21.407 -21.407 11.653) 32.439 15.376 ( 1.625 1.625 4.848) 5.365 15.689 ( -15.577 -15.577 5.474) 22.700 22.410 ( 5.286 5.286 -20.779) 22.083 22.580 ( -3.013 -3.013 -19.192) 19.659 ======================= Grid point 412 (83/189) ======================= q-point: (-0.50 0.40 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -11.608 -15.641 3.735) 19.833 2.013 ( 11.608 -15.641 3.735) 19.833 4.485 ( -11.661 10.081 37.815) 40.836 4.485 ( 11.661 10.081 37.815) 40.836 5.284 ( -5.944 -5.670 0.762) 8.250 5.284 ( 5.944 -5.670 0.762) 8.250 7.724 ( -8.342 11.186 -8.143) 16.156 7.724 ( 8.342 11.186 -8.143) 16.156 9.397 ( -13.327 -2.020 -11.594) 17.780 9.397 ( 13.327 -2.020 -11.594) 17.780 12.701 ( -15.593 7.316 22.094) 28.014 12.701 ( 15.593 7.316 22.094) 28.014 13.407 ( -18.260 -25.273 12.503) 33.593 13.407 ( 18.260 -25.273 12.503) 33.593 15.465 ( -6.979 -5.344 5.178) 10.202 15.465 ( 6.979 -5.344 5.178) 10.202 22.505 ( -4.048 1.007 -19.330) 19.775 22.505 ( 4.048 1.007 -19.330) 19.775 ======================= Grid point 428 (84/189) ======================= q-point: (-0.50 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 0.000 0.000 6.259) 6.259 1.838 ( 0.000 0.000 6.259) 6.259 4.606 ( -0.000 -0.000 50.737) 50.737 4.606 ( -0.000 -0.000 50.737) 50.737 5.212 ( 0.000 0.000 -12.281) 12.281 5.212 ( 0.000 0.000 -12.281) 12.281 7.845 ( 0.000 0.000 -9.169) 9.169 7.845 ( 0.000 0.000 -9.169) 9.169 9.372 ( -0.000 -0.000 -10.033) 10.033 9.372 ( 0.000 0.000 -10.033) 10.033 12.921 ( -0.000 -0.000 47.647) 47.647 12.921 ( 0.000 0.000 47.647) 47.647 12.990 ( -0.000 -0.000 -12.264) 12.264 12.990 ( 0.000 0.000 -12.264) 12.264 15.414 ( 0.000 0.000 5.002) 5.002 15.414 ( 0.000 0.000 5.002) 5.002 22.513 ( 0.000 0.000 -18.641) 18.641 22.513 ( 0.000 0.000 -18.641) 18.641 ======================= Grid point 484 (85/189) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 0.000 0.000 13.726) 13.726 1.926 ( 0.000 0.000 13.726) 13.726 4.915 ( 0.000 0.000 31.775) 31.775 5.175 ( -0.000 0.000 53.646) 53.646 5.570 ( -0.000 -0.000 -19.770) 19.770 5.570 ( 0.000 0.000 -19.770) 19.770 5.659 ( -0.000 0.000 43.551) 43.551 7.665 ( -0.000 0.000 20.658) 20.658 7.665 ( 0.000 0.000 20.658) 20.658 10.632 ( -0.000 -0.000 -24.011) 24.011 12.787 ( 0.000 0.000 -14.170) 14.170 12.787 ( 0.000 0.000 -14.170) 14.170 14.848 ( 0.000 0.000 38.013) 38.013 15.277 ( -0.000 -0.000 5.161) 5.161 15.277 ( 0.000 0.000 5.161) 5.161 18.525 ( 0.000 0.000 -12.115) 12.115 20.066 ( 0.000 0.000 -1.389) 1.389 22.806 ( 0.000 0.000 -25.519) 25.519 ======================= Grid point 485 (86/189) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 5.898 0.000 12.321) 13.660 2.047 ( 11.093 0.000 10.856) 15.521 4.903 ( -3.236 0.000 26.327) 26.525 5.218 ( 6.093 0.000 40.087) 40.547 5.235 ( -19.460 0.000 3.189) 19.720 5.633 ( 5.741 0.000 -5.202) 7.748 5.929 ( 13.332 0.000 20.850) 24.748 7.613 ( -5.151 0.000 18.902) 19.591 7.708 ( 4.357 0.000 19.002) 19.495 10.573 ( -5.802 0.000 -24.109) 24.797 12.802 ( 1.314 0.000 -13.191) 13.256 12.829 ( 3.548 0.000 -13.542) 13.999 14.853 ( 0.410 0.000 36.502) 36.504 15.155 ( -10.062 0.000 10.211) 14.336 15.316 ( 4.340 0.000 5.865) 7.297 18.565 ( 1.799 0.000 -12.615) 12.742 20.120 ( 5.875 0.000 -5.111) 7.787 22.752 ( -5.191 0.000 -25.412) 25.937 ======================= Grid point 486 (87/189) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 11.738 0.000 8.508) 14.497 2.353 ( 17.467 0.000 4.776) 18.108 4.744 ( -11.604 0.000 10.669) 15.764 4.805 ( -21.677 0.000 0.579) 21.684 5.442 ( 14.178 0.000 23.757) 27.666 5.797 ( 9.838 0.000 16.690) 19.374 6.176 ( 10.416 0.000 23.987) 26.151 7.447 ( -10.719 0.000 14.815) 18.286 7.858 ( 10.352 0.000 13.333) 16.880 10.385 ( -12.453 0.000 -24.431) 27.422 12.832 ( 1.254 0.000 -10.372) 10.448 12.904 ( 2.894 0.000 -11.550) 11.907 14.861 ( 0.205 0.000 32.430) 32.431 14.942 ( -8.849 0.000 17.447) 19.563 15.491 ( 13.265 0.000 7.261) 15.123 18.506 ( -8.698 0.000 -9.547) 12.915 20.334 ( 14.611 0.000 -14.205) 20.378 22.592 ( -10.167 0.000 -25.169) 27.145 ======================= Grid point 487 (88/189) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 17.186 0.000 3.743) 17.589 2.744 ( 19.697 0.000 -0.699) 19.709 4.342 ( -22.619 0.000 -3.299) 22.858 4.443 ( -16.835 0.000 -2.153) 16.972 5.760 ( 15.865 0.000 12.278) 20.061 6.031 ( 12.195 0.000 30.600) 32.941 6.356 ( 6.645 0.000 28.188) 28.960 7.175 ( -15.172 0.000 10.515) 18.460 8.144 ( 17.111 0.000 3.810) 17.530 10.053 ( -19.372 0.000 -24.215) 31.010 12.849 ( 0.414 0.000 -6.903) 6.916 12.930 ( -0.384 0.000 -8.695) 8.703 14.817 ( -3.245 0.000 20.451) 20.707 14.859 ( -0.433 0.000 28.107) 28.110 15.881 ( 23.920 0.000 7.079) 24.946 18.202 ( -19.948 0.000 -4.752) 20.507 20.701 ( 19.943 0.000 -21.196) 29.103 22.332 ( -14.670 0.000 -24.953) 28.945 ======================= Grid point 488 (89/189) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 20.693 0.000 0.608) 20.702 3.152 ( 18.804 0.000 -2.263) 18.940 3.877 ( -21.479 0.000 -8.343) 23.043 4.063 ( -19.206 0.000 -9.566) 21.456 6.096 ( 16.406 0.000 8.476) 18.466 6.272 ( 10.269 0.000 33.624) 35.157 6.443 ( 1.423 0.000 31.894) 31.926 6.833 ( -17.283 0.000 7.399) 18.801 8.562 ( 22.716 0.000 -7.008) 23.772 9.593 ( -24.315 0.000 -21.844) 32.685 12.854 ( 0.288 0.000 -4.789) 4.798 12.902 ( -1.852 0.000 -6.181) 6.452 14.792 ( 0.392 0.000 21.282) 21.286 14.842 ( -1.124 0.000 24.799) 24.825 16.453 ( 30.192 0.000 5.088) 30.618 17.705 ( -27.181 0.000 -0.912) 27.197 21.137 ( 21.465 0.000 -24.015) 32.210 21.987 ( -18.345 0.000 -24.858) 30.895 ======================= Grid point 489 (90/189) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( -15.617 0.000 3.709) 16.051 3.289 ( 15.617 0.000 3.709) 16.051 3.687 ( -13.262 0.000 -16.399) 21.090 3.687 ( 13.262 0.000 -16.399) 21.090 6.396 ( -7.627 0.000 28.851) 29.842 6.396 ( 7.627 0.000 28.851) 29.842 6.483 ( -14.481 0.000 11.681) 18.605 6.483 ( 14.481 0.000 11.681) 18.605 9.069 ( -25.479 0.000 -16.105) 30.142 9.069 ( 25.479 0.000 -16.105) 30.142 12.868 ( -1.178 0.000 -4.714) 4.859 12.868 ( 1.178 0.000 -4.714) 4.859 14.815 ( -1.432 0.000 22.514) 22.559 14.815 ( 1.432 0.000 22.514) 22.559 17.096 ( -30.817 0.000 2.296) 30.903 17.096 ( 30.817 0.000 2.296) 30.903 21.579 ( -20.750 0.000 -24.747) 32.295 21.579 ( 20.750 0.000 -24.747) 32.295 ======================= Grid point 496 (91/189) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 2.530 2.530 10.107) 10.722 2.196 ( 11.516 11.516 10.101) 19.164 4.927 ( -16.619 -16.619 -0.735) 23.515 4.946 ( 1.331 1.331 23.089) 23.166 5.350 ( 3.447 3.447 47.868) 48.116 5.697 ( 6.090 6.090 -15.513) 17.743 6.023 ( 7.817 7.817 26.738) 28.933 7.647 ( 0.054 0.054 16.964) 16.964 7.679 ( 0.492 0.492 17.253) 17.267 10.518 ( -5.362 -5.362 -24.157) 25.319 12.797 ( -0.282 -0.282 -11.749) 11.755 12.874 ( 3.704 3.704 -13.324) 14.316 14.856 ( 0.132 0.132 34.181) 34.182 15.080 ( -8.162 -8.162 16.882) 20.451 15.290 ( 0.644 0.644 5.038) 5.119 18.555 ( -2.542 -2.542 -11.743) 12.281 20.209 ( 8.735 8.735 -9.269) 15.445 22.707 ( -4.291 -4.291 -25.240) 25.959 ======================= Grid point 497 (92/189) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 9.090 -3.217 6.226) 11.478 2.494 ( 16.767 11.049 6.429) 21.084 4.519 ( -21.056 -16.853 -6.085) 27.648 4.900 ( -7.882 6.129 12.918) 16.327 5.488 ( 10.852 1.870 36.492) 38.118 5.864 ( 9.486 7.007 -0.066) 11.793 6.204 ( 8.786 2.563 29.478) 30.866 7.519 ( -9.372 6.916 12.626) 17.177 7.830 ( 11.213 -2.864 11.389) 16.237 10.343 ( -11.646 -4.101 -24.389) 27.336 12.789 ( -0.505 -3.052 -8.593) 9.133 12.955 ( 3.283 3.751 -11.498) 12.532 14.833 ( -4.213 -4.860 22.193) 23.106 14.905 ( -4.641 -1.808 30.981) 31.379 15.396 ( 9.867 -6.552 6.493) 13.507 18.396 ( -13.377 -11.033 -7.982) 19.089 20.479 ( 16.539 13.075 -17.463) 27.376 22.573 ( -8.631 -1.914 -24.839) 26.365 ======================= Grid point 498 (93/189) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 14.818 -8.254 1.458) 17.025 2.877 ( 19.661 10.434 2.642) 22.414 4.071 ( -21.730 -17.540 -9.518) 29.504 4.641 ( -16.163 11.006 3.301) 19.832 5.764 ( 14.640 -1.881 25.548) 29.505 6.079 ( 10.819 6.293 15.188) 19.680 6.365 ( 6.313 0.649 28.858) 29.548 7.276 ( -13.743 9.275 8.226) 18.509 8.135 ( 18.085 -0.828 1.990) 18.213 10.030 ( -18.407 -2.298 -24.188) 30.482 12.782 ( 0.051 -4.675 -5.209) 6.999 12.984 ( -0.735 3.565 -8.027) 8.814 14.743 ( -2.190 -7.092 21.464) 22.711 14.868 ( -1.151 0.347 28.734) 28.760 15.710 ( 20.261 -13.812 7.197) 25.555 18.009 ( -23.130 -17.948 -3.759) 29.517 20.862 ( 19.624 13.992 -22.586) 33.030 22.350 ( -12.789 1.305 -24.462) 27.634 ======================= Grid point 499 (94/189) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 18.633 -12.172 -2.452) 22.391 3.275 ( 15.039 7.508 3.982) 17.275 3.651 ( -15.159 -13.607 -15.146) 25.384 4.257 ( -20.250 12.188 -3.352) 23.871 6.065 ( 13.590 -4.813 23.899) 27.910 6.281 ( 6.956 1.843 25.537) 26.532 6.471 ( 5.081 3.793 21.505) 22.420 6.966 ( -15.521 11.570 5.586) 20.149 8.569 ( 23.183 0.650 -8.328) 24.642 9.590 ( -23.489 -0.470 -22.048) 32.219 12.799 ( 1.756 -3.821 -3.232) 5.304 12.933 ( -3.620 1.846 -4.684) 6.201 14.743 ( 1.654 -5.015 21.680) 22.314 14.837 ( -1.900 -0.838 24.897) 24.983 16.219 ( 27.948 -20.177 5.682) 34.935 17.462 ( -28.853 -22.160 -0.180) 36.381 21.275 ( 19.905 11.987 -24.219) 33.562 22.046 ( -16.306 4.909 -24.316) 29.686 ======================= Grid point 500 (95/189) ======================= q-point: (-0.50 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( -19.401 -14.028 -2.935) 24.121 3.114 ( 19.401 -14.028 -2.935) 24.121 3.823 ( -20.543 10.679 -8.129) 24.539 3.823 ( 20.543 10.679 -8.129) 24.539 6.285 ( -6.299 -6.528 30.229) 31.561 6.285 ( 6.299 -6.528 30.229) 31.561 6.660 ( -12.991 12.405 7.711) 19.547 6.660 ( 12.991 12.405 7.711) 19.547 9.078 ( -25.170 0.733 -16.791) 30.266 9.078 ( 25.170 0.733 -16.791) 30.266 12.855 ( -3.494 -1.117 -3.047) 4.769 12.855 ( 3.494 -1.117 -3.047) 4.769 14.790 ( -2.488 -2.655 22.581) 22.872 14.790 ( 2.488 -2.655 22.581) 22.872 16.837 ( -30.646 -23.119 2.999) 38.506 16.837 ( 30.646 -23.119 2.999) 38.506 21.679 ( -18.744 8.625 -24.384) 31.942 21.679 ( 18.744 8.625 -24.384) 31.942 ======================= Grid point 508 (96/189) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 1.727 1.727 4.003) 4.689 2.776 ( 15.815 15.815 6.117) 23.187 4.113 ( -21.245 -21.245 -10.483) 31.822 5.001 ( 0.960 0.960 6.122) 6.270 5.509 ( 2.453 2.453 42.624) 42.765 6.071 ( 11.751 11.751 -9.320) 19.053 6.274 ( 3.863 3.863 36.816) 37.219 7.691 ( 0.012 0.012 9.052) 9.052 7.777 ( 7.244 7.244 4.319) 11.118 10.206 ( -9.310 -9.310 -24.447) 27.766 12.723 ( -2.901 -2.901 -4.656) 6.206 13.033 ( 3.160 3.160 -10.329) 11.254 14.650 ( -9.892 -9.892 24.517) 28.227 14.891 ( -0.637 -0.637 33.723) 33.735 15.328 ( 1.090 1.090 4.375) 4.638 18.044 ( -22.311 -22.311 -4.816) 31.917 20.821 ( 18.462 18.462 -22.286) 34.327 22.504 ( -4.879 -4.879 -24.069) 25.038 ======================= Grid point 509 (97/189) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 8.357 -7.006 1.094) 10.960 3.138 ( 18.147 14.108 5.598) 23.657 3.669 ( -20.280 -19.997 -13.298) 31.433 4.871 ( -12.690 10.607 2.068) 16.668 5.656 ( 10.902 -7.351 36.444) 38.743 6.276 ( 4.425 8.308 19.745) 21.874 6.392 ( 10.190 4.618 12.246) 16.587 7.523 ( -11.199 12.829 3.560) 17.398 8.119 ( 20.489 0.203 -3.362) 20.764 9.948 ( -15.604 -5.903 -24.303) 29.478 12.686 ( -0.266 -3.989 -0.756) 4.069 13.056 ( -1.536 3.038 -6.828) 7.630 14.515 ( -2.069 -14.045 26.993) 30.499 14.860 ( -2.424 -1.461 28.768) 28.907 15.449 ( 10.548 -8.715 4.996) 14.566 17.500 ( -29.182 -29.667 -1.597) 41.644 21.205 ( 17.996 17.426 -24.221) 34.845 22.365 ( -8.533 -0.306 -23.312) 24.827 ======================= Grid point 510 (98/189) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 804 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 14.268 -14.097 -2.339) 20.194 3.166 ( -18.472 -17.908 -3.942) 26.028 3.635 ( 19.854 12.464 -5.169) 24.006 4.526 ( -19.535 13.664 -0.308) 23.842 5.907 ( 12.249 -9.538 32.505) 36.022 6.271 ( -3.704 -3.482 34.227) 34.602 6.659 ( 14.053 13.566 -0.907) 19.554 7.258 ( -13.907 15.287 0.503) 20.673 8.587 ( 23.908 1.174 -12.003) 26.778 9.564 ( -21.062 -2.373 -22.763) 31.103 12.722 ( 3.711 -3.124 1.250) 5.010 12.971 ( -6.120 1.733 -1.926) 6.645 14.556 ( 4.989 -13.653 25.057) 28.968 14.789 ( -4.420 -4.374 25.261) 26.015 15.765 ( 19.719 -19.786 5.170) 28.409 16.868 ( -30.712 -32.534 1.409) 44.762 21.561 ( 16.207 13.964 -23.996) 32.148 22.152 ( -11.854 4.460 -22.979) 26.238 ======================= Grid point 511 (99/189) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( -18.222 -18.179 -5.063) 26.233 2.771 ( 18.222 -18.179 -5.063) 26.233 4.087 ( -22.139 14.440 -2.307) 26.533 4.087 ( 22.139 14.440 -2.307) 26.533 6.135 ( -9.137 -8.147 33.003) 35.200 6.135 ( 9.137 -8.147 33.003) 35.200 6.959 ( -14.598 15.772 -0.741) 21.503 6.959 ( 14.598 15.772 -0.741) 21.503 9.090 ( -23.996 0.254 -18.757) 30.458 9.090 ( 23.996 0.254 -18.757) 30.458 12.832 ( -6.510 -0.807 0.960) 6.630 12.832 ( 6.510 -0.807 0.960) 6.630 14.679 ( -6.032 -8.994 23.978) 26.311 14.679 ( 6.032 -8.994 23.978) 26.311 16.258 ( -27.227 -29.096 3.858) 40.035 16.258 ( 27.227 -29.096 3.858) 40.035 21.879 ( -14.315 9.327 -23.276) 28.874 21.879 ( 14.315 9.327 -23.276) 28.874 ======================= Grid point 520 (100/189) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -1.247 -1.247 1.489) 2.308 3.168 ( -18.832 -18.832 -4.080) 26.943 3.552 ( 16.531 16.531 -3.535) 23.644 5.010 ( -0.495 -0.495 -6.534) 6.571 5.545 ( 0.002 0.002 42.750) 42.750 6.281 ( -4.003 -4.003 37.317) 37.744 6.649 ( 15.542 15.542 -8.328) 23.504 7.680 ( -0.469 -0.469 -0.210) 0.696 8.243 ( 13.881 13.881 -11.294) 22.648 9.772 ( -11.282 -11.282 -24.494) 29.233 12.639 ( -0.148 -0.148 3.865) 3.871 13.087 ( -0.845 -0.845 -5.077) 5.216 14.248 ( -9.092 -9.092 32.487) 34.939 14.790 ( -5.547 -5.547 27.575) 28.669 15.377 ( 1.326 1.326 3.055) 3.585 16.840 ( -32.310 -32.310 0.726) 45.699 21.544 ( 14.809 14.809 -24.027) 31.874 22.324 ( -3.787 -3.787 -22.096) 22.736 ======================= Grid point 521 (101/189) ======================= q-point: ( 0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 7.109 -11.107 0.466) 13.196 2.750 ( -19.467 -20.551 -5.354) 28.809 3.967 ( 21.496 18.239 -0.843) 28.204 4.811 ( -16.181 12.923 -3.289) 20.968 5.691 ( 11.455 -10.515 36.708) 39.866 6.152 ( -8.323 -7.734 35.488) 37.262 6.976 ( 15.565 15.933 -8.000) 23.667 7.546 ( -10.485 10.932 -4.310) 15.749 8.634 ( 21.436 4.135 -17.219) 27.805 9.477 ( -16.914 -6.214 -23.882) 29.918 12.689 ( 4.957 0.327 6.025) 7.809 13.002 ( -7.048 0.960 -0.114) 7.114 14.200 ( 4.490 -18.221 31.891) 37.003 14.625 ( -10.289 -12.032 27.014) 31.311 15.486 ( 9.016 -6.984 2.858) 11.757 16.215 ( -26.702 -28.053 2.349) 38.801 21.819 ( 11.706 10.495 -22.717) 27.627 22.210 ( -7.050 0.911 -21.380) 22.531 ======================= Grid point 522 (102/189) ======================= q-point: (-0.50 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -14.733 -17.761 -2.339) 23.194 2.389 ( 14.733 -17.761 -2.339) 23.194 4.415 ( -21.006 16.707 -1.267) 26.870 4.415 ( 21.006 16.707 -1.267) 26.870 5.941 ( -11.625 -10.483 34.245) 37.653 5.941 ( 11.625 -10.483 34.245) 37.653 7.286 ( -14.031 14.954 -6.726) 21.581 7.286 ( 14.031 14.954 -6.726) 21.581 9.081 ( -20.806 -1.200 -21.565) 29.989 9.081 ( 20.806 -1.200 -21.565) 29.989 12.832 ( -8.270 0.950 4.742) 9.580 12.832 ( 8.270 0.950 4.742) 9.580 14.385 ( -11.672 -18.876 28.647) 36.237 14.385 ( 11.672 -18.876 28.647) 36.237 15.756 ( -17.282 -17.381 2.884) 24.680 15.756 ( 17.282 -17.381 2.884) 24.680 22.037 ( -9.425 5.694 -21.592) 24.237 22.037 ( 9.425 5.694 -21.592) 24.237 ======================= Grid point 532 (103/189) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -2.568 -2.568 2.911) 4.654 2.350 ( -17.181 -17.181 -1.752) 24.361 4.367 ( 19.722 19.722 -1.397) 27.926 4.974 ( -0.971 -0.971 -12.383) 12.459 5.549 ( 0.269 0.269 45.027) 45.029 5.955 ( -11.044 -11.044 35.237) 38.543 7.295 ( 14.267 14.267 -10.091) 22.559 7.660 ( -0.385 -0.385 -7.501) 7.521 8.788 ( 10.657 10.657 -21.974) 26.646 9.301 ( -10.687 -10.687 -24.675) 28.935 12.742 ( 4.713 4.713 7.973) 10.392 12.986 ( -3.195 -3.195 0.697) 4.572 13.921 ( -6.154 -6.154 37.406) 38.405 14.300 ( -17.670 -17.670 30.585) 39.495 15.437 ( 1.407 1.407 1.692) 2.612 15.758 ( -15.780 -15.780 2.052) 22.411 21.998 ( 6.971 6.971 -21.039) 23.234 22.192 ( -2.410 -2.410 -20.175) 20.460 ======================= Grid point 533 (104/189) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -8.745 -11.715 2.061) 14.764 2.072 ( 8.745 -11.715 2.061) 14.764 4.756 ( -16.699 15.140 -5.336) 23.163 4.756 ( 16.699 15.140 -5.336) 23.163 5.709 ( -11.785 -11.186 37.965) 41.296 5.709 ( 11.785 -11.186 37.965) 41.296 7.548 ( -9.536 9.506 -9.656) 16.569 7.548 ( 9.536 9.506 -9.656) 16.569 9.046 ( -13.194 -1.781 -24.297) 27.706 9.046 ( 13.194 -1.781 -24.297) 27.706 12.870 ( -6.910 2.429 5.224) 8.997 12.870 ( 6.910 2.429 5.224) 8.997 13.980 ( -10.920 -17.110 35.269) 40.693 13.980 ( 10.920 -17.110 35.269) 40.693 15.528 ( -7.288 -5.888 1.604) 9.506 15.528 ( 7.288 -5.888 1.604) 9.506 22.117 ( -4.662 2.230 -20.002) 20.659 22.117 ( 4.662 2.230 -20.002) 20.659 ======================= Grid point 549 (105/189) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 0.000 0.000 4.329) 4.329 1.943 ( 0.000 0.000 4.329) 4.329 4.950 ( 0.000 0.000 -13.848) 13.848 4.950 ( 0.000 0.000 -13.848) 13.848 5.558 ( -0.000 -0.000 46.054) 46.054 5.558 ( 0.000 0.000 46.054) 46.054 7.652 ( 0.000 0.000 -10.339) 10.339 7.652 ( 0.000 0.000 -10.339) 10.339 9.024 ( -0.000 -0.000 -25.536) 25.536 9.024 ( 0.000 0.000 -25.536) 25.536 12.904 ( 0.000 0.000 3.342) 3.342 12.904 ( 0.000 0.000 3.342) 3.342 13.784 ( -0.000 -0.000 39.780) 39.780 13.784 ( 0.000 0.000 39.780) 39.780 15.471 ( 0.000 0.000 1.143) 1.143 15.471 ( 0.000 0.000 1.143) 1.143 22.139 ( 0.000 0.000 -19.347) 19.347 22.139 ( 0.000 0.000 -19.347) 19.347 ======================= Grid point 605 (106/189) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 0.000 0.000 10.933) 10.933 2.164 ( 0.000 0.000 10.933) 10.933 5.167 ( 0.000 0.000 -21.012) 21.012 5.167 ( 0.000 0.000 -21.012) 21.012 5.593 ( 0.000 0.000 37.274) 37.274 6.128 ( 0.000 0.000 43.589) 43.589 6.445 ( -0.000 -0.000 36.320) 36.320 8.014 ( -0.000 0.000 14.578) 14.578 8.014 ( 0.000 0.000 14.578) 14.578 10.108 ( 0.000 0.000 -29.559) 29.559 12.577 ( 0.000 0.000 -7.147) 7.147 12.577 ( 0.000 0.000 -7.147) 7.147 15.360 ( 0.000 0.000 3.378) 3.378 15.360 ( -0.000 -0.000 3.378) 3.378 15.557 ( 0.000 0.000 34.202) 34.202 18.269 ( 0.000 0.000 -14.198) 14.198 20.064 ( 0.000 0.000 1.699) 1.699 22.281 ( 0.000 0.000 -27.863) 27.863 ======================= Grid point 606 (107/189) ======================= q-point: ( 0.10 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 3.526 0.000 9.773) 10.389 2.236 ( 6.778 0.000 8.778) 11.090 5.010 ( -14.016 0.000 -17.904) 22.737 5.031 ( -11.929 0.000 -15.697) 19.715 5.639 ( 4.079 0.000 30.696) 30.966 6.229 ( 8.896 0.000 40.757) 41.717 6.544 ( 8.463 0.000 33.611) 34.660 7.936 ( -7.471 0.000 13.706) 15.610 8.040 ( 2.461 0.000 14.285) 14.496 10.045 ( -6.111 0.000 -29.768) 30.389 12.596 ( 1.656 0.000 -7.549) 7.729 12.625 ( 4.082 0.000 -7.172) 8.252 15.314 ( -3.880 0.000 6.257) 7.362 15.371 ( 1.031 0.000 6.743) 6.821 15.580 ( 2.609 0.000 30.455) 30.567 18.298 ( 1.844 0.000 -14.742) 14.857 20.069 ( 0.995 0.000 0.067) 0.997 22.231 ( -4.866 0.000 -27.621) 28.046 ======================= Grid point 607 (108/189) ======================= q-point: ( 0.20 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 7.328 0.000 6.257) 9.635 2.432 ( 11.684 0.000 3.520) 12.203 4.637 ( -20.824 0.000 -14.106) 25.152 4.713 ( -17.962 0.000 -11.932) 21.565 5.757 ( 7.417 0.000 20.724) 22.011 6.459 ( 12.396 0.000 36.880) 38.908 6.749 ( 10.334 0.000 30.792) 32.480 7.711 ( -13.921 0.000 11.592) 18.116 8.120 ( 5.335 0.000 12.577) 13.662 9.854 ( -12.203 0.000 -29.512) 31.935 12.638 ( 2.178 0.000 -8.356) 8.635 12.715 ( 3.796 0.000 -7.397) 8.314 15.229 ( -3.611 0.000 11.815) 12.355 15.389 ( 0.164 0.000 16.881) 16.882 15.706 ( 10.695 0.000 18.885) 21.703 18.285 ( -4.481 0.000 -13.078) 13.825 20.141 ( 6.701 0.000 -5.520) 8.682 22.080 ( -9.639 0.000 -26.956) 28.628 ======================= Grid point 608 (109/189) ======================= q-point: ( 0.30 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 12.094 0.000 0.665) 12.112 2.710 ( 14.799 0.000 -2.725) 15.048 4.175 ( -23.119 0.000 -11.841) 25.974 4.305 ( -20.836 0.000 -11.147) 23.631 5.950 ( 11.170 0.000 11.935) 16.346 6.719 ( 12.123 0.000 33.887) 35.991 6.944 ( 7.837 0.000 29.878) 30.888 7.373 ( -18.044 0.000 8.997) 20.163 8.266 ( 8.833 0.000 7.930) 11.870 9.547 ( -16.924 0.000 -26.815) 31.709 12.678 ( 1.568 0.000 -8.829) 8.967 12.761 ( 0.590 0.000 -7.723) 7.746 15.182 ( -0.751 0.000 16.184) 16.201 15.369 ( -1.959 0.000 22.235) 22.321 16.043 ( 21.335 0.000 10.463) 23.763 18.081 ( -15.178 0.000 -7.868) 17.096 20.362 ( 14.333 0.000 -13.208) 19.490 21.833 ( -14.047 0.000 -25.961) 29.517 ======================= Grid point 609 (110/189) ======================= q-point: ( 0.40 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( 17.099 0.000 -5.760) 18.043 3.041 ( 16.910 0.000 -9.122) 19.214 3.694 ( -22.644 0.000 -8.989) 24.363 3.866 ( -21.043 0.000 -10.295) 23.426 6.223 ( 15.030 0.000 6.478) 16.366 6.941 ( 8.794 0.000 31.696) 32.893 6.959 ( -17.290 0.000 8.875) 19.434 7.078 ( 0.726 0.000 27.430) 27.440 8.491 ( 12.899 0.000 -0.228) 12.901 9.172 ( -18.536 0.000 -20.300) 27.490 12.703 ( 0.966 0.000 -8.717) 8.771 12.751 ( -1.226 0.000 -7.994) 8.088 15.196 ( 1.857 0.000 18.825) 18.916 15.315 ( -3.044 0.000 22.186) 22.394 16.558 ( 27.287 0.000 5.893) 27.916 17.673 ( -23.347 0.000 -2.524) 23.483 20.712 ( 18.698 0.000 -19.034) 26.682 21.502 ( -17.561 0.000 -24.586) 30.213 ======================= Grid point 610 (111/189) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( -17.772 0.000 -14.844) 23.156 3.203 ( 17.772 0.000 -14.844) 23.156 3.455 ( -16.307 0.000 -4.112) 16.818 3.455 ( 16.307 0.000 -4.112) 16.818 6.570 ( -18.201 0.000 4.991) 18.873 6.570 ( 18.201 0.000 4.991) 18.873 7.069 ( -3.209 0.000 30.434) 30.603 7.069 ( 3.209 0.000 30.434) 30.603 8.801 ( -16.726 0.000 -10.588) 19.795 8.801 ( 16.726 0.000 -10.588) 19.795 12.724 ( -1.145 0.000 -8.333) 8.411 12.724 ( 1.145 0.000 -8.333) 8.411 15.249 ( -3.088 0.000 20.692) 20.921 15.249 ( 3.088 0.000 20.692) 20.921 17.137 ( -27.561 0.000 1.896) 27.626 17.137 ( 27.561 0.000 1.896) 27.626 21.114 ( -19.423 0.000 -22.508) 29.730 21.114 ( 19.423 0.000 -22.508) 29.730 ======================= Grid point 617 (112/189) ======================= q-point: ( 0.10 0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 0.134 0.134 8.792) 8.794 2.363 ( 8.882 8.882 7.164) 14.460 4.704 ( -18.194 -18.194 -16.672) 30.660 5.124 ( -2.041 -2.041 -11.996) 12.339 5.698 ( 5.119 5.119 22.995) 24.108 6.224 ( 2.018 2.018 40.335) 40.436 6.657 ( 8.776 8.776 33.419) 35.649 7.963 ( -2.050 -2.050 14.598) 14.883 7.967 ( -2.277 -2.277 11.779) 12.212 9.987 ( -5.669 -5.669 -30.022) 31.074 12.587 ( 0.074 0.074 -8.982) 8.983 12.689 ( 4.890 4.890 -5.563) 8.875 15.273 ( -3.841 -3.841 10.369) 11.705 15.373 ( 0.617 0.617 3.542) 3.648 15.575 ( 0.204 0.204 31.775) 31.777 18.299 ( -0.868 -0.868 -14.408) 14.460 20.096 ( 3.072 3.072 -2.236) 4.886 22.191 ( -3.836 -3.836 -27.290) 27.824 ======================= Grid point 618 (113/189) ======================= q-point: ( 0.20 0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 4.857 -4.630 5.596) 8.737 2.587 ( 12.562 10.789 3.100) 16.847 4.290 ( -21.208 -19.879 -14.996) 32.708 4.948 ( -13.985 8.635 -8.581) 18.541 5.828 ( 7.367 6.705 15.169) 18.147 6.360 ( 10.443 -6.461 35.443) 37.510 6.847 ( 8.722 6.846 32.854) 34.675 7.750 ( -13.221 3.802 10.372) 17.229 8.055 ( 6.020 -6.076 11.057) 13.979 9.808 ( -11.492 -4.505 -29.964) 32.407 12.599 ( 0.949 -1.971 -9.527) 9.775 12.797 ( 4.635 5.831 -4.613) 8.761 15.181 ( -4.108 -4.496 14.182) 15.434 15.391 ( 0.349 0.227 11.456) 11.463 15.632 ( 6.699 -5.774 23.561) 25.166 18.207 ( -9.024 -8.169 -11.390) 16.670 20.223 ( 9.523 7.947 -8.581) 15.082 22.069 ( -7.934 -1.168 -26.432) 27.622 ======================= Grid point 619 (114/189) ======================= q-point: ( 0.30 0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 9.824 -8.788 0.385) 13.187 2.882 ( 15.744 12.063 -2.337) 19.972 3.839 ( -21.745 -19.502 -12.626) 31.821 4.584 ( -20.118 13.971 -8.212) 25.834 6.015 ( 10.806 6.150 9.262) 15.504 6.610 ( 12.561 -8.152 31.420) 34.806 6.995 ( 4.814 2.787 31.563) 32.049 7.433 ( -16.615 5.569 7.334) 18.997 8.219 ( 9.766 -4.412 5.910) 12.238 9.516 ( -16.228 -3.075 -27.681) 32.234 12.626 ( 1.759 -2.532 -8.918) 9.436 12.855 ( 0.617 6.433 -4.568) 7.914 15.129 ( -0.612 -5.042 17.238) 17.970 15.370 ( -2.284 -0.030 20.459) 20.587 15.887 ( 17.627 -13.211 12.224) 25.193 17.913 ( -18.875 -15.828 -6.260) 25.416 20.488 ( 15.475 11.344 -15.343) 24.568 21.861 ( -12.079 2.297 -25.296) 28.126 ======================= Grid point 620 (115/189) ======================= q-point: ( 0.40 0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 14.564 -12.403 -5.531) 19.913 3.221 ( 12.696 8.510 -13.819) 20.605 3.418 ( -14.438 -12.826 -3.420) 19.612 4.139 ( -22.146 15.624 -8.067) 28.278 6.279 ( 14.531 5.165 5.170) 16.266 6.839 ( 6.537 -6.520 28.343) 29.809 6.982 ( -7.806 -0.095 17.237) 18.922 7.143 ( -6.826 5.388 19.055) 20.946 8.463 ( 13.689 -2.687 -2.515) 14.176 9.153 ( -18.165 -1.968 -21.756) 28.411 12.675 ( 2.994 -0.824 -7.597) 8.207 12.826 ( -3.011 5.320 -5.089) 7.954 15.153 ( 2.598 -4.159 19.078) 19.698 15.305 ( -3.693 -1.065 21.588) 21.928 16.339 ( 25.081 -19.177 6.893) 32.316 17.448 ( -25.211 -20.639 -1.418) 32.612 20.842 ( 18.081 11.376 -19.776) 29.110 21.571 ( -15.638 5.900 -23.988) 29.236 ======================= Grid point 621 (116/189) ======================= q-point: (-0.50 0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( -17.973 -15.376 -11.190) 26.166 2.969 ( 17.973 -15.376 -11.190) 26.166 3.684 ( -21.132 15.008 -5.884) 26.579 3.684 ( 21.132 15.008 -5.884) 26.579 6.611 ( -16.930 3.470 5.340) 18.088 6.611 ( 16.930 3.470 5.340) 18.088 7.045 ( -5.705 -1.916 27.818) 28.462 7.045 ( 5.705 -1.916 27.818) 28.462 8.783 ( -16.943 -1.745 -12.631) 21.205 8.783 ( 16.943 -1.745 -12.631) 21.205 12.749 ( -3.924 2.385 -6.158) 7.681 12.749 ( 3.924 2.385 -6.158) 7.681 15.224 ( -3.933 -2.555 20.497) 21.026 15.224 ( 3.933 -2.555 20.497) 21.026 16.894 ( -27.410 -21.835 2.817) 35.157 16.894 ( 27.410 -21.835 2.817) 35.157 21.220 ( -17.870 9.157 -22.332) 30.032 21.220 ( 17.870 9.157 -22.332) 30.032 ======================= Grid point 629 (117/189) ======================= q-point: ( 0.20 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -0.534 -0.534 4.153) 4.221 2.844 ( 13.876 13.876 0.651) 19.635 3.860 ( -21.111 -21.111 -13.768) 32.877 5.007 ( -3.415 -3.415 -6.425) 8.037 6.014 ( 9.957 9.957 4.913) 14.914 6.285 ( 1.123 1.123 35.976) 36.011 6.973 ( 4.595 4.595 33.561) 34.184 7.833 ( -3.986 -3.986 5.155) 7.639 7.911 ( 0.619 0.619 8.670) 8.714 9.662 ( -9.564 -9.564 -30.637) 33.489 12.576 ( -0.076 -0.076 -8.675) 8.675 12.921 ( 5.427 5.427 -1.504) 7.820 15.060 ( -6.156 -6.156 17.676) 19.703 15.403 ( 0.681 0.681 3.362) 3.497 15.530 ( -2.652 -2.652 30.471) 30.701 17.926 ( -18.709 -18.709 -7.364) 27.465 20.460 ( 14.202 14.202 -14.460) 24.749 22.020 ( -3.828 -3.828 -25.192) 25.767 ======================= Grid point 630 (118/189) ======================= q-point: ( 0.30 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 4.914 -6.576 0.933) 8.262 3.153 ( 14.133 12.315 -6.790) 19.937 3.436 ( -17.662 -17.378 -6.986) 25.744 4.814 ( -14.413 7.351 -6.825) 17.560 6.196 ( 8.425 10.689 7.214) 15.404 6.445 ( 12.577 -6.355 26.798) 30.278 7.020 ( -0.437 -0.589 31.971) 31.979 7.583 ( -14.369 7.867 2.638) 16.593 8.097 ( 12.041 -6.440 0.655) 13.671 9.412 ( -14.283 -7.083 -29.710) 33.718 12.602 ( 2.642 0.357 -5.995) 6.561 12.992 ( 0.845 6.242 0.251) 6.304 14.975 ( -1.242 -9.448 20.021) 22.173 15.368 ( -4.016 0.010 17.286) 17.746 15.595 ( 9.021 -12.807 14.189) 21.136 17.455 ( -25.818 -27.075 -3.090) 37.539 20.784 ( 16.357 15.868 -18.634) 29.438 21.902 ( -7.622 1.066 -23.802) 25.016 ======================= Grid point 631 (119/189) ======================= q-point: ( 0.40 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 10.552 -11.936 -3.476) 16.307 2.989 ( -18.032 -18.160 -12.817) 28.622 3.577 ( 19.442 15.642 -1.173) 24.981 4.446 ( -20.101 13.432 -6.576) 25.055 6.407 ( 11.928 5.329 9.844) 16.358 6.717 ( 11.510 -3.274 21.061) 24.223 6.947 ( -5.865 -3.488 24.382) 25.319 7.286 ( -13.515 8.064 4.442) 16.353 8.383 ( 15.300 -4.718 -8.613) 18.180 9.083 ( -17.009 -4.996 -25.554) 31.101 12.688 ( 5.563 2.149 -2.960) 6.658 12.949 ( -4.689 6.198 0.555) 7.791 15.013 ( 4.449 -9.673 20.701) 23.278 15.263 ( -5.849 -3.309 21.060) 22.106 15.881 ( 18.168 -21.798 7.356) 29.314 16.889 ( -27.732 -30.942 0.757) 41.558 21.122 ( 15.923 14.168 -20.639) 29.669 21.704 ( -11.344 5.937 -22.609) 25.983 ======================= Grid point 632 (120/189) ======================= q-point: (-0.50 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -15.192 -15.914 -8.004) 23.412 2.639 ( 15.192 -15.914 -8.004) 23.412 4.008 ( -21.417 15.809 -4.949) 27.076 4.008 ( 21.417 15.809 -4.949) 27.076 6.671 ( -12.315 0.581 15.142) 19.526 6.671 ( 12.315 0.581 15.142) 19.526 7.029 ( -11.424 2.011 13.092) 17.491 7.029 ( 11.424 2.011 13.092) 17.491 8.723 ( -17.154 -4.104 -18.064) 25.247 8.723 ( 17.154 -4.104 -18.064) 25.247 12.822 ( -6.868 4.515 -0.589) 8.240 12.822 ( 6.868 4.515 -0.589) 8.240 15.132 ( -6.435 -6.736 20.934) 22.913 15.132 ( 6.435 -6.736 20.934) 22.913 16.334 ( -24.925 -29.037 4.113) 38.488 16.334 ( 24.925 -29.037 4.113) 38.488 21.437 ( -14.181 10.481 -21.667) 27.936 21.437 ( 14.181 10.481 -21.667) 27.936 ======================= Grid point 641 (121/189) ======================= q-point: ( 0.30 0.30 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( -1.636 -1.636 0.747) 2.431 2.984 ( -18.549 -18.549 -12.889) 29.227 3.537 ( 17.259 17.259 1.007) 24.429 4.860 ( -3.367 -3.367 -8.345) 9.608 6.323 ( 0.867 0.867 36.029) 36.049 6.508 ( 13.438 13.438 -5.898) 19.898 6.965 ( -4.786 -4.786 31.669) 32.385 7.657 ( -4.186 -4.186 -2.184) 6.309 8.053 ( 5.595 5.595 -7.921) 11.196 9.218 ( -11.553 -11.553 -31.144) 35.170 12.647 ( 4.020 4.020 -1.183) 5.807 13.087 ( 2.205 2.205 4.328) 5.335 14.790 ( -6.437 -6.437 23.245) 24.964 15.337 ( -7.002 -7.002 26.639) 28.420 15.426 ( 0.502 0.502 2.044) 2.164 16.845 ( -30.169 -30.169 -0.107) 42.665 21.109 ( 14.935 14.935 -20.237) 29.251 21.888 ( -2.597 -2.597 -22.216) 22.518 ======================= Grid point 642 (122/189) ======================= q-point: ( 0.40 0.30 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 5.028 -8.435 -0.969) 9.867 2.616 ( -16.239 -17.130 -8.025) 24.931 3.925 ( 19.536 17.424 -2.406) 26.287 4.676 ( -13.684 8.025 -8.007) 17.770 6.407 ( 7.345 -3.757 32.865) 33.885 6.783 ( 1.267 3.171 13.972) 14.384 6.859 ( 5.592 0.474 10.583) 11.979 7.453 ( -13.031 6.863 -4.799) 15.490 8.288 ( 14.610 -3.517 -17.536) 23.094 8.940 ( -14.921 -8.752 -29.967) 34.601 12.765 ( 7.193 5.223 3.310) 9.486 13.065 ( -4.322 4.406 6.471) 8.943 14.760 ( 3.767 -13.196 24.640) 28.204 15.144 ( -10.452 -9.035 23.991) 27.684 15.537 ( 9.036 -10.027 2.924) 13.811 16.253 ( -25.703 -28.131 1.812) 38.148 21.394 ( 12.397 11.577 -20.474) 26.587 21.793 ( -6.485 2.355 -21.022) 22.125 ======================= Grid point 643 (123/189) ======================= q-point: (-0.50 0.30 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -11.465 -13.792 -4.083) 18.394 2.325 ( 11.465 -13.792 -4.083) 18.394 4.329 ( -18.801 14.694 -5.466) 24.480 4.329 ( 18.801 14.694 -5.466) 24.480 6.601 ( -10.459 -6.354 30.227) 32.610 6.601 ( 10.459 -6.354 30.227) 32.610 7.156 ( -15.108 9.167 -5.478) 18.501 7.156 ( 15.108 9.167 -5.478) 18.501 8.613 ( -16.124 -6.346 -25.297) 30.662 8.613 ( 16.124 -6.346 -25.297) 30.662 12.929 ( -7.948 5.524 6.096) 11.439 12.929 ( 7.948 5.524 6.096) 11.439 14.920 ( -10.396 -13.910 24.367) 29.922 14.920 ( 10.396 -13.910 24.367) 29.922 15.806 ( -17.102 -19.577 2.501) 26.115 15.806 ( 17.102 -19.577 2.501) 26.115 21.624 ( -9.671 7.163 -20.487) 23.760 21.624 ( 9.671 7.163 -20.487) 23.760 ======================= Grid point 653 (124/189) ======================= q-point: ( 0.40 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -1.771 -1.771 0.480) 2.550 2.296 ( -13.172 -13.172 -3.686) 18.989 4.286 ( 16.777 16.777 -4.756) 24.198 4.746 ( -1.980 -1.980 -10.068) 10.450 6.363 ( 0.963 0.963 37.748) 37.773 6.644 ( -9.303 -9.303 33.249) 35.758 7.087 ( 13.530 13.530 -11.134) 22.137 7.509 ( -2.668 -2.668 -7.821) 8.683 8.293 ( 4.971 4.971 -27.653) 28.533 8.725 ( -11.634 -11.634 -32.841) 36.732 12.896 ( 6.967 6.967 8.688) 13.136 13.108 ( -0.720 -0.720 10.583) 10.632 14.557 ( -4.351 -4.351 27.643) 28.320 14.881 ( -14.912 -14.912 27.141) 34.372 15.452 ( 0.688 0.688 -0.052) 0.974 15.783 ( -16.658 -16.658 0.772) 23.571 21.598 ( 8.035 8.035 -19.719) 22.759 21.800 ( -1.602 -1.602 -19.756) 19.886 ======================= Grid point 654 (125/189) ======================= q-point: (-0.50 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -6.394 -8.352 -0.446) 10.528 2.089 ( 6.394 -8.352 -0.446) 10.528 4.594 ( -11.981 9.913 -8.262) 17.609 4.594 ( 11.981 9.913 -8.262) 17.609 6.459 ( -7.657 -6.190 36.099) 37.418 6.459 ( 7.657 -6.190 36.099) 37.418 7.353 ( -11.170 8.398 -10.237) 17.324 7.353 ( 11.170 8.398 -10.237) 17.324 8.477 ( -11.475 -6.019 -32.634) 35.113 8.477 ( 11.475 -6.019 -32.634) 35.113 13.035 ( -5.786 4.182 11.430) 13.477 13.035 ( 5.786 4.182 11.430) 13.477 14.611 ( -9.087 -13.195 28.267) 32.492 14.611 ( 9.087 -13.195 28.267) 32.492 15.539 ( -7.615 -7.141 -0.200) 10.441 15.539 ( 7.615 -7.141 -0.200) 10.441 21.731 ( -4.890 3.272 -19.296) 20.173 21.731 ( 4.890 3.272 -19.296) 20.173 ======================= Grid point 670 (126/189) ======================= q-point: (-0.50 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.000 0.000 1.122) 1.122 1.999 ( 0.000 0.000 1.122) 1.122 4.704 ( 0.000 0.000 -10.339) 10.339 4.704 ( 0.000 0.000 -10.339) 10.339 6.387 ( -0.000 -0.000 38.405) 38.405 6.387 ( 0.000 0.000 38.405) 38.405 7.451 ( 0.000 0.000 -9.966) 9.966 7.451 ( 0.000 0.000 -9.966) 9.966 8.405 ( -0.000 -0.000 -36.575) 36.575 8.405 ( 0.000 0.000 -36.575) 36.575 13.082 ( 0.000 0.000 13.471) 13.471 13.082 ( 0.000 0.000 13.471) 13.471 14.461 ( -0.000 -0.000 29.572) 29.572 14.461 ( 0.000 0.000 29.572) 29.572 15.469 ( 0.000 0.000 -1.117) 1.117 15.469 ( 0.000 0.000 -1.117) 1.117 21.765 ( 0.000 0.000 -18.792) 18.792 21.765 ( 0.000 0.000 -18.792) 18.792 ======================= Grid point 726 (127/189) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 0.000 0.000 9.249) 9.249 2.361 ( 0.000 0.000 9.249) 9.249 4.770 ( 0.000 0.000 -18.928) 18.928 4.770 ( -0.000 -0.000 -18.928) 18.928 6.358 ( 0.000 0.000 40.715) 40.715 6.865 ( -0.000 -0.000 31.416) 31.416 7.056 ( 0.000 0.000 25.740) 25.740 8.228 ( 0.000 0.000 7.503) 7.503 8.228 ( 0.000 0.000 7.503) 7.503 9.481 ( 0.000 0.000 -34.518) 34.518 12.502 ( -0.000 -0.000 -1.071) 1.071 12.502 ( 0.000 0.000 -1.071) 1.071 15.410 ( 0.000 0.000 1.837) 1.837 15.410 ( 0.000 0.000 1.837) 1.837 16.181 ( 0.000 0.000 29.649) 29.649 17.966 ( 0.000 0.000 -16.858) 16.858 20.150 ( 0.000 0.000 7.493) 7.493 21.730 ( -0.000 -0.000 -28.215) 28.215 ======================= Grid point 727 (128/189) ======================= q-point: ( 0.10 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 1.496 0.000 8.278) 8.412 2.396 ( 3.363 0.000 7.615) 8.325 4.650 ( -11.106 0.000 -17.722) 20.914 4.674 ( -9.025 0.000 -18.242) 20.352 6.324 ( -3.018 0.000 37.562) 37.683 6.932 ( 6.168 0.000 30.349) 30.970 7.127 ( 6.346 0.000 24.988) 25.781 8.139 ( -8.522 0.000 7.068) 11.072 8.255 ( 2.519 0.000 7.859) 8.253 9.419 ( -5.737 0.000 -33.909) 34.391 12.509 ( 0.646 0.000 -1.649) 1.771 12.542 ( 3.402 0.000 -1.747) 3.825 15.407 ( -0.180 0.000 3.432) 3.437 15.441 ( 3.203 0.000 2.216) 3.895 16.179 ( -0.058 0.000 29.189) 29.189 17.985 ( 1.385 0.000 -17.380) 17.435 20.134 ( -1.301 0.000 6.765) 6.889 21.685 ( -4.352 0.000 -27.917) 28.255 ======================= Grid point 728 (129/189) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 3.090 0.000 5.220) 6.066 2.496 ( 6.108 0.000 3.098) 6.849 4.339 ( -17.984 0.000 -15.055) 23.453 4.414 ( -15.467 0.000 -16.371) 22.522 6.256 ( -2.810 0.000 28.831) 28.968 7.100 ( 9.449 0.000 27.981) 29.534 7.293 ( 8.929 0.000 23.658) 25.287 7.880 ( -16.182 0.000 5.045) 16.951 8.327 ( 4.231 0.000 8.380) 9.388 9.257 ( -9.396 0.000 -30.530) 31.944 12.525 ( 0.841 0.000 -3.124) 3.235 12.613 ( 2.718 0.000 -3.374) 4.332 15.411 ( 0.779 0.000 7.108) 7.151 15.549 ( 6.886 0.000 3.621) 7.780 16.193 ( 2.235 0.000 26.967) 27.059 17.992 ( -1.615 0.000 -16.947) 17.024 20.121 ( 0.857 0.000 3.557) 3.658 21.549 ( -8.645 0.000 -27.002) 28.353 ======================= Grid point 729 (130/189) ======================= q-point: ( 0.30 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 5.779 0.000 -0.328) 5.789 2.645 ( 8.065 0.000 -3.667) 8.859 3.937 ( -19.903 0.000 -11.456) 22.965 4.054 ( -18.456 0.000 -13.309) 22.754 6.237 ( 1.739 0.000 17.142) 17.230 7.303 ( 9.608 0.000 25.396) 27.153 7.458 ( -1.786 0.000 17.160) 17.253 7.495 ( -12.065 0.000 6.788) 13.843 8.425 ( 5.118 0.000 7.733) 9.273 9.048 ( -10.261 0.000 -22.722) 24.932 12.542 ( 0.719 0.000 -4.742) 4.797 12.639 ( -0.236 0.000 -4.896) 4.901 15.445 ( 2.500 0.000 10.910) 11.193 15.675 ( 3.495 0.000 8.953) 9.611 16.329 ( 12.262 0.000 18.937) 22.560 17.882 ( -9.500 0.000 -12.712) 15.869 20.198 ( 6.957 0.000 -3.299) 7.700 21.328 ( -12.506 0.000 -25.340) 28.258 ======================= Grid point 730 (131/189) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 9.307 0.000 -8.437) 12.562 2.817 ( 7.499 0.000 -12.802) 14.836 3.553 ( -15.404 0.000 -5.295) 16.289 3.678 ( -16.824 0.000 -8.515) 18.856 6.348 ( 9.188 0.000 6.480) 11.243 7.028 ( -21.575 0.000 -1.260) 21.611 7.482 ( 7.158 0.000 23.215) 24.293 7.582 ( 2.929 0.000 21.800) 21.995 8.539 ( 5.893 0.000 4.467) 7.394 8.845 ( -9.091 0.000 -12.178) 15.196 12.557 ( 0.832 0.000 -5.754) 5.814 12.614 ( -1.725 0.000 -5.729) 5.983 15.513 ( 3.950 0.000 13.710) 14.268 15.677 ( -2.504 0.000 14.344) 14.561 16.696 ( 21.621 0.000 8.645) 23.285 17.595 ( -17.792 0.000 -5.883) 18.740 20.409 ( 12.932 0.000 -11.542) 17.334 21.038 ( -15.183 0.000 -22.586) 27.215 ======================= Grid point 731 (132/189) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( -5.793 0.000 -17.788) 18.707 2.856 ( 5.793 0.000 -17.788) 18.707 3.420 ( -5.103 0.000 -1.178) 5.237 3.420 ( 5.103 0.000 -1.178) 5.237 6.621 ( -16.836 0.000 -0.036) 16.836 6.621 ( 16.836 0.000 -0.036) 16.836 7.586 ( -2.582 0.000 21.971) 22.122 7.586 ( 2.582 0.000 21.971) 22.122 8.675 ( -7.263 0.000 -2.320) 7.624 8.675 ( 7.263 0.000 -2.320) 7.624 12.580 ( -1.432 0.000 -6.011) 6.179 12.580 ( 1.432 0.000 -6.011) 6.179 15.601 ( -4.305 0.000 15.141) 15.741 15.601 ( 4.305 0.000 15.141) 15.741 17.168 ( -22.550 0.000 1.129) 22.578 17.168 ( 22.550 0.000 1.128) 22.578 20.712 ( -15.663 0.000 -18.166) 23.986 20.712 ( 15.663 0.000 -18.166) 23.986 ======================= Grid point 738 (133/189) ======================= q-point: ( 0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -1.213 -1.213 8.323) 8.498 2.483 ( 5.594 5.594 5.193) 9.463 4.368 ( -16.608 -16.608 -16.539) 28.726 4.790 ( 0.699 0.699 -18.038) 18.065 6.295 ( -2.426 -2.426 34.345) 34.516 6.904 ( -0.031 -0.031 28.889) 28.889 7.244 ( 8.625 8.625 25.652) 28.405 8.132 ( -4.457 -4.457 5.106) 8.112 8.200 ( -1.607 -1.607 9.493) 9.761 9.359 ( -5.591 -5.591 -33.626) 34.544 12.458 ( -1.777 -1.777 -4.332) 5.008 12.644 ( 6.261 6.261 0.364) 8.862 15.418 ( -0.304 -0.304 5.189) 5.206 15.429 ( 0.770 0.770 2.123) 2.386 16.171 ( -0.716 -0.716 28.777) 28.795 17.990 ( -0.070 -0.070 -17.318) 17.318 20.126 ( -0.334 -0.334 5.400) 5.421 21.653 ( -3.095 -3.095 -27.417) 27.764 ======================= Grid point 739 (134/189) ======================= q-point: ( 0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 1.118 -4.669 6.113) 7.773 2.619 ( 7.417 7.917 0.278) 10.852 3.996 ( -18.532 -18.486 -13.899) 29.637 4.681 ( -10.855 10.914 -15.718) 22.000 6.244 ( -1.856 -0.804 25.577) 25.657 6.976 ( 6.791 -7.069 26.545) 28.297 7.424 ( 7.940 7.967 25.300) 27.687 7.898 ( -15.696 1.523 4.032) 16.277 8.247 ( 3.960 -7.423 8.319) 11.832 9.200 ( -9.301 -5.362 -31.171) 32.968 12.444 ( 0.386 -3.222 -6.070) 6.883 12.763 ( 4.454 9.516 0.641) 10.527 15.394 ( -0.675 -1.580 7.913) 8.097 15.504 ( 5.640 -3.645 3.408) 7.531 16.158 ( 0.047 -3.068 27.012) 27.186 17.946 ( -5.106 -5.169 -15.439) 17.063 20.147 ( 3.111 2.986 0.863) 4.398 21.552 ( -6.697 0.015 -26.101) 26.946 ======================= Grid point 740 (135/189) ======================= q-point: ( 0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 4.183 -7.636 1.362) 8.812 2.784 ( 8.032 8.613 -7.345) 13.879 3.624 ( -16.313 -15.782 -8.603) 24.274 4.370 ( -18.126 16.171 -12.341) 27.246 6.245 ( 2.532 0.976 14.339) 14.594 7.162 ( 10.330 -9.315 24.058) 27.790 7.479 ( -15.529 0.917 7.654) 17.337 7.589 ( -0.813 5.935 17.088) 18.107 8.344 ( 5.218 -7.621 6.332) 11.198 8.991 ( -10.354 -5.383 -24.536) 27.170 12.473 ( 2.400 -1.928 -6.343) 7.051 12.808 ( -0.363 11.246 -0.511) 11.264 15.406 ( 1.902 -3.676 11.210) 11.950 15.628 ( 4.637 -4.373 7.008) 9.473 16.218 ( 7.421 -9.351 20.679) 23.877 17.753 ( -13.517 -12.590 -10.428) 21.213 20.274 ( 9.186 7.343 -6.220) 13.304 21.373 ( -10.501 3.726 -24.217) 26.657 ======================= Grid point 741 (136/189) ======================= q-point: ( 0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 8.207 -9.970 -5.380) 13.990 2.884 ( -1.593 -0.916 -17.431) 17.527 3.406 ( -1.049 -1.143 0.062) 1.552 3.968 ( -19.664 17.037 -8.803) 27.467 6.368 ( 9.547 2.037 4.515) 10.755 7.046 ( -21.194 1.811 -1.441) 21.320 7.379 ( 9.615 -7.560 22.115) 25.272 7.614 ( -0.659 0.866 22.230) 22.257 8.463 ( 6.243 -7.152 1.998) 9.702 8.784 ( -9.383 -5.777 -14.893) 18.526 12.544 ( 4.375 1.739 -5.397) 7.162 12.755 ( -4.318 10.143 -2.104) 11.223 15.471 ( 4.203 -3.958 13.532) 14.712 15.649 ( -2.276 -2.745 13.131) 13.607 16.501 ( 18.867 -17.221 9.901) 27.396 17.397 ( -20.181 -18.311 -4.138) 27.563 20.517 ( 13.662 9.710 -13.078) 21.259 21.121 ( -13.599 7.072 -21.706) 26.573 ======================= Grid point 742 (137/189) ======================= q-point: (-0.50 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( -10.773 -10.608 -13.049) 19.971 2.720 ( 10.773 -10.608 -13.049) 19.971 3.591 ( -15.537 13.782 -3.831) 21.119 3.591 ( 15.537 13.782 -3.831) 21.119 6.644 ( -16.797 2.252 -1.148) 16.986 6.644 ( 16.797 2.252 -1.148) 16.986 7.545 ( -5.909 -3.860 21.789) 22.904 7.545 ( 5.909 -3.860 21.789) 22.904 8.606 ( -7.672 -6.442 -5.292) 11.330 8.606 ( 7.672 -6.442 -5.292) 11.330 12.649 ( -5.453 6.410 -3.807) 9.237 12.649 ( 5.453 6.410 -3.807) 9.237 15.569 ( -4.780 -3.145 14.597) 15.678 15.569 ( 4.780 -3.145 14.597) 15.678 16.944 ( -22.549 -20.106 2.246) 30.294 16.944 ( 22.549 -20.106 2.246) 30.294 20.820 ( -14.965 9.344 -18.179) 25.332 20.820 ( 14.965 9.344 -18.179) 25.332 ======================= Grid point 750 (138/189) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -2.532 -2.532 5.472) 6.540 2.793 ( 8.356 8.356 -5.706) 13.123 3.628 ( -16.133 -16.133 -9.040) 24.541 4.792 ( -1.038 -1.038 -13.480) 13.559 6.241 ( 0.954 0.954 16.753) 16.807 6.892 ( -0.007 -0.007 25.753) 25.753 7.555 ( 3.916 3.916 25.479) 26.074 7.887 ( -6.898 -6.898 0.205) 9.757 8.084 ( -3.493 -3.493 8.243) 9.610 9.045 ( -9.238 -9.238 -31.330) 33.945 12.424 ( 1.303 1.303 -6.445) 6.703 12.950 ( 7.559 7.559 3.637) 11.292 15.339 ( -3.511 -3.511 10.923) 11.999 15.458 ( 0.442 0.442 2.248) 2.333 16.080 ( -4.183 -4.183 25.993) 26.657 17.748 ( -14.159 -14.159 -11.155) 22.921 20.265 ( 8.464 8.464 -5.345) 13.109 21.534 ( -2.208 -2.208 -24.143) 24.344 ======================= Grid point 751 (139/189) ======================= q-point: ( 0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 0.969 -6.382 2.356) 6.872 2.898 ( -1.561 -1.107 -15.541) 15.658 3.405 ( -1.825 -1.843 0.909) 2.749 4.640 ( -12.750 8.774 -9.940) 18.394 6.295 ( 4.522 4.291 6.756) 9.193 6.986 ( 8.479 -6.706 23.944) 26.272 7.500 ( -14.318 0.832 10.085) 17.533 7.671 ( -5.269 1.018 12.265) 13.388 8.134 ( 5.166 -11.336 2.901) 12.791 8.833 ( -10.746 -9.580 -28.100) 31.573 12.495 ( 5.460 4.032 -4.374) 8.075 13.046 ( 1.133 10.764 4.465) 11.708 15.295 ( 0.110 -6.814 12.789) 14.492 15.517 ( 4.389 -5.094 3.266) 7.475 16.005 ( -2.000 -10.190 22.558) 24.834 17.370 ( -21.442 -23.393 -5.879) 32.273 20.489 ( 12.593 12.561 -11.253) 21.047 21.449 ( -6.049 2.827 -22.058) 23.046 ======================= Grid point 752 (140/189) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 804 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 5.795 -9.721 -2.530) 11.597 2.721 ( -12.072 -12.071 -13.437) 21.726 3.567 ( 14.224 13.708 -0.154) 19.755 4.307 ( -18.293 14.713 -6.961) 24.486 6.444 ( 10.061 5.567 -0.563) 11.512 7.103 ( -19.599 3.577 -1.109) 19.954 7.207 ( 11.084 -8.391 20.675) 24.914 7.588 ( -5.268 -3.466 20.585) 21.529 8.259 ( 6.792 -11.849 -3.903) 14.204 8.612 ( -10.165 -10.419 -21.166) 25.688 12.643 ( 8.480 7.551 -1.317) 11.430 12.993 ( -5.795 12.106 3.577) 13.890 15.350 ( 4.825 -7.803 13.731) 16.514 15.565 ( -1.551 -5.127 9.706) 11.086 16.076 ( 10.567 -21.307 12.667) 26.947 16.892 ( -23.749 -28.530 -0.831) 37.131 20.767 ( 13.759 13.209 -15.284) 24.442 21.282 ( -9.905 7.433 -20.066) 23.580 ======================= Grid point 753 (141/189) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( -10.415 -12.026 -7.859) 17.744 2.479 ( 10.415 -12.026 -7.859) 17.744 3.917 ( -18.493 16.560 -4.035) 25.150 3.917 ( 18.493 16.560 -4.035) 25.150 6.719 ( -16.299 5.096 -3.938) 17.525 6.719 ( 16.299 5.096 -3.938) 17.525 7.433 ( -9.592 -6.672 21.145) 24.159 7.433 ( 9.592 -6.672 21.145) 24.159 8.418 ( -8.495 -11.384 -12.407) 18.860 8.418 ( 8.495 -11.384 -12.407) 18.860 12.831 ( -9.086 10.676 1.537) 14.103 12.831 ( 9.086 10.676 1.537) 14.103 15.471 ( -6.150 -6.240 13.600) 16.178 15.471 ( 6.150 -6.240 13.600) 16.178 16.419 ( -20.810 -28.151 4.387) 35.282 16.419 ( 20.810 -28.151 4.387) 35.282 21.045 ( -12.669 11.126 -17.969) 24.641 21.045 ( 12.669 11.126 -17.969) 24.641 ======================= Grid point 762 (142/189) ======================= q-point: ( 0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -3.064 -3.064 1.251) 4.510 2.721 ( -12.622 -12.622 -12.997) 22.080 3.564 ( 13.771 13.771 1.401) 19.525 4.706 ( -2.624 -2.624 -6.950) 7.878 6.426 ( 7.878 7.878 -2.304) 11.377 6.922 ( 1.446 1.446 24.406) 24.491 7.471 ( -6.614 -6.614 18.545) 20.771 7.595 ( -6.686 -6.686 -4.096) 10.304 7.966 ( -2.887 -2.887 0.535) 4.118 8.608 ( -11.641 -11.641 -29.642) 33.907 12.631 ( 8.692 8.692 -0.101) 12.293 13.218 ( 4.925 4.925 8.009) 10.614 15.161 ( -4.507 -4.507 14.813) 16.126 15.458 ( -0.390 -0.390 1.189) 1.310 15.806 ( -8.930 -8.930 21.254) 24.723 16.831 ( -27.237 -27.237 -1.661) 38.554 20.765 ( 13.454 13.454 -14.607) 23.988 21.470 ( -1.071 -1.071 -20.065) 20.123 ======================= Grid point 763 (143/189) ======================= q-point: ( 0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 2.362 -7.266 -1.457) 7.778 2.454 ( -12.190 -12.824 -8.032) 19.431 3.893 ( 17.067 16.662 -0.642) 23.860 4.548 ( -11.828 7.842 -4.459) 14.875 6.609 ( 9.935 10.361 -6.630) 15.812 7.051 ( 10.057 -5.785 22.538) 25.349 7.188 ( -16.736 3.734 1.034) 17.179 7.475 ( -6.920 -6.799 12.221) 15.603 7.997 ( 4.935 -12.632 -10.278) 17.017 8.365 ( -11.411 -13.041 -27.141) 32.201 12.841 ( 11.102 11.039 4.381) 16.257 13.227 ( -4.124 9.464 9.143) 13.791 15.154 ( 4.093 -10.098 15.696) 19.107 15.460 ( -2.854 -4.240 6.031) 7.906 15.678 ( 0.239 -16.671 13.683) 21.568 16.287 ( -24.050 -27.868 1.472) 36.840 21.031 ( 11.827 11.636 -16.296) 23.255 21.402 ( -5.427 3.742 -18.505) 19.644 ======================= Grid point 764 (144/189) ======================= q-point: (-0.50 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -8.197 -10.723 -4.561) 14.247 2.238 ( 8.197 -10.723 -4.561) 14.247 4.247 ( -16.373 14.540 -2.373) 22.025 4.247 ( 16.373 14.540 -2.373) 22.025 6.858 ( -14.233 8.205 -5.682) 17.383 6.858 ( 14.233 8.205 -5.682) 17.383 7.284 ( -11.070 -7.076 19.229) 23.288 7.284 ( 11.070 -7.076 19.229) 23.288 8.148 ( -9.172 -14.225 -20.606) 26.667 8.148 ( 9.172 -14.225 -20.606) 26.667 13.069 ( -10.128 11.603 7.735) 17.235 13.069 ( 10.128 11.603 7.735) 17.235 15.305 ( -9.179 -9.946 14.650) 19.945 15.305 ( 9.179 -9.946 14.650) 19.945 15.867 ( -15.695 -22.842 3.978) 27.998 15.867 ( 15.695 -22.842 3.978) 27.998 21.250 ( -9.075 8.127 -17.348) 21.198 21.250 ( 9.075 8.127 -17.348) 21.198 ======================= Grid point 774 (145/189) ======================= q-point: ( 0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -2.050 -2.050 -1.984) 3.513 2.211 ( -10.141 -10.141 -4.833) 15.134 4.229 ( 15.046 15.046 -0.468) 21.283 4.615 ( -1.456 -1.456 -2.633) 3.342 6.857 ( 12.144 12.144 -12.638) 21.323 6.997 ( 1.817 1.817 25.583) 25.712 7.180 ( -6.026 -6.026 18.482) 20.352 7.363 ( -4.143 -4.143 -6.895) 9.049 7.788 ( -5.110 -5.110 -19.299) 20.608 8.088 ( -13.118 -13.118 -30.228) 35.467 13.080 ( 11.371 11.371 9.638) 18.748 13.349 ( 1.565 1.565 12.884) 13.073 15.002 ( -2.798 -2.798 17.812) 18.246 15.335 ( -13.688 -13.688 19.095) 27.191 15.440 ( -0.316 -0.316 -1.032) 1.125 15.798 ( -18.194 -18.194 0.904) 25.746 21.240 ( 8.345 8.345 -16.472) 20.263 21.433 ( -0.709 -0.709 -17.291) 17.320 ======================= Grid point 775 (146/189) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -4.677 -6.619 -3.164) 8.701 2.052 ( 4.677 -6.619 -3.164) 8.701 4.494 ( -9.815 8.638 -1.192) 13.129 4.494 ( 9.815 8.638 -1.192) 13.129 7.027 ( -6.838 5.197 11.022) 13.973 7.027 ( 6.838 5.197 11.022) 13.973 7.186 ( -12.225 0.475 2.572) 12.502 7.186 ( 12.225 0.475 2.572) 12.502 7.846 ( -9.071 -13.974 -29.109) 33.539 7.846 ( 9.071 -13.974 -29.109) 33.539 13.284 ( -7.334 8.215 12.993) 17.032 13.284 ( 7.334 8.215 12.993) 17.032 15.072 ( -9.251 -10.831 18.719) 23.522 15.072 ( 9.251 -10.831 18.719) 23.522 15.529 ( -8.290 -9.644 -0.505) 12.727 15.529 ( 8.290 -9.644 -0.505) 12.727 21.376 ( -4.718 3.994 -16.632) 17.744 21.376 ( 4.718 3.994 -16.632) 17.744 ======================= Grid point 791 (147/189) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.000 0.000 -2.902) 2.902 1.981 ( 0.000 0.000 -2.902) 2.902 4.587 ( 0.000 0.000 -0.959) 0.959 4.587 ( 0.000 0.000 -0.959) 0.959 7.042 ( -0.000 -0.000 28.132) 28.132 7.042 ( 0.000 0.000 28.132) 28.132 7.274 ( 0.000 0.000 -7.917) 7.917 7.274 ( 0.000 0.000 -7.917) 7.917 7.654 ( -0.000 -0.000 -38.595) 38.595 7.654 ( 0.000 0.000 -38.595) 38.595 13.376 ( 0.000 0.000 15.263) 15.263 13.376 ( 0.000 0.000 15.263) 15.263 14.944 ( -0.000 -0.000 19.992) 19.992 14.944 ( 0.000 0.000 19.992) 19.992 15.434 ( 0.000 0.000 -2.326) 2.326 15.434 ( 0.000 0.000 -2.326) 2.326 21.417 ( 0.000 0.000 -16.317) 16.317 21.417 ( 0.000 0.000 -16.317) 16.317 ======================= Grid point 847 (148/189) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 0.000 0.000 6.284) 6.284 2.517 ( -0.000 0.000 6.284) 6.284 4.458 ( 0.000 0.000 -12.080) 12.080 4.458 ( 0.000 0.000 -12.080) 12.080 7.169 ( -0.000 -0.000 41.962) 41.962 7.344 ( 0.000 0.000 17.359) 17.359 7.434 ( -0.000 -0.000 12.546) 12.546 8.323 ( 0.000 0.000 2.617) 2.617 8.323 ( -0.000 0.000 2.617) 2.617 8.765 ( 0.000 0.000 -38.515) 38.515 12.509 ( -0.000 -0.000 1.148) 1.148 12.509 ( 0.000 0.000 1.148) 1.148 15.434 ( 0.000 0.000 0.715) 0.715 15.434 ( 0.000 0.000 0.715) 0.715 16.721 ( 0.000 0.000 25.773) 25.773 17.608 ( -0.000 -0.000 -19.795) 19.795 20.367 ( 0.000 0.000 14.773) 14.773 21.194 ( 0.000 0.000 -26.175) 26.175 ======================= Grid point 848 (149/189) ======================= q-point: ( 0.10 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -0.021 0.000 5.725) 5.725 2.526 ( 0.847 0.000 5.245) 5.313 4.356 ( -9.459 0.000 -11.359) 14.781 4.368 ( -8.346 0.000 -11.966) 14.589 7.078 ( -8.394 0.000 39.102) 39.993 7.398 ( 4.973 0.000 17.032) 17.743 7.494 ( 5.457 0.000 12.136) 13.306 8.200 ( -11.706 0.000 -2.680) 12.009 8.358 ( 3.259 0.000 3.173) 4.548 8.753 ( -0.941 0.000 -31.814) 31.828 12.510 ( -0.010 0.000 1.117) 1.117 12.533 ( 1.893 0.000 0.189) 1.902 15.455 ( 1.976 0.000 1.580) 2.530 15.469 ( 3.526 0.000 0.757) 3.607 16.715 ( -0.459 0.000 25.830) 25.834 17.617 ( 0.665 0.000 -20.315) 20.326 20.340 ( -2.448 0.000 14.386) 14.592 21.155 ( -3.774 0.000 -25.879) 26.152 ======================= Grid point 849 (150/189) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -0.284 0.000 3.883) 3.893 2.549 ( 1.278 0.000 2.077) 2.439 4.091 ( -15.253 0.000 -9.352) 17.892 4.132 ( -13.738 0.000 -11.320) 17.801 6.852 ( -12.365 0.000 31.554) 33.890 7.534 ( 7.667 0.000 16.127) 17.857 7.639 ( 7.839 0.000 11.103) 13.592 7.855 ( -20.683 0.000 -9.940) 22.947 8.446 ( 4.869 0.000 4.073) 6.348 8.734 ( -0.847 0.000 -20.131) 20.149 12.506 ( -0.423 0.000 0.690) 0.809 12.567 ( 0.910 0.000 -1.767) 1.988 15.517 ( 4.047 0.000 3.998) 5.688 15.586 ( 7.595 0.000 0.465) 7.609 16.708 ( 0.126 0.000 25.555) 25.555 17.623 ( -0.425 0.000 -20.719) 20.723 20.279 ( -2.992 0.000 12.459) 12.813 21.039 ( -7.296 0.000 -24.796) 25.847 ======================= Grid point 850 (151/189) ======================= q-point: ( 0.30 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -0.050 0.000 0.140) 0.148 2.575 ( 1.082 0.000 -3.253) 3.428 3.759 ( -15.670 0.000 -6.063) 16.802 3.826 ( -14.982 0.000 -9.231) 17.598 6.610 ( -9.717 0.000 20.752) 22.914 7.378 ( -23.883 0.000 -12.708) 27.054 7.698 ( 7.680 0.000 14.743) 16.623 7.798 ( 6.674 0.000 10.480) 12.424 8.548 ( 4.627 0.000 4.546) 6.487 8.719 ( -0.604 0.000 -10.226) 10.243 12.494 ( -0.644 0.000 -0.391) 0.754 12.563 ( -1.227 0.000 -3.115) 3.348 15.618 ( 5.475 0.000 7.057) 8.931 15.758 ( 7.763 0.000 0.624) 7.788 16.745 ( 4.209 0.000 22.561) 22.950 17.579 ( -4.291 0.000 -18.203) 18.702 20.238 ( -0.373 0.000 7.331) 7.341 20.857 ( -9.971 0.000 -22.382) 24.502 ======================= Grid point 851 (152/189) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( 1.447 0.000 -5.859) 6.035 2.587 ( -0.132 0.000 -9.553) 9.554 3.484 ( -9.655 0.000 -1.868) 9.834 3.544 ( -11.270 0.000 -5.093) 12.368 6.490 ( -1.017 0.000 8.516) 8.577 6.910 ( -19.976 0.000 -9.992) 22.335 7.838 ( 5.471 0.000 13.040) 14.141 7.900 ( 2.926 0.000 10.391) 10.795 8.631 ( 3.234 0.000 4.045) 5.179 8.706 ( -0.773 0.000 -2.830) 2.934 12.485 ( -0.085 0.000 -1.709) 1.711 12.527 ( -1.895 0.000 -3.330) 3.831 15.735 ( 5.524 0.000 9.085) 10.633 15.861 ( 1.611 0.000 4.418) 4.703 16.908 ( 11.364 0.000 12.928) 17.213 17.432 ( -9.905 0.000 -10.863) 14.700 20.280 ( 4.598 0.000 -1.261) 4.768 20.637 ( -10.849 0.000 -17.854) 20.892 ======================= Grid point 852 (153/189) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -2.055 0.000 -11.226) 11.413 2.563 ( 2.055 0.000 -11.226) 11.413 3.398 ( -1.807 0.000 -0.901) 2.019 3.398 ( 1.807 0.000 -0.901) 2.019 6.587 ( -10.391 0.000 -2.497) 10.687 6.587 ( 10.391 0.000 -2.497) 10.687 7.914 ( -1.621 0.000 11.386) 11.501 7.914 ( 1.621 0.000 11.386) 11.501 8.681 ( -1.710 0.000 1.826) 2.502 8.681 ( 1.710 0.000 1.826) 2.502 12.494 ( -1.059 0.000 -2.763) 2.958 12.494 ( 1.059 0.000 -2.763) 2.958 15.834 ( -3.577 0.000 8.442) 9.168 15.834 ( 3.577 0.000 8.442) 9.168 17.180 ( -13.629 0.000 0.223) 13.631 17.180 ( 13.629 0.000 0.223) 13.631 20.425 ( -9.035 0.000 -10.599) 13.927 20.425 ( 9.035 0.000 -10.599) 13.927 ======================= Grid point 859 (154/189) ======================= q-point: ( 0.10 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -1.754 -1.754 6.057) 6.545 2.566 ( 2.137 2.137 3.202) 4.403 4.096 ( -14.794 -14.794 -10.404) 23.366 4.486 ( 1.243 1.243 -11.989) 12.117 6.990 ( -8.002 -8.002 35.840) 37.584 7.337 ( -1.445 -1.445 15.125) 15.262 7.634 ( 8.966 8.966 13.783) 18.727 8.152 ( -7.022 -7.022 -4.831) 11.044 8.334 ( -0.365 -0.365 4.300) 4.331 8.719 ( -2.763 -2.763 -28.898) 29.161 12.408 ( -3.877 -3.877 -1.184) 5.609 12.674 ( 7.208 7.208 1.909) 10.371 15.458 ( 0.952 0.952 0.919) 1.630 15.489 ( 1.653 1.653 2.217) 3.221 16.700 ( -1.420 -1.420 25.440) 25.520 17.622 ( 0.257 0.257 -20.179) 20.183 20.308 ( -2.759 -2.759 12.970) 13.544 21.137 ( -1.836 -1.836 -24.771) 24.907 ======================= Grid point 860 (155/189) ======================= q-point: ( 0.20 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -1.535 -3.993 4.920) 6.520 2.608 ( 1.770 3.162 -1.005) 3.760 3.779 ( -14.949 -15.204 -7.848) 22.720 4.406 ( -8.627 11.393 -11.076) 18.080 6.778 ( -11.373 -6.575 27.841) 30.785 7.376 ( 5.040 -7.804 14.071) 16.861 7.811 ( 7.331 9.125 13.715) 18.031 7.868 ( -19.073 0.871 -8.564) 20.926 8.373 ( 3.251 -6.987 4.445) 8.896 8.662 ( -2.382 -6.302 -20.939) 21.996 12.362 ( -0.545 -4.995 -2.508) 5.616 12.795 ( 3.776 12.638 1.867) 13.322 15.500 ( 2.916 -1.253 3.168) 4.484 15.554 ( 5.179 -2.795 1.817) 6.159 16.662 ( -2.008 -4.211 24.239) 24.684 17.606 ( -2.413 -2.357 -18.948) 19.246 20.250 ( -2.076 -1.851 9.077) 9.494 21.071 ( -4.721 2.386 -22.293) 22.912 ======================= Grid point 861 (156/189) ======================= q-point: ( 0.30 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -0.683 -5.801 1.901) 6.143 2.631 ( 0.086 2.501 -7.048) 7.479 3.509 ( -9.970 -9.754 -3.422) 14.361 4.152 ( -15.029 17.080 -8.870) 24.419 6.562 ( -8.312 -4.164 17.377) 19.707 7.408 ( -23.782 2.602 -10.505) 26.129 7.527 ( 8.834 -10.046 12.911) 18.592 7.926 ( 3.355 6.057 12.449) 14.245 8.446 ( 3.550 -9.424 3.748) 10.745 8.623 ( -1.508 -8.963 -11.978) 15.037 12.384 ( 2.654 -2.052 -2.821) 4.383 12.817 ( -1.674 15.417 0.915) 15.534 15.578 ( 4.603 -3.663 6.659) 8.885 15.697 ( 7.581 -5.573 0.777) 9.442 16.638 ( 0.551 -9.195 21.094) 23.017 17.501 ( -7.982 -8.287 -15.043) 18.938 20.247 ( 2.207 1.965 2.996) 4.208 20.938 ( -7.963 6.484 -19.299) 21.861 ======================= Grid point 862 (157/189) ======================= q-point: ( 0.40 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 1.797 -6.561 -3.014) 7.441 2.595 ( -3.640 -1.678 -11.156) 11.854 3.406 ( 0.673 1.556 -0.089) 1.698 3.821 ( -15.842 17.276 -5.678) 24.118 6.472 ( 0.345 -1.508 6.328) 6.514 6.934 ( -20.590 2.154 -8.877) 22.525 7.716 ( 8.709 -8.254 11.885) 16.889 7.946 ( -1.423 0.934 11.260) 11.388 8.513 ( 2.798 -10.598 2.390) 11.219 8.594 ( -1.356 -10.486 -4.727) 11.582 12.469 ( 5.436 3.568 -2.299) 6.897 12.735 ( -5.702 14.269 -0.214) 15.368 15.686 ( 5.540 -4.573 8.564) 11.178 15.812 ( 2.352 -4.713 3.724) 6.451 16.726 ( 8.575 -15.795 12.552) 21.922 17.276 ( -13.285 -14.906 -8.157) 21.569 20.347 ( 7.208 6.642 -4.208) 10.667 20.747 ( -10.162 9.062 -15.623) 20.724 ======================= Grid point 863 (158/189) ======================= q-point: (-0.50 0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -4.590 -5.555 -8.544) 11.177 2.500 ( 4.590 -5.555 -8.544) 11.177 3.533 ( -10.874 12.144 -2.018) 16.426 3.533 ( 10.874 12.144 -2.018) 16.426 6.594 ( -11.431 0.683 -3.033) 11.847 6.594 ( 11.431 0.683 -3.033) 11.847 7.870 ( -5.762 -4.192 11.170) 13.249 7.870 ( 5.762 -4.192 11.170) 13.249 8.561 ( -1.896 -11.008 -0.142) 11.171 8.561 ( 1.896 -11.008 -0.142) 11.171 12.600 ( -6.819 9.728 -1.320) 11.953 12.600 ( 6.819 9.728 -1.320) 11.953 15.790 ( -3.787 -4.213 7.873) 9.699 15.790 ( 3.787 -4.213 7.873) 9.699 16.978 ( -14.449 -18.269 1.124) 23.320 16.978 ( 14.449 -18.269 1.124) 23.320 20.532 ( -10.114 9.280 -10.687) 17.396 20.532 ( 10.114 9.280 -10.687) 17.396 ======================= Grid point 871 (159/189) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -4.012 -4.012 4.687) 7.359 2.658 ( 1.187 1.187 -6.626) 6.835 3.512 ( -9.472 -9.472 -3.218) 13.777 4.549 ( 1.583 1.583 -9.989) 10.236 6.612 ( -8.408 -8.408 19.506) 22.845 7.277 ( -1.048 -1.048 13.417) 13.498 7.823 ( -8.249 -8.249 -7.364) 13.796 7.954 ( 3.528 3.528 15.073) 15.877 8.205 ( -5.549 -5.549 3.573) 8.623 8.513 ( -7.155 -7.155 -20.364) 22.739 12.332 ( 2.041 2.041 -2.995) 4.159 13.028 ( 8.922 8.922 3.586) 13.117 15.490 ( 0.331 0.331 1.065) 1.163 15.494 ( -1.706 -1.706 5.109) 5.650 16.548 ( -6.375 -6.375 21.581) 23.389 17.490 ( -9.378 -9.378 -14.709) 19.805 20.246 ( 2.219 2.219 2.761) 4.179 21.105 ( 0.333 0.333 -18.480) 18.486 ======================= Grid point 872 (160/189) ======================= q-point: ( 0.30 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -2.567 -6.622 2.550) 7.546 2.631 ( -4.165 -3.074 -10.459) 11.670 3.424 ( 1.551 2.168 0.754) 2.770 4.464 ( -9.348 11.824 -7.168) 16.690 6.467 ( -4.738 -4.195 9.841) 11.700 7.335 ( 5.128 -7.296 10.975) 14.141 7.477 ( -20.881 3.306 -5.769) 21.914 7.971 ( -1.231 -5.054 12.454) 13.497 8.194 ( 1.722 -11.445 2.367) 11.813 8.385 ( -4.919 -12.592 -15.776) 20.776 12.436 ( 7.672 6.728 -1.761) 10.355 13.135 ( 0.879 14.138 3.886) 14.688 15.480 ( 1.505 -5.461 6.366) 8.522 15.557 ( 5.246 -6.592 1.001) 8.484 16.412 ( -6.124 -11.713 18.425) 22.676 17.217 ( -16.308 -18.600 -9.479) 26.491 20.350 ( 7.556 7.898 -3.111) 11.364 21.070 ( -3.844 5.240 -15.584) 16.885 ======================= Grid point 873 (161/189) ======================= q-point: ( 0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 1.297 -8.345 -0.966) 8.501 2.500 ( -7.617 -7.040 -8.458) 13.384 3.566 ( 11.307 12.920 0.013) 17.169 4.195 ( -15.545 17.617 -4.136) 23.856 6.446 ( 3.316 -0.447 1.129) 3.531 6.990 ( -21.478 3.031 -7.531) 22.961 7.534 ( 10.306 -8.660 10.995) 17.381 7.902 ( -5.538 -5.938 10.340) 13.147 8.226 ( 1.365 -15.964 -0.714) 16.038 8.308 ( -2.794 -15.643 -8.572) 18.055 12.634 ( 10.937 11.636 0.149) 15.970 13.066 ( -7.055 16.591 3.216) 18.313 15.555 ( 5.278 -7.809 7.470) 12.026 15.672 ( 3.989 -8.334 2.153) 9.487 16.338 ( 0.770 -19.713 12.755) 23.493 16.846 ( -18.499 -25.080 -3.911) 31.409 20.541 ( 10.286 11.200 -7.542) 16.974 20.948 ( -7.766 9.105 -13.205) 17.821 ======================= Grid point 874 (162/189) ======================= q-point: (-0.50 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -5.935 -8.510 -4.781) 11.424 2.351 ( 5.935 -8.510 -4.781) 11.424 3.858 ( -15.943 18.014 -1.910) 24.131 3.858 ( 15.943 18.014 -1.910) 24.131 6.619 ( -13.410 1.944 -4.967) 14.432 6.619 ( 13.410 1.944 -4.967) 14.432 7.745 ( -9.315 -7.654 9.960) 15.638 7.745 ( 9.315 -7.654 9.960) 15.638 8.259 ( -1.938 -17.080 -3.793) 17.603 8.259 ( 1.938 -17.080 -3.793) 17.603 12.869 ( -11.081 15.353 1.925) 19.031 12.869 ( 11.081 15.353 1.925) 19.031 15.666 ( -4.160 -7.483 6.442) 10.714 15.666 ( 4.160 -7.483 6.442) 10.714 16.496 ( -13.745 -26.221 3.130) 29.770 16.496 ( 13.745 -26.221 3.130) 29.770 20.758 ( -10.156 11.351 -10.718) 18.624 20.758 ( 10.156 11.351 -10.718) 18.624 ======================= Grid point 883 (163/189) ======================= q-point: ( 0.30 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -5.218 -5.218 1.190) 7.474 2.508 ( -8.090 -8.090 -8.074) 14.003 3.586 ( 12.382 12.382 0.809) 17.530 4.603 ( 1.003 1.003 -3.412) 3.695 6.416 ( -0.187 -0.187 0.969) 1.005 7.247 ( -1.228 -1.228 8.768) 8.938 7.495 ( -7.235 -7.235 -5.918) 11.820 7.684 ( -10.899 -10.899 5.968) 16.528 8.082 ( -3.919 -3.919 8.136) 9.845 8.133 ( -10.918 -10.918 -17.100) 23.039 12.640 ( 12.301 12.301 0.799) 17.414 13.361 ( 6.698 6.698 5.832) 11.124 15.374 ( -3.459 -3.459 7.113) 8.633 15.473 ( -1.107 -1.107 0.443) 1.626 16.167 ( -11.643 -11.643 15.361) 22.519 16.769 ( -23.283 -23.283 -4.635) 33.251 20.552 ( 10.840 10.840 -7.000) 16.852 21.134 ( 0.691 0.691 -13.286) 13.322 ======================= Grid point 884 (164/189) ======================= q-point: ( 0.40 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -0.319 -7.906 -1.186) 8.001 2.323 ( -9.106 -9.553 -4.972) 14.103 3.896 ( 16.539 17.724 0.607) 24.250 4.508 ( -9.581 11.481 -0.056) 14.954 6.474 ( 6.079 3.496 -5.975) 9.214 7.050 ( -19.652 2.573 -8.003) 21.374 7.382 ( 6.228 -5.642 7.331) 11.152 7.663 ( 0.575 -15.865 5.542) 16.815 7.914 ( -7.462 -13.819 -10.136) 18.692 7.999 ( -5.430 -12.982 0.967) 14.105 12.923 ( 14.256 15.396 3.463) 21.266 13.386 ( -4.357 13.219 6.381) 15.311 15.377 ( 3.831 -8.599 7.305) 11.916 15.502 ( 2.926 -6.848 0.480) 7.462 15.950 ( -7.886 -17.263 11.886) 22.393 16.299 ( -20.851 -26.015 -0.548) 33.345 20.777 ( 10.382 10.886 -9.136) 17.600 21.098 ( -4.102 5.000 -11.742) 13.405 ======================= Grid point 885 (165/189) ======================= q-point: (-0.50 0.30 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -5.906 -9.525 -3.137) 11.639 2.159 ( 5.906 -9.525 -3.137) 11.639 4.238 ( -15.542 17.475 0.946) 23.405 4.238 ( 15.542 17.475 0.946) 23.405 6.683 ( -14.229 4.477 -9.072) 17.459 6.683 ( 14.229 4.477 -9.072) 17.459 7.563 ( -9.087 -9.480 5.454) 14.220 7.563 ( 9.087 -9.480 5.454) 14.220 7.890 ( -4.044 -17.542 -3.601) 18.359 7.890 ( 4.044 -17.542 -3.601) 18.359 13.205 ( -12.101 16.143 5.477) 20.905 13.205 ( 12.101 16.143 5.477) 20.905 15.493 ( -5.164 -8.695 5.189) 11.366 15.493 ( 5.164 -8.695 5.189) 11.366 15.956 ( -10.174 -24.253 4.485) 26.681 15.956 ( 10.174 -24.253 4.485) 26.681 20.970 ( -7.936 8.617 -10.498) 15.730 20.970 ( 7.936 8.617 -10.498) 15.730 ======================= Grid point 895 (166/189) ======================= q-point: ( 0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -3.353 -3.353 -2.662) 5.439 2.123 ( -9.002 -9.002 -3.624) 13.236 4.261 ( 16.443 16.443 2.894) 23.433 4.639 ( 0.770 0.770 3.990) 4.137 6.597 ( 8.273 8.273 -12.913) 17.425 7.063 ( -5.544 -5.544 -13.711) 15.794 7.246 ( -4.409 -4.409 -4.768) 7.850 7.459 ( -0.385 -0.385 13.778) 13.789 7.626 ( -13.121 -13.121 -15.597) 24.240 7.767 ( -10.123 -10.123 9.292) 17.067 13.245 ( 14.881 14.881 6.517) 22.031 13.568 ( 3.207 3.207 8.571) 9.697 15.253 ( -1.859 -1.859 7.989) 8.411 15.417 ( -1.283 -1.283 -1.108) 2.126 15.624 ( -13.688 -13.688 10.497) 22.021 15.820 ( -18.940 -18.940 1.104) 26.808 20.977 ( 8.073 8.073 -9.770) 15.026 21.151 ( 0.135 0.135 -10.783) 10.784 ======================= Grid point 896 (167/189) ======================= q-point: (-0.50 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -3.987 -6.892 -3.521) 8.706 1.980 ( 3.987 -6.892 -3.521) 8.706 4.542 ( -9.739 10.818 4.895) 15.357 4.542 ( 9.739 10.818 4.895) 15.357 6.816 ( -12.683 8.324 -16.007) 22.054 6.816 ( 12.683 8.324 -16.007) 22.054 7.350 ( -10.028 -11.410 -6.820) 16.651 7.350 ( 10.028 -11.410 -6.820) 16.651 7.578 ( -7.399 -10.915 8.180) 15.518 7.578 ( 7.399 -10.915 8.179) 15.518 13.503 ( -8.853 11.496 8.583) 16.858 13.503 ( 8.853 11.496 8.583) 16.858 15.326 ( -8.016 -6.825 6.820) 12.544 15.326 ( 8.016 -6.825 6.820) 12.544 15.540 ( -7.497 -14.563 2.162) 16.521 15.540 ( 7.497 -14.563 2.162) 16.521 21.106 ( -4.293 4.393 -10.179) 11.889 21.106 ( 4.293 4.393 -10.179) 11.889 ======================= Grid point 912 (168/189) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.000 0.000 -4.101) 4.101 1.904 ( 0.000 0.000 -4.101) 4.101 4.658 ( 0.000 0.000 6.841) 6.841 4.658 ( 0.000 0.000 6.841) 6.841 6.974 ( -0.000 -0.000 -28.433) 28.433 6.974 ( 0.000 0.000 -28.433) 28.433 7.151 ( -0.000 -0.000 -4.396) 4.396 7.151 ( 0.000 0.000 -4.396) 4.396 7.468 ( 0.000 0.000 15.069) 15.069 7.468 ( 0.000 0.000 15.069) 15.069 13.633 ( 0.000 0.000 10.046) 10.046 13.633 ( 0.000 0.000 10.046) 10.046 15.243 ( -0.000 -0.000 10.468) 10.468 15.243 ( 0.000 0.000 10.468) 10.468 15.388 ( -0.000 -0.000 -2.121) 2.121 15.388 ( 0.000 0.000 -2.121) 2.121 21.152 ( 0.000 0.000 -10.032) 10.032 21.152 ( 0.000 0.000 -10.032) 10.032 ======================= Grid point 968 (169/189) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 -2.264) 2.264 7.536 ( 0.000 0.000 2.264) 2.264 7.985 ( 0.000 0.000 -41.129) 41.129 7.985 ( -0.000 -0.000 41.129) 41.129 8.346 ( 0.000 0.000 0.000) 0.000 8.346 ( -0.000 -0.000 0.000) 0.000 12.524 ( 0.000 0.000 0.000) 0.000 12.524 ( -0.000 -0.000 0.000) 0.000 15.441 ( -0.000 -0.000 0.000) 0.000 15.441 ( -0.000 -0.000 0.000) 0.000 17.193 ( 0.000 0.000 -22.671) 22.671 17.193 ( 0.000 0.000 22.671) 22.671 20.724 ( 0.000 0.000 -21.518) 21.518 20.724 ( 0.000 0.000 21.518) 21.518 ======================= Grid point 970 (170/189) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -0.388 0.000 -0.057) 0.392 2.580 ( -0.388 0.000 0.057) 0.392 4.242 ( -8.491 0.000 -0.016) 8.491 4.242 ( -8.491 0.000 0.016) 8.491 7.589 ( 4.841 0.000 -1.121) 4.969 7.589 ( 4.841 0.000 1.121) 4.969 7.819 ( -14.066 0.000 -34.067) 36.857 7.819 ( -14.066 0.000 34.067) 36.857 8.412 ( 4.851 0.000 -4.060) 6.326 8.412 ( 4.851 0.000 4.060) 6.326 12.531 ( 0.472 0.000 -0.081) 0.479 12.531 ( 0.472 0.000 0.081) 0.479 15.473 ( 3.146 0.000 -0.141) 3.149 15.473 ( 3.146 0.000 0.141) 3.149 17.192 ( -0.082 0.000 -22.905) 22.905 17.192 ( -0.082 0.000 22.905) 22.905 20.691 ( -3.169 0.000 -20.871) 21.110 20.691 ( -3.169 0.000 20.871) 21.110 ======================= Grid point 972 (171/189) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -1.259 0.000 -0.456) 1.339 2.564 ( -1.259 0.000 0.456) 1.339 4.005 ( -13.515 0.000 -0.119) 13.516 4.005 ( -13.515 0.000 0.119) 13.516 7.452 ( -20.002 0.000 -27.213) 33.773 7.452 ( -20.002 0.000 27.213) 33.773 7.722 ( 7.208 0.000 -1.136) 7.297 7.722 ( 7.208 0.000 1.136) 7.297 8.516 ( 4.916 0.000 -4.618) 6.745 8.516 ( 4.916 0.000 4.618) 6.745 12.533 ( -0.412 0.000 -0.355) 0.544 12.533 ( -0.412 0.000 0.355) 0.544 15.573 ( 6.381 0.000 -1.586) 6.575 15.573 ( 6.381 0.000 1.586) 6.575 17.189 ( -0.241 0.000 -23.041) 23.042 17.189 ( -0.241 0.000 23.041) 23.042 20.598 ( -5.515 0.000 -18.871) 19.660 20.598 ( -5.515 0.000 18.871) 19.660 ======================= Grid point 974 (172/189) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -2.341 0.000 -1.177) 2.620 2.526 ( -2.341 0.000 1.177) 2.620 3.716 ( -13.487 0.000 -0.309) 13.491 3.716 ( -13.487 0.000 0.309) 13.491 7.029 ( -19.572 0.000 -20.157) 28.096 7.029 ( -19.572 0.000 20.157) 28.096 7.871 ( 6.658 0.000 -1.095) 6.747 7.871 ( 6.658 0.000 1.095) 6.747 8.611 ( 4.117 0.000 -2.606) 4.872 8.611 ( 4.117 0.000 2.606) 4.872 12.513 ( -1.452 0.000 -0.462) 1.523 12.513 ( -1.452 0.000 0.462) 1.523 15.724 ( 7.616 0.000 -3.745) 8.487 15.724 ( 7.616 0.000 3.745) 8.487 17.184 ( -0.223 0.000 -21.027) 21.028 17.184 ( -0.223 0.000 21.027) 21.028 20.474 ( -6.078 0.000 -15.034) 16.216 20.474 ( -6.078 0.000 15.034) 16.216 ======================= Grid point 976 (173/189) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -2.219 0.000 -1.251) 2.547 2.475 ( -2.219 0.000 1.251) 2.547 3.480 ( -8.435 0.000 -0.342) 8.442 3.480 ( -8.435 0.000 0.342) 8.442 6.688 ( -12.127 0.000 -10.913) 16.314 6.688 ( -12.127 0.000 10.913) 16.314 7.984 ( 3.910 0.000 -0.742) 3.980 7.984 ( 3.910 0.000 0.742) 3.980 8.680 ( 2.362 0.000 -0.923) 2.536 8.680 ( 2.362 0.000 0.923) 2.536 12.482 ( -1.243 0.000 -0.286) 1.276 12.482 ( -1.243 0.000 0.286) 1.276 15.863 ( 5.146 0.000 -3.652) 6.310 15.863 ( 5.146 0.000 3.652) 6.310 17.181 ( -0.019 0.000 -13.552) 13.552 17.181 ( -0.019 0.000 13.552) 13.552 20.363 ( -4.096 0.000 -8.629) 9.551 20.363 ( -4.096 0.000 8.629) 9.551 ======================= Grid point 978 (174/189) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.705 ( 0.000 0.000 0.000) 0.000 8.705 ( 0.000 0.000 0.000) 0.000 12.468 ( 0.000 0.000 0.000) 0.000 12.468 ( 0.000 0.000 0.000) 0.000 15.919 ( 0.000 0.000 0.000) 0.000 15.919 ( 0.000 0.000 0.000) 0.000 17.181 ( 0.000 0.000 0.000) 0.000 17.181 ( 0.000 0.000 0.000) 0.000 20.318 ( 0.000 0.000 0.000) 0.000 20.318 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 992 (175/189) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( -1.873 -1.873 0.000) 2.649 2.599 ( 0.480 0.480 0.000) 0.679 3.990 ( -13.845 -13.845 0.000) 19.580 4.362 ( 1.341 1.341 0.000) 1.896 7.486 ( -1.968 -1.968 0.000) 2.783 7.540 ( -16.146 -16.146 -0.000) 22.834 7.771 ( 9.246 9.246 0.000) 13.076 7.902 ( -3.836 -3.836 0.000) 5.425 8.374 ( 0.184 0.184 0.000) 0.260 8.438 ( 0.413 0.413 0.000) 0.584 12.398 ( -4.760 -4.760 0.000) 6.732 12.696 ( 7.529 7.529 0.000) 10.647 15.467 ( 1.029 1.029 0.000) 1.455 15.510 ( 2.274 2.274 0.000) 3.215 17.105 ( -4.300 -4.300 0.000) 6.081 17.267 ( 2.961 2.961 -0.000) 4.187 20.550 ( -7.320 -7.320 0.000) 10.353 20.779 ( 2.409 2.409 0.000) 3.406 ======================= Grid point 994 (176/189) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( -2.499 -3.656 0.000) 4.428 2.595 ( -1.005 0.638 0.000) 1.191 3.701 ( -13.094 -13.324 0.000) 18.681 4.291 ( -7.859 11.450 0.000) 13.888 7.173 ( -18.444 -14.690 -0.000) 23.580 7.515 ( 4.520 -8.101 0.000) 9.276 7.654 ( -18.246 6.814 0.000) 19.477 7.946 ( 7.043 10.066 0.000) 12.285 8.433 ( 4.237 -8.280 0.000) 9.301 8.447 ( 0.925 -5.564 -0.000) 5.641 12.338 ( -0.954 -5.792 0.000) 5.870 12.816 ( 3.441 13.827 0.000) 14.249 15.529 ( 5.123 -2.413 0.000) 5.663 15.573 ( 3.927 -1.162 0.000) 4.096 17.015 ( -4.303 -8.866 0.000) 9.854 17.303 ( 0.154 2.729 -0.000) 2.734 20.405 ( -6.055 -7.866 -0.000) 9.927 20.785 ( -1.792 7.574 0.000) 7.783 ======================= Grid point 996 (177/189) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( -2.674 -5.036 0.000) 5.702 2.554 ( -2.929 0.042 0.000) 2.929 3.478 ( -7.656 -7.299 0.000) 10.578 4.060 ( -13.616 17.266 0.000) 21.989 6.810 ( -15.442 -10.818 0.000) 18.854 7.218 ( -22.062 8.118 0.000) 23.508 7.655 ( 8.312 -10.409 0.000) 13.320 8.046 ( 2.484 6.633 0.000) 7.083 8.484 ( 2.454 -9.511 0.000) 9.823 8.515 ( 3.258 -11.312 -0.000) 11.772 12.357 ( 2.726 -2.196 0.000) 3.500 12.828 ( -2.225 17.037 0.000) 17.182 15.671 ( 7.922 -4.709 0.000) 9.216 15.675 ( 5.712 -4.605 -0.000) 7.337 16.934 ( -3.117 -13.790 0.000) 14.137 17.264 ( -4.024 -2.348 -0.000) 4.658 20.317 ( -2.143 -3.713 -0.000) 4.287 20.708 ( -5.444 11.048 0.000) 12.317 ======================= Grid point 998 (178/189) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -1.060 -5.059 0.000) 5.168 2.480 ( -3.851 -1.402 0.000) 4.099 3.405 ( 0.883 2.227 0.000) 2.395 3.763 ( -14.010 17.189 0.000) 22.175 6.572 ( -6.636 -5.483 0.000) 8.608 6.799 ( -16.876 5.075 -0.000) 17.623 7.833 ( 8.228 -8.657 0.000) 11.943 8.053 ( -1.701 0.784 0.000) 1.873 8.536 ( 2.165 -11.402 0.000) 11.606 8.561 ( 1.198 -12.654 -0.000) 12.711 12.448 ( 5.832 4.243 0.000) 7.212 12.735 ( -6.250 15.889 0.000) 17.074 15.795 ( 5.309 -5.694 0.000) 7.785 15.821 ( 5.488 -4.693 -0.000) 7.221 16.907 ( 1.051 -18.024 0.000) 18.055 17.141 ( -7.342 -10.637 -0.000) 12.925 20.324 ( 2.812 3.247 -0.000) 4.296 20.572 ( -7.290 11.850 0.000) 13.913 ======================= Grid point 1000 (179/189) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -2.106 -3.476 0.000) 4.064 2.413 ( 2.106 -3.476 0.000) 4.064 3.513 ( -9.220 11.577 0.000) 14.800 3.513 ( 9.220 11.577 0.000) 14.800 6.559 ( -5.652 0.147 0.000) 5.653 6.559 ( 5.652 0.147 0.000) 5.653 7.978 ( -5.442 -4.565 0.000) 7.103 7.978 ( 5.442 -4.565 0.000) 7.103 8.566 ( -0.676 -12.627 0.000) 12.645 8.566 ( 0.676 -12.627 0.000) 12.645 12.589 ( -7.342 11.027 0.000) 13.247 12.589 ( 7.342 11.027 0.000) 13.247 15.868 ( -1.070 -4.803 0.000) 4.921 15.868 ( 1.070 -4.803 0.000) 4.921 16.988 ( -6.454 -17.400 0.000) 18.559 16.988 ( 6.454 -17.400 0.000) 18.559 20.424 ( -6.426 9.207 0.000) 11.228 20.424 ( 6.426 9.207 0.000) 11.228 ======================= Grid point 1016 (180/189) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -4.618 -4.618 0.000) 6.531 2.586 ( -1.630 -1.630 0.000) 2.305 3.484 ( -6.931 -6.931 0.000) 9.802 4.445 ( 2.612 2.612 0.000) 3.694 6.861 ( -14.696 -14.696 0.000) 20.784 7.409 ( -1.511 -1.511 0.000) 2.136 7.686 ( -6.207 -6.207 0.000) 8.777 8.119 ( 5.802 5.802 0.000) 8.206 8.226 ( -8.479 -8.479 0.000) 11.991 8.318 ( -5.933 -5.933 -0.000) 8.390 12.303 ( 2.292 2.292 0.000) 3.242 13.067 ( 9.376 9.376 0.000) 13.260 15.501 ( 0.298 0.298 0.000) 0.421 15.543 ( -1.070 -1.070 0.000) 1.513 16.827 ( -9.150 -9.150 0.000) 12.940 17.277 ( -5.587 -5.587 -0.000) 7.901 20.300 ( -1.818 -1.818 -0.000) 2.571 20.896 ( 2.883 2.883 0.000) 4.078 ======================= Grid point 1018 (181/189) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -4.070 -6.896 0.000) 8.008 2.524 ( -4.316 -3.021 0.000) 5.268 3.432 ( 2.109 2.985 0.000) 3.655 4.389 ( -7.665 13.351 0.000) 15.395 6.593 ( -10.246 -9.606 0.000) 14.044 7.351 ( -20.079 3.403 0.000) 20.365 7.473 ( 4.211 -5.528 0.000) 6.949 8.123 ( -5.060 -0.702 -0.000) 5.108 8.158 ( 0.505 -21.706 0.000) 21.711 8.269 ( 0.945 -9.099 0.000) 9.148 12.420 ( 8.524 7.745 0.000) 11.517 13.176 ( 0.737 15.348 0.000) 15.366 15.553 ( 2.375 -6.437 0.000) 6.861 15.555 ( 4.915 -5.508 -0.000) 7.382 16.639 ( -8.631 -14.252 0.000) 16.662 17.078 ( -12.872 -14.857 -0.000) 19.658 20.332 ( 4.584 4.841 -0.000) 6.667 20.902 ( -2.259 7.161 0.000) 7.509 ======================= Grid point 1020 (182/189) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -0.629 -7.986 0.000) 8.011 2.414 ( -5.909 -5.028 0.000) 7.758 3.567 ( 10.472 12.822 0.000) 16.555 4.153 ( -14.165 19.266 0.000) 23.912 6.468 ( -1.122 -4.246 0.000) 4.392 6.895 ( -20.427 4.026 0.000) 20.820 7.637 ( 9.534 -9.862 0.000) 13.717 7.995 ( -6.898 -7.225 0.000) 9.990 8.190 ( 2.023 -21.610 0.000) 21.705 8.272 ( -1.047 -12.120 0.000) 12.165 12.638 ( 11.878 13.159 0.000) 17.727 13.100 ( -7.541 18.221 0.000) 19.720 15.638 ( 5.295 -8.935 0.000) 10.386 15.679 ( 5.719 -8.418 -0.000) 10.177 16.495 ( -4.086 -20.434 0.000) 20.839 16.780 ( -14.656 -22.471 -0.000) 26.828 20.470 ( 8.172 9.745 -0.000) 12.718 20.809 ( -6.400 10.240 0.000) 12.075 ======================= Grid point 1022 (183/189) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -4.062 -7.094 0.000) 8.175 2.303 ( 4.062 -7.094 0.000) 8.175 3.840 ( -15.019 18.896 0.000) 24.138 3.840 ( 15.019 18.896 0.000) 24.138 6.565 ( -10.576 0.468 0.000) 10.586 6.565 ( 10.576 0.468 0.000) 10.586 7.833 ( -8.763 -9.612 0.000) 13.007 7.833 ( 8.763 -9.612 0.000) 13.007 8.235 ( -2.216 -17.604 0.000) 17.743 8.235 ( 2.216 -17.604 0.000) 17.743 12.891 ( -11.835 17.071 0.000) 20.772 12.891 ( 11.835 17.071 0.000) 20.772 15.728 ( -1.824 -8.389 0.000) 8.585 15.728 ( 1.824 -8.389 0.000) 8.585 16.528 ( -7.877 -25.115 0.000) 26.322 16.528 ( 7.877 -25.115 0.000) 26.322 20.650 ( -8.589 11.383 0.000) 14.260 20.650 ( 8.589 11.383 0.000) 14.260 ======================= Grid point 1040 (184/189) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -6.349 -6.349 0.000) 8.979 2.426 ( -6.305 -6.305 0.000) 8.916 3.594 ( 12.112 12.112 0.000) 17.129 4.571 ( 3.280 3.280 0.000) 4.639 6.434 ( -5.035 -5.035 0.000) 7.120 7.318 ( -5.201 -5.201 0.000) 7.356 7.418 ( -6.303 -6.303 0.000) 8.914 7.748 ( -10.436 -10.436 -0.000) 14.759 7.970 ( -10.517 -10.517 -0.000) 14.874 8.172 ( -3.505 -3.505 0.000) 4.957 12.650 ( 13.647 13.647 0.000) 19.300 13.422 ( 7.315 7.315 0.000) 10.345 15.443 ( -3.168 -3.168 0.000) 4.480 15.477 ( -1.391 -1.391 0.000) 1.968 16.348 ( -13.706 -13.706 0.000) 19.384 16.696 ( -20.559 -20.559 -0.000) 29.075 20.487 ( 9.226 9.226 -0.000) 13.047 20.995 ( 1.740 1.740 0.000) 2.461 ======================= Grid point 1042 (185/189) ======================= q-point: ( 0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -1.491 -8.591 0.000) 8.720 2.273 ( -7.980 -8.348 0.000) 11.548 3.904 ( 16.855 18.681 0.000) 25.161 4.514 ( -8.380 14.222 0.000) 16.507 6.409 ( 3.180 -0.969 0.000) 3.324 6.958 ( -21.613 1.666 0.000) 21.677 7.422 ( 5.495 -11.750 0.000) 12.971 7.756 ( 5.571 -16.661 0.000) 17.568 7.759 ( -9.522 -13.764 -0.000) 16.737 8.063 ( -6.907 -8.928 0.000) 11.288 12.959 ( 15.425 16.981 0.000) 22.940 13.452 ( -4.459 14.585 0.000) 15.251 15.448 ( 3.562 -8.586 0.000) 9.296 15.504 ( 3.432 -7.445 0.000) 8.197 16.086 ( -10.490 -18.601 0.000) 21.355 16.279 ( -18.249 -24.184 0.000) 30.297 20.687 ( 9.474 10.313 0.000) 14.004 20.977 ( -3.365 5.635 0.000) 6.564 ======================= Grid point 1044 (186/189) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -5.146 -9.409 0.000) 10.725 2.127 ( 5.146 -9.409 0.000) 10.725 4.254 ( -15.717 19.716 0.000) 25.214 4.254 ( 15.717 19.716 0.000) 25.214 6.582 ( -13.549 1.327 0.000) 13.613 6.582 ( 13.549 1.327 0.000) 13.613 7.573 ( -8.350 -14.968 0.000) 17.139 7.573 ( 8.350 -14.968 0.000) 17.139 7.902 ( -7.961 -13.276 0.000) 15.480 7.902 ( 7.961 -13.276 0.000) 15.480 13.262 ( -12.837 17.792 0.000) 21.939 13.262 ( 12.837 17.792 0.000) 21.939 15.538 ( -2.537 -9.222 0.000) 9.564 15.538 ( 2.537 -9.222 0.000) 9.564 16.006 ( -5.514 -23.905 0.000) 24.533 16.006 ( 5.514 -23.905 0.000) 24.533 20.864 ( -7.256 8.760 0.000) 11.374 20.864 ( 7.256 8.760 0.000) 11.374 ======================= Grid point 1064 (187/189) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 251 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -4.135 -4.135 0.000) 5.848 2.085 ( -8.922 -8.922 0.000) 12.617 4.298 ( 18.109 18.109 0.000) 25.610 4.696 ( 2.463 2.463 0.000) 3.483 6.446 ( 4.928 4.928 0.000) 6.969 6.899 ( -10.427 -10.427 0.000) 14.746 7.195 ( -4.034 -4.034 0.000) 5.706 7.480 ( -12.338 -12.338 -0.000) 17.449 7.600 ( 0.295 0.295 0.000) 0.417 7.873 ( -9.349 -9.349 0.000) 13.221 13.312 ( 16.187 16.187 0.000) 22.892 13.656 ( 3.838 3.838 0.000) 5.427 15.327 ( -1.854 -1.854 0.000) 2.622 15.405 ( -1.713 -1.713 0.000) 2.422 15.734 ( -14.645 -14.645 0.000) 20.711 15.829 ( -18.036 -18.036 0.000) 25.506 20.878 ( 7.816 7.816 0.000) 11.053 21.041 ( 0.540 0.540 0.000) 0.764 ======================= Grid point 1066 (188/189) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -3.938 -7.447 0.000) 8.424 1.942 ( 3.938 -7.447 0.000) 8.424 4.608 ( -10.503 13.101 0.000) 16.791 4.608 ( 10.503 13.101 0.000) 16.791 6.625 ( -12.170 2.753 0.000) 12.478 6.625 ( 12.170 2.753 0.000) 12.478 7.264 ( -7.961 -13.081 0.000) 15.313 7.264 ( 7.961 -13.081 0.000) 15.313 7.692 ( -7.396 -7.011 0.000) 10.191 7.692 ( 7.396 -7.011 0.000) 10.191 13.591 ( -9.453 12.771 0.000) 15.889 13.591 ( 9.453 12.771 0.000) 15.889 15.377 ( -4.278 -5.441 0.000) 6.921 15.377 ( 4.278 -5.441 0.000) 6.921 15.577 ( -3.882 -16.455 0.000) 16.907 15.577 ( 3.882 -16.455 0.000) 16.907 21.003 ( -4.036 4.519 0.000) 6.059 21.003 ( 4.036 4.519 0.000) 6.059 ======================= Grid point 1098 (189/189) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 13.736 ( 0.000 0.000 0.000) 0.000 13.736 ( 0.000 0.000 0.000) 0.000 15.347 ( 0.000 0.000 0.000) 0.000 15.347 ( 0.000 0.000 0.000) 0.000 15.364 ( -0.000 -0.000 0.000) 0.000 15.364 ( 0.000 0.000 0.000) 0.000 21.050 ( 0.000 0.000 0.000) 0.000 21.050 ( 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 3/28800 10.0 4384.506 4384.506 10790.257 0.000 0.000 0.000 3/28800 20.0 1559.560 1559.560 1741.003 0.000 0.000 0.000 3/28800 30.0 579.284 579.284 713.119 0.000 -0.000 0.000 3/28800 40.0 341.830 341.830 429.039 0.000 -0.000 0.000 3/28800 50.0 236.878 236.878 300.889 0.000 -0.000 0.000 3/28800 60.0 177.375 177.375 230.012 0.000 -0.000 0.000 3/28800 70.0 139.720 139.720 185.120 0.000 -0.000 0.000 3/28800 80.0 114.131 114.131 154.033 0.000 -0.000 0.000 3/28800 90.0 95.776 95.776 131.167 0.000 -0.000 0.000 3/28800 100.0 82.049 82.049 113.639 0.000 -0.000 0.000 3/28800 110.0 71.448 71.448 99.811 0.000 -0.000 0.000 3/28800 120.0 63.054 63.054 88.669 0.000 -0.000 0.000 3/28800 130.0 56.275 56.275 79.543 0.000 -0.000 0.000 3/28800 140.0 50.710 50.710 71.968 0.000 -0.000 0.000 3/28800 150.0 46.079 46.079 65.606 0.000 -0.000 0.000 3/28800 160.0 42.177 42.177 60.207 0.000 -0.000 0.000 3/28800 170.0 38.854 38.854 55.583 0.000 -0.000 0.000 3/28800 180.0 35.998 35.998 51.587 0.000 -0.000 0.000 3/28800 190.0 33.521 33.521 48.108 0.000 -0.000 0.000 3/28800 200.0 31.357 31.357 45.057 0.000 -0.000 0.000 3/28800 210.0 29.451 29.451 42.362 0.000 -0.000 0.000 3/28800 220.0 27.762 27.762 39.968 0.000 -0.000 0.000 3/28800 230.0 26.256 26.256 37.829 0.000 -0.000 0.000 3/28800 240.0 24.906 24.906 35.907 0.000 -0.000 0.000 3/28800 250.0 23.689 23.689 34.172 0.000 -0.000 0.000 3/28800 260.0 22.587 22.587 32.598 0.000 -0.000 0.000 3/28800 270.0 21.584 21.584 31.165 0.000 -0.000 0.000 3/28800 280.0 20.668 20.668 29.854 0.000 -0.000 0.000 3/28800 290.0 19.829 19.829 28.651 0.000 -0.000 0.000 3/28800 300.0 19.056 19.056 27.543 0.000 -0.000 0.000 3/28800 310.0 18.343 18.343 26.520 0.000 -0.000 0.000 3/28800 320.0 17.682 17.682 25.571 0.000 -0.000 0.000 3/28800 330.0 17.069 17.069 24.690 0.000 -0.000 0.000 3/28800 340.0 16.498 16.498 23.869 0.000 -0.000 0.000 3/28800 350.0 15.965 15.965 23.102 0.000 -0.000 0.000 3/28800 360.0 15.466 15.466 22.385 0.000 -0.000 0.000 3/28800 370.0 14.998 14.998 21.711 0.000 -0.000 0.000 3/28800 380.0 14.559 14.559 21.078 0.000 -0.000 0.000 3/28800 390.0 14.145 14.145 20.482 0.000 -0.000 0.000 3/28800 400.0 13.755 13.755 19.920 0.000 -0.000 0.000 3/28800 410.0 13.386 13.386 19.388 0.000 -0.000 0.000 3/28800 420.0 13.037 13.037 18.885 0.000 -0.000 0.000 3/28800 430.0 12.707 12.707 18.408 0.000 -0.000 0.000 3/28800 440.0 12.393 12.393 17.955 0.000 -0.000 0.000 3/28800 450.0 12.094 12.094 17.525 0.000 -0.000 0.000 3/28800 460.0 11.810 11.810 17.115 0.000 -0.000 0.000 3/28800 470.0 11.540 11.540 16.724 0.000 -0.000 0.000 3/28800 480.0 11.282 11.282 16.351 0.000 -0.000 0.000 3/28800 490.0 11.035 11.035 15.995 0.000 -0.000 0.000 3/28800 500.0 10.799 10.799 15.654 0.000 -0.000 0.000 3/28800 510.0 10.574 10.574 15.328 0.000 -0.000 0.000 3/28800 520.0 10.357 10.357 15.016 0.000 -0.000 0.000 3/28800 530.0 10.150 10.150 14.716 0.000 -0.000 0.000 3/28800 540.0 9.951 9.951 14.428 0.000 -0.000 0.000 3/28800 550.0 9.760 9.760 14.152 0.000 -0.000 0.000 3/28800 560.0 9.576 9.576 13.886 0.000 -0.000 0.000 3/28800 570.0 9.399 9.399 13.630 0.000 -0.000 0.000 3/28800 580.0 9.228 9.228 13.384 0.000 -0.000 0.000 3/28800 590.0 9.064 9.064 13.146 0.000 -0.000 0.000 3/28800 600.0 8.906 8.906 12.917 0.000 -0.000 0.000 3/28800 610.0 8.753 8.753 12.696 0.000 -0.000 0.000 3/28800 620.0 8.606 8.606 12.482 0.000 -0.000 0.000 3/28800 630.0 8.463 8.463 12.276 0.000 -0.000 0.000 3/28800 640.0 8.325 8.325 12.077 0.000 -0.000 0.000 3/28800 650.0 8.192 8.192 11.884 0.000 -0.000 0.000 3/28800 660.0 8.063 8.063 11.697 0.000 -0.000 0.000 3/28800 670.0 7.938 7.938 11.516 0.000 -0.000 0.000 3/28800 680.0 7.817 7.817 11.341 0.000 -0.000 0.000 3/28800 690.0 7.699 7.699 11.171 0.000 -0.000 0.000 3/28800 700.0 7.585 7.585 11.006 0.000 -0.000 0.000 3/28800 710.0 7.475 7.475 10.846 0.000 -0.000 0.000 3/28800 720.0 7.368 7.368 10.690 0.000 -0.000 0.000 3/28800 730.0 7.263 7.263 10.539 0.000 -0.000 0.000 3/28800 740.0 7.162 7.162 10.393 0.000 -0.000 0.000 3/28800 750.0 7.064 7.064 10.250 0.000 -0.000 0.000 3/28800 760.0 6.968 6.968 10.111 0.000 -0.000 0.000 3/28800 770.0 6.875 6.875 9.976 0.000 -0.000 0.000 3/28800 780.0 6.784 6.784 9.845 0.000 -0.000 0.000 3/28800 790.0 6.696 6.696 9.717 0.000 -0.000 0.000 3/28800 800.0 6.610 6.610 9.593 0.000 -0.000 0.000 3/28800 810.0 6.526 6.526 9.471 0.000 -0.000 0.000 3/28800 820.0 6.444 6.444 9.353 0.000 -0.000 0.000 3/28800 830.0 6.365 6.365 9.238 0.000 -0.000 0.000 3/28800 840.0 6.287 6.287 9.125 0.000 -0.000 0.000 3/28800 850.0 6.211 6.211 9.015 0.000 -0.000 0.000 3/28800 860.0 6.138 6.138 8.908 0.000 -0.000 0.000 3/28800 870.0 6.065 6.065 8.804 0.000 -0.000 0.000 3/28800 880.0 5.995 5.995 8.702 0.000 -0.000 0.000 3/28800 890.0 5.926 5.926 8.602 0.000 -0.000 0.000 3/28800 900.0 5.859 5.859 8.504 0.000 -0.000 0.000 3/28800 910.0 5.793 5.793 8.409 0.000 -0.000 0.000 3/28800 920.0 5.729 5.729 8.316 0.000 -0.000 0.000 3/28800 930.0 5.666 5.666 8.225 0.000 -0.000 0.000 3/28800 940.0 5.605 5.605 8.136 0.000 -0.000 0.000 3/28800 950.0 5.544 5.544 8.049 0.000 -0.000 0.000 3/28800 960.0 5.486 5.486 7.963 0.000 -0.000 0.000 3/28800 970.0 5.428 5.428 7.880 0.000 -0.000 0.000 3/28800 980.0 5.372 5.372 7.798 0.000 -0.000 0.000 3/28800 990.0 5.316 5.316 7.718 0.000 -0.000 0.000 3/28800 1000.0 5.262 5.262 7.639 0.000 -0.000 0.000 3/28800 Thermal conductivity related properties were written into "kappa-m101016.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:22:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|