----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:01:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.492121080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.492121080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.492121080000000 Atomic positions (fractional): *1 S 0.38023069536614 0.11976930463386 0.88023069536614 32.065 2 S 0.88023069536614 0.38023069536614 0.11976930463386 32.065 3 S 0.11976930463386 0.88023069536614 0.38023069536614 32.065 4 S 0.61976930463386 0.61976930463386 0.61976930463386 32.065 *5 Co 0.50888974418126 0.49111025581874 0.99111025581874 58.933 6 Co 0.49111025581874 0.99111025581874 0.50888974418126 58.933 7 Co 0.00888974418126 0.00888974418126 0.00888974418126 58.933 8 Co 0.99111025581874 0.50888974418126 0.49111025581874 58.933 *9 As 0.62242379924509 0.87757620075491 0.12242379924509 74.922 10 As 0.12242379924509 0.62242379924509 0.87757620075491 74.922 11 As 0.37757620075491 0.37757620075491 0.37757620075491 74.922 12 As 0.87757620075491 0.12242379924509 0.62242379924509 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.492121080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.492121080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.492121080000000 Atomic positions (fractional): *1 S 0.38023069536614 0.11976930463386 0.88023069536614 32.065 > 1 2 S 0.88023069536614 0.38023069536614 0.11976930463386 32.065 > 2 3 S 0.11976930463386 0.88023069536614 0.38023069536614 32.065 > 3 4 S 0.61976930463386 0.61976930463386 0.61976930463386 32.065 > 4 *5 Co 0.50888974418126 0.49111025581874 0.99111025581874 58.933 > 5 6 Co 0.49111025581874 0.99111025581874 0.50888974418126 58.933 > 6 7 Co 0.00888974418126 0.00888974418126 0.00888974418126 58.933 > 7 8 Co 0.99111025581874 0.50888974418126 0.49111025581874 58.933 > 8 *9 As 0.62242379924509 0.87757620075491 0.12242379924509 74.922 > 9 10 As 0.12242379924509 0.62242379924509 0.87757620075491 74.922 > 10 11 As 0.37757620075491 0.37757620075491 0.37757620075491 74.922 > 11 12 As 0.87757620075491 0.12242379924509 0.62242379924509 74.922 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.984242160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.984242160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.984242160000001 Atomic positions (fractional): *1 S 0.19011534768307 0.05988465231693 0.44011534768307 32.065 > 1 2 S 0.69011534768307 0.05988465231693 0.44011534768307 32.065 > 1 3 S 0.19011534768307 0.55988465231693 0.44011534768307 32.065 > 1 4 S 0.69011534768307 0.55988465231693 0.44011534768307 32.065 > 1 5 S 0.19011534768307 0.05988465231693 0.94011534768307 32.065 > 1 6 S 0.69011534768307 0.05988465231693 0.94011534768307 32.065 > 1 7 S 0.19011534768307 0.55988465231693 0.94011534768307 32.065 > 1 8 S 0.69011534768307 0.55988465231693 0.94011534768307 32.065 > 1 9 S 0.44011534768307 0.19011534768307 0.05988465231693 32.065 > 2 10 S 0.94011534768307 0.19011534768307 0.05988465231693 32.065 > 2 11 S 0.44011534768307 0.69011534768307 0.05988465231693 32.065 > 2 12 S 0.94011534768307 0.69011534768307 0.05988465231693 32.065 > 2 13 S 0.44011534768307 0.19011534768307 0.55988465231693 32.065 > 2 14 S 0.94011534768307 0.19011534768307 0.55988465231693 32.065 > 2 15 S 0.44011534768307 0.69011534768307 0.55988465231693 32.065 > 2 16 S 0.94011534768307 0.69011534768307 0.55988465231693 32.065 > 2 17 S 0.05988465231693 0.44011534768307 0.19011534768307 32.065 > 3 18 S 0.55988465231693 0.44011534768307 0.19011534768307 32.065 > 3 19 S 0.05988465231693 0.94011534768307 0.19011534768307 32.065 > 3 20 S 0.55988465231693 0.94011534768307 0.19011534768307 32.065 > 3 21 S 0.05988465231693 0.44011534768307 0.69011534768307 32.065 > 3 22 S 0.55988465231693 0.44011534768307 0.69011534768307 32.065 > 3 23 S 0.05988465231693 0.94011534768307 0.69011534768307 32.065 > 3 24 S 0.55988465231693 0.94011534768307 0.69011534768307 32.065 > 3 25 S 0.30988465231693 0.30988465231693 0.30988465231693 32.065 > 4 26 S 0.80988465231693 0.30988465231693 0.30988465231693 32.065 > 4 27 S 0.30988465231693 0.80988465231693 0.30988465231693 32.065 > 4 28 S 0.80988465231693 0.80988465231693 0.30988465231693 32.065 > 4 29 S 0.30988465231693 0.30988465231693 0.80988465231693 32.065 > 4 30 S 0.80988465231693 0.30988465231693 0.80988465231693 32.065 > 4 31 S 0.30988465231693 0.80988465231693 0.80988465231693 32.065 > 4 32 S 0.80988465231693 0.80988465231693 0.80988465231693 32.065 > 4 *33 Co 0.25444487209063 0.24555512790937 0.49555512790937 58.933 > 5 34 Co 0.75444487209063 0.24555512790937 0.49555512790937 58.933 > 5 35 Co 0.25444487209063 0.74555512790937 0.49555512790937 58.933 > 5 36 Co 0.75444487209063 0.74555512790937 0.49555512790937 58.933 > 5 37 Co 0.25444487209063 0.24555512790937 0.99555512790937 58.933 > 5 38 Co 0.75444487209063 0.24555512790937 0.99555512790937 58.933 > 5 39 Co 0.25444487209063 0.74555512790937 0.99555512790937 58.933 > 5 40 Co 0.75444487209063 0.74555512790937 0.99555512790937 58.933 > 5 41 Co 0.24555512790937 0.49555512790937 0.25444487209063 58.933 > 6 42 Co 0.74555512790937 0.49555512790937 0.25444487209063 58.933 > 6 43 Co 0.24555512790937 0.99555512790937 0.25444487209063 58.933 > 6 44 Co 0.74555512790937 0.99555512790937 0.25444487209063 58.933 > 6 45 Co 0.24555512790937 0.49555512790937 0.75444487209063 58.933 > 6 46 Co 0.74555512790937 0.49555512790937 0.75444487209063 58.933 > 6 47 Co 0.24555512790937 0.99555512790937 0.75444487209063 58.933 > 6 48 Co 0.74555512790937 0.99555512790937 0.75444487209063 58.933 > 6 49 Co 0.00444487209063 0.00444487209063 0.00444487209063 58.933 > 7 50 Co 0.50444487209063 0.00444487209063 0.00444487209063 58.933 > 7 51 Co 0.00444487209063 0.50444487209063 0.00444487209063 58.933 > 7 52 Co 0.50444487209063 0.50444487209063 0.00444487209063 58.933 > 7 53 Co 0.00444487209063 0.00444487209063 0.50444487209063 58.933 > 7 54 Co 0.50444487209063 0.00444487209063 0.50444487209063 58.933 > 7 55 Co 0.00444487209063 0.50444487209063 0.50444487209063 58.933 > 7 56 Co 0.50444487209063 0.50444487209063 0.50444487209063 58.933 > 7 57 Co 0.49555512790937 0.25444487209063 0.24555512790937 58.933 > 8 58 Co 0.99555512790937 0.25444487209063 0.24555512790937 58.933 > 8 59 Co 0.49555512790937 0.75444487209063 0.24555512790937 58.933 > 8 60 Co 0.99555512790937 0.75444487209063 0.24555512790937 58.933 > 8 61 Co 0.49555512790937 0.25444487209063 0.74555512790937 58.933 > 8 62 Co 0.99555512790937 0.25444487209063 0.74555512790937 58.933 > 8 63 Co 0.49555512790937 0.75444487209063 0.74555512790937 58.933 > 8 64 Co 0.99555512790937 0.75444487209063 0.74555512790937 58.933 > 8 *65 As 0.31121189962255 0.43878810037745 0.06121189962255 74.922 > 9 66 As 0.81121189962255 0.43878810037745 0.06121189962255 74.922 > 9 67 As 0.31121189962255 0.93878810037745 0.06121189962255 74.922 > 9 68 As 0.81121189962255 0.93878810037745 0.06121189962255 74.922 > 9 69 As 0.31121189962255 0.43878810037745 0.56121189962255 74.922 > 9 70 As 0.81121189962255 0.43878810037745 0.56121189962255 74.922 > 9 71 As 0.31121189962255 0.93878810037745 0.56121189962255 74.922 > 9 72 As 0.81121189962255 0.93878810037745 0.56121189962255 74.922 > 9 73 As 0.06121189962255 0.31121189962255 0.43878810037745 74.922 > 10 74 As 0.56121189962255 0.31121189962255 0.43878810037745 74.922 > 10 75 As 0.06121189962255 0.81121189962255 0.43878810037745 74.922 > 10 76 As 0.56121189962255 0.81121189962255 0.43878810037745 74.922 > 10 77 As 0.06121189962255 0.31121189962255 0.93878810037745 74.922 > 10 78 As 0.56121189962255 0.31121189962255 0.93878810037745 74.922 > 10 79 As 0.06121189962255 0.81121189962255 0.93878810037745 74.922 > 10 80 As 0.56121189962255 0.81121189962255 0.93878810037745 74.922 > 10 81 As 0.18878810037745 0.18878810037745 0.18878810037745 74.922 > 11 82 As 0.68878810037745 0.18878810037745 0.18878810037745 74.922 > 11 83 As 0.18878810037745 0.68878810037745 0.18878810037745 74.922 > 11 84 As 0.68878810037745 0.68878810037745 0.18878810037745 74.922 > 11 85 As 0.18878810037745 0.18878810037745 0.68878810037745 74.922 > 11 86 As 0.68878810037745 0.18878810037745 0.68878810037745 74.922 > 11 87 As 0.18878810037745 0.68878810037745 0.68878810037745 74.922 > 11 88 As 0.68878810037745 0.68878810037745 0.68878810037745 74.922 > 11 89 As 0.43878810037745 0.06121189962255 0.31121189962255 74.922 > 12 90 As 0.93878810037745 0.06121189962255 0.31121189962255 74.922 > 12 91 As 0.43878810037745 0.56121189962255 0.31121189962255 74.922 > 12 92 As 0.93878810037745 0.56121189962255 0.31121189962255 74.922 > 12 93 As 0.43878810037745 0.06121189962255 0.81121189962255 74.922 > 12 94 As 0.93878810037745 0.06121189962255 0.81121189962255 74.922 > 12 95 As 0.43878810037745 0.56121189962255 0.81121189962255 74.922 > 12 96 As 0.93878810037745 0.56121189962255 0.81121189962255 74.922 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.0932659 0.0000000 0.0000000 0.0000000 23.0932659 0.0000000 0.0000000 0.0000000 23.0932659 -------------------------- Born effective charges -------------------------- 1 S 1.0625634 -0.3142508 -0.3124624 0.3124624 1.0625634 -0.3142508 0.3142508 0.3124624 1.0625634 2 S 1.0625634 0.3142508 0.3124624 -0.3124624 1.0625634 -0.3142508 -0.3142508 0.3124624 1.0625634 3 S 1.0625634 -0.3142508 0.3124624 0.3124624 1.0625634 0.3142508 -0.3142508 -0.3124624 1.0625634 4 S 1.0625634 0.3142508 -0.3124624 -0.3124624 1.0625634 0.3142508 0.3142508 -0.3124624 1.0625634 5 Co -4.5523736 0.7318585 0.3355790 0.3355790 -4.5523736 -0.7318585 0.7318585 -0.3355790 -4.5523736 6 Co -4.5523736 -0.7318585 0.3355790 -0.3355790 -4.5523736 0.7318585 0.7318585 0.3355790 -4.5523736 7 Co -4.5523736 -0.7318585 -0.3355790 -0.3355790 -4.5523736 -0.7318585 -0.7318585 -0.3355790 -4.5523736 8 Co -4.5523736 0.7318585 -0.3355790 0.3355790 -4.5523736 0.7318585 -0.7318585 0.3355790 -4.5523736 9 As 3.4898103 -0.0984621 0.1821041 -0.1821041 3.4898103 -0.0984621 0.0984621 -0.1821041 3.4898103 10 As 3.4898103 0.0984621 -0.1821041 0.1821041 3.4898103 -0.0984621 -0.0984621 -0.1821041 3.4898103 11 As 3.4898103 0.0984621 0.1821041 0.1821041 3.4898103 0.0984621 0.0984621 0.1821041 3.4898103 12 As 3.4898103 -0.0984621 -0.1821041 -0.1821041 3.4898103 0.0984621 -0.0984621 0.1821041 3.4898103 ---------------------------------------------------------------------------- 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: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 444 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.321 Solver_block: 160 / 160 - Time: 0.226 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.558 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 444 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:01:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:01:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.492121080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.492121080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.492121080000000 Atomic positions (fractional): 1 S 0.38023069536614 0.11976930463386 0.88023069536614 32.065 2 S 0.88023069536614 0.38023069536614 0.11976930463386 32.065 3 S 0.11976930463386 0.88023069536614 0.38023069536614 32.065 4 S 0.61976930463386 0.61976930463386 0.61976930463386 32.065 5 Co 0.50888974418126 0.49111025581874 0.99111025581874 58.933 6 Co 0.49111025581874 0.99111025581874 0.50888974418126 58.933 7 Co 0.00888974418126 0.00888974418126 0.00888974418126 58.933 8 Co 0.99111025581874 0.50888974418126 0.49111025581874 58.933 9 As 0.62242379924509 0.87757620075491 0.12242379924509 74.922 10 As 0.12242379924509 0.62242379924509 0.87757620075491 74.922 11 As 0.37757620075491 0.37757620075491 0.37757620075491 74.922 12 As 0.87757620075491 0.12242379924509 0.62242379924509 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.984242160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.984242160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.984242160000001 Atomic positions (fractional): 1 S 0.19011534768307 0.05988465231693 0.44011534768307 32.065 > 1 2 S 0.69011534768307 0.05988465231693 0.44011534768307 32.065 > 1 3 S 0.19011534768307 0.55988465231693 0.44011534768307 32.065 > 1 4 S 0.69011534768307 0.55988465231693 0.44011534768307 32.065 > 1 5 S 0.19011534768307 0.05988465231693 0.94011534768307 32.065 > 1 6 S 0.69011534768307 0.05988465231693 0.94011534768307 32.065 > 1 7 S 0.19011534768307 0.55988465231693 0.94011534768307 32.065 > 1 8 S 0.69011534768307 0.55988465231693 0.94011534768307 32.065 > 1 9 S 0.44011534768307 0.19011534768307 0.05988465231693 32.065 > 9 10 S 0.94011534768307 0.19011534768307 0.05988465231693 32.065 > 9 11 S 0.44011534768307 0.69011534768307 0.05988465231693 32.065 > 9 12 S 0.94011534768307 0.69011534768307 0.05988465231693 32.065 > 9 13 S 0.44011534768307 0.19011534768307 0.55988465231693 32.065 > 9 14 S 0.94011534768307 0.19011534768307 0.55988465231693 32.065 > 9 15 S 0.44011534768307 0.69011534768307 0.55988465231693 32.065 > 9 16 S 0.94011534768307 0.69011534768307 0.55988465231693 32.065 > 9 17 S 0.05988465231693 0.44011534768307 0.19011534768307 32.065 > 17 18 S 0.55988465231693 0.44011534768307 0.19011534768307 32.065 > 17 19 S 0.05988465231693 0.94011534768307 0.19011534768307 32.065 > 17 20 S 0.55988465231693 0.94011534768307 0.19011534768307 32.065 > 17 21 S 0.05988465231693 0.44011534768307 0.69011534768307 32.065 > 17 22 S 0.55988465231693 0.44011534768307 0.69011534768307 32.065 > 17 23 S 0.05988465231693 0.94011534768307 0.69011534768307 32.065 > 17 24 S 0.55988465231693 0.94011534768307 0.69011534768307 32.065 > 17 25 S 0.30988465231693 0.30988465231693 0.30988465231693 32.065 > 25 26 S 0.80988465231693 0.30988465231693 0.30988465231693 32.065 > 25 27 S 0.30988465231693 0.80988465231693 0.30988465231693 32.065 > 25 28 S 0.80988465231693 0.80988465231693 0.30988465231693 32.065 > 25 29 S 0.30988465231693 0.30988465231693 0.80988465231693 32.065 > 25 30 S 0.80988465231693 0.30988465231693 0.80988465231693 32.065 > 25 31 S 0.30988465231693 0.80988465231693 0.80988465231693 32.065 > 25 32 S 0.80988465231693 0.80988465231693 0.80988465231693 32.065 > 25 33 Co 0.25444487209063 0.24555512790937 0.49555512790937 58.933 > 33 34 Co 0.75444487209063 0.24555512790937 0.49555512790937 58.933 > 33 35 Co 0.25444487209063 0.74555512790937 0.49555512790937 58.933 > 33 36 Co 0.75444487209063 0.74555512790937 0.49555512790937 58.933 > 33 37 Co 0.25444487209063 0.24555512790937 0.99555512790937 58.933 > 33 38 Co 0.75444487209063 0.24555512790937 0.99555512790937 58.933 > 33 39 Co 0.25444487209063 0.74555512790937 0.99555512790937 58.933 > 33 40 Co 0.75444487209063 0.74555512790937 0.99555512790937 58.933 > 33 41 Co 0.24555512790937 0.49555512790937 0.25444487209063 58.933 > 41 42 Co 0.74555512790937 0.49555512790937 0.25444487209063 58.933 > 41 43 Co 0.24555512790937 0.99555512790937 0.25444487209063 58.933 > 41 44 Co 0.74555512790937 0.99555512790937 0.25444487209063 58.933 > 41 45 Co 0.24555512790937 0.49555512790937 0.75444487209063 58.933 > 41 46 Co 0.74555512790937 0.49555512790937 0.75444487209063 58.933 > 41 47 Co 0.24555512790937 0.99555512790937 0.75444487209063 58.933 > 41 48 Co 0.74555512790937 0.99555512790937 0.75444487209063 58.933 > 41 49 Co 0.00444487209063 0.00444487209063 0.00444487209063 58.933 > 49 50 Co 0.50444487209063 0.00444487209063 0.00444487209063 58.933 > 49 51 Co 0.00444487209063 0.50444487209063 0.00444487209063 58.933 > 49 52 Co 0.50444487209063 0.50444487209063 0.00444487209063 58.933 > 49 53 Co 0.00444487209063 0.00444487209063 0.50444487209063 58.933 > 49 54 Co 0.50444487209063 0.00444487209063 0.50444487209063 58.933 > 49 55 Co 0.00444487209063 0.50444487209063 0.50444487209063 58.933 > 49 56 Co 0.50444487209063 0.50444487209063 0.50444487209063 58.933 > 49 57 Co 0.49555512790937 0.25444487209063 0.24555512790937 58.933 > 57 58 Co 0.99555512790937 0.25444487209063 0.24555512790937 58.933 > 57 59 Co 0.49555512790937 0.75444487209063 0.24555512790937 58.933 > 57 60 Co 0.99555512790937 0.75444487209063 0.24555512790937 58.933 > 57 61 Co 0.49555512790937 0.25444487209063 0.74555512790937 58.933 > 57 62 Co 0.99555512790937 0.25444487209063 0.74555512790937 58.933 > 57 63 Co 0.49555512790937 0.75444487209063 0.74555512790937 58.933 > 57 64 Co 0.99555512790937 0.75444487209063 0.74555512790937 58.933 > 57 65 As 0.31121189962255 0.43878810037745 0.06121189962255 74.922 > 65 66 As 0.81121189962255 0.43878810037745 0.06121189962255 74.922 > 65 67 As 0.31121189962255 0.93878810037745 0.06121189962255 74.922 > 65 68 As 0.81121189962255 0.93878810037745 0.06121189962255 74.922 > 65 69 As 0.31121189962255 0.43878810037745 0.56121189962255 74.922 > 65 70 As 0.81121189962255 0.43878810037745 0.56121189962255 74.922 > 65 71 As 0.31121189962255 0.93878810037745 0.56121189962255 74.922 > 65 72 As 0.81121189962255 0.93878810037745 0.56121189962255 74.922 > 65 73 As 0.06121189962255 0.31121189962255 0.43878810037745 74.922 > 73 74 As 0.56121189962255 0.31121189962255 0.43878810037745 74.922 > 73 75 As 0.06121189962255 0.81121189962255 0.43878810037745 74.922 > 73 76 As 0.56121189962255 0.81121189962255 0.43878810037745 74.922 > 73 77 As 0.06121189962255 0.31121189962255 0.93878810037745 74.922 > 73 78 As 0.56121189962255 0.31121189962255 0.93878810037745 74.922 > 73 79 As 0.06121189962255 0.81121189962255 0.93878810037745 74.922 > 73 80 As 0.56121189962255 0.81121189962255 0.93878810037745 74.922 > 73 81 As 0.18878810037745 0.18878810037745 0.18878810037745 74.922 > 81 82 As 0.68878810037745 0.18878810037745 0.18878810037745 74.922 > 81 83 As 0.18878810037745 0.68878810037745 0.18878810037745 74.922 > 81 84 As 0.68878810037745 0.68878810037745 0.18878810037745 74.922 > 81 85 As 0.18878810037745 0.18878810037745 0.68878810037745 74.922 > 81 86 As 0.68878810037745 0.18878810037745 0.68878810037745 74.922 > 81 87 As 0.18878810037745 0.68878810037745 0.68878810037745 74.922 > 81 88 As 0.68878810037745 0.68878810037745 0.68878810037745 74.922 > 81 89 As 0.43878810037745 0.06121189962255 0.31121189962255 74.922 > 89 90 As 0.93878810037745 0.06121189962255 0.31121189962255 74.922 > 89 91 As 0.43878810037745 0.56121189962255 0.31121189962255 74.922 > 89 92 As 0.93878810037745 0.56121189962255 0.31121189962255 74.922 > 89 93 As 0.43878810037745 0.06121189962255 0.81121189962255 74.922 > 89 94 As 0.93878810037745 0.06121189962255 0.81121189962255 74.922 > 89 95 As 0.43878810037745 0.56121189962255 0.81121189962255 74.922 > 89 96 As 0.93878810037745 0.56121189962255 0.81121189962255 74.922 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.0932659 0.0000000 0.0000000 0.0000000 23.0932659 0.0000000 0.0000000 0.0000000 23.0932659 -------------------------- Born effective charges -------------------------- 1 S 1.0625634 -0.3142508 -0.3124624 0.3124624 1.0625634 -0.3142508 0.3142508 0.3124624 1.0625634 2 S 1.0625634 0.3142508 0.3124624 -0.3124624 1.0625634 -0.3142508 -0.3142508 0.3124624 1.0625634 3 S 1.0625634 -0.3142508 0.3124624 0.3124624 1.0625634 0.3142508 -0.3142508 -0.3124624 1.0625634 4 S 1.0625634 0.3142508 -0.3124624 -0.3124624 1.0625634 0.3142508 0.3142508 -0.3124624 1.0625634 5 Co -4.5523736 0.7318585 0.3355790 0.3355790 -4.5523736 -0.7318585 0.7318585 -0.3355790 -4.5523736 6 Co -4.5523736 -0.7318585 0.3355790 -0.3355790 -4.5523736 0.7318585 0.7318585 0.3355790 -4.5523736 7 Co -4.5523736 -0.7318585 -0.3355790 -0.3355790 -4.5523736 -0.7318585 -0.7318585 -0.3355790 -4.5523736 8 Co -4.5523736 0.7318585 -0.3355790 0.3355790 -4.5523736 0.7318585 -0.7318585 0.3355790 -4.5523736 9 As 3.4898103 -0.0984621 0.1821041 -0.1821041 3.4898103 -0.0984621 0.0984621 -0.1821041 3.4898103 10 As 3.4898103 0.0984621 -0.1821041 0.1821041 3.4898103 -0.0984621 -0.0984621 -0.1821041 3.4898103 11 As 3.4898103 0.0984621 0.1821041 0.1821041 3.4898103 0.0984621 0.0984621 0.1821041 3.4898103 12 As 3.4898103 -0.0984621 -0.1821041 -0.1821041 3.4898103 0.0984621 -0.0984621 0.1821041 3.4898103 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000011 (yyy) -0.00000011 (yyy) -0.00000011 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000017 (zx) 0.00000017 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:01:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:01:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.492121080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.492121080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.492121080000000 Atomic positions (fractional): 1 S 0.38023069536614 0.11976930463386 0.88023069536614 32.065 2 S 0.88023069536614 0.38023069536614 0.11976930463386 32.065 3 S 0.11976930463386 0.88023069536614 0.38023069536614 32.065 4 S 0.61976930463386 0.61976930463386 0.61976930463386 32.065 5 Co 0.50888974418126 0.49111025581874 0.99111025581874 58.933 6 Co 0.49111025581874 0.99111025581874 0.50888974418126 58.933 7 Co 0.00888974418126 0.00888974418126 0.00888974418126 58.933 8 Co 0.99111025581874 0.50888974418126 0.49111025581874 58.933 9 As 0.62242379924509 0.87757620075491 0.12242379924509 74.922 10 As 0.12242379924509 0.62242379924509 0.87757620075491 74.922 11 As 0.37757620075491 0.37757620075491 0.37757620075491 74.922 12 As 0.87757620075491 0.12242379924509 0.62242379924509 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.984242160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.984242160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.984242160000001 Atomic positions (fractional): 1 S 0.19011534768307 0.05988465231693 0.44011534768307 32.065 > 1 2 S 0.69011534768307 0.05988465231693 0.44011534768307 32.065 > 1 3 S 0.19011534768307 0.55988465231693 0.44011534768307 32.065 > 1 4 S 0.69011534768307 0.55988465231693 0.44011534768307 32.065 > 1 5 S 0.19011534768307 0.05988465231693 0.94011534768307 32.065 > 1 6 S 0.69011534768307 0.05988465231693 0.94011534768307 32.065 > 1 7 S 0.19011534768307 0.55988465231693 0.94011534768307 32.065 > 1 8 S 0.69011534768307 0.55988465231693 0.94011534768307 32.065 > 1 9 S 0.44011534768307 0.19011534768307 0.05988465231693 32.065 > 9 10 S 0.94011534768307 0.19011534768307 0.05988465231693 32.065 > 9 11 S 0.44011534768307 0.69011534768307 0.05988465231693 32.065 > 9 12 S 0.94011534768307 0.69011534768307 0.05988465231693 32.065 > 9 13 S 0.44011534768307 0.19011534768307 0.55988465231693 32.065 > 9 14 S 0.94011534768307 0.19011534768307 0.55988465231693 32.065 > 9 15 S 0.44011534768307 0.69011534768307 0.55988465231693 32.065 > 9 16 S 0.94011534768307 0.69011534768307 0.55988465231693 32.065 > 9 17 S 0.05988465231693 0.44011534768307 0.19011534768307 32.065 > 17 18 S 0.55988465231693 0.44011534768307 0.19011534768307 32.065 > 17 19 S 0.05988465231693 0.94011534768307 0.19011534768307 32.065 > 17 20 S 0.55988465231693 0.94011534768307 0.19011534768307 32.065 > 17 21 S 0.05988465231693 0.44011534768307 0.69011534768307 32.065 > 17 22 S 0.55988465231693 0.44011534768307 0.69011534768307 32.065 > 17 23 S 0.05988465231693 0.94011534768307 0.69011534768307 32.065 > 17 24 S 0.55988465231693 0.94011534768307 0.69011534768307 32.065 > 17 25 S 0.30988465231693 0.30988465231693 0.30988465231693 32.065 > 25 26 S 0.80988465231693 0.30988465231693 0.30988465231693 32.065 > 25 27 S 0.30988465231693 0.80988465231693 0.30988465231693 32.065 > 25 28 S 0.80988465231693 0.80988465231693 0.30988465231693 32.065 > 25 29 S 0.30988465231693 0.30988465231693 0.80988465231693 32.065 > 25 30 S 0.80988465231693 0.30988465231693 0.80988465231693 32.065 > 25 31 S 0.30988465231693 0.80988465231693 0.80988465231693 32.065 > 25 32 S 0.80988465231693 0.80988465231693 0.80988465231693 32.065 > 25 33 Co 0.25444487209063 0.24555512790937 0.49555512790937 58.933 > 33 34 Co 0.75444487209063 0.24555512790937 0.49555512790937 58.933 > 33 35 Co 0.25444487209063 0.74555512790937 0.49555512790937 58.933 > 33 36 Co 0.75444487209063 0.74555512790937 0.49555512790937 58.933 > 33 37 Co 0.25444487209063 0.24555512790937 0.99555512790937 58.933 > 33 38 Co 0.75444487209063 0.24555512790937 0.99555512790937 58.933 > 33 39 Co 0.25444487209063 0.74555512790937 0.99555512790937 58.933 > 33 40 Co 0.75444487209063 0.74555512790937 0.99555512790937 58.933 > 33 41 Co 0.24555512790937 0.49555512790937 0.25444487209063 58.933 > 41 42 Co 0.74555512790937 0.49555512790937 0.25444487209063 58.933 > 41 43 Co 0.24555512790937 0.99555512790937 0.25444487209063 58.933 > 41 44 Co 0.74555512790937 0.99555512790937 0.25444487209063 58.933 > 41 45 Co 0.24555512790937 0.49555512790937 0.75444487209063 58.933 > 41 46 Co 0.74555512790937 0.49555512790937 0.75444487209063 58.933 > 41 47 Co 0.24555512790937 0.99555512790937 0.75444487209063 58.933 > 41 48 Co 0.74555512790937 0.99555512790937 0.75444487209063 58.933 > 41 49 Co 0.00444487209063 0.00444487209063 0.00444487209063 58.933 > 49 50 Co 0.50444487209063 0.00444487209063 0.00444487209063 58.933 > 49 51 Co 0.00444487209063 0.50444487209063 0.00444487209063 58.933 > 49 52 Co 0.50444487209063 0.50444487209063 0.00444487209063 58.933 > 49 53 Co 0.00444487209063 0.00444487209063 0.50444487209063 58.933 > 49 54 Co 0.50444487209063 0.00444487209063 0.50444487209063 58.933 > 49 55 Co 0.00444487209063 0.50444487209063 0.50444487209063 58.933 > 49 56 Co 0.50444487209063 0.50444487209063 0.50444487209063 58.933 > 49 57 Co 0.49555512790937 0.25444487209063 0.24555512790937 58.933 > 57 58 Co 0.99555512790937 0.25444487209063 0.24555512790937 58.933 > 57 59 Co 0.49555512790937 0.75444487209063 0.24555512790937 58.933 > 57 60 Co 0.99555512790937 0.75444487209063 0.24555512790937 58.933 > 57 61 Co 0.49555512790937 0.25444487209063 0.74555512790937 58.933 > 57 62 Co 0.99555512790937 0.25444487209063 0.74555512790937 58.933 > 57 63 Co 0.49555512790937 0.75444487209063 0.74555512790937 58.933 > 57 64 Co 0.99555512790937 0.75444487209063 0.74555512790937 58.933 > 57 65 As 0.31121189962255 0.43878810037745 0.06121189962255 74.922 > 65 66 As 0.81121189962255 0.43878810037745 0.06121189962255 74.922 > 65 67 As 0.31121189962255 0.93878810037745 0.06121189962255 74.922 > 65 68 As 0.81121189962255 0.93878810037745 0.06121189962255 74.922 > 65 69 As 0.31121189962255 0.43878810037745 0.56121189962255 74.922 > 65 70 As 0.81121189962255 0.43878810037745 0.56121189962255 74.922 > 65 71 As 0.31121189962255 0.93878810037745 0.56121189962255 74.922 > 65 72 As 0.81121189962255 0.93878810037745 0.56121189962255 74.922 > 65 73 As 0.06121189962255 0.31121189962255 0.43878810037745 74.922 > 73 74 As 0.56121189962255 0.31121189962255 0.43878810037745 74.922 > 73 75 As 0.06121189962255 0.81121189962255 0.43878810037745 74.922 > 73 76 As 0.56121189962255 0.81121189962255 0.43878810037745 74.922 > 73 77 As 0.06121189962255 0.31121189962255 0.93878810037745 74.922 > 73 78 As 0.56121189962255 0.31121189962255 0.93878810037745 74.922 > 73 79 As 0.06121189962255 0.81121189962255 0.93878810037745 74.922 > 73 80 As 0.56121189962255 0.81121189962255 0.93878810037745 74.922 > 73 81 As 0.18878810037745 0.18878810037745 0.18878810037745 74.922 > 81 82 As 0.68878810037745 0.18878810037745 0.18878810037745 74.922 > 81 83 As 0.18878810037745 0.68878810037745 0.18878810037745 74.922 > 81 84 As 0.68878810037745 0.68878810037745 0.18878810037745 74.922 > 81 85 As 0.18878810037745 0.18878810037745 0.68878810037745 74.922 > 81 86 As 0.68878810037745 0.18878810037745 0.68878810037745 74.922 > 81 87 As 0.18878810037745 0.68878810037745 0.68878810037745 74.922 > 81 88 As 0.68878810037745 0.68878810037745 0.68878810037745 74.922 > 81 89 As 0.43878810037745 0.06121189962255 0.31121189962255 74.922 > 89 90 As 0.93878810037745 0.06121189962255 0.31121189962255 74.922 > 89 91 As 0.43878810037745 0.56121189962255 0.31121189962255 74.922 > 89 92 As 0.93878810037745 0.56121189962255 0.31121189962255 74.922 > 89 93 As 0.43878810037745 0.06121189962255 0.81121189962255 74.922 > 89 94 As 0.93878810037745 0.06121189962255 0.81121189962255 74.922 > 89 95 As 0.43878810037745 0.56121189962255 0.81121189962255 74.922 > 89 96 As 0.93878810037745 0.56121189962255 0.81121189962255 74.922 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.0932659 0.0000000 0.0000000 0.0000000 23.0932659 0.0000000 0.0000000 0.0000000 23.0932659 -------------------------- Born effective charges -------------------------- 1 S 1.0625634 -0.3142508 -0.3124624 0.3124624 1.0625634 -0.3142508 0.3142508 0.3124624 1.0625634 2 S 1.0625634 0.3142508 0.3124624 -0.3124624 1.0625634 -0.3142508 -0.3142508 0.3124624 1.0625634 3 S 1.0625634 -0.3142508 0.3124624 0.3124624 1.0625634 0.3142508 -0.3142508 -0.3124624 1.0625634 4 S 1.0625634 0.3142508 -0.3124624 -0.3124624 1.0625634 0.3142508 0.3142508 -0.3124624 1.0625634 5 Co -4.5523736 0.7318585 0.3355790 0.3355790 -4.5523736 -0.7318585 0.7318585 -0.3355790 -4.5523736 6 Co -4.5523736 -0.7318585 0.3355790 -0.3355790 -4.5523736 0.7318585 0.7318585 0.3355790 -4.5523736 7 Co -4.5523736 -0.7318585 -0.3355790 -0.3355790 -4.5523736 -0.7318585 -0.7318585 -0.3355790 -4.5523736 8 Co -4.5523736 0.7318585 -0.3355790 0.3355790 -4.5523736 0.7318585 -0.7318585 0.3355790 -4.5523736 9 As 3.4898103 -0.0984621 0.1821041 -0.1821041 3.4898103 -0.0984621 0.0984621 -0.1821041 3.4898103 10 As 3.4898103 0.0984621 -0.1821041 0.1821041 3.4898103 -0.0984621 -0.0984621 -0.1821041 3.4898103 11 As 3.4898103 0.0984621 0.1821041 0.1821041 3.4898103 0.0984621 0.0984621 0.1821041 3.4898103 12 As 3.4898103 -0.0984621 -0.1821041 -0.1821041 3.4898103 0.0984621 -0.0984621 0.1821041 3.4898103 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (yyy) -0.00000011 (yyy) -0.00000011 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.76, Number of G-points: 305, Lambda: 0.38 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 10.463 ( 0.000 0.000 0.000) 0.000 10.463 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.785 ( 0.000 0.000 0.000) 0.000 11.050 ( 0.000 0.000 0.000) 0.000 11.050 ( 0.000 0.000 0.000) 0.000 11.050 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 39.139 0.000 0.000) 39.139 0.815 ( 38.510 0.000 0.000) 38.510 1.483 ( 71.980 0.000 0.000) 71.980 4.706 ( -8.763 0.000 0.000) 8.763 4.765 ( -4.359 0.000 0.000) 4.359 4.853 ( 5.939 0.000 0.000) 5.939 4.941 ( 12.193 0.000 0.000) 12.193 5.254 ( -0.886 0.000 0.000) 0.886 5.333 ( 5.661 0.000 0.000) 5.661 6.484 ( -9.291 0.000 0.000) 9.291 6.548 ( -7.187 0.000 0.000) 7.187 6.642 ( -1.565 0.000 0.000) 1.565 7.623 ( -10.648 0.000 0.000) 10.648 7.728 ( -7.305 0.000 0.000) 7.305 7.792 ( 1.420 0.000 0.000) 1.420 7.822 ( 2.941 0.000 0.000) 2.941 7.948 ( 2.113 0.000 0.000) 2.113 8.212 ( -5.077 0.000 0.000) 5.077 8.278 ( 2.149 0.000 0.000) 2.149 8.292 ( 11.875 0.000 0.000) 11.875 8.557 ( -3.652 0.000 0.000) 3.652 8.899 ( -0.727 0.000 0.000) 0.727 8.993 ( 2.307 0.000 0.000) 2.307 9.054 ( 3.857 0.000 0.000) 3.857 10.435 ( -2.781 0.000 0.000) 2.781 10.476 ( 1.001 0.000 0.000) 1.001 10.502 ( -4.823 0.000 0.000) 4.823 10.569 ( -2.471 0.000 0.000) 2.471 10.651 ( 1.930 0.000 0.000) 1.930 10.869 ( 6.535 0.000 0.000) 6.535 11.033 ( -1.513 0.000 0.000) 1.513 11.060 ( 0.748 0.000 0.000) 0.748 11.553 ( -0.569 0.000 0.000) 0.569 11.655 ( -4.014 0.000 0.000) 4.014 11.773 ( 1.270 0.000 0.000) 1.270 11.867 ( -2.346 0.000 0.000) 2.346 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 37.863 0.000 0.000) 37.863 1.578 ( 36.853 0.000 0.000) 36.853 2.880 ( 64.950 0.000 0.000) 64.950 4.453 ( -15.306 0.000 0.000) 15.306 4.593 ( -13.262 0.000 0.000) 13.262 5.025 ( 10.737 0.000 0.000) 10.737 5.270 ( 19.157 0.000 0.000) 19.157 5.275 ( 3.395 0.000 0.000) 3.395 5.485 ( 9.123 0.000 0.000) 9.123 6.258 ( -12.551 0.000 0.000) 12.551 6.359 ( -11.033 0.000 0.000) 11.033 6.563 ( -6.145 0.000 0.000) 6.145 7.423 ( -8.568 0.000 0.000) 8.568 7.569 ( -8.310 0.000 0.000) 8.310 7.816 ( -0.685 0.000 0.000) 0.685 7.870 ( 1.669 0.000 0.000) 1.669 7.893 ( -9.335 0.000 0.000) 9.335 8.096 ( -4.073 0.000 0.000) 4.073 8.359 ( 5.696 0.000 0.000) 5.696 8.480 ( 0.692 0.000 0.000) 0.692 8.533 ( 7.860 0.000 0.000) 7.860 8.929 ( 2.954 0.000 0.000) 2.954 9.055 ( 3.583 0.000 0.000) 3.583 9.101 ( 0.784 0.000 0.000) 0.784 10.357 ( -4.404 0.000 0.000) 4.404 10.407 ( -4.282 0.000 0.000) 4.282 10.487 ( 0.365 0.000 0.000) 0.365 10.562 ( 1.432 0.000 0.000) 1.432 10.665 ( -0.697 0.000 0.000) 0.697 10.982 ( -3.526 0.000 0.000) 3.526 11.014 ( 7.472 0.000 0.000) 7.472 11.082 ( 1.528 0.000 0.000) 1.528 11.524 ( -2.477 0.000 0.000) 2.477 11.576 ( -3.594 0.000 0.000) 3.594 11.783 ( -0.205 0.000 0.000) 0.205 11.811 ( -2.741 0.000 0.000) 2.741 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 34.230 0.000 0.000) 34.230 2.312 ( 35.831 0.000 0.000) 35.831 3.856 ( 6.621 0.000 0.000) 6.621 4.146 ( -17.311 0.000 0.000) 17.311 4.417 ( 22.991 0.000 0.000) 22.991 5.272 ( 13.272 0.000 0.000) 13.272 5.379 ( 6.546 0.000 0.000) 6.546 5.651 ( 16.075 0.000 0.000) 16.075 5.695 ( 11.367 0.000 0.000) 11.367 5.996 ( -12.801 0.000 0.000) 12.801 6.116 ( -12.693 0.000 0.000) 12.693 6.402 ( -9.600 0.000 0.000) 9.600 7.289 ( -4.499 0.000 0.000) 4.499 7.395 ( -8.880 0.000 0.000) 8.880 7.612 ( -15.460 0.000 0.000) 15.460 7.690 ( -10.981 0.000 0.000) 10.981 7.923 ( 3.258 0.000 0.000) 3.258 8.053 ( -1.219 0.000 0.000) 1.219 8.490 ( 6.730 0.000 0.000) 6.730 8.537 ( 5.974 0.000 0.000) 5.974 8.672 ( 4.176 0.000 0.000) 4.176 8.963 ( -1.336 0.000 0.000) 1.336 9.111 ( 1.310 0.000 0.000) 1.310 9.127 ( 3.116 0.000 0.000) 3.116 10.280 ( -2.655 0.000 0.000) 2.655 10.336 ( -2.734 0.000 0.000) 2.734 10.505 ( 1.228 0.000 0.000) 1.228 10.605 ( 2.852 0.000 0.000) 2.852 10.624 ( -3.114 0.000 0.000) 3.114 10.895 ( -4.884 0.000 0.000) 4.884 11.124 ( 2.629 0.000 0.000) 2.629 11.159 ( 6.521 0.000 0.000) 6.521 11.450 ( -4.530 0.000 0.000) 4.530 11.509 ( -3.192 0.000 0.000) 3.192 11.770 ( -1.246 0.000 0.000) 1.246 11.772 ( -0.707 0.000 0.000) 0.707 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 30.359 0.000 0.000) 30.359 3.014 ( 33.270 0.000 0.000) 33.270 3.504 ( -25.482 0.000 0.000) 25.482 3.647 ( -28.884 0.000 0.000) 28.884 5.253 ( 39.100 0.000 0.000) 39.100 5.535 ( 8.957 0.000 0.000) 8.957 5.545 ( 12.631 0.000 0.000) 12.631 5.733 ( -9.582 0.000 0.000) 9.582 5.798 ( -8.704 0.000 0.000) 8.704 5.843 ( -11.950 0.000 0.000) 11.950 5.942 ( 10.676 0.000 0.000) 10.676 6.180 ( -11.931 0.000 0.000) 11.931 7.238 ( -1.052 0.000 0.000) 1.052 7.239 ( -3.794 0.000 0.000) 3.794 7.388 ( -5.180 0.000 0.000) 5.180 7.445 ( -10.615 0.000 0.000) 10.615 7.985 ( 2.630 0.000 0.000) 2.630 8.027 ( -1.557 0.000 0.000) 1.557 8.616 ( 5.355 0.000 0.000) 5.355 8.678 ( 2.930 0.000 0.000) 2.930 8.710 ( 4.184 0.000 0.000) 4.184 8.867 ( -7.270 0.000 0.000) 7.270 9.153 ( 1.935 0.000 0.000) 1.935 9.167 ( 0.685 0.000 0.000) 0.685 10.260 ( 0.610 0.000 0.000) 0.610 10.290 ( -1.952 0.000 0.000) 1.952 10.527 ( 1.005 0.000 0.000) 1.005 10.560 ( -2.576 0.000 0.000) 2.576 10.684 ( 4.835 0.000 0.000) 4.835 10.790 ( -5.413 0.000 0.000) 5.413 11.189 ( 3.678 0.000 0.000) 3.678 11.244 ( 0.177 0.000 0.000) 0.177 11.385 ( 0.076 0.000 0.000) 0.076 11.441 ( -3.636 0.000 0.000) 3.636 11.757 ( -0.181 0.000 0.000) 0.181 11.760 ( -0.409 0.000 0.000) 0.409 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 27.639 27.571 0.000) 39.039 1.368 ( 32.461 33.208 0.000) 46.437 1.926 ( 46.389 45.897 0.000) 65.257 4.719 ( -4.987 -0.038 0.000) 4.987 4.777 ( -0.886 -0.078 0.000) 0.889 4.846 ( 5.541 -4.592 0.000) 7.197 4.992 ( 5.457 10.535 0.000) 11.864 5.266 ( 0.922 -1.457 0.000) 1.724 5.351 ( 3.488 5.141 0.000) 6.213 6.416 ( -6.519 -6.843 0.000) 9.451 6.475 ( -7.428 -6.578 0.000) 9.922 6.598 ( -3.719 -4.267 0.000) 5.660 7.521 ( -5.066 -8.045 0.000) 9.507 7.693 ( -7.059 0.825 0.000) 7.107 7.798 ( 0.278 -2.699 0.000) 2.713 7.854 ( 1.898 1.885 0.000) 2.675 7.975 ( 1.395 -4.122 0.000) 4.352 8.162 ( -4.727 2.418 0.000) 5.309 8.266 ( 0.569 -1.245 0.000) 1.369 8.391 ( 6.829 4.060 0.000) 7.945 8.487 ( -0.202 0.202 0.000) 0.286 8.902 ( -0.114 -0.153 0.000) 0.191 9.031 ( 2.045 3.023 0.000) 3.649 9.127 ( 3.757 3.660 0.000) 5.245 10.408 ( -4.858 -1.308 0.000) 5.031 10.441 ( 0.381 -2.705 0.000) 2.732 10.491 ( -0.872 -1.870 0.000) 2.063 10.551 ( -1.293 -1.136 0.000) 1.721 10.681 ( 1.523 1.611 0.000) 2.218 10.917 ( 3.969 4.181 0.000) 5.765 11.003 ( -1.734 -2.463 0.000) 3.012 11.057 ( 0.282 0.898 0.000) 0.941 11.524 ( -1.501 -1.509 0.000) 2.128 11.631 ( -2.456 -2.288 0.000) 3.357 11.791 ( 0.906 0.786 0.000) 1.199 11.874 ( -0.803 -0.806 0.000) 1.138 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 33.066 17.838 0.000) 37.571 1.965 ( 29.352 32.569 0.000) 43.843 3.070 ( 59.009 19.199 0.000) 62.054 4.514 ( -14.117 5.692 0.000) 15.221 4.627 ( -11.767 3.097 0.000) 12.168 5.086 ( 12.624 0.399 0.000) 12.630 5.138 ( 8.851 -2.266 0.000) 9.136 5.355 ( 9.644 -1.036 0.000) 9.700 5.480 ( 8.902 3.528 0.000) 9.576 6.221 ( -12.228 -3.530 0.000) 12.727 6.292 ( -9.725 -6.328 0.000) 11.602 6.495 ( -6.571 -6.325 0.000) 9.121 7.399 ( -6.973 -3.684 0.000) 7.886 7.545 ( -7.315 -0.366 0.000) 7.324 7.777 ( -2.550 -3.826 0.000) 4.598 7.872 ( -0.656 1.870 0.000) 1.982 7.946 ( -7.830 2.656 0.000) 8.268 8.022 ( -3.656 -6.070 0.000) 7.087 8.328 ( 4.724 -4.120 0.000) 6.268 8.491 ( 3.630 2.586 0.000) 4.457 8.587 ( 7.600 4.994 0.000) 9.094 8.926 ( 2.558 -0.356 0.000) 2.582 9.080 ( 2.681 2.090 0.000) 3.399 9.155 ( -0.714 4.023 0.000) 4.085 10.308 ( -4.504 -2.431 0.000) 5.118 10.427 ( -1.878 -0.283 0.000) 1.899 10.485 ( 0.392 -0.911 0.000) 0.991 10.545 ( 0.870 -0.560 0.000) 1.035 10.692 ( -0.514 2.033 0.000) 2.097 10.947 ( -2.806 -3.125 0.000) 4.199 11.008 ( 3.092 -0.806 0.000) 3.196 11.096 ( 3.919 2.172 0.000) 4.480 11.484 ( -2.880 -2.023 0.000) 3.519 11.582 ( -2.016 -0.675 0.000) 2.126 11.797 ( -0.294 0.611 0.000) 0.678 11.833 ( -2.586 1.582 0.000) 3.032 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 32.220 12.953 0.000) 34.726 2.573 ( 30.457 23.477 0.000) 38.455 3.956 ( 3.549 9.536 0.000) 10.175 4.225 ( -16.456 7.605 0.000) 18.129 4.493 ( 24.934 7.429 0.000) 26.017 5.277 ( 8.184 -0.052 0.000) 8.184 5.368 ( 12.202 -1.424 0.000) 12.285 5.605 ( 12.476 -6.264 0.000) 13.960 5.708 ( 12.225 3.813 0.000) 12.806 5.964 ( -12.079 -2.699 0.000) 12.377 6.084 ( -10.842 -3.551 0.000) 11.408 6.333 ( -9.399 -6.475 0.000) 11.413 7.264 ( -5.976 -2.494 0.000) 6.476 7.397 ( -7.164 -0.087 0.000) 7.164 7.647 ( -11.926 -0.813 0.000) 11.954 7.657 ( -13.384 1.624 0.000) 13.482 7.908 ( 2.164 -1.277 0.000) 2.512 8.006 ( -0.326 -4.222 0.000) 4.235 8.442 ( 6.531 -4.487 0.000) 7.924 8.595 ( 6.621 4.656 0.000) 8.094 8.701 ( 2.878 2.791 0.000) 4.009 8.970 ( 0.076 0.424 0.000) 0.431 9.122 ( -0.584 1.261 0.000) 1.389 9.135 ( 1.923 0.821 0.000) 2.091 10.245 ( -1.372 -1.642 0.000) 2.140 10.379 ( -2.645 2.033 0.000) 3.336 10.510 ( 1.807 -0.125 0.000) 1.811 10.567 ( 0.900 -1.395 0.000) 1.660 10.665 ( -1.586 2.306 0.000) 2.798 10.869 ( -4.481 -2.786 0.000) 5.277 11.070 ( 3.241 -2.768 0.000) 4.262 11.191 ( 4.331 1.347 0.000) 4.535 11.416 ( -3.113 -1.174 0.000) 3.326 11.540 ( -2.508 1.063 0.000) 2.724 11.777 ( -1.238 0.637 0.000) 1.392 11.796 ( -1.052 1.975 0.000) 2.237 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( 28.848 10.075 0.000) 30.556 3.179 ( 28.334 15.317 0.000) 32.209 3.607 ( -23.460 9.931 0.000) 25.475 3.767 ( -25.965 11.330 0.000) 28.329 5.287 ( 34.121 2.913 0.000) 34.245 5.443 ( 7.867 -4.024 0.000) 8.836 5.617 ( 12.412 1.449 0.000) 12.497 5.699 ( -6.874 -2.586 0.000) 7.344 5.824 ( -9.136 1.470 0.000) 9.253 5.855 ( 1.781 -1.577 0.000) 2.379 5.892 ( 0.928 -1.424 0.000) 1.699 6.116 ( -11.973 -6.015 0.000) 13.399 7.180 ( -0.674 -2.697 0.000) 2.780 7.261 ( -6.365 -0.765 0.000) 6.411 7.415 ( -5.638 3.504 0.000) 6.638 7.445 ( -7.897 -0.064 0.000) 7.897 7.957 ( 2.244 -2.581 0.000) 3.420 7.992 ( -1.154 -3.241 0.000) 3.440 8.583 ( 6.814 -3.278 0.000) 7.562 8.691 ( -3.040 -1.017 0.000) 3.206 8.746 ( 7.349 4.865 0.000) 8.814 8.893 ( -6.504 2.799 0.000) 7.081 9.142 ( 1.834 -0.877 0.000) 2.033 9.162 ( 0.194 -0.459 0.000) 0.498 10.257 ( 2.325 0.179 0.000) 2.332 10.319 ( -3.285 1.836 0.000) 3.763 10.540 ( 1.005 1.151 0.000) 1.528 10.562 ( -1.249 0.303 0.000) 1.285 10.680 ( 3.482 -0.432 0.000) 3.508 10.772 ( -4.984 -1.981 0.000) 5.363 11.144 ( 3.966 -2.858 0.000) 4.888 11.217 ( -2.290 -2.211 0.000) 3.183 11.405 ( 2.523 1.911 0.000) 3.165 11.476 ( -3.691 2.113 0.000) 4.253 11.767 ( 0.161 0.997 0.000) 1.010 11.778 ( -0.809 1.503 0.000) 1.707 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 17.837 33.745 0.000) 38.169 1.976 ( 33.373 29.506 0.000) 44.546 3.060 ( 18.619 58.622 0.000) 61.508 4.571 ( 9.816 -15.077 0.000) 17.991 4.623 ( 3.637 -10.099 0.000) 10.734 4.953 ( -7.330 10.256 0.000) 12.606 5.249 ( -1.000 3.056 0.000) 3.216 5.286 ( 0.321 15.218 0.000) 15.221 5.519 ( 3.902 10.654 0.000) 11.347 6.219 ( -3.789 -11.871 0.000) 12.461 6.303 ( -5.804 -10.187 0.000) 11.725 6.483 ( -6.788 -6.839 0.000) 9.635 7.368 ( -3.564 -6.711 0.000) 7.599 7.614 ( 1.026 -9.164 0.000) 9.222 7.753 ( -5.288 -1.637 0.000) 5.536 7.838 ( 0.372 -3.824 0.000) 3.842 7.931 ( 0.032 -1.156 0.000) 1.156 8.105 ( 1.660 -8.061 0.000) 8.230 8.263 ( -8.199 5.559 0.000) 9.906 8.522 ( 4.354 4.886 0.000) 6.544 8.572 ( 3.971 7.606 0.000) 8.580 8.909 ( -0.922 0.878 0.000) 1.273 9.092 ( 1.670 2.622 0.000) 3.109 9.177 ( 5.428 1.757 0.000) 5.705 10.352 ( -1.812 -4.211 0.000) 4.585 10.388 ( -0.741 -2.436 0.000) 2.546 10.461 ( -1.956 -0.633 0.000) 2.056 10.550 ( -0.386 1.382 0.000) 1.435 10.687 ( 1.739 -1.308 0.000) 2.176 10.938 ( -3.293 -2.924 0.000) 4.403 11.026 ( -0.045 4.570 0.000) 4.571 11.096 ( 2.134 3.382 0.000) 3.999 11.486 ( -1.845 -2.573 0.000) 3.167 11.584 ( -0.818 -2.122 0.000) 2.274 11.794 ( 0.754 -0.390 0.000) 0.849 11.833 ( 1.382 -2.701 0.000) 3.034 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 26.269 26.896 0.000) 37.596 2.629 ( 28.147 30.031 0.000) 41.159 3.659 ( 38.754 37.237 0.000) 53.745 4.607 ( -3.467 -1.176 0.000) 3.661 4.735 ( -12.629 9.601 0.000) 15.864 4.897 ( 16.794 -11.603 0.000) 20.413 5.228 ( 0.777 -1.418 0.000) 1.617 5.338 ( 4.883 8.231 0.000) 9.570 5.645 ( 8.219 10.563 0.000) 13.383 6.110 ( -7.149 -9.371 0.000) 11.787 6.125 ( -10.568 -7.901 0.000) 13.195 6.332 ( -7.825 -9.008 0.000) 11.932 7.291 ( -4.330 -5.635 0.000) 7.106 7.541 ( -6.814 -2.548 0.000) 7.275 7.667 ( -4.088 -5.575 0.000) 6.914 7.851 ( 0.329 -7.621 0.000) 7.628 7.916 ( -0.577 0.970 0.000) 1.129 8.061 ( -10.066 5.608 0.000) 11.523 8.189 ( 4.524 -6.768 0.000) 8.140 8.603 ( 3.653 6.456 0.000) 7.418 8.686 ( 6.096 4.536 0.000) 7.599 8.917 ( 1.963 -0.471 0.000) 2.019 9.125 ( 1.533 2.228 0.000) 2.705 9.230 ( -0.608 3.109 0.000) 3.168 10.276 ( -4.022 -1.096 0.000) 4.168 10.390 ( 0.222 -2.341 0.000) 2.351 10.444 ( 0.334 -3.154 0.000) 3.171 10.557 ( 0.929 1.883 0.000) 2.100 10.717 ( 0.909 -0.698 0.000) 1.146 10.864 ( -3.930 -3.854 0.000) 5.504 11.022 ( 0.205 2.042 0.000) 2.052 11.161 ( 3.725 4.045 0.000) 5.499 11.451 ( -2.072 -1.602 0.000) 2.619 11.559 ( -0.972 -1.170 0.000) 1.521 11.801 ( -0.255 -0.264 0.000) 0.367 11.843 ( -0.332 -0.706 0.000) 0.780 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 28.019 21.526 0.000) 35.333 3.136 ( 23.246 29.413 0.000) 37.490 4.213 ( -4.906 14.608 0.000) 15.409 4.433 ( -15.776 12.061 0.000) 19.858 4.707 ( 30.113 12.909 0.000) 32.764 5.200 ( 10.622 -7.568 0.000) 13.042 5.347 ( 11.661 -3.344 0.000) 12.131 5.476 ( 8.507 -1.687 0.000) 8.672 5.800 ( 1.681 2.028 0.000) 2.634 5.919 ( -4.409 -0.281 0.000) 4.418 5.964 ( -7.356 -7.974 0.000) 10.849 6.165 ( -8.552 -9.061 0.000) 12.459 7.194 ( -4.868 -4.015 0.000) 6.310 7.395 ( -7.277 -0.207 0.000) 7.280 7.557 ( -6.619 -4.476 0.000) 7.990 7.793 ( -14.267 7.959 0.000) 16.337 7.856 ( 0.788 -5.235 0.000) 5.294 7.925 ( -0.298 -1.399 0.000) 1.430 8.316 ( 7.542 -7.714 0.000) 10.788 8.675 ( 2.597 2.286 0.000) 3.460 8.778 ( 3.151 4.666 0.000) 5.630 8.973 ( 2.649 -0.118 0.000) 2.651 9.149 ( 0.336 1.165 0.000) 1.213 9.174 ( -3.476 3.030 0.000) 4.612 10.230 ( -0.176 -0.019 0.000) 0.177 10.387 ( -0.921 -0.925 0.000) 1.306 10.471 ( 2.560 -3.561 0.000) 4.386 10.576 ( 0.644 1.906 0.000) 2.012 10.714 ( -1.225 2.005 0.000) 2.350 10.782 ( -3.938 -4.938 0.000) 6.316 11.046 ( 2.219 0.434 0.000) 2.261 11.220 ( 1.096 1.724 0.000) 2.043 11.413 ( -0.692 0.480 0.000) 0.843 11.544 ( -1.035 -0.370 0.000) 1.099 11.789 ( -0.557 0.393 0.000) 0.681 11.829 ( -0.897 0.884 0.000) 1.259 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.327 ( 25.759 17.688 0.000) 31.247 3.574 ( 17.007 22.173 0.000) 27.944 3.885 ( -17.320 16.748 0.000) 24.093 4.066 ( -19.661 17.149 0.000) 26.089 5.328 ( 18.399 -0.651 0.000) 18.410 5.363 ( 6.523 -4.779 0.000) 8.086 5.611 ( 6.459 -2.275 0.000) 6.848 5.634 ( 6.425 -4.585 0.000) 7.893 5.729 ( 4.145 -4.642 0.000) 6.223 5.814 ( -2.865 -3.067 0.000) 4.197 5.918 ( -5.515 -4.242 0.000) 6.958 6.015 ( -6.887 1.638 0.000) 7.079 7.134 ( 0.429 -1.961 0.000) 2.007 7.236 ( -8.221 -0.643 0.000) 8.246 7.453 ( -1.638 1.405 0.000) 2.158 7.531 ( -9.424 7.544 0.000) 12.071 7.885 ( 1.697 -4.682 0.000) 4.980 7.914 ( -1.028 -3.770 0.000) 3.907 8.484 ( 8.687 -6.416 0.000) 10.799 8.641 ( -5.898 -3.871 0.000) 7.055 8.865 ( 5.496 6.043 0.000) 8.168 8.969 ( -3.745 3.879 0.000) 5.392 9.130 ( 0.812 0.075 0.000) 0.815 9.155 ( -0.817 -0.027 0.000) 0.817 10.267 ( 3.416 0.640 0.000) 3.476 10.343 ( -3.411 0.414 0.000) 3.436 10.538 ( 3.342 -2.680 0.000) 4.284 10.578 ( -0.571 0.986 0.000) 1.140 10.686 ( -0.716 1.900 0.000) 2.030 10.711 ( -2.947 -3.288 0.000) 4.415 11.109 ( 3.836 -0.454 0.000) 3.863 11.188 ( -3.513 -0.412 0.000) 3.537 11.443 ( 3.019 1.745 0.000) 3.487 11.506 ( -2.715 0.895 0.000) 2.859 11.789 ( 0.633 1.017 0.000) 1.198 11.809 ( -1.097 1.231 0.000) 1.649 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 12.850 33.930 0.000) 36.282 2.577 ( 26.115 29.543 0.000) 39.430 3.980 ( 11.795 10.213 0.000) 15.602 4.221 ( 7.074 -20.154 0.000) 21.360 4.512 ( 9.486 21.450 0.000) 23.453 5.195 ( -7.359 13.105 0.000) 15.030 5.346 ( -3.237 7.090 0.000) 7.794 5.595 ( -3.119 13.312 0.000) 13.672 5.761 ( 4.088 11.497 0.000) 12.202 5.964 ( -3.132 -12.725 0.000) 13.105 6.074 ( -4.080 -11.968 0.000) 12.644 6.326 ( -6.802 -8.643 0.000) 10.999 7.261 ( -2.424 -3.722 0.000) 4.442 7.412 ( 0.898 -10.234 0.000) 10.273 7.583 ( -1.908 -12.851 0.000) 12.992 7.720 ( 1.598 -9.373 0.000) 9.509 7.911 ( -0.330 0.989 0.000) 1.042 8.016 ( -3.120 -1.638 0.000) 3.524 8.414 ( -5.163 8.948 0.000) 10.331 8.618 ( 5.734 5.029 0.000) 7.627 8.700 ( 2.315 3.962 0.000) 4.589 8.914 ( -2.726 -1.301 0.000) 3.021 9.135 ( 2.000 2.068 0.000) 2.876 9.210 ( 5.352 1.359 0.000) 5.522 10.278 ( -0.712 -2.571 0.000) 2.668 10.335 ( 0.445 -2.504 0.000) 2.544 10.465 ( -4.013 0.708 0.000) 4.075 10.596 ( 0.150 2.347 0.000) 2.352 10.631 ( 0.428 -3.149 0.000) 3.178 10.868 ( -2.260 -3.831 0.000) 4.448 11.102 ( -1.350 3.449 0.000) 3.704 11.195 ( 2.583 5.319 0.000) 5.913 11.422 ( -1.089 -3.375 0.000) 3.547 11.537 ( 0.870 -2.792 0.000) 2.925 11.776 ( 0.851 -1.211 0.000) 1.480 11.790 ( 1.266 -1.285 0.000) 1.803 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 20.838 29.605 0.000) 36.203 3.177 ( 29.591 25.020 0.000) 38.751 4.293 ( 15.893 6.460 0.000) 17.156 4.418 ( 13.611 -14.445 0.000) 19.847 4.792 ( 17.102 14.959 0.000) 22.722 4.991 ( -12.171 14.395 0.000) 18.851 5.263 ( -3.807 6.727 0.000) 7.730 5.548 ( -1.252 10.190 0.000) 10.267 5.823 ( 0.304 2.098 0.000) 2.120 5.876 ( -5.249 -12.002 0.000) 13.100 5.972 ( -4.312 -5.322 0.000) 6.849 6.164 ( -8.259 -7.023 0.000) 10.841 7.198 ( -3.756 -3.502 0.000) 5.136 7.406 ( -1.585 -8.902 0.000) 9.042 7.555 ( -1.033 -7.483 0.000) 7.554 7.723 ( -0.929 -4.049 0.000) 4.154 7.920 ( -1.528 -0.737 0.000) 1.696 7.974 ( 1.862 -7.576 0.000) 7.802 8.291 ( -7.261 10.786 0.000) 13.002 8.706 ( 0.670 2.760 0.000) 2.840 8.764 ( 5.224 3.240 0.000) 6.147 8.903 ( 2.005 -1.008 0.000) 2.244 9.171 ( 1.226 2.489 0.000) 2.775 9.274 ( 0.367 1.154 0.000) 1.211 10.248 ( -1.711 -1.434 0.000) 2.232 10.359 ( 1.496 -2.723 0.000) 3.107 10.382 ( -2.829 -0.410 0.000) 2.858 10.616 ( 0.856 3.563 0.000) 3.665 10.638 ( 0.686 -5.938 0.000) 5.978 10.819 ( -2.362 -1.470 0.000) 2.782 11.080 ( -0.684 3.617 0.000) 3.681 11.244 ( 1.816 3.293 0.000) 3.761 11.415 ( 0.125 -1.443 0.000) 1.448 11.537 ( -0.302 -1.243 0.000) 1.279 11.789 ( 0.303 -0.719 0.000) 0.780 11.817 ( 1.144 -1.511 0.000) 1.895 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( 23.646 25.145 0.000) 34.517 3.695 ( 21.328 25.163 0.000) 32.985 4.433 ( -2.197 2.112 0.000) 3.048 4.664 ( -9.557 8.605 0.000) 12.860 4.879 ( 17.708 -0.258 0.000) 17.710 5.079 ( 7.106 0.354 0.000) 7.115 5.334 ( 14.106 9.034 0.000) 16.751 5.544 ( 0.396 3.625 0.000) 3.647 5.730 ( -5.965 -5.951 0.000) 8.426 5.759 ( -5.722 -10.862 0.000) 12.277 5.925 ( -4.603 -3.396 0.000) 5.720 6.058 ( 0.113 0.187 0.000) 0.218 7.121 ( -3.156 -2.778 0.000) 4.205 7.362 ( -2.738 -3.602 0.000) 4.524 7.515 ( -2.899 0.665 0.000) 2.974 7.721 ( 1.253 -6.000 0.000) 6.130 7.851 ( -4.828 -1.346 0.000) 5.012 8.006 ( -4.702 2.511 0.000) 5.331 8.180 ( 1.771 -0.843 0.000) 1.961 8.670 ( -4.123 -2.982 0.000) 5.089 8.872 ( 5.019 4.135 0.000) 6.504 8.970 ( 3.806 -0.037 0.000) 3.806 9.179 ( -0.543 1.876 0.000) 1.953 9.232 ( -3.647 2.200 0.000) 4.259 10.233 ( 0.757 0.222 0.000) 0.789 10.370 ( 0.629 -0.848 0.000) 1.056 10.385 ( 1.489 -3.750 0.000) 4.035 10.598 ( -2.249 -3.217 0.000) 3.925 10.672 ( 1.860 0.042 0.000) 1.860 10.778 ( -1.643 1.426 0.000) 2.175 11.079 ( 0.709 2.636 0.000) 2.730 11.247 ( -1.757 0.313 0.000) 1.784 11.432 ( 1.763 1.574 0.000) 2.363 11.535 ( -0.114 -0.429 0.000) 0.444 11.792 ( 0.186 -0.011 0.000) 0.186 11.829 ( 0.041 -0.736 0.000) 0.738 ======================= Grid point 31 (17/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.728 ( 22.351 21.232 0.000) 30.828 4.026 ( 5.886 21.736 0.000) 22.519 4.243 ( -7.913 17.087 0.000) 18.831 4.415 ( -12.831 16.030 0.000) 20.532 5.198 ( 9.139 -10.611 0.000) 14.004 5.232 ( 8.232 -8.512 0.000) 11.842 5.484 ( -3.854 -10.946 0.000) 11.604 5.510 ( -2.173 -7.471 0.000) 7.781 5.672 ( 0.851 -2.062 0.000) 2.231 5.748 ( -3.107 -2.097 0.000) 3.748 5.898 ( 10.748 4.452 0.000) 11.633 6.068 ( -2.597 1.165 0.000) 2.846 7.112 ( 3.404 0.523 0.000) 3.444 7.252 ( -8.315 1.835 0.000) 8.515 7.512 ( 4.226 3.737 0.000) 5.642 7.669 ( -9.594 2.724 0.000) 9.973 7.793 ( 2.921 -2.406 0.000) 3.784 7.875 ( -5.101 1.969 0.000) 5.468 8.329 ( 9.906 -8.507 0.000) 13.058 8.531 ( -9.203 -7.094 0.000) 11.620 8.969 ( 4.424 3.925 0.000) 5.915 9.023 ( 0.223 1.383 0.000) 1.401 9.153 ( -0.993 1.839 0.000) 2.090 9.170 ( -2.023 1.603 0.000) 2.581 10.280 ( 3.390 0.677 0.000) 3.457 10.347 ( -2.665 0.385 0.000) 2.693 10.449 ( 4.162 -5.145 0.000) 6.618 10.534 ( -3.879 -4.979 0.000) 6.312 10.708 ( 1.850 2.735 0.000) 3.302 10.746 ( -1.775 3.188 0.000) 3.649 11.115 ( 2.870 0.748 0.000) 2.966 11.186 ( -3.739 -0.306 0.000) 3.752 11.479 ( 2.517 1.901 0.000) 3.154 11.521 ( -1.431 0.749 0.000) 1.615 11.802 ( 0.826 0.250 0.000) 0.863 11.821 ( -0.805 -0.060 0.000) 0.807 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( 10.415 31.494 0.000) 33.172 3.159 ( 19.683 27.785 0.000) 34.050 3.677 ( 16.030 -23.672 0.000) 28.589 3.730 ( 8.147 -27.506 0.000) 28.688 5.280 ( 2.419 35.124 0.000) 35.207 5.454 ( -6.468 11.591 0.000) 13.273 5.537 ( -1.936 11.908 0.000) 12.065 5.692 ( -3.961 -9.861 0.000) 10.626 5.762 ( -3.568 -9.577 0.000) 10.220 5.820 ( -2.144 -5.038 0.000) 5.475 5.941 ( 0.104 4.285 0.000) 4.287 6.131 ( -4.449 -10.701 0.000) 11.589 7.211 ( -2.463 -1.832 0.000) 3.070 7.230 ( -0.852 -5.367 0.000) 5.434 7.403 ( 2.207 -2.201 0.000) 3.117 7.501 ( 4.638 -10.082 0.000) 11.098 7.951 ( -2.996 2.227 0.000) 3.733 7.989 ( -3.359 -1.482 0.000) 3.671 8.597 ( -2.594 8.338 0.000) 8.732 8.705 ( 1.768 -0.187 0.000) 1.778 8.735 ( 2.889 3.116 0.000) 4.249 8.841 ( -1.072 -5.420 0.000) 5.525 9.185 ( 2.616 2.507 0.000) 3.623 9.219 ( 3.769 -0.615 0.000) 3.819 10.259 ( -0.446 0.641 0.000) 0.781 10.290 ( 0.040 -2.028 0.000) 2.029 10.486 ( -3.617 1.560 0.000) 3.939 10.539 ( -1.558 -3.702 0.000) 4.017 10.686 ( 0.321 4.664 0.000) 4.675 10.783 ( -0.553 -4.625 0.000) 4.658 11.178 ( -0.737 4.076 0.000) 4.142 11.249 ( 0.222 -1.514 0.000) 1.531 11.395 ( 1.302 2.126 0.000) 2.493 11.468 ( 1.852 -3.913 0.000) 4.329 11.763 ( 0.702 -0.044 0.000) 0.703 11.770 ( 0.854 -0.713 0.000) 1.113 ======================= Grid point 38 (19/45) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.392 ( 16.761 28.629 0.000) 33.175 3.657 ( 26.481 21.888 0.000) 34.356 3.951 ( 13.559 -24.027 0.000) 27.588 4.099 ( 23.302 -19.384 0.000) 30.310 5.273 ( -9.012 16.076 0.000) 18.429 5.321 ( -2.521 17.595 0.000) 17.774 5.493 ( -1.822 10.906 0.000) 11.057 5.584 ( -6.070 -9.403 0.000) 11.192 5.669 ( -4.304 -5.946 0.000) 7.340 5.770 ( -2.250 2.681 0.000) 3.500 5.935 ( -1.689 -1.975 0.000) 2.599 6.041 ( -2.748 -7.092 0.000) 7.606 7.148 ( -3.210 -0.852 0.000) 3.322 7.216 ( -0.195 -8.063 0.000) 8.065 7.479 ( 4.981 2.247 0.000) 5.464 7.605 ( 4.846 -8.005 0.000) 9.358 7.885 ( -2.793 -0.046 0.000) 2.794 7.908 ( -4.401 -1.508 0.000) 4.652 8.511 ( -6.044 10.199 0.000) 11.855 8.677 ( -4.152 -5.510 0.000) 6.899 8.829 ( 5.504 2.991 0.000) 6.264 8.877 ( 4.008 -1.679 0.000) 4.346 9.227 ( 1.036 2.844 0.000) 3.027 9.273 ( 0.815 -1.311 0.000) 1.544 10.241 ( -0.860 1.001 0.000) 1.319 10.287 ( -0.441 -3.305 0.000) 3.334 10.422 ( -1.772 3.409 0.000) 3.842 10.514 ( -0.910 -5.597 0.000) 5.671 10.699 ( 0.967 4.177 0.000) 4.287 10.775 ( -0.158 -3.095 0.000) 3.099 11.164 ( -0.750 4.453 0.000) 4.516 11.246 ( -0.613 -3.023 0.000) 3.084 11.433 ( 2.208 3.107 0.000) 3.812 11.498 ( 1.156 -2.745 0.000) 2.978 11.780 ( 0.820 0.006 0.000) 0.820 11.791 ( 1.082 -0.992 0.000) 1.468 ======================= Grid point 39 (20/45) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.766 ( 19.479 24.628 0.000) 31.401 4.139 ( 20.045 13.107 0.000) 23.950 4.244 ( 14.031 -11.472 0.000) 18.124 4.537 ( 17.205 -15.853 0.000) 23.395 5.061 ( -9.648 15.758 0.000) 18.477 5.221 ( -6.458 11.041 0.000) 12.791 5.378 ( -8.944 -13.392 0.000) 16.104 5.460 ( -7.076 -10.076 0.000) 12.312 5.663 ( 1.615 6.331 0.000) 6.533 5.752 ( -0.015 0.890 0.000) 0.890 5.897 ( 1.232 5.364 0.000) 5.504 6.039 ( 1.354 -4.176 0.000) 4.390 7.109 ( 0.112 2.569 0.000) 2.571 7.233 ( 1.945 -8.335 0.000) 8.559 7.576 ( 2.721 4.970 0.000) 5.666 7.655 ( 0.124 -1.890 0.000) 1.894 7.821 ( -3.540 -0.433 0.000) 3.567 7.890 ( 4.090 -7.332 0.000) 8.395 8.349 ( -9.610 11.317 0.000) 14.847 8.554 ( -8.103 -8.320 0.000) 11.614 8.937 ( 4.933 2.268 0.000) 5.429 8.966 ( 4.318 -0.662 0.000) 4.369 9.222 ( -1.350 2.143 0.000) 2.533 9.251 ( -2.445 -0.389 0.000) 2.476 10.245 ( 1.591 1.322 0.000) 2.068 10.295 ( 1.771 -3.524 0.000) 3.944 10.405 ( -0.773 2.932 0.000) 3.032 10.489 ( -1.872 -5.271 0.000) 5.594 10.727 ( 1.853 3.298 0.000) 3.783 10.779 ( 0.585 -1.450 0.000) 1.564 11.146 ( -0.989 3.753 0.000) 3.881 11.218 ( -2.208 -2.959 0.000) 3.691 11.478 ( 2.187 2.621 0.000) 3.413 11.520 ( 0.999 -1.310 0.000) 1.647 11.794 ( 0.551 0.326 0.000) 0.640 11.808 ( 0.541 -1.069 0.000) 1.198 ======================= Grid point 40 (21/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.152 ( 17.795 19.559 0.000) 26.443 4.400 ( -2.554 6.055 0.000) 6.572 4.467 ( 12.365 8.285 0.000) 14.884 4.638 ( -5.305 2.477 0.000) 5.855 5.026 ( 4.962 -1.595 0.000) 5.212 5.120 ( -3.265 1.333 0.000) 3.526 5.214 ( -3.608 -13.307 0.000) 13.788 5.306 ( -7.760 -11.487 0.000) 13.863 5.685 ( 1.235 2.096 0.000) 2.433 5.721 ( -2.201 -1.229 0.000) 2.521 5.998 ( 5.437 4.070 0.000) 6.792 6.057 ( -0.421 -1.903 0.000) 1.949 7.173 ( 5.818 5.146 0.000) 7.767 7.265 ( -0.843 -2.097 0.000) 2.260 7.555 ( -0.603 1.431 0.000) 1.553 7.621 ( -4.766 -4.302 0.000) 6.420 7.845 ( 6.299 7.042 0.000) 9.448 7.967 ( -1.382 0.135 0.000) 1.389 8.204 ( 0.236 0.686 0.000) 0.725 8.357 ( -10.594 -9.790 0.000) 14.424 9.022 ( 3.073 1.466 0.000) 3.404 9.035 ( 1.979 0.001 0.000) 1.979 9.189 ( -1.253 1.446 0.000) 1.914 9.199 ( -2.107 0.636 0.000) 2.201 10.301 ( 3.531 1.682 0.000) 3.912 10.356 ( 3.830 -3.786 0.000) 5.386 10.370 ( -2.810 2.042 0.000) 3.474 10.434 ( -3.533 -4.280 0.000) 5.550 10.768 ( 1.849 2.464 0.000) 3.081 10.789 ( -0.054 0.618 0.000) 0.621 11.135 ( 0.346 1.296 0.000) 1.341 11.166 ( -2.486 -1.538 0.000) 2.923 11.517 ( 1.489 1.585 0.000) 2.175 11.532 ( 0.020 0.109 0.000) 0.111 11.804 ( 0.475 0.096 0.000) 0.485 11.811 ( -0.198 -0.611 0.000) 0.642 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 25.238 25.238 25.238) 43.713 1.585 ( 24.768 24.768 24.768) 42.899 2.283 ( 36.215 36.215 36.215) 62.726 4.730 ( -1.018 -1.018 -1.018) 1.764 4.801 ( 0.663 0.663 0.663) 1.149 4.905 ( 1.838 1.838 1.838) 3.183 4.966 ( 4.056 4.056 4.056) 7.026 5.301 ( 0.771 0.771 0.771) 1.335 5.348 ( 3.232 3.232 3.232) 5.599 6.359 ( -5.531 -5.531 -5.531) 9.580 6.414 ( -6.314 -6.314 -6.314) 10.937 6.533 ( -5.366 -5.366 -5.366) 9.294 7.488 ( -4.053 -4.053 -4.053) 7.020 7.640 ( -2.122 -2.122 -2.122) 3.675 7.769 ( -1.839 -1.839 -1.839) 3.186 7.915 ( 0.212 0.212 0.212) 0.368 7.969 ( -2.073 -2.073 -2.073) 3.591 8.062 ( -3.271 -3.271 -3.271) 5.666 8.345 ( 2.564 2.564 2.564) 4.442 8.406 ( 3.579 3.579 3.579) 6.199 8.489 ( 1.063 1.063 1.063) 1.841 8.867 ( 0.172 0.172 0.172) 0.298 9.126 ( 2.345 2.345 2.345) 4.061 9.136 ( 2.855 2.855 2.855) 4.945 10.368 ( -3.172 -3.172 -3.172) 5.494 10.422 ( -1.159 -1.159 -1.159) 2.007 10.495 ( -0.270 -0.270 -0.270) 0.468 10.556 ( -0.160 -0.160 -0.160) 0.276 10.677 ( 0.481 0.481 0.481) 0.833 10.975 ( 4.194 4.194 4.194) 7.264 10.980 ( -2.192 -2.192 -2.192) 3.798 11.039 ( -0.293 -0.293 -0.293) 0.508 11.499 ( -1.657 -1.657 -1.657) 2.870 11.615 ( -1.597 -1.597 -1.597) 2.766 11.802 ( 0.621 0.621 0.621) 1.075 11.881 ( -0.367 -0.367 -0.367) 0.635 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 27.209 20.723 20.496) 39.873 2.167 ( 28.407 21.295 22.574) 42.071 3.250 ( 53.069 19.075 18.393) 59.316 4.606 ( -13.131 3.065 6.832) 15.116 4.666 ( -9.343 4.141 4.860) 11.316 5.026 ( 8.577 5.202 -6.728) 12.078 5.152 ( 9.975 -5.161 2.593) 11.526 5.349 ( 7.423 1.545 -1.486) 7.726 5.503 ( 10.652 0.760 3.398) 11.206 6.184 ( -11.674 -3.378 -3.663) 12.693 6.247 ( -9.103 -5.522 -4.696) 11.637 6.411 ( -6.641 -6.458 -7.233) 11.753 7.374 ( -6.312 -0.692 -2.380) 6.781 7.565 ( -7.024 -3.157 0.905) 7.754 7.726 ( -1.979 -3.665 -5.360) 6.788 7.842 ( -5.484 1.394 -0.694) 5.701 7.920 ( -2.895 -0.924 -2.610) 4.006 8.032 ( -2.535 -5.531 -0.015) 6.085 8.337 ( 1.452 4.658 -0.253) 4.886 8.521 ( 4.477 -0.942 4.535) 6.441 8.586 ( 7.877 2.837 -0.162) 8.374 8.900 ( 2.219 0.118 -0.626) 2.309 9.143 ( 0.523 2.982 2.166) 3.722 9.186 ( 1.223 1.244 3.739) 4.126 10.294 ( -3.644 -2.991 -1.488) 4.943 10.403 ( -0.956 -0.562 -1.882) 2.185 10.483 ( -0.744 1.123 -0.061) 1.349 10.557 ( 0.861 0.779 0.851) 1.440 10.686 ( -0.365 0.166 -0.110) 0.416 10.917 ( -3.411 -2.062 -2.409) 4.658 11.032 ( 1.400 -0.304 0.685) 1.588 11.098 ( 5.465 1.516 1.477) 5.860 11.459 ( -2.464 -1.651 -1.487) 3.318 11.582 ( -1.396 -0.553 -0.533) 1.594 11.806 ( -0.286 0.614 0.552) 0.874 11.848 ( -2.438 1.016 0.905) 2.792 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 29.151 14.042 15.553) 35.901 2.744 ( 28.556 17.878 19.002) 38.680 4.076 ( 5.463 9.125 11.510) 15.671 4.290 ( -17.204 6.729 6.184) 19.481 4.588 ( 22.840 7.319 9.236) 25.701 5.206 ( 9.066 0.823 -6.730) 11.321 5.353 ( 10.804 -0.253 -1.516) 10.913 5.565 ( 11.520 -3.336 -3.193) 12.412 5.746 ( 10.719 -0.046 2.908) 11.107 5.932 ( -11.700 -2.543 -3.015) 12.347 6.051 ( -10.036 -2.775 -3.167) 10.883 6.263 ( -8.040 -5.885 -6.329) 11.804 7.256 ( -5.027 -0.927 -1.176) 5.246 7.391 ( -9.063 -1.957 -0.636) 9.294 7.596 ( -10.916 0.690 -2.251) 11.167 7.701 ( -9.498 -0.494 1.576) 9.641 7.876 ( 0.640 -2.687 -2.357) 3.631 7.989 ( -1.422 -2.903 -1.268) 3.472 8.434 ( 7.263 0.544 -2.015) 7.557 8.623 ( 5.581 0.544 3.884) 6.821 8.711 ( 3.577 1.634 0.497) 3.964 8.924 ( -0.752 0.784 -2.644) 2.858 9.146 ( 0.381 1.018 1.837) 2.135 9.207 ( 0.816 -0.215 4.747) 4.821 10.242 ( -1.112 -1.738 -0.380) 2.098 10.371 ( -2.205 1.499 -0.740) 2.767 10.482 ( 0.710 1.307 -2.298) 2.738 10.584 ( 0.988 -0.337 1.576) 1.890 10.654 ( -1.793 1.647 -0.800) 2.562 10.847 ( -3.533 -2.218 -1.779) 4.535 11.073 ( 2.842 -1.949 -0.023) 3.446 11.203 ( 4.072 0.432 1.273) 4.288 11.407 ( -2.093 -0.521 -0.331) 2.182 11.551 ( -2.021 0.663 0.473) 2.179 11.789 ( -1.241 0.751 0.878) 1.695 11.806 ( -1.360 1.555 0.866) 2.240 ======================= Grid point 94 (25/45) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 27.212 8.802 13.240) 31.516 3.308 ( 26.230 13.769 14.042) 32.784 3.752 ( -22.479 7.998 12.795) 27.074 3.862 ( -24.010 11.621 9.818) 28.425 5.310 ( 29.567 2.281 1.889) 29.715 5.391 ( 8.941 -3.313 -5.034) 10.782 5.595 ( 12.979 2.044 -2.127) 13.310 5.661 ( -6.370 -2.127 -3.574) 7.608 5.779 ( -5.805 0.370 -4.470) 7.335 5.804 ( -1.006 -1.879 -2.640) 3.394 5.926 ( -0.553 -0.630 1.158) 1.430 6.084 ( -10.062 -3.905 -2.681) 11.121 7.180 ( -1.713 -2.025 -0.291) 2.668 7.228 ( -6.052 -0.928 -2.616) 6.658 7.426 ( -2.970 2.430 1.601) 4.158 7.496 ( -8.718 -0.258 4.129) 9.650 7.917 ( 2.456 -3.039 -3.518) 5.257 7.960 ( -1.709 -2.833 -2.814) 4.343 8.594 ( 7.740 -1.317 -0.243) 7.855 8.711 ( -2.458 -1.316 1.334) 3.091 8.744 ( 5.128 2.847 0.947) 5.942 8.857 ( -5.210 1.813 -2.317) 5.983 9.175 ( 2.121 -0.811 2.526) 3.397 9.209 ( -0.820 -0.921 3.412) 3.628 10.256 ( 2.287 0.182 -0.226) 2.305 10.316 ( -3.165 1.675 -0.352) 3.598 10.504 ( 1.513 1.666 -2.848) 3.630 10.550 ( -2.932 1.143 -1.060) 3.321 10.685 ( 3.816 -0.233 0.512) 3.857 10.769 ( -4.159 -1.475 -0.126) 4.415 11.144 ( 3.945 -2.462 -0.057) 4.651 11.218 ( -2.620 -2.341 0.112) 3.516 11.417 ( 3.204 1.934 1.315) 3.967 11.493 ( -3.608 1.723 1.327) 4.213 11.775 ( 0.021 1.038 0.745) 1.278 11.785 ( -0.825 1.311 0.643) 1.677 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 22.811 22.880 22.135) 39.163 2.725 ( 27.024 28.168 9.266) 40.120 3.818 ( 35.743 35.029 15.565) 52.410 4.644 ( -2.961 -1.825 3.035) 4.616 4.772 ( -6.418 4.644 3.984) 8.867 4.949 ( 9.051 -6.226 3.762) 11.612 5.226 ( 3.892 4.815 -0.601) 6.221 5.331 ( 2.385 2.916 0.185) 3.771 5.628 ( 8.437 9.823 -0.872) 12.978 6.072 ( -8.159 -9.517 -3.498) 13.015 6.099 ( -8.524 -6.870 -2.813) 11.303 6.257 ( -7.244 -7.914 -6.750) 12.675 7.304 ( -4.491 -5.257 0.579) 6.938 7.519 ( -6.436 -3.960 -1.930) 7.799 7.622 ( -3.310 -4.099 -4.544) 6.957 7.831 ( -1.557 -5.856 -2.015) 6.386 7.878 ( -0.989 -1.066 -2.082) 2.539 7.999 ( -3.775 1.914 -2.992) 5.183 8.324 ( -0.119 -3.477 9.039) 9.685 8.593 ( 2.180 6.641 -1.245) 7.099 8.658 ( 6.895 3.956 -2.270) 8.267 8.911 ( 1.320 0.424 0.229) 1.405 9.169 ( 0.887 0.314 2.905) 3.053 9.233 ( -0.025 2.415 0.255) 2.428 10.250 ( -2.401 -1.549 -1.954) 3.461 10.377 ( -0.379 -1.462 -0.658) 1.648 10.483 ( 0.051 -1.224 2.431) 2.722 10.575 ( 1.016 1.375 1.906) 2.560 10.695 ( 0.643 -0.129 -1.881) 1.992 10.854 ( -3.656 -3.480 -1.053) 5.156 11.030 ( 0.047 0.810 0.455) 0.931 11.161 ( 3.771 4.013 0.362) 5.519 11.431 ( -1.422 -1.261 -1.144) 2.218 11.567 ( -0.603 -0.692 0.345) 0.981 11.811 ( -0.161 -0.139 0.734) 0.764 11.851 ( -0.608 -0.803 0.575) 1.160 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 25.057 19.217 16.621) 35.685 3.229 ( 23.366 26.682 9.021) 36.596 4.312 ( -6.311 12.576 9.173) 16.797 4.482 ( -12.198 11.693 5.027) 17.630 4.793 ( 26.764 11.955 7.993) 30.383 5.170 ( 8.977 -5.934 -2.959) 11.160 5.355 ( 10.448 1.508 0.195) 10.558 5.463 ( 8.885 -4.377 -0.740) 9.932 5.774 ( -0.194 -0.011 -2.285) 2.294 5.891 ( -4.395 -0.835 -2.619) 5.183 5.950 ( -5.906 -6.616 -1.343) 8.970 6.121 ( -5.783 -6.695 -4.056) 9.733 7.202 ( -5.041 -4.148 0.637) 6.559 7.363 ( -7.871 -0.641 -3.008) 8.451 7.550 ( -4.634 -3.828 -0.672) 6.048 7.779 ( -10.375 6.124 -1.652) 12.160 7.812 ( -0.178 -3.501 -3.826) 5.189 7.917 ( -1.981 -2.955 0.425) 3.583 8.375 ( 5.364 -6.185 4.515) 9.349 8.661 ( 3.563 2.542 -1.063) 4.504 8.766 ( 3.221 3.538 -1.423) 4.992 8.934 ( 0.532 0.071 -2.452) 2.510 9.170 ( -1.093 1.047 0.981) 1.804 9.208 ( -1.099 0.684 2.807) 3.091 10.225 ( 0.421 -0.004 -0.309) 0.522 10.376 ( -0.423 -0.716 -0.778) 1.138 10.492 ( 1.198 -0.998 1.517) 2.175 10.591 ( 0.249 1.121 1.478) 1.871 10.695 ( -0.748 1.906 -1.611) 2.606 10.780 ( -3.352 -3.721 -0.176) 5.011 11.050 ( 1.985 -0.112 0.194) 1.998 11.216 ( 0.774 0.968 -0.294) 1.274 11.414 ( 0.456 1.036 0.484) 1.231 11.556 ( -0.822 0.001 0.955) 1.260 11.800 ( -0.636 0.347 0.947) 1.192 11.833 ( -0.988 0.773 0.340) 1.299 ======================= Grid point 103 (28/45) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.458 ( 23.492 15.933 11.977) 30.809 3.665 ( 16.763 20.180 8.916) 27.708 3.990 ( -16.094 14.851 9.741) 23.967 4.155 ( -18.595 16.311 8.653) 26.205 5.314 ( 10.237 -3.039 -2.901) 11.065 5.344 ( 10.703 -2.489 -0.601) 11.005 5.582 ( 5.740 -3.099 -2.951) 7.160 5.631 ( 8.098 -1.853 -1.127) 8.383 5.681 ( -1.311 -5.299 -2.402) 5.964 5.789 ( -4.230 -3.513 -3.632) 6.590 5.904 ( 0.438 -1.403 0.339) 1.509 6.052 ( -4.524 1.989 2.026) 5.342 7.137 ( -0.179 -2.102 0.471) 2.162 7.213 ( -6.644 0.296 -2.002) 6.946 7.469 ( -1.492 1.197 1.443) 2.396 7.546 ( -9.241 6.291 1.522) 11.282 7.842 ( 2.180 -4.149 -3.915) 6.107 7.884 ( -1.811 -4.243 -2.369) 5.186 8.517 ( 7.897 -6.268 2.682) 10.433 8.658 ( -4.792 -3.975 1.491) 6.402 8.830 ( 4.274 4.968 -2.829) 7.138 8.912 ( -3.009 3.258 -4.370) 6.226 9.162 ( 0.957 -0.314 1.995) 2.235 9.190 ( -1.237 -0.750 2.498) 2.887 10.267 ( 3.410 0.874 0.117) 3.522 10.340 ( -3.109 0.673 -0.189) 3.186 10.533 ( 2.433 -0.065 -0.511) 2.487 10.576 ( -1.653 0.904 -0.208) 1.895 10.687 ( 0.608 1.211 0.302) 1.389 10.722 ( -2.494 -2.616 1.051) 3.764 11.108 ( 3.629 -0.810 -0.122) 3.720 11.183 ( -3.346 -0.855 -0.439) 3.482 11.458 ( 3.299 2.002 1.519) 4.147 11.522 ( -2.605 1.126 1.459) 3.191 11.797 ( 0.423 0.967 0.686) 1.259 11.813 ( -0.999 1.167 0.402) 1.588 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( 19.164 25.994 15.695) 35.907 3.257 ( 27.034 24.667 7.857) 37.430 4.370 ( 13.382 -0.836 6.820) 15.043 4.477 ( 14.423 -9.997 6.078) 18.571 4.839 ( 12.933 18.149 4.623) 22.760 5.028 ( -9.020 10.260 3.340) 14.064 5.312 ( -1.719 7.958 3.788) 8.979 5.508 ( -1.732 10.012 -3.508) 10.749 5.780 ( -1.827 -2.308 -3.336) 4.449 5.863 ( -2.645 -6.475 -1.204) 7.097 5.964 ( -4.820 -5.173 -1.444) 7.216 6.119 ( -6.424 -5.026 -4.059) 9.111 7.204 ( -3.883 -4.197 0.508) 5.740 7.369 ( -1.419 -8.662 -3.502) 9.450 7.559 ( -1.871 -5.316 0.054) 5.636 7.707 ( -0.628 -4.455 -0.944) 4.597 7.846 ( -0.673 -2.202 -4.923) 5.435 7.975 ( 0.314 -4.335 -1.028) 4.466 8.353 ( -5.834 6.912 5.010) 10.340 8.701 ( -0.029 3.040 -1.222) 3.276 8.743 ( 5.564 4.234 -1.519) 7.154 8.899 ( 0.277 -1.774 -0.073) 1.797 9.179 ( 1.138 1.037 0.512) 1.622 9.264 ( 0.367 0.590 -0.918) 1.151 10.230 ( -0.567 -0.218 -1.026) 1.192 10.352 ( -0.760 -1.384 0.455) 1.643 10.448 ( -0.664 -1.349 4.196) 4.458 10.622 ( 1.370 2.115 0.616) 2.594 10.641 ( 0.087 -3.857 0.375) 3.876 10.809 ( -1.883 -1.353 -1.119) 2.575 11.068 ( -0.328 2.841 -1.036) 3.042 11.232 ( 1.103 2.034 -1.134) 2.577 11.413 ( 0.948 0.107 0.449) 1.054 11.553 ( 0.004 -0.905 1.170) 1.479 11.801 ( 0.254 -0.709 0.954) 1.215 11.825 ( 0.830 -1.421 0.727) 1.799 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.389 ( 21.708 22.642 12.531) 33.777 3.748 ( 21.043 23.895 5.193) 32.260 4.486 ( -2.184 0.894 4.886) 5.426 4.711 ( -8.779 8.246 4.574) 12.884 4.913 ( 16.451 -3.723 2.928) 17.120 5.094 ( 5.481 3.866 1.769) 6.937 5.399 ( 10.932 6.785 4.832) 13.744 5.507 ( 1.281 4.251 -3.047) 5.385 5.678 ( -5.168 -6.616 -2.673) 8.811 5.783 ( -5.240 -7.405 0.219) 9.074 5.880 ( -3.998 -2.840 -3.418) 5.978 6.069 ( 1.643 1.169 0.349) 2.047 7.122 ( -3.289 -3.056 0.318) 4.501 7.336 ( -2.152 -2.677 -2.399) 4.190 7.511 ( -2.408 0.526 -0.490) 2.513 7.702 ( 0.419 -5.226 -1.722) 5.518 7.821 ( -2.229 -2.182 -3.324) 4.558 7.965 ( -4.234 3.298 -1.417) 5.551 8.250 ( -0.930 -2.697 5.041) 5.792 8.670 ( -3.551 -2.492 0.050) 4.338 8.847 ( 4.204 4.132 -2.909) 6.573 8.933 ( 2.858 0.067 -2.699) 3.931 9.185 ( -0.589 0.772 -0.197) 0.991 9.230 ( -2.921 0.867 -0.039) 3.047 10.235 ( 1.469 0.940 0.403) 1.790 10.357 ( 0.979 -1.115 0.466) 1.556 10.447 ( 0.422 -2.417 3.883) 4.594 10.603 ( -2.119 -2.869 0.358) 3.585 10.677 ( 1.980 0.398 0.727) 2.146 10.774 ( -1.513 1.498 -0.436) 2.173 11.070 ( 0.785 2.032 -0.860) 2.342 11.229 ( -1.678 -0.315 -1.693) 2.404 11.446 ( 2.350 2.267 1.602) 3.637 11.555 ( 0.024 -0.111 1.771) 1.774 11.802 ( 0.063 -0.061 0.929) 0.933 11.834 ( -0.036 -0.616 0.381) 0.725 ======================= Grid point 112 (31/45) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.823 ( 20.467 19.442 8.988) 29.625 4.082 ( 6.686 20.321 5.401) 22.063 4.310 ( -6.947 15.278 6.399) 17.962 4.481 ( -12.600 14.728 6.242) 20.362 5.183 ( 8.121 -9.641 -1.437) 12.687 5.236 ( 6.332 -7.441 0.248) 9.774 5.469 ( -2.831 -10.319 -1.485) 10.803 5.504 ( -1.124 -7.000 -0.954) 7.154 5.641 ( -0.117 -1.103 -1.992) 2.281 5.707 ( -4.559 -2.133 -3.836) 6.328 5.941 ( 11.351 4.440 3.521) 12.687 6.092 ( -1.932 0.689 1.537) 2.563 7.116 ( 3.606 0.784 0.755) 3.766 7.245 ( -7.075 2.389 -0.376) 7.477 7.519 ( 4.394 3.488 0.614) 5.644 7.667 ( -7.436 1.244 -0.525) 7.557 7.775 ( 0.740 -1.143 -1.727) 2.199 7.835 ( -4.850 3.027 -2.854) 6.390 8.351 ( 8.719 -9.697 1.985) 13.190 8.540 ( -8.826 -7.843 0.943) 11.845 8.928 ( 3.738 4.365 -3.931) 6.962 8.974 ( -0.005 2.602 -3.956) 4.735 9.164 ( -0.487 0.382 0.052) 0.622 9.182 ( -1.724 -0.080 0.891) 1.943 10.289 ( 3.446 1.288 0.968) 3.804 10.352 ( -2.091 0.746 0.721) 2.335 10.479 ( 2.936 -4.186 2.443) 5.666 10.547 ( -3.305 -4.108 1.064) 5.379 10.712 ( 1.604 2.403 0.546) 2.940 10.744 ( -1.539 3.149 -0.063) 3.506 11.106 ( 2.770 0.347 -0.916) 2.938 11.173 ( -3.448 -0.646 -1.266) 3.729 11.500 ( 2.676 2.194 2.085) 4.040 11.543 ( -1.387 1.031 2.092) 2.714 11.809 ( 0.664 0.257 0.667) 0.976 11.825 ( -0.727 0.017 0.429) 0.844 ======================= Grid point 119 (32/45) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 16.152 25.342 9.707) 31.581 3.720 ( 23.297 19.177 6.497) 30.866 4.032 ( 14.392 -19.412 7.646) 25.346 4.186 ( 20.475 -18.643 8.207) 28.881 5.243 ( -8.946 11.962 -1.954) 15.065 5.331 ( -1.423 14.352 0.619) 14.436 5.521 ( -6.037 0.789 0.918) 6.157 5.581 ( -3.507 3.270 -0.353) 4.807 5.694 ( -2.918 -3.271 2.042) 4.836 5.747 ( -2.295 1.615 -2.093) 3.501 5.915 ( -2.124 -0.443 -1.640) 2.720 6.045 ( -0.304 -5.671 0.822) 5.738 7.144 ( -2.891 -1.120 -0.153) 3.104 7.202 ( 0.396 -6.947 -1.287) 7.077 7.484 ( 3.969 0.993 0.659) 4.144 7.590 ( 4.491 -7.485 -1.217) 8.813 7.839 ( -3.551 1.914 -3.717) 5.485 7.895 ( -3.085 -3.312 -1.746) 4.851 8.531 ( -5.942 9.289 1.732) 11.161 8.686 ( -4.151 -4.944 0.633) 6.487 8.814 ( 5.033 2.765 -1.394) 5.909 8.858 ( 2.673 -1.831 -1.722) 3.669 9.215 ( 0.882 2.246 -1.177) 2.685 9.255 ( 0.575 -1.433 -1.555) 2.191 10.249 ( -0.149 2.098 0.886) 2.282 10.305 ( -0.475 -3.030 1.572) 3.446 10.457 ( -1.398 2.216 3.030) 4.005 10.530 ( -0.830 -4.859 1.555) 5.169 10.701 ( 1.120 3.840 0.163) 4.004 10.770 ( 0.198 -2.736 -0.580) 2.804 11.140 ( -0.402 4.043 -1.983) 4.521 11.217 ( -0.415 -3.065 -2.412) 3.922 11.454 ( 2.189 3.394 1.928) 4.475 11.519 ( 1.222 -2.582 1.743) 3.346 11.791 ( 0.731 -0.022 0.986) 1.228 11.801 ( 0.893 -0.918 0.948) 1.593 ======================= Grid point 120 (33/45) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.850 ( 18.358 22.243 8.092) 29.954 4.158 ( 18.964 9.546 2.639) 21.394 4.326 ( 13.290 -6.858 7.028) 16.524 4.582 ( 15.875 -15.276 4.311) 22.449 5.050 ( -8.637 13.537 -0.302) 16.060 5.243 ( -6.239 6.437 0.769) 8.997 5.365 ( -8.513 -9.033 0.315) 12.416 5.478 ( -6.826 -6.345 0.370) 9.327 5.661 ( -1.077 2.587 -0.684) 2.885 5.727 ( -1.239 -1.117 -2.632) 3.116 5.916 ( 4.107 8.685 2.441) 9.912 6.061 ( 1.280 -3.505 1.660) 4.084 7.111 ( 0.569 2.857 0.653) 2.986 7.231 ( 2.401 -7.385 0.083) 7.766 7.564 ( 2.508 4.341 -1.105) 5.134 7.638 ( 0.144 -2.111 -1.441) 2.560 7.790 ( -1.487 0.568 -2.902) 3.310 7.883 ( 3.603 -7.485 -0.552) 8.325 8.360 ( -10.528 10.049 1.210) 14.604 8.556 ( -8.666 -8.324 0.411) 12.024 8.915 ( 4.613 2.239 -2.637) 5.766 8.936 ( 4.437 -0.086 -2.561) 5.124 9.207 ( -1.394 1.339 -1.580) 2.497 9.231 ( -2.475 -0.729 -1.704) 3.092 10.265 ( 1.951 2.057 1.828) 3.374 10.317 ( 1.870 -2.766 2.083) 3.935 10.438 ( -1.007 1.783 2.882) 3.536 10.507 ( -1.746 -4.707 1.608) 5.272 10.731 ( 1.799 3.142 0.359) 3.638 10.779 ( 0.650 -1.222 -0.068) 1.386 11.127 ( -0.763 3.400 -1.716) 3.884 11.194 ( -1.852 -2.878 -2.108) 4.019 11.501 ( 2.316 2.778 2.171) 4.218 11.544 ( 1.141 -1.271 2.177) 2.767 11.803 ( 0.451 0.271 0.860) 1.008 11.816 ( 0.444 -0.931 0.681) 1.237 ======================= Grid point 121 (34/45) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.213 ( 16.618 18.027 5.896) 25.217 4.437 ( 0.575 6.776 3.574) 7.682 4.508 ( 9.140 6.781 3.927) 12.039 4.676 ( -5.224 1.235 3.638) 6.484 5.027 ( 5.297 -1.213 0.333) 5.445 5.133 ( -4.532 -1.052 0.676) 4.701 5.225 ( -2.004 -9.659 1.603) 9.994 5.325 ( -7.839 -10.209 1.370) 12.943 5.656 ( 0.695 1.868 -2.715) 3.368 5.686 ( -2.089 -0.864 -3.251) 3.960 6.025 ( 4.631 3.221 2.001) 5.985 6.075 ( -0.472 -1.914 1.155) 2.285 7.181 ( 5.728 5.144 1.271) 7.803 7.267 ( -0.716 -1.634 0.591) 1.879 7.558 ( -0.018 0.978 -0.030) 0.979 7.612 ( -3.594 -3.865 -0.990) 5.370 7.836 ( 6.765 7.954 -0.782) 10.471 7.970 ( -0.930 1.703 0.757) 2.083 8.187 ( -0.840 -1.224 -1.407) 2.045 8.346 ( -11.265 -10.794 -0.616) 15.614 8.996 ( 3.080 2.180 -2.751) 4.670 9.010 ( 2.095 0.761 -2.269) 3.181 9.172 ( -1.425 0.411 -2.042) 2.523 9.180 ( -2.019 -0.258 -1.608) 2.594 10.323 ( 3.465 2.219 2.062) 4.602 10.368 ( 1.704 -0.474 1.602) 2.386 10.407 ( -0.950 -1.065 2.967) 3.292 10.456 ( -3.178 -4.105 2.028) 5.573 10.769 ( 1.702 2.395 0.164) 2.943 10.788 ( -0.064 0.713 -0.005) 0.716 11.120 ( 0.424 1.101 -1.493) 1.903 11.149 ( -2.247 -1.570 -1.637) 3.193 11.542 ( 1.578 1.683 2.431) 3.352 11.558 ( 0.062 0.164 2.450) 2.457 11.811 ( 0.398 0.097 0.701) 0.812 11.818 ( -0.195 -0.524 0.619) 0.834 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( 21.407 21.407 21.407) 37.078 2.989 ( 21.177 21.177 21.177) 36.680 4.262 ( 26.247 26.247 26.247) 45.460 4.696 ( 1.102 1.102 1.102) 1.908 4.867 ( 1.456 1.456 1.456) 2.521 4.965 ( 0.375 0.375 0.375) 0.650 5.272 ( 5.892 5.892 5.892) 10.205 5.332 ( 0.001 0.001 0.001) 0.001 5.668 ( 5.425 5.425 5.425) 9.396 5.967 ( -7.266 -7.266 -7.266) 12.585 6.011 ( -5.674 -5.674 -5.674) 9.828 6.105 ( -6.692 -6.692 -6.692) 11.591 7.281 ( -3.140 -3.140 -3.140) 5.438 7.452 ( -6.668 -6.668 -6.668) 11.550 7.528 ( -1.675 -1.675 -1.675) 2.901 7.773 ( -3.421 -3.421 -3.421) 5.925 7.848 ( -2.183 -2.183 -2.183) 3.781 7.971 ( 0.315 0.315 0.315) 0.545 8.477 ( 0.853 0.853 0.853) 1.477 8.523 ( 0.597 0.597 0.597) 1.035 8.674 ( 3.422 3.422 3.422) 5.928 8.922 ( 0.210 0.210 0.210) 0.364 9.197 ( -0.483 -0.483 -0.483) 0.836 9.243 ( 0.721 0.721 0.721) 1.249 10.219 ( -0.740 -0.740 -0.740) 1.282 10.369 ( -0.089 -0.089 -0.089) 0.154 10.515 ( 0.617 0.617 0.617) 1.068 10.624 ( 2.006 2.006 2.006) 3.474 10.661 ( -0.814 -0.814 -0.814) 1.410 10.818 ( -2.433 -2.433 -2.433) 4.214 11.032 ( 0.042 0.042 0.042) 0.073 11.187 ( 1.884 1.884 1.884) 3.263 11.420 ( 0.079 0.079 0.079) 0.137 11.572 ( 0.273 0.273 0.273) 0.472 11.821 ( 0.228 0.228 0.228) 0.395 11.854 ( -0.419 -0.419 -0.419) 0.726 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( 19.472 19.549 19.491) 33.782 3.499 ( 23.838 16.492 17.701) 33.964 4.519 ( -9.624 7.079 8.707) 14.783 4.659 ( -7.319 10.647 13.100) 18.400 4.974 ( 19.355 8.137 5.924) 21.816 5.081 ( 8.789 -0.337 -3.703) 9.543 5.356 ( 6.078 0.221 0.405) 6.095 5.464 ( 9.857 1.077 1.418) 10.016 5.720 ( -5.466 -2.535 -3.101) 6.776 5.825 ( -4.680 -3.069 -3.278) 6.486 5.901 ( -3.528 -4.445 -4.383) 7.171 6.039 ( 1.239 -2.148 -2.191) 3.309 7.202 ( -3.851 -1.567 -1.414) 4.391 7.294 ( -7.268 -2.456 -2.572) 8.091 7.524 ( -0.520 -3.157 -2.017) 3.782 7.710 ( -2.392 -0.406 -3.706) 4.430 7.769 ( -5.168 -1.624 -1.056) 5.519 7.949 ( -4.103 -0.445 2.491) 4.821 8.435 ( 1.732 0.830 -0.464) 1.976 8.629 ( 4.766 -3.121 -1.526) 5.898 8.754 ( 3.632 1.731 1.286) 4.224 8.897 ( -2.987 -0.381 -1.339) 3.296 9.175 ( -0.820 -1.205 -0.710) 1.621 9.246 ( -0.593 -0.660 0.487) 1.012 10.226 ( 1.490 0.747 0.656) 1.791 10.369 ( -0.268 0.998 0.281) 1.071 10.514 ( -0.360 1.737 0.410) 1.820 10.624 ( -1.669 -0.464 0.777) 1.898 10.671 ( 1.011 2.477 0.227) 2.685 10.775 ( -1.430 -1.980 -0.414) 2.477 11.048 ( 1.697 -0.744 -0.325) 1.881 11.209 ( -0.344 -0.943 -0.495) 1.119 11.441 ( 2.212 2.182 2.166) 3.788 11.577 ( -0.047 1.131 1.080) 1.565 11.818 ( -0.451 0.633 0.684) 1.035 11.839 ( -0.864 0.443 0.178) 0.987 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.751 ( 19.314 14.625 15.719) 28.879 3.923 ( 14.327 13.334 15.846) 25.182 4.236 ( -11.722 11.911 13.542) 21.510 4.402 ( -16.057 12.291 14.883) 25.108 5.212 ( 8.472 -1.477 -6.657) 10.876 5.318 ( 3.680 -2.444 -2.809) 5.235 5.505 ( 5.228 -3.391 -4.343) 7.595 5.550 ( 1.375 -1.825 -5.509) 5.964 5.677 ( -1.656 -3.645 -0.331) 4.017 5.703 ( -4.757 -3.644 -3.782) 7.086 5.925 ( 8.902 3.535 1.850) 9.756 6.076 ( -1.757 1.853 0.491) 2.600 7.150 ( -0.642 0.297 -0.032) 0.709 7.185 ( -3.608 1.002 0.898) 3.850 7.503 ( 0.350 0.702 1.815) 1.978 7.593 ( -7.772 2.974 2.713) 8.753 7.753 ( 3.153 -4.400 -4.011) 6.737 7.841 ( -5.206 -3.155 -1.224) 6.210 8.546 ( 7.579 -2.089 -1.773) 8.059 8.670 ( -2.384 -2.643 -1.504) 3.864 8.797 ( 0.899 -0.326 1.113) 1.468 8.826 ( -2.441 0.230 -3.200) 4.031 9.183 ( 1.486 -1.964 -0.267) 2.477 9.220 ( -1.819 -1.696 0.097) 2.489 10.277 ( 3.285 1.845 1.018) 3.903 10.342 ( -2.576 1.904 0.608) 3.260 10.520 ( 1.309 2.457 -0.741) 2.881 10.567 ( -3.129 1.494 -0.737) 3.545 10.706 ( 2.227 0.699 1.585) 2.821 10.748 ( -1.656 -1.379 1.396) 2.568 11.101 ( 3.359 -1.591 -0.649) 3.773 11.170 ( -3.108 -1.907 -0.909) 3.758 11.502 ( 3.326 2.651 2.665) 5.019 11.558 ( -1.928 2.002 2.018) 3.435 11.813 ( 0.114 0.974 0.761) 1.241 11.823 ( -0.741 0.990 0.520) 1.341 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( 17.599 17.683 18.983) 31.349 3.898 ( 19.887 20.892 9.377) 30.329 4.611 ( -1.158 -0.245 6.918) 7.019 4.839 ( -6.500 5.207 7.551) 11.242 4.974 ( 10.117 -6.138 2.608) 12.117 5.137 ( 3.796 6.575 1.395) 7.719 5.375 ( 1.757 2.685 -5.185) 6.098 5.523 ( 0.249 -1.505 2.105) 2.600 5.653 ( -1.872 -1.548 -1.446) 2.827 5.747 ( -6.479 -5.114 -2.404) 8.597 5.840 ( 3.536 2.157 0.567) 4.180 6.058 ( 2.859 2.483 -1.239) 3.984 7.149 ( -2.097 -2.078 2.758) 4.040 7.282 ( 0.236 0.026 -2.270) 2.283 7.487 ( -0.780 0.402 -2.060) 2.239 7.658 ( -1.422 -3.077 -2.641) 4.297 7.740 ( -2.073 -2.656 -3.702) 5.006 7.984 ( -1.411 1.441 3.051) 3.657 8.352 ( -3.827 -4.709 4.843) 7.763 8.641 ( 0.852 1.285 -5.064) 5.294 8.781 ( 0.404 0.749 -0.920) 1.253 8.885 ( 0.517 -0.434 -2.389) 2.482 9.145 ( -1.707 -1.059 -3.613) 4.134 9.231 ( -1.733 -1.181 -0.321) 2.121 10.258 ( 2.478 2.271 1.871) 3.847 10.385 ( 0.928 0.389 2.007) 2.245 10.512 ( -0.206 -1.291 1.998) 2.387 10.607 ( -1.749 -1.987 0.014) 2.648 10.706 ( 1.982 1.042 2.024) 3.018 10.764 ( -0.619 1.182 -0.415) 1.398 11.047 ( 0.565 0.841 -1.337) 1.678 11.188 ( -1.767 -1.465 -2.119) 3.124 11.496 ( 3.119 3.138 3.176) 5.446 11.598 ( 0.812 0.812 2.292) 2.563 11.824 ( -0.005 -0.011 1.094) 1.094 11.841 ( -0.029 -0.235 0.235) 0.334 ======================= Grid point 193 (39/45) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.064 ( 15.982 16.024 14.094) 26.662 4.235 ( 8.516 16.595 9.394) 20.885 4.483 ( -4.726 11.433 10.118) 15.982 4.648 ( -11.785 11.016 9.689) 18.818 5.145 ( 6.783 -5.846 -2.214) 9.225 5.228 ( 1.426 -5.799 -1.329) 6.118 5.421 ( 2.472 -4.669 -3.722) 6.462 5.463 ( -1.801 -7.078 -2.332) 7.667 5.610 ( -2.852 -1.622 -3.254) 4.620 5.621 ( -4.613 -3.397 -2.168) 6.125 6.003 ( 8.354 2.996 1.824) 9.061 6.095 ( -0.574 -0.464 -1.788) 1.934 7.166 ( 3.765 2.299 4.525) 6.319 7.255 ( -3.516 4.519 1.900) 6.032 7.533 ( 5.636 2.641 0.674) 6.261 7.638 ( -2.272 -2.760 -2.135) 4.164 7.706 ( 0.696 0.999 -4.483) 4.645 7.832 ( -10.588 5.881 2.972) 12.471 8.402 ( 7.405 -11.093 2.811) 13.631 8.569 ( -7.529 -8.132 1.487) 11.181 8.821 ( 3.572 3.493 -5.961) 7.778 8.883 ( -1.762 3.964 -4.950) 6.582 9.138 ( 1.375 -2.349 -2.706) 3.838 9.184 ( -2.643 -2.042 -0.994) 3.485 10.321 ( 3.469 2.463 2.192) 4.786 10.380 ( -1.840 1.918 2.027) 3.343 10.523 ( 1.514 -2.148 1.345) 2.952 10.565 ( -2.266 -1.990 0.500) 3.056 10.735 ( 0.973 1.622 1.756) 2.581 10.751 ( -0.662 2.410 0.878) 2.649 11.078 ( 2.504 -0.663 -1.788) 3.147 11.138 ( -3.024 -1.556 -2.119) 4.007 11.559 ( 2.782 2.844 3.497) 5.297 11.598 ( -0.962 1.855 3.158) 3.786 11.826 ( 0.328 0.336 0.897) 1.013 11.836 ( -0.461 0.234 0.546) 0.752 ======================= Grid point 201 (40/45) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.073 ( 15.952 16.765 13.342) 26.712 4.260 ( 16.456 9.181 7.434) 20.257 4.498 ( 11.075 -4.001 9.497) 15.127 4.699 ( 12.530 -13.523 6.916) 19.690 5.064 ( -6.956 9.811 1.495) 12.119 5.229 ( -5.453 -1.753 -1.761) 5.992 5.394 ( -6.852 -1.192 0.919) 7.015 5.444 ( -4.642 -0.388 -3.290) 5.703 5.629 ( -2.800 -2.196 -2.923) 4.605 5.649 ( -2.723 -2.564 -4.094) 5.545 5.984 ( 3.388 7.777 3.010) 9.001 6.077 ( -0.314 -1.401 -0.767) 1.628 7.161 ( 2.382 3.487 4.777) 6.376 7.251 ( 4.434 -3.722 2.311) 6.233 7.539 ( 1.340 3.920 -1.066) 4.278 7.611 ( -1.302 -2.538 -0.924) 2.999 7.716 ( 0.823 3.136 -4.073) 5.206 7.878 ( 5.742 -10.092 0.573) 11.626 8.400 ( -11.493 8.069 2.628) 14.286 8.574 ( -8.416 -7.456 0.997) 11.288 8.822 ( 3.233 3.098 -5.715) 7.260 8.872 ( 4.598 -1.459 -3.996) 6.264 9.150 ( -2.659 1.576 -3.910) 4.985 9.194 ( -2.417 -2.304 -2.070) 3.929 10.314 ( 2.603 3.094 2.840) 4.941 10.371 ( 2.200 -2.055 2.977) 4.234 10.500 ( -1.342 0.790 2.673) 3.093 10.545 ( -1.542 -3.249 1.796) 4.020 10.743 ( 1.909 2.232 0.973) 3.094 10.775 ( 1.248 -0.565 -0.157) 1.379 11.084 ( -0.871 2.699 -2.354) 3.686 11.144 ( -1.772 -2.844 -2.696) 4.301 11.560 ( 2.858 2.840 3.452) 5.305 11.599 ( 1.875 -0.896 3.120) 3.748 11.824 ( 0.345 0.157 1.083) 1.148 11.832 ( 0.328 -0.539 0.808) 1.025 ======================= Grid point 202 (41/45) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.380 ( 13.751 14.435 10.343) 22.460 4.541 ( 6.176 8.401 6.511) 12.293 4.623 ( 3.469 3.449 7.350) 8.829 4.777 ( -5.151 -1.402 6.097) 8.104 5.045 ( 4.987 0.072 1.353) 5.168 5.137 ( -3.234 -3.283 -0.135) 4.611 5.273 ( -2.568 -4.907 2.291) 5.993 5.339 ( -5.885 -6.666 -0.575) 8.911 5.589 ( -0.610 0.585 -3.386) 3.490 5.603 ( -1.672 -0.294 -4.408) 4.724 6.037 ( 1.815 0.910 -1.761) 2.688 6.065 ( -0.967 -1.898 -3.028) 3.703 7.246 ( 5.050 4.877 5.260) 8.773 7.311 ( -0.044 -0.183 4.063) 4.067 7.545 ( 0.393 -0.540 -1.183) 1.359 7.577 ( -2.037 -2.950 -2.388) 4.308 7.819 ( 9.864 11.480 -0.625) 15.149 8.016 ( 0.263 3.784 3.672) 5.279 8.171 ( -3.335 -5.073 0.789) 6.122 8.355 ( -12.315 -12.319 1.952) 17.528 8.907 ( 4.223 4.136 -5.929) 8.372 8.947 ( 1.459 1.139 -4.098) 4.497 9.101 ( -0.994 -0.445 -4.875) 4.996 9.134 ( -3.146 -2.757 -3.159) 5.242 10.376 ( 3.241 2.907 2.908) 5.236 10.415 ( 0.918 0.644 2.708) 2.931 10.470 ( -0.607 -1.552 2.868) 3.317 10.504 ( -2.430 -3.270 2.331) 4.693 10.778 ( 1.382 1.970 0.883) 2.563 10.792 ( 0.151 0.878 0.495) 1.019 11.076 ( 0.416 0.622 -2.706) 2.807 11.103 ( -1.979 -1.766 -2.830) 3.879 11.609 ( 1.793 1.868 3.965) 4.736 11.624 ( 0.357 0.433 3.873) 3.914 11.829 ( 0.239 0.097 0.961) 0.995 11.834 ( -0.144 -0.300 0.840) 0.904 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.116 ( 15.605 15.605 15.605) 27.028 4.116 ( 15.672 15.672 15.672) 27.145 4.727 ( 2.775 2.775 2.775) 4.807 4.969 ( 1.729 1.729 1.729) 2.994 4.999 ( 0.998 0.998 0.998) 1.728 5.136 ( 0.599 0.599 0.599) 1.037 5.306 ( -0.652 -0.652 -0.652) 1.129 5.536 ( -6.304 -6.304 -6.304) 10.918 5.552 ( -0.684 -0.684 -0.684) 1.185 5.685 ( -4.819 -4.819 -4.819) 8.346 5.922 ( 5.400 5.400 5.400) 9.352 6.037 ( -0.685 -0.685 -0.685) 1.187 7.212 ( 2.224 2.224 2.224) 3.852 7.306 ( 5.846 5.846 5.846) 10.125 7.445 ( -0.795 -0.795 -0.795) 1.378 7.604 ( -2.206 -2.206 -2.206) 3.821 7.673 ( -3.301 -3.301 -3.301) 5.718 8.064 ( 2.855 2.855 2.855) 4.945 8.402 ( -2.980 -2.980 -2.980) 5.162 8.525 ( -0.445 -0.445 -0.445) 0.771 8.810 ( 0.723 0.723 0.723) 1.252 8.821 ( -3.018 -3.018 -3.018) 5.227 9.063 ( -3.371 -3.371 -3.371) 5.839 9.204 ( -2.368 -2.368 -2.368) 4.101 10.309 ( 3.028 3.028 3.028) 5.244 10.426 ( 1.616 1.616 1.616) 2.799 10.524 ( -0.368 -0.368 -0.368) 0.637 10.598 ( -1.142 -1.142 -1.142) 1.979 10.750 ( 1.933 1.933 1.933) 3.347 10.765 ( 0.676 0.676 0.676) 1.170 11.025 ( -0.461 -0.461 -0.461) 0.798 11.144 ( -2.390 -2.390 -2.390) 4.140 11.567 ( 3.615 3.615 3.615) 6.262 11.642 ( 1.899 1.899 1.899) 3.290 11.842 ( 0.063 0.063 0.063) 0.109 11.842 ( 0.369 0.369 0.369) 0.639 ======================= Grid point 274 (43/45) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.360 ( 11.506 14.147 14.319) 23.185 4.451 ( 9.792 11.294 11.817) 19.054 4.690 ( -1.991 8.737 9.283) 12.902 4.845 ( -10.515 6.891 8.903) 15.405 5.088 ( 6.252 -0.026 -3.471) 7.151 5.177 ( -0.127 -3.458 -3.557) 4.962 5.338 ( 2.504 -3.864 -3.580) 5.832 5.394 ( -4.830 -3.875 -5.004) 7.962 5.553 ( -0.166 -2.332 -1.192) 2.624 5.587 ( -3.816 -3.035 -2.360) 5.417 5.997 ( 2.099 -1.834 -2.275) 3.598 6.024 ( -0.813 -4.043 -4.550) 6.141 7.271 ( 3.847 4.729 4.787) 7.751 7.344 ( -2.558 6.006 6.122) 8.949 7.544 ( 4.171 1.621 0.025) 4.475 7.590 ( -1.286 -2.246 -3.037) 3.991 7.653 ( 9.176 0.382 2.057) 9.412 7.946 ( -14.017 6.967 8.143) 17.644 8.420 ( 6.840 -3.970 -4.241) 8.974 8.548 ( -2.457 -3.549 -3.502) 5.558 8.746 ( -0.446 -1.727 -1.543) 2.358 8.800 ( -3.263 -0.401 -0.530) 3.330 9.059 ( 2.939 -4.887 -4.762) 7.430 9.138 ( -4.001 -3.635 -3.551) 6.468 10.374 ( 3.254 3.029 2.931) 5.325 10.428 ( -1.641 2.605 2.537) 3.990 10.527 ( 1.167 -0.145 -0.727) 1.383 10.563 ( -2.034 -0.283 -0.739) 2.182 10.775 ( 0.842 1.934 1.900) 2.839 10.782 ( 0.324 1.141 2.016) 2.339 11.039 ( 1.842 -1.922 -1.874) 3.256 11.090 ( -2.843 -2.618 -2.555) 4.633 11.633 ( 2.623 3.559 3.592) 5.696 11.663 ( -0.165 2.920 2.954) 4.157 11.841 ( 0.107 0.447 0.400) 0.609 11.845 ( -0.164 0.410 0.336) 0.555 ======================= Grid point 283 (44/45) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.614 ( 10.349 10.491 12.169) 19.111 4.689 ( 8.949 9.187 7.892) 15.059 4.796 ( 0.991 1.431 9.296) 9.457 4.913 ( -4.646 -3.289 7.198) 9.177 5.073 ( 3.689 1.619 0.956) 4.140 5.124 ( -0.586 -0.885 -1.533) 1.865 5.277 ( -2.808 -3.179 -2.793) 5.078 5.290 ( -3.834 -3.955 -3.631) 6.598 5.538 ( -0.696 -0.122 -1.202) 1.394 5.542 ( -1.300 -0.761 -1.130) 1.883 5.941 ( -1.977 -2.214 -7.312) 7.892 5.947 ( -2.424 -2.711 -7.862) 8.663 7.361 ( 4.029 4.224 4.993) 7.682 7.411 ( 0.016 0.463 4.134) 4.160 7.522 ( -1.274 -2.496 -0.959) 2.962 7.529 ( -2.030 -2.195 -1.890) 3.537 7.848 ( 14.860 15.436 5.130) 22.032 8.109 ( -0.483 0.568 6.052) 6.098 8.242 ( -2.771 -3.454 5.306) 6.911 8.419 ( -10.068 -10.128 3.192) 14.633 8.772 ( 4.557 4.610 -6.401) 9.110 8.844 ( 0.401 0.457 -5.724) 5.756 8.979 ( -0.814 -0.823 -6.937) 7.033 9.048 ( -5.010 -5.004 -5.372) 8.888 10.433 ( 2.740 2.735 2.633) 4.682 10.468 ( 0.377 0.491 2.393) 2.472 10.510 ( -0.022 -0.383 0.885) 0.965 10.537 ( -1.690 -1.919 0.763) 2.669 10.808 ( 1.205 1.353 1.973) 2.678 10.814 ( 0.748 0.983 1.777) 2.164 11.016 ( -0.047 -0.051 -3.091) 3.092 11.040 ( -2.143 -2.138 -3.288) 4.469 11.693 ( 2.056 2.075 4.062) 5.003 11.705 ( 0.929 0.950 3.874) 4.095 11.844 ( 0.085 0.056 0.342) 0.357 11.847 ( -0.133 -0.163 0.349) 0.408 ======================= Grid point 364 (45/45) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.839 ( 8.113 8.113 8.113) 14.053 4.852 ( 8.255 8.255 8.255) 14.299 4.950 ( 3.530 3.530 3.530) 6.115 5.044 ( -1.341 -1.341 -1.341) 2.322 5.060 ( 1.274 1.274 1.274) 2.206 5.078 ( 1.078 1.078 1.078) 1.867 5.197 ( -3.740 -3.740 -3.740) 6.479 5.204 ( -4.522 -4.522 -4.522) 7.833 5.544 ( 1.290 1.290 1.290) 2.235 5.550 ( 1.265 1.265 1.265) 2.192 5.788 ( -5.667 -5.667 -5.667) 9.816 5.794 ( -5.919 -5.919 -5.919) 10.253 7.436 ( 2.635 2.635 2.635) 4.564 7.452 ( 0.828 0.828 0.828) 1.435 7.491 ( -1.299 -1.299 -1.299) 2.250 7.501 ( -1.819 -1.819 -1.819) 3.151 8.046 ( 12.788 12.788 12.788) 22.149 8.261 ( -0.018 -0.018 -0.018) 0.031 8.282 ( 3.227 3.227 3.227) 5.590 8.418 ( -3.485 -3.485 -3.485) 6.036 8.710 ( 0.576 0.576 0.576) 0.998 8.765 ( -1.509 -1.509 -1.509) 2.614 8.849 ( -3.344 -3.344 -3.344) 5.791 8.923 ( -6.578 -6.578 -6.578) 11.394 10.479 ( 1.899 1.899 1.899) 3.288 10.508 ( 0.034 0.034 0.034) 0.059 10.510 ( 0.748 0.748 0.748) 1.296 10.535 ( -0.828 -0.828 -0.828) 1.434 10.850 ( 1.868 1.868 1.868) 3.235 10.856 ( 1.633 1.633 1.633) 2.828 10.963 ( -1.591 -1.591 -1.591) 2.755 10.977 ( -2.584 -2.584 -2.584) 4.476 11.762 ( 2.398 2.398 2.398) 4.153 11.769 ( 1.918 1.918 1.918) 3.322 11.842 ( -0.365 -0.365 -0.365) 0.632 11.845 ( -0.508 -0.508 -0.508) 0.879 =================== 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 3/26244 10.0 26819.693 26819.693 26819.693 0.000 0.000 0.000 3/26244 20.0 11146.014 11146.014 11146.014 0.000 0.000 0.000 3/26244 30.0 4248.249 4248.249 4248.249 0.000 0.000 0.000 3/26244 40.0 1902.314 1902.314 1902.314 0.000 0.000 0.000 3/26244 50.0 980.543 980.543 980.543 0.000 0.000 0.000 3/26244 60.0 573.175 573.175 573.175 0.000 0.000 0.000 3/26244 70.0 372.254 372.254 372.254 0.000 0.000 0.000 3/26244 80.0 262.708 262.708 262.708 0.000 0.000 0.000 3/26244 90.0 197.630 197.630 197.630 0.000 0.000 0.000 3/26244 100.0 156.116 156.116 156.116 0.000 0.000 0.000 3/26244 110.0 128.036 128.036 128.036 0.000 0.000 0.000 3/26244 120.0 108.107 108.107 108.107 0.000 0.000 0.000 3/26244 130.0 93.388 93.388 93.388 0.000 0.000 0.000 3/26244 140.0 82.151 82.151 82.151 0.000 0.000 0.000 3/26244 150.0 73.331 73.331 73.331 0.000 0.000 0.000 3/26244 160.0 66.244 66.244 66.244 0.000 0.000 0.000 3/26244 170.0 60.435 60.435 60.435 0.000 0.000 0.000 3/26244 180.0 55.593 55.593 55.593 0.000 0.000 0.000 3/26244 190.0 51.495 51.495 51.495 0.000 0.000 0.000 3/26244 200.0 47.984 47.984 47.984 0.000 0.000 0.000 3/26244 210.0 44.941 44.941 44.941 0.000 0.000 0.000 3/26244 220.0 42.279 42.279 42.279 0.000 0.000 0.000 3/26244 230.0 39.929 39.929 39.929 0.000 0.000 0.000 3/26244 240.0 37.839 37.839 37.839 0.000 0.000 0.000 3/26244 250.0 35.968 35.968 35.968 0.000 0.000 0.000 3/26244 260.0 34.282 34.282 34.282 0.000 0.000 0.000 3/26244 270.0 32.754 32.754 32.754 0.000 0.000 0.000 3/26244 280.0 31.364 31.364 31.364 0.000 0.000 0.000 3/26244 290.0 30.092 30.092 30.092 0.000 0.000 0.000 3/26244 300.0 28.924 28.924 28.924 0.000 0.000 0.000 3/26244 310.0 27.847 27.847 27.847 0.000 0.000 0.000 3/26244 320.0 26.851 26.851 26.851 0.000 0.000 0.000 3/26244 330.0 25.927 25.927 25.927 0.000 0.000 0.000 3/26244 340.0 25.067 25.067 25.067 0.000 0.000 0.000 3/26244 350.0 24.265 24.265 24.265 0.000 0.000 0.000 3/26244 360.0 23.514 23.514 23.514 0.000 0.000 0.000 3/26244 370.0 22.810 22.810 22.810 0.000 0.000 0.000 3/26244 380.0 22.149 22.149 22.149 0.000 0.000 0.000 3/26244 390.0 21.526 21.526 21.526 0.000 0.000 0.000 3/26244 400.0 20.939 20.939 20.939 0.000 0.000 0.000 3/26244 410.0 20.384 20.384 20.384 0.000 0.000 0.000 3/26244 420.0 19.858 19.858 19.858 0.000 0.000 0.000 3/26244 430.0 19.360 19.360 19.360 0.000 0.000 0.000 3/26244 440.0 18.887 18.887 18.887 0.000 0.000 0.000 3/26244 450.0 18.437 18.437 18.437 0.000 0.000 0.000 3/26244 460.0 18.009 18.009 18.009 0.000 0.000 0.000 3/26244 470.0 17.601 17.601 17.601 0.000 0.000 0.000 3/26244 480.0 17.211 17.211 17.211 0.000 0.000 0.000 3/26244 490.0 16.839 16.839 16.839 0.000 0.000 0.000 3/26244 500.0 16.482 16.482 16.482 0.000 0.000 0.000 3/26244 510.0 16.141 16.141 16.141 0.000 0.000 0.000 3/26244 520.0 15.815 15.815 15.815 0.000 0.000 0.000 3/26244 530.0 15.501 15.501 15.501 0.000 0.000 0.000 3/26244 540.0 15.200 15.200 15.200 0.000 0.000 0.000 3/26244 550.0 14.910 14.910 14.910 0.000 0.000 0.000 3/26244 560.0 14.632 14.632 14.632 0.000 0.000 0.000 3/26244 570.0 14.364 14.364 14.364 0.000 0.000 0.000 3/26244 580.0 14.106 14.106 14.106 0.000 0.000 0.000 3/26244 590.0 13.857 13.857 13.857 0.000 0.000 0.000 3/26244 600.0 13.617 13.617 13.617 0.000 0.000 0.000 3/26244 610.0 13.385 13.385 13.385 0.000 0.000 0.000 3/26244 620.0 13.162 13.162 13.162 0.000 0.000 0.000 3/26244 630.0 12.945 12.945 12.945 0.000 0.000 0.000 3/26244 640.0 12.736 12.736 12.736 0.000 0.000 0.000 3/26244 650.0 12.534 12.534 12.534 0.000 0.000 0.000 3/26244 660.0 12.338 12.338 12.338 0.000 0.000 0.000 3/26244 670.0 12.148 12.148 12.148 0.000 0.000 0.000 3/26244 680.0 11.964 11.964 11.964 0.000 0.000 0.000 3/26244 690.0 11.785 11.785 11.785 0.000 0.000 0.000 3/26244 700.0 11.612 11.612 11.612 0.000 0.000 0.000 3/26244 710.0 11.444 11.444 11.444 0.000 0.000 0.000 3/26244 720.0 11.281 11.281 11.281 0.000 0.000 0.000 3/26244 730.0 11.123 11.123 11.123 0.000 0.000 0.000 3/26244 740.0 10.968 10.968 10.968 0.000 0.000 0.000 3/26244 750.0 10.819 10.819 10.819 0.000 0.000 0.000 3/26244 760.0 10.673 10.673 10.673 0.000 0.000 0.000 3/26244 770.0 10.531 10.531 10.531 0.000 0.000 0.000 3/26244 780.0 10.393 10.393 10.393 0.000 0.000 0.000 3/26244 790.0 10.259 10.259 10.259 0.000 0.000 0.000 3/26244 800.0 10.128 10.128 10.128 0.000 0.000 0.000 3/26244 810.0 10.000 10.000 10.000 0.000 0.000 0.000 3/26244 820.0 9.876 9.876 9.876 0.000 0.000 0.000 3/26244 830.0 9.754 9.754 9.754 0.000 0.000 0.000 3/26244 840.0 9.636 9.636 9.636 0.000 0.000 0.000 3/26244 850.0 9.521 9.521 9.521 0.000 0.000 0.000 3/26244 860.0 9.408 9.408 9.408 0.000 0.000 0.000 3/26244 870.0 9.298 9.298 9.298 0.000 0.000 0.000 3/26244 880.0 9.190 9.190 9.190 0.000 0.000 0.000 3/26244 890.0 9.085 9.085 9.085 0.000 0.000 0.000 3/26244 900.0 8.983 8.983 8.983 0.000 0.000 0.000 3/26244 910.0 8.882 8.882 8.882 0.000 0.000 0.000 3/26244 920.0 8.784 8.784 8.784 0.000 0.000 0.000 3/26244 930.0 8.688 8.688 8.688 0.000 0.000 0.000 3/26244 940.0 8.595 8.595 8.595 0.000 0.000 0.000 3/26244 950.0 8.503 8.503 8.503 0.000 0.000 0.000 3/26244 960.0 8.413 8.413 8.413 0.000 0.000 0.000 3/26244 970.0 8.325 8.325 8.325 0.000 0.000 0.000 3/26244 980.0 8.239 8.239 8.239 0.000 0.000 0.000 3/26244 990.0 8.155 8.155 8.155 0.000 0.000 0.000 3/26244 1000.0 8.072 8.072 8.072 0.000 0.000 0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:01:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|