----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:59:19]------------------------- 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: P6_3/mmc (194) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.815520146099837 0.000000000000000 0.000000000000000 b -2.907760073049919 5.036388182742649 0.000000000000000 c 0.000000000000000 0.000000000000000 6.453483610000000 Atomic positions (fractional): *1 F 0.33333333333333 0.66666666666667 0.51809062343546 18.998 2 F 0.66666666666667 0.33333333333333 0.01809062343546 18.998 *3 F 0.66924883368623 0.83462441684311 0.25000000000000 18.998 4 F 0.83462441684311 0.66924883368623 0.75000000000000 18.998 5 F 0.83462441684311 0.16537558315688 0.75000000000000 18.998 6 F 0.16537558315688 0.83462441684311 0.25000000000000 18.998 7 F 0.16537558315688 0.33075116631377 0.25000000000000 18.998 8 F 0.33075116631377 0.16537558315688 0.75000000000000 18.998 9 F 0.33333333333333 0.66666666666667 0.98190937656454 18.998 10 F 0.66666666666667 0.33333333333333 0.48190937656454 18.998 *11 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 12 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.815520146099837 0.000000000000000 0.000000000000000 b -2.907760073049919 5.036388182742649 0.000000000000000 c 0.000000000000000 0.000000000000000 6.453483610000000 Atomic positions (fractional): *1 F 0.33333333333333 0.66666666666667 0.51809062343546 18.998 > 1 2 F 0.66666666666667 0.33333333333333 0.01809062343546 18.998 > 2 *3 F 0.66924883368623 0.83462441684311 0.25000000000000 18.998 > 3 4 F 0.83462441684311 0.66924883368623 0.75000000000000 18.998 > 4 5 F 0.83462441684311 0.16537558315688 0.75000000000000 18.998 > 5 6 F 0.16537558315688 0.83462441684311 0.25000000000000 18.998 > 6 7 F 0.16537558315688 0.33075116631377 0.25000000000000 18.998 > 7 8 F 0.33075116631377 0.16537558315688 0.75000000000000 18.998 > 8 9 F 0.33333333333333 0.66666666666667 0.98190937656454 18.998 > 9 10 F 0.66666666666667 0.33333333333333 0.48190937656454 18.998 > 10 *11 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 11 12 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.631040292199675 0.000000000000000 0.000000000000000 b -5.815520146099838 10.072776365485298 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906967220000000 Atomic positions (fractional): *1 F 0.16666666666667 0.33333333333333 0.25904531171773 18.998 > 1 2 F 0.66666666666667 0.33333333333333 0.25904531171773 18.998 > 1 3 F 0.16666666666667 0.83333333333333 0.25904531171773 18.998 > 1 4 F 0.66666666666667 0.83333333333333 0.25904531171773 18.998 > 1 5 F 0.16666666666667 0.33333333333333 0.75904531171773 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.75904531171773 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.75904531171773 18.998 > 1 8 F 0.66666666666667 0.83333333333333 0.75904531171773 18.998 > 1 9 F 0.33333333333333 0.16666666666667 0.00904531171773 18.998 > 2 10 F 0.83333333333333 0.16666666666667 0.00904531171773 18.998 > 2 11 F 0.33333333333333 0.66666666666667 0.00904531171773 18.998 > 2 12 F 0.83333333333333 0.66666666666667 0.00904531171773 18.998 > 2 13 F 0.33333333333333 0.16666666666667 0.50904531171773 18.998 > 2 14 F 0.83333333333333 0.16666666666667 0.50904531171773 18.998 > 2 15 F 0.33333333333333 0.66666666666667 0.50904531171773 18.998 > 2 16 F 0.83333333333333 0.66666666666667 0.50904531171773 18.998 > 2 *17 F 0.33462441684312 0.41731220842156 0.12500000000000 18.998 > 3 18 F 0.83462441684311 0.41731220842156 0.12500000000000 18.998 > 3 19 F 0.33462441684312 0.91731220842156 0.12500000000000 18.998 > 3 20 F 0.83462441684311 0.91731220842156 0.12500000000000 18.998 > 3 21 F 0.33462441684312 0.41731220842156 0.62500000000000 18.998 > 3 22 F 0.83462441684311 0.41731220842156 0.62500000000000 18.998 > 3 23 F 0.33462441684312 0.91731220842156 0.62500000000000 18.998 > 3 24 F 0.83462441684311 0.91731220842156 0.62500000000000 18.998 > 3 25 F 0.41731220842156 0.33462441684312 0.37500000000000 18.998 > 4 26 F 0.91731220842156 0.33462441684312 0.37500000000000 18.998 > 4 27 F 0.41731220842156 0.83462441684311 0.37500000000000 18.998 > 4 28 F 0.91731220842156 0.83462441684311 0.37500000000000 18.998 > 4 29 F 0.41731220842156 0.33462441684312 0.87500000000000 18.998 > 4 30 F 0.91731220842156 0.33462441684312 0.87500000000000 18.998 > 4 31 F 0.41731220842156 0.83462441684311 0.87500000000000 18.998 > 4 32 F 0.91731220842156 0.83462441684311 0.87500000000000 18.998 > 4 33 F 0.41731220842156 0.08268779157844 0.37500000000000 18.998 > 5 34 F 0.91731220842156 0.08268779157844 0.37500000000000 18.998 > 5 35 F 0.41731220842156 0.58268779157844 0.37500000000000 18.998 > 5 36 F 0.91731220842156 0.58268779157844 0.37500000000000 18.998 > 5 37 F 0.41731220842156 0.08268779157844 0.87500000000000 18.998 > 5 38 F 0.91731220842156 0.08268779157844 0.87500000000000 18.998 > 5 39 F 0.41731220842156 0.58268779157844 0.87500000000000 18.998 > 5 40 F 0.91731220842156 0.58268779157844 0.87500000000000 18.998 > 5 41 F 0.08268779157844 0.41731220842156 0.12500000000000 18.998 > 6 42 F 0.58268779157844 0.41731220842156 0.12500000000000 18.998 > 6 43 F 0.08268779157844 0.91731220842156 0.12500000000000 18.998 > 6 44 F 0.58268779157844 0.91731220842156 0.12500000000000 18.998 > 6 45 F 0.08268779157844 0.41731220842156 0.62500000000000 18.998 > 6 46 F 0.58268779157844 0.41731220842156 0.62500000000000 18.998 > 6 47 F 0.08268779157844 0.91731220842156 0.62500000000000 18.998 > 6 48 F 0.58268779157844 0.91731220842156 0.62500000000000 18.998 > 6 49 F 0.08268779157844 0.16537558315688 0.12500000000000 18.998 > 7 50 F 0.58268779157844 0.16537558315688 0.12500000000000 18.998 > 7 51 F 0.08268779157844 0.66537558315689 0.12500000000000 18.998 > 7 52 F 0.58268779157844 0.66537558315689 0.12500000000000 18.998 > 7 53 F 0.08268779157844 0.16537558315688 0.62500000000000 18.998 > 7 54 F 0.58268779157844 0.16537558315688 0.62500000000000 18.998 > 7 55 F 0.08268779157844 0.66537558315689 0.62500000000000 18.998 > 7 56 F 0.58268779157844 0.66537558315689 0.62500000000000 18.998 > 7 57 F 0.16537558315688 0.08268779157844 0.37500000000000 18.998 > 8 58 F 0.66537558315689 0.08268779157844 0.37500000000000 18.998 > 8 59 F 0.16537558315688 0.58268779157844 0.37500000000000 18.998 > 8 60 F 0.66537558315689 0.58268779157844 0.37500000000000 18.998 > 8 61 F 0.16537558315688 0.08268779157844 0.87500000000000 18.998 > 8 62 F 0.66537558315689 0.08268779157844 0.87500000000000 18.998 > 8 63 F 0.16537558315688 0.58268779157844 0.87500000000000 18.998 > 8 64 F 0.66537558315689 0.58268779157844 0.87500000000000 18.998 > 8 65 F 0.16666666666667 0.33333333333333 0.49095468828227 18.998 > 9 66 F 0.66666666666667 0.33333333333333 0.49095468828227 18.998 > 9 67 F 0.16666666666667 0.83333333333333 0.49095468828227 18.998 > 9 68 F 0.66666666666667 0.83333333333333 0.49095468828227 18.998 > 9 69 F 0.16666666666667 0.33333333333333 0.99095468828227 18.998 > 9 70 F 0.66666666666667 0.33333333333333 0.99095468828227 18.998 > 9 71 F 0.16666666666667 0.83333333333333 0.99095468828227 18.998 > 9 72 F 0.66666666666667 0.83333333333333 0.99095468828227 18.998 > 9 73 F 0.33333333333333 0.16666666666667 0.24095468828227 18.998 > 10 74 F 0.83333333333333 0.16666666666667 0.24095468828227 18.998 > 10 75 F 0.33333333333333 0.66666666666667 0.24095468828227 18.998 > 10 76 F 0.83333333333333 0.66666666666667 0.24095468828227 18.998 > 10 77 F 0.33333333333333 0.16666666666667 0.74095468828227 18.998 > 10 78 F 0.83333333333333 0.16666666666667 0.74095468828227 18.998 > 10 79 F 0.33333333333333 0.66666666666667 0.74095468828227 18.998 > 10 80 F 0.83333333333333 0.66666666666667 0.74095468828227 18.998 > 10 *81 As 0.33333333333333 0.16666666666667 0.37500000000000 74.922 > 11 82 As 0.83333333333333 0.16666666666667 0.37500000000000 74.922 > 11 83 As 0.33333333333333 0.66666666666667 0.37500000000000 74.922 > 11 84 As 0.83333333333333 0.66666666666667 0.37500000000000 74.922 > 11 85 As 0.33333333333333 0.16666666666667 0.87500000000000 74.922 > 11 86 As 0.83333333333333 0.16666666666667 0.87500000000000 74.922 > 11 87 As 0.33333333333333 0.66666666666667 0.87500000000000 74.922 > 11 88 As 0.83333333333333 0.66666666666667 0.87500000000000 74.922 > 11 89 As 0.16666666666667 0.33333333333333 0.12500000000000 74.922 > 12 90 As 0.66666666666667 0.33333333333333 0.12500000000000 74.922 > 12 91 As 0.16666666666667 0.83333333333333 0.12500000000000 74.922 > 12 92 As 0.66666666666667 0.83333333333333 0.12500000000000 74.922 > 12 93 As 0.16666666666667 0.33333333333333 0.62500000000000 74.922 > 12 94 As 0.66666666666667 0.33333333333333 0.62500000000000 74.922 > 12 95 As 0.16666666666667 0.83333333333333 0.62500000000000 74.922 > 12 96 As 0.66666666666667 0.83333333333333 0.62500000000000 74.922 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8336053 -0.0000000 0.0000000 0.0000000 1.8336053 0.0000000 0.0000000 0.0000000 1.9014861 -------------------------- Born effective charges -------------------------- 1 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 2 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 3 F -0.7921008 -0.2169514 0.0000000 -0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 4 F -0.4163299 -0.0000000 0.0000000 0.0000000 -0.9173577 0.0000000 0.0000000 0.0000000 -0.5511767 5 F -0.7921008 0.2169514 0.0000000 0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 6 F -0.7921008 0.2169514 0.0000000 0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 7 F -0.4163299 -0.0000000 0.0000000 0.0000000 -0.9173577 0.0000000 0.0000000 0.0000000 -0.5511767 8 F -0.7921008 -0.2169514 0.0000000 -0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 9 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 10 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 11 As 3.0013909 0.0000000 0.0000000 0.0000000 3.0013909 0.0000000 0.0000000 0.0000000 3.7722859 12 As 3.0013909 0.0000000 0.0000000 0.0000000 3.0013909 0.0000000 0.0000000 0.0000000 3.7722859 ---------------------------------------------------------------------------- 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: 285 Number of blocks in projector: 207 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (285, 278), data: False |-- (67, 64), data: True |-- (69, 69), data: True |-- (149, 145), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.130 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.136 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 285 Number of blocks in projector: 207 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (285, 278), data: False |-- (67, 64), data: True |-- (69, 69), data: True |-- (149, 145), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:59:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:59:23]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.815520146099837 0.000000000000000 0.000000000000000 b -2.907760073049919 5.036388182742649 0.000000000000000 c 0.000000000000000 0.000000000000000 6.453483610000000 Atomic positions (fractional): 1 F 0.33333333333333 0.66666666666667 0.51809062343546 18.998 2 F 0.66666666666667 0.33333333333333 0.01809062343546 18.998 3 F 0.66924883368623 0.83462441684311 0.25000000000000 18.998 4 F 0.83462441684311 0.66924883368623 0.75000000000000 18.998 5 F 0.83462441684311 0.16537558315688 0.75000000000000 18.998 6 F 0.16537558315688 0.83462441684311 0.25000000000000 18.998 7 F 0.16537558315688 0.33075116631377 0.25000000000000 18.998 8 F 0.33075116631377 0.16537558315688 0.75000000000000 18.998 9 F 0.33333333333333 0.66666666666667 0.98190937656454 18.998 10 F 0.66666666666667 0.33333333333333 0.48190937656454 18.998 11 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 12 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.631040292199675 0.000000000000000 0.000000000000000 b -5.815520146099838 10.072776365485298 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906967220000000 Atomic positions (fractional): 1 F 0.16666666666667 0.33333333333333 0.25904531171773 18.998 > 1 2 F 0.66666666666667 0.33333333333333 0.25904531171773 18.998 > 1 3 F 0.16666666666667 0.83333333333333 0.25904531171773 18.998 > 1 4 F 0.66666666666667 0.83333333333333 0.25904531171773 18.998 > 1 5 F 0.16666666666667 0.33333333333333 0.75904531171773 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.75904531171773 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.75904531171773 18.998 > 1 8 F 0.66666666666667 0.83333333333333 0.75904531171773 18.998 > 1 9 F 0.33333333333333 0.16666666666667 0.00904531171773 18.998 > 9 10 F 0.83333333333333 0.16666666666667 0.00904531171773 18.998 > 9 11 F 0.33333333333333 0.66666666666667 0.00904531171773 18.998 > 9 12 F 0.83333333333333 0.66666666666667 0.00904531171773 18.998 > 9 13 F 0.33333333333333 0.16666666666667 0.50904531171773 18.998 > 9 14 F 0.83333333333333 0.16666666666667 0.50904531171773 18.998 > 9 15 F 0.33333333333333 0.66666666666667 0.50904531171773 18.998 > 9 16 F 0.83333333333333 0.66666666666667 0.50904531171773 18.998 > 9 17 F 0.33462441684312 0.41731220842156 0.12500000000000 18.998 > 17 18 F 0.83462441684311 0.41731220842156 0.12500000000000 18.998 > 17 19 F 0.33462441684312 0.91731220842156 0.12500000000000 18.998 > 17 20 F 0.83462441684311 0.91731220842156 0.12500000000000 18.998 > 17 21 F 0.33462441684312 0.41731220842156 0.62500000000000 18.998 > 17 22 F 0.83462441684311 0.41731220842156 0.62500000000000 18.998 > 17 23 F 0.33462441684312 0.91731220842156 0.62500000000000 18.998 > 17 24 F 0.83462441684311 0.91731220842156 0.62500000000000 18.998 > 17 25 F 0.41731220842156 0.33462441684312 0.37500000000000 18.998 > 25 26 F 0.91731220842156 0.33462441684312 0.37500000000000 18.998 > 25 27 F 0.41731220842156 0.83462441684311 0.37500000000000 18.998 > 25 28 F 0.91731220842156 0.83462441684311 0.37500000000000 18.998 > 25 29 F 0.41731220842156 0.33462441684312 0.87500000000000 18.998 > 25 30 F 0.91731220842156 0.33462441684312 0.87500000000000 18.998 > 25 31 F 0.41731220842156 0.83462441684311 0.87500000000000 18.998 > 25 32 F 0.91731220842156 0.83462441684311 0.87500000000000 18.998 > 25 33 F 0.41731220842156 0.08268779157844 0.37500000000000 18.998 > 33 34 F 0.91731220842156 0.08268779157844 0.37500000000000 18.998 > 33 35 F 0.41731220842156 0.58268779157844 0.37500000000000 18.998 > 33 36 F 0.91731220842156 0.58268779157844 0.37500000000000 18.998 > 33 37 F 0.41731220842156 0.08268779157844 0.87500000000000 18.998 > 33 38 F 0.91731220842156 0.08268779157844 0.87500000000000 18.998 > 33 39 F 0.41731220842156 0.58268779157844 0.87500000000000 18.998 > 33 40 F 0.91731220842156 0.58268779157844 0.87500000000000 18.998 > 33 41 F 0.08268779157844 0.41731220842156 0.12500000000000 18.998 > 41 42 F 0.58268779157844 0.41731220842156 0.12500000000000 18.998 > 41 43 F 0.08268779157844 0.91731220842156 0.12500000000000 18.998 > 41 44 F 0.58268779157844 0.91731220842156 0.12500000000000 18.998 > 41 45 F 0.08268779157844 0.41731220842156 0.62500000000000 18.998 > 41 46 F 0.58268779157844 0.41731220842156 0.62500000000000 18.998 > 41 47 F 0.08268779157844 0.91731220842156 0.62500000000000 18.998 > 41 48 F 0.58268779157844 0.91731220842156 0.62500000000000 18.998 > 41 49 F 0.08268779157844 0.16537558315688 0.12500000000000 18.998 > 49 50 F 0.58268779157844 0.16537558315688 0.12500000000000 18.998 > 49 51 F 0.08268779157844 0.66537558315689 0.12500000000000 18.998 > 49 52 F 0.58268779157844 0.66537558315689 0.12500000000000 18.998 > 49 53 F 0.08268779157844 0.16537558315688 0.62500000000000 18.998 > 49 54 F 0.58268779157844 0.16537558315688 0.62500000000000 18.998 > 49 55 F 0.08268779157844 0.66537558315689 0.62500000000000 18.998 > 49 56 F 0.58268779157844 0.66537558315689 0.62500000000000 18.998 > 49 57 F 0.16537558315688 0.08268779157844 0.37500000000000 18.998 > 57 58 F 0.66537558315689 0.08268779157844 0.37500000000000 18.998 > 57 59 F 0.16537558315688 0.58268779157844 0.37500000000000 18.998 > 57 60 F 0.66537558315689 0.58268779157844 0.37500000000000 18.998 > 57 61 F 0.16537558315688 0.08268779157844 0.87500000000000 18.998 > 57 62 F 0.66537558315689 0.08268779157844 0.87500000000000 18.998 > 57 63 F 0.16537558315688 0.58268779157844 0.87500000000000 18.998 > 57 64 F 0.66537558315689 0.58268779157844 0.87500000000000 18.998 > 57 65 F 0.16666666666667 0.33333333333333 0.49095468828227 18.998 > 65 66 F 0.66666666666667 0.33333333333333 0.49095468828227 18.998 > 65 67 F 0.16666666666667 0.83333333333333 0.49095468828227 18.998 > 65 68 F 0.66666666666667 0.83333333333333 0.49095468828227 18.998 > 65 69 F 0.16666666666667 0.33333333333333 0.99095468828227 18.998 > 65 70 F 0.66666666666667 0.33333333333333 0.99095468828227 18.998 > 65 71 F 0.16666666666667 0.83333333333333 0.99095468828227 18.998 > 65 72 F 0.66666666666667 0.83333333333333 0.99095468828227 18.998 > 65 73 F 0.33333333333333 0.16666666666667 0.24095468828227 18.998 > 73 74 F 0.83333333333333 0.16666666666667 0.24095468828227 18.998 > 73 75 F 0.33333333333333 0.66666666666667 0.24095468828227 18.998 > 73 76 F 0.83333333333333 0.66666666666667 0.24095468828227 18.998 > 73 77 F 0.33333333333333 0.16666666666667 0.74095468828227 18.998 > 73 78 F 0.83333333333333 0.16666666666667 0.74095468828227 18.998 > 73 79 F 0.33333333333333 0.66666666666667 0.74095468828227 18.998 > 73 80 F 0.83333333333333 0.66666666666667 0.74095468828227 18.998 > 73 81 As 0.33333333333333 0.16666666666667 0.37500000000000 74.922 > 81 82 As 0.83333333333333 0.16666666666667 0.37500000000000 74.922 > 81 83 As 0.33333333333333 0.66666666666667 0.37500000000000 74.922 > 81 84 As 0.83333333333333 0.66666666666667 0.37500000000000 74.922 > 81 85 As 0.33333333333333 0.16666666666667 0.87500000000000 74.922 > 81 86 As 0.83333333333333 0.16666666666667 0.87500000000000 74.922 > 81 87 As 0.33333333333333 0.66666666666667 0.87500000000000 74.922 > 81 88 As 0.83333333333333 0.66666666666667 0.87500000000000 74.922 > 81 89 As 0.16666666666667 0.33333333333333 0.12500000000000 74.922 > 89 90 As 0.66666666666667 0.33333333333333 0.12500000000000 74.922 > 89 91 As 0.16666666666667 0.83333333333333 0.12500000000000 74.922 > 89 92 As 0.66666666666667 0.83333333333333 0.12500000000000 74.922 > 89 93 As 0.16666666666667 0.33333333333333 0.62500000000000 74.922 > 89 94 As 0.66666666666667 0.33333333333333 0.62500000000000 74.922 > 89 95 As 0.16666666666667 0.83333333333333 0.62500000000000 74.922 > 89 96 As 0.66666666666667 0.83333333333333 0.62500000000000 74.922 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8336053 -0.0000000 0.0000000 0.0000000 1.8336053 0.0000000 0.0000000 0.0000000 1.9014861 -------------------------- Born effective charges -------------------------- 1 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 2 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 3 F -0.7921008 -0.2169514 0.0000000 -0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 4 F -0.4163299 -0.0000000 0.0000000 0.0000000 -0.9173577 0.0000000 0.0000000 0.0000000 -0.5511767 5 F -0.7921008 0.2169514 0.0000000 0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 6 F -0.7921008 0.2169514 0.0000000 0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 7 F -0.4163299 -0.0000000 0.0000000 0.0000000 -0.9173577 0.0000000 0.0000000 0.0000000 -0.5511767 8 F -0.7921008 -0.2169514 0.0000000 -0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 9 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 10 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 11 As 3.0013909 0.0000000 0.0000000 0.0000000 3.0013909 0.0000000 0.0000000 0.0000000 3.7722859 12 As 3.0013909 0.0000000 0.0000000 0.0000000 3.0013909 0.0000000 0.0000000 0.0000000 3.7722859 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000029 (xxy) 0.00000029 (xxy) 0.00000029 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:59:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:59:29]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.815520146099837 0.000000000000000 0.000000000000000 b -2.907760073049919 5.036388182742649 0.000000000000000 c 0.000000000000000 0.000000000000000 6.453483610000000 Atomic positions (fractional): 1 F 0.33333333333333 0.66666666666667 0.51809062343546 18.998 2 F 0.66666666666667 0.33333333333333 0.01809062343546 18.998 3 F 0.66924883368623 0.83462441684311 0.25000000000000 18.998 4 F 0.83462441684311 0.66924883368623 0.75000000000000 18.998 5 F 0.83462441684311 0.16537558315688 0.75000000000000 18.998 6 F 0.16537558315688 0.83462441684311 0.25000000000000 18.998 7 F 0.16537558315688 0.33075116631377 0.25000000000000 18.998 8 F 0.33075116631377 0.16537558315688 0.75000000000000 18.998 9 F 0.33333333333333 0.66666666666667 0.98190937656454 18.998 10 F 0.66666666666667 0.33333333333333 0.48190937656454 18.998 11 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 12 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.631040292199675 0.000000000000000 0.000000000000000 b -5.815520146099838 10.072776365485298 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906967220000000 Atomic positions (fractional): 1 F 0.16666666666667 0.33333333333333 0.25904531171773 18.998 > 1 2 F 0.66666666666667 0.33333333333333 0.25904531171773 18.998 > 1 3 F 0.16666666666667 0.83333333333333 0.25904531171773 18.998 > 1 4 F 0.66666666666667 0.83333333333333 0.25904531171773 18.998 > 1 5 F 0.16666666666667 0.33333333333333 0.75904531171773 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.75904531171773 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.75904531171773 18.998 > 1 8 F 0.66666666666667 0.83333333333333 0.75904531171773 18.998 > 1 9 F 0.33333333333333 0.16666666666667 0.00904531171773 18.998 > 9 10 F 0.83333333333333 0.16666666666667 0.00904531171773 18.998 > 9 11 F 0.33333333333333 0.66666666666667 0.00904531171773 18.998 > 9 12 F 0.83333333333333 0.66666666666667 0.00904531171773 18.998 > 9 13 F 0.33333333333333 0.16666666666667 0.50904531171773 18.998 > 9 14 F 0.83333333333333 0.16666666666667 0.50904531171773 18.998 > 9 15 F 0.33333333333333 0.66666666666667 0.50904531171773 18.998 > 9 16 F 0.83333333333333 0.66666666666667 0.50904531171773 18.998 > 9 17 F 0.33462441684312 0.41731220842156 0.12500000000000 18.998 > 17 18 F 0.83462441684311 0.41731220842156 0.12500000000000 18.998 > 17 19 F 0.33462441684312 0.91731220842156 0.12500000000000 18.998 > 17 20 F 0.83462441684311 0.91731220842156 0.12500000000000 18.998 > 17 21 F 0.33462441684312 0.41731220842156 0.62500000000000 18.998 > 17 22 F 0.83462441684311 0.41731220842156 0.62500000000000 18.998 > 17 23 F 0.33462441684312 0.91731220842156 0.62500000000000 18.998 > 17 24 F 0.83462441684311 0.91731220842156 0.62500000000000 18.998 > 17 25 F 0.41731220842156 0.33462441684312 0.37500000000000 18.998 > 25 26 F 0.91731220842156 0.33462441684312 0.37500000000000 18.998 > 25 27 F 0.41731220842156 0.83462441684311 0.37500000000000 18.998 > 25 28 F 0.91731220842156 0.83462441684311 0.37500000000000 18.998 > 25 29 F 0.41731220842156 0.33462441684312 0.87500000000000 18.998 > 25 30 F 0.91731220842156 0.33462441684312 0.87500000000000 18.998 > 25 31 F 0.41731220842156 0.83462441684311 0.87500000000000 18.998 > 25 32 F 0.91731220842156 0.83462441684311 0.87500000000000 18.998 > 25 33 F 0.41731220842156 0.08268779157844 0.37500000000000 18.998 > 33 34 F 0.91731220842156 0.08268779157844 0.37500000000000 18.998 > 33 35 F 0.41731220842156 0.58268779157844 0.37500000000000 18.998 > 33 36 F 0.91731220842156 0.58268779157844 0.37500000000000 18.998 > 33 37 F 0.41731220842156 0.08268779157844 0.87500000000000 18.998 > 33 38 F 0.91731220842156 0.08268779157844 0.87500000000000 18.998 > 33 39 F 0.41731220842156 0.58268779157844 0.87500000000000 18.998 > 33 40 F 0.91731220842156 0.58268779157844 0.87500000000000 18.998 > 33 41 F 0.08268779157844 0.41731220842156 0.12500000000000 18.998 > 41 42 F 0.58268779157844 0.41731220842156 0.12500000000000 18.998 > 41 43 F 0.08268779157844 0.91731220842156 0.12500000000000 18.998 > 41 44 F 0.58268779157844 0.91731220842156 0.12500000000000 18.998 > 41 45 F 0.08268779157844 0.41731220842156 0.62500000000000 18.998 > 41 46 F 0.58268779157844 0.41731220842156 0.62500000000000 18.998 > 41 47 F 0.08268779157844 0.91731220842156 0.62500000000000 18.998 > 41 48 F 0.58268779157844 0.91731220842156 0.62500000000000 18.998 > 41 49 F 0.08268779157844 0.16537558315688 0.12500000000000 18.998 > 49 50 F 0.58268779157844 0.16537558315688 0.12500000000000 18.998 > 49 51 F 0.08268779157844 0.66537558315689 0.12500000000000 18.998 > 49 52 F 0.58268779157844 0.66537558315689 0.12500000000000 18.998 > 49 53 F 0.08268779157844 0.16537558315688 0.62500000000000 18.998 > 49 54 F 0.58268779157844 0.16537558315688 0.62500000000000 18.998 > 49 55 F 0.08268779157844 0.66537558315689 0.62500000000000 18.998 > 49 56 F 0.58268779157844 0.66537558315689 0.62500000000000 18.998 > 49 57 F 0.16537558315688 0.08268779157844 0.37500000000000 18.998 > 57 58 F 0.66537558315689 0.08268779157844 0.37500000000000 18.998 > 57 59 F 0.16537558315688 0.58268779157844 0.37500000000000 18.998 > 57 60 F 0.66537558315689 0.58268779157844 0.37500000000000 18.998 > 57 61 F 0.16537558315688 0.08268779157844 0.87500000000000 18.998 > 57 62 F 0.66537558315689 0.08268779157844 0.87500000000000 18.998 > 57 63 F 0.16537558315688 0.58268779157844 0.87500000000000 18.998 > 57 64 F 0.66537558315689 0.58268779157844 0.87500000000000 18.998 > 57 65 F 0.16666666666667 0.33333333333333 0.49095468828227 18.998 > 65 66 F 0.66666666666667 0.33333333333333 0.49095468828227 18.998 > 65 67 F 0.16666666666667 0.83333333333333 0.49095468828227 18.998 > 65 68 F 0.66666666666667 0.83333333333333 0.49095468828227 18.998 > 65 69 F 0.16666666666667 0.33333333333333 0.99095468828227 18.998 > 65 70 F 0.66666666666667 0.33333333333333 0.99095468828227 18.998 > 65 71 F 0.16666666666667 0.83333333333333 0.99095468828227 18.998 > 65 72 F 0.66666666666667 0.83333333333333 0.99095468828227 18.998 > 65 73 F 0.33333333333333 0.16666666666667 0.24095468828227 18.998 > 73 74 F 0.83333333333333 0.16666666666667 0.24095468828227 18.998 > 73 75 F 0.33333333333333 0.66666666666667 0.24095468828227 18.998 > 73 76 F 0.83333333333333 0.66666666666667 0.24095468828227 18.998 > 73 77 F 0.33333333333333 0.16666666666667 0.74095468828227 18.998 > 73 78 F 0.83333333333333 0.16666666666667 0.74095468828227 18.998 > 73 79 F 0.33333333333333 0.66666666666667 0.74095468828227 18.998 > 73 80 F 0.83333333333333 0.66666666666667 0.74095468828227 18.998 > 73 81 As 0.33333333333333 0.16666666666667 0.37500000000000 74.922 > 81 82 As 0.83333333333333 0.16666666666667 0.37500000000000 74.922 > 81 83 As 0.33333333333333 0.66666666666667 0.37500000000000 74.922 > 81 84 As 0.83333333333333 0.66666666666667 0.37500000000000 74.922 > 81 85 As 0.33333333333333 0.16666666666667 0.87500000000000 74.922 > 81 86 As 0.83333333333333 0.16666666666667 0.87500000000000 74.922 > 81 87 As 0.33333333333333 0.66666666666667 0.87500000000000 74.922 > 81 88 As 0.83333333333333 0.66666666666667 0.87500000000000 74.922 > 81 89 As 0.16666666666667 0.33333333333333 0.12500000000000 74.922 > 89 90 As 0.66666666666667 0.33333333333333 0.12500000000000 74.922 > 89 91 As 0.16666666666667 0.83333333333333 0.12500000000000 74.922 > 89 92 As 0.66666666666667 0.83333333333333 0.12500000000000 74.922 > 89 93 As 0.16666666666667 0.33333333333333 0.62500000000000 74.922 > 89 94 As 0.66666666666667 0.33333333333333 0.62500000000000 74.922 > 89 95 As 0.16666666666667 0.83333333333333 0.62500000000000 74.922 > 89 96 As 0.66666666666667 0.83333333333333 0.62500000000000 74.922 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8336053 -0.0000000 0.0000000 0.0000000 1.8336053 0.0000000 0.0000000 0.0000000 1.9014861 -------------------------- Born effective charges -------------------------- 1 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 2 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 3 F -0.7921008 -0.2169514 0.0000000 -0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 4 F -0.4163299 -0.0000000 0.0000000 0.0000000 -0.9173577 0.0000000 0.0000000 0.0000000 -0.5511767 5 F -0.7921008 0.2169514 0.0000000 0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 6 F -0.7921008 0.2169514 0.0000000 0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 7 F -0.4163299 -0.0000000 0.0000000 0.0000000 -0.9173577 0.0000000 0.0000000 0.0000000 -0.5511767 8 F -0.7921008 -0.2169514 0.0000000 -0.2169514 -0.5415868 0.0000000 0.0000000 0.0000000 -0.5511767 9 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 10 F -0.5004297 -0.0000000 0.0000000 0.0000000 -0.5004297 0.0000000 0.0000000 0.0000000 -1.0593778 11 As 3.0013909 0.0000000 0.0000000 0.0000000 3.0013909 0.0000000 0.0000000 0.0000000 3.7722859 12 As 3.0013909 0.0000000 0.0000000 0.0000000 3.0013909 0.0000000 0.0000000 0.0000000 3.7722859 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000029 (xxy) 0.00000029 (xxy) 0.00000029 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 8 ] 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: 0.72, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 70 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 0.393 ( 0.000 0.000 0.000) 0.000 0.393 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 10.043 ( 0.000 0.000 0.000) 0.000 10.043 ( 0.000 0.000 0.000) 0.000 10.431 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.601 ( 0.000 0.000 0.000) 0.000 10.601 ( 0.000 0.000 0.000) 0.000 11.205 ( 0.000 0.000 0.000) 0.000 17.530 ( 0.000 0.000 0.000) 0.000 18.040 ( 0.000 0.000 0.000) 0.000 20.291 ( 0.000 0.000 0.000) 0.000 20.295 ( 0.000 0.000 0.000) 0.000 20.302 ( 0.000 0.000 0.000) 0.000 20.888 ( 0.000 0.000 0.000) 0.000 22.005 ( 0.000 0.000 0.000) 0.000 22.005 ( 0.000 0.000 0.000) 0.000 22.084 ( 0.000 0.000 0.000) 0.000 22.084 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.146 ( 8.597 4.963 0.000) 9.926 0.159 ( 6.563 3.789 0.000) 7.579 0.360 ( -2.157 -1.245 0.000) 2.490 0.386 ( 16.376 9.455 0.000) 18.909 0.448 ( 4.454 2.571 0.000) 5.143 0.917 ( -1.680 -0.970 0.000) 1.940 0.994 ( 4.918 2.839 0.000) 5.679 1.172 ( 1.073 0.619 0.000) 1.239 1.185 ( 6.993 4.038 0.000) 8.075 1.292 ( 5.413 3.125 0.000) 6.250 1.377 ( -1.480 -0.855 0.000) 1.710 1.380 ( -1.180 -0.681 0.000) 1.363 3.675 ( -0.553 -0.320 0.000) 0.639 3.699 ( 1.477 0.853 0.000) 1.705 4.236 ( -1.905 -1.100 0.000) 2.199 4.259 ( -1.483 -0.856 0.000) 1.713 9.657 ( -0.880 -0.508 0.000) 1.016 10.038 ( -0.428 -0.247 0.000) 0.494 10.053 ( 0.821 0.474 0.000) 0.948 10.437 ( 0.518 0.299 0.000) 0.598 10.439 ( 0.010 0.006 0.000) 0.012 10.530 ( -0.554 -0.320 0.000) 0.640 10.531 ( -0.411 -0.237 0.000) 0.474 10.608 ( 0.558 0.322 0.000) 0.644 10.613 ( 1.024 0.591 0.000) 1.183 11.188 ( -1.455 -0.840 0.000) 1.680 17.527 ( -0.217 -0.125 0.000) 0.250 18.008 ( -2.646 -1.528 0.000) 3.056 20.282 ( -0.791 -0.457 0.000) 0.914 20.292 ( -0.259 -0.150 0.000) 0.299 20.311 ( 0.829 0.479 0.000) 0.958 20.871 ( -1.454 -0.839 0.000) 1.678 21.998 ( -0.516 -0.298 0.000) 0.596 22.038 ( 2.732 1.577 0.000) 3.155 22.096 ( 0.993 0.573 0.000) 1.146 23.019 ( -0.065 -0.038 0.000) 0.076 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 1.685 0.973 0.000) 1.945 0.360 ( 9.186 5.304 0.000) 10.607 0.371 ( 4.900 2.829 0.000) 5.659 0.574 ( 6.018 3.474 0.000) 6.949 0.741 ( 14.422 8.326 0.000) 16.653 0.869 ( -2.214 -1.278 0.000) 2.556 1.139 ( 7.122 4.112 0.000) 8.224 1.190 ( 0.231 0.133 0.000) 0.267 1.329 ( -2.629 -1.518 0.000) 3.035 1.343 ( -2.003 -1.156 0.000) 2.312 1.376 ( 8.727 5.038 0.000) 10.077 1.454 ( 8.390 4.844 0.000) 9.688 3.658 ( -0.914 -0.528 0.000) 1.055 3.747 ( 2.617 1.511 0.000) 3.022 4.174 ( -3.415 -1.972 0.000) 3.943 4.211 ( -2.655 -1.533 0.000) 3.066 9.631 ( -1.334 -0.770 0.000) 1.540 10.024 ( -0.679 -0.392 0.000) 0.784 10.077 ( 1.255 0.725 0.000) 1.450 10.440 ( 0.016 0.009 0.000) 0.018 10.452 ( 0.697 0.402 0.000) 0.804 10.514 ( -0.730 -0.421 0.000) 0.843 10.521 ( -0.447 -0.258 0.000) 0.517 10.624 ( 0.733 0.423 0.000) 0.846 10.647 ( 1.873 1.082 0.000) 2.163 11.141 ( -2.607 -1.505 0.000) 3.011 17.522 ( -0.184 -0.106 0.000) 0.213 17.926 ( -4.319 -2.493 0.000) 4.987 20.259 ( -1.106 -0.638 0.000) 1.277 20.283 ( -0.541 -0.312 0.000) 0.625 20.339 ( 1.596 0.922 0.000) 1.843 20.824 ( -2.600 -1.501 0.000) 3.002 21.985 ( -0.633 -0.366 0.000) 0.731 22.121 ( 4.304 2.485 0.000) 4.970 22.125 ( 1.398 0.807 0.000) 1.614 23.015 ( -0.225 -0.130 0.000) 0.260 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 2.406 1.389 0.000) 2.778 0.527 ( 7.732 4.464 0.000) 8.928 0.537 ( 5.875 3.392 0.000) 6.783 0.709 ( 5.550 3.204 0.000) 6.408 0.827 ( -1.310 -0.756 0.000) 1.512 1.038 ( 11.220 6.478 0.000) 12.956 1.172 ( -1.998 -1.153 0.000) 2.307 1.261 ( -3.127 -1.805 0.000) 3.611 1.295 ( -2.005 -1.157 0.000) 2.315 1.296 ( 6.163 3.558 0.000) 7.116 1.562 ( 7.185 4.148 0.000) 8.296 1.656 ( 8.653 4.996 0.000) 9.992 3.636 ( -0.888 -0.512 0.000) 1.025 3.815 ( 3.250 1.876 0.000) 3.753 4.087 ( -3.988 -2.302 0.000) 4.604 4.141 ( -3.325 -1.920 0.000) 3.840 9.600 ( -1.247 -0.720 0.000) 1.440 10.008 ( -0.680 -0.393 0.000) 0.786 10.106 ( 1.190 0.687 0.000) 1.374 10.440 ( 0.029 0.017 0.000) 0.034 10.466 ( 0.471 0.272 0.000) 0.544 10.498 ( -0.647 -0.374 0.000) 0.747 10.513 ( -0.263 -0.152 0.000) 0.303 10.640 ( 0.646 0.373 0.000) 0.746 10.698 ( 2.588 1.494 0.000) 2.988 11.073 ( -3.235 -1.868 0.000) 3.736 17.521 ( 0.224 0.130 0.000) 0.259 17.821 ( -4.586 -2.648 0.000) 5.295 20.236 ( -0.790 -0.456 0.000) 0.912 20.268 ( -0.796 -0.460 0.000) 0.920 20.383 ( 2.170 1.253 0.000) 2.505 20.756 ( -3.165 -1.827 0.000) 3.654 21.971 ( -0.534 -0.308 0.000) 0.617 22.156 ( 1.291 0.745 0.000) 1.490 22.222 ( 4.202 2.426 0.000) 4.852 23.008 ( -0.390 -0.225 0.000) 0.450 ======================= Grid point 4 (5/70) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 1.762 1.017 0.000) 2.035 0.628 ( 2.267 1.309 0.000) 2.617 0.706 ( 7.370 4.255 0.000) 8.510 0.810 ( -0.236 -0.136 0.000) 0.272 0.818 ( 3.699 2.136 0.000) 4.271 1.099 ( -4.056 -2.342 0.000) 4.683 1.194 ( -2.526 -1.458 0.000) 2.916 1.244 ( 6.534 3.772 0.000) 7.544 1.258 ( -1.143 -0.660 0.000) 1.320 1.405 ( 3.152 1.820 0.000) 3.639 1.695 ( 4.195 2.422 0.000) 4.844 1.824 ( 5.489 3.169 0.000) 6.338 3.620 ( -0.460 -0.266 0.000) 0.531 3.892 ( 3.401 1.964 0.000) 3.927 4.004 ( -2.906 -1.678 0.000) 3.355 4.062 ( -3.469 -2.003 0.000) 4.005 9.577 ( -0.735 -0.424 0.000) 0.849 9.995 ( -0.430 -0.248 0.000) 0.497 10.129 ( 0.710 0.410 0.000) 0.820 10.441 ( 0.032 0.018 0.000) 0.036 10.473 ( 0.142 0.082 0.000) 0.164 10.486 ( -0.379 -0.219 0.000) 0.437 10.509 ( -0.047 -0.027 0.000) 0.054 10.652 ( 0.376 0.217 0.000) 0.434 10.760 ( 2.619 1.512 0.000) 3.024 10.999 ( -2.963 -1.711 0.000) 3.421 17.533 ( 0.731 0.422 0.000) 0.844 17.727 ( -3.363 -1.942 0.000) 3.883 20.225 ( -0.098 -0.057 0.000) 0.113 20.248 ( -0.855 -0.493 0.000) 0.987 20.434 ( 2.094 1.209 0.000) 2.418 20.686 ( -2.706 -1.562 0.000) 3.124 21.961 ( -0.303 -0.175 0.000) 0.350 22.181 ( 0.767 0.443 0.000) 0.886 22.302 ( 2.571 1.485 0.000) 2.969 22.999 ( -0.338 -0.195 0.000) 0.390 ======================= Grid point 5 (6/70) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.809 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.999 ( -0.000 -0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.990 ( 0.000 0.000 0.000) 0.000 10.137 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.474 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.509 ( 0.000 0.000 0.000) 0.000 10.656 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 10.957 ( 0.000 0.000 0.000) 0.000 17.545 ( 0.000 0.000 0.000) 0.000 17.684 ( 0.000 0.000 0.000) 0.000 20.230 ( 0.000 0.000 0.000) 0.000 20.233 ( -0.000 -0.000 0.000) 0.000 20.463 ( 0.000 0.000 0.000) 0.000 20.650 ( 0.000 0.000 0.000) 0.000 21.958 ( 0.000 0.000 0.000) 0.000 22.190 ( 0.000 0.000 0.000) 0.000 22.333 ( 0.000 0.000 0.000) 0.000 22.995 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/70) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 3.467 6.005 0.000) 6.934 0.330 ( -0.326 -0.565 0.000) 0.653 0.381 ( 7.653 13.255 0.000) 15.306 0.540 ( 3.541 6.134 0.000) 7.082 0.574 ( 5.458 9.453 0.000) 10.915 0.998 ( 3.156 5.467 0.000) 6.313 1.002 ( 1.103 1.911 0.000) 2.206 1.188 ( 0.393 0.680 0.000) 0.786 1.338 ( 5.716 9.901 0.000) 11.432 1.344 ( -1.382 -2.394 0.000) 2.764 1.355 ( -1.069 -1.852 0.000) 2.138 1.397 ( 4.067 7.045 0.000) 8.135 3.673 ( -0.244 -0.422 0.000) 0.487 3.722 ( 1.085 1.880 0.000) 2.171 4.195 ( -1.751 -3.033 0.000) 3.502 4.226 ( -1.397 -2.420 0.000) 2.795 9.633 ( -1.002 -1.735 0.000) 2.004 10.039 ( -0.005 -0.008 0.000) 0.010 10.067 ( 0.761 1.318 0.000) 1.522 10.437 ( -0.142 -0.245 0.000) 0.283 10.448 ( 0.399 0.691 0.000) 0.798 10.520 ( -0.351 -0.608 0.000) 0.702 10.522 ( -0.342 -0.592 0.000) 0.684 10.621 ( 0.488 0.845 0.000) 0.976 10.635 ( 0.894 1.549 0.000) 1.788 11.156 ( -1.354 -2.344 0.000) 2.707 17.523 ( -0.133 -0.230 0.000) 0.265 17.951 ( -2.318 -4.016 0.000) 4.637 20.265 ( -0.624 -1.082 0.000) 1.249 20.286 ( -0.283 -0.491 0.000) 0.567 20.330 ( 0.811 1.405 0.000) 1.623 20.839 ( -1.353 -2.344 0.000) 2.707 22.010 ( 0.219 0.379 0.000) 0.438 22.054 ( 0.846 1.465 0.000) 1.692 22.138 ( 1.783 3.088 0.000) 3.566 23.015 ( -0.188 -0.326 0.000) 0.376 ======================= Grid point 13 (8/70) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -0.720 5.434 0.000) 5.481 0.422 ( 7.662 2.257 0.000) 7.987 0.582 ( 0.208 13.946 0.000) 13.948 0.673 ( 4.392 6.112 0.000) 7.526 0.775 ( 9.381 0.964 0.000) 9.431 1.008 ( -0.806 8.171 0.000) 8.211 1.186 ( 9.283 2.436 0.000) 9.597 1.187 ( -0.792 -0.598 0.000) 0.993 1.286 ( -2.297 -2.745 0.000) 3.580 1.310 ( -1.663 -2.078 0.000) 2.662 1.525 ( 4.504 8.702 0.000) 9.798 1.569 ( 7.774 6.460 0.000) 10.107 3.657 ( -1.261 0.188 0.000) 1.275 3.775 ( 2.898 1.502 0.000) 3.264 4.120 ( -3.011 -3.339 0.000) 4.496 4.166 ( -2.366 -2.867 0.000) 3.717 9.595 ( -0.796 -2.586 0.000) 2.706 10.036 ( -0.940 1.229 0.000) 1.547 10.100 ( 1.021 1.720 0.000) 2.000 10.431 ( 0.136 -0.914 0.000) 0.924 10.462 ( 0.441 0.500 0.000) 0.667 10.506 ( -0.657 -0.400 0.000) 0.769 10.512 ( -0.127 -0.593 0.000) 0.607 10.638 ( 0.438 0.986 0.000) 1.079 10.675 ( 1.883 1.808 0.000) 2.611 11.098 ( -2.338 -2.720 0.000) 3.587 17.520 ( 0.030 0.029 0.000) 0.042 17.858 ( -3.525 -4.144 0.000) 5.440 20.243 ( -0.745 -0.875 0.000) 1.149 20.273 ( -0.526 -0.701 0.000) 0.876 20.366 ( 1.522 1.783 0.000) 2.345 20.781 ( -2.314 -2.715 0.000) 3.567 22.004 ( -1.837 2.083 0.000) 2.777 22.104 ( 3.762 -0.618 0.000) 3.812 22.206 ( 1.970 3.775 0.000) 4.258 23.006 ( -0.203 -0.845 0.000) 0.869 ======================= Grid point 14 (9/70) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -0.289 5.239 0.000) 5.247 0.586 ( 8.659 1.691 0.000) 8.822 0.686 ( -1.646 9.935 0.000) 10.070 0.802 ( 3.602 5.795 0.000) 6.823 0.854 ( -1.002 3.782 0.000) 3.913 1.142 ( -3.081 -1.706 0.000) 3.521 1.154 ( 7.745 4.587 0.000) 9.002 1.217 ( -2.419 -2.586 0.000) 3.541 1.264 ( -1.169 -1.999 0.000) 2.316 1.340 ( 5.987 1.435 0.000) 6.157 1.668 ( 3.514 5.845 0.000) 6.820 1.756 ( 6.694 4.762 0.000) 8.215 3.638 ( -1.240 0.618 0.000) 1.385 3.846 ( 3.614 1.275 0.000) 3.832 4.034 ( -3.054 -2.873 0.000) 4.193 4.092 ( -2.826 -2.974 0.000) 4.103 9.560 ( 0.021 -3.008 0.000) 3.008 10.033 ( -1.558 2.569 0.000) 3.004 10.130 ( 0.360 1.736 0.000) 1.773 10.425 ( 0.646 -1.558 0.000) 1.686 10.471 ( 0.214 0.166 0.000) 0.271 10.492 ( -0.543 -0.226 0.000) 0.588 10.507 ( 0.075 -0.410 0.000) 0.416 10.654 ( 0.183 0.958 0.000) 0.975 10.733 ( 2.497 1.971 0.000) 3.181 11.026 ( -2.707 -2.745 0.000) 3.856 17.527 ( 0.493 0.482 0.000) 0.689 17.758 ( -3.352 -3.519 0.000) 4.860 20.226 ( -0.319 -0.455 0.000) 0.556 20.255 ( -0.674 -0.793 0.000) 1.041 20.416 ( 1.898 1.999 0.000) 2.757 20.711 ( -2.559 -2.705 0.000) 3.723 21.995 ( -1.950 2.553 0.000) 3.213 22.157 ( 2.625 -0.088 0.000) 2.627 22.273 ( 2.251 2.044 0.000) 3.041 22.993 ( -0.002 -1.295 0.000) 1.295 ======================= Grid point 15 (10/70) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -1.241 3.975 0.000) 4.164 0.724 ( 6.019 -1.522 0.000) 6.209 0.729 ( -3.421 7.889 0.000) 8.599 0.863 ( -2.659 4.933 0.000) 5.604 0.907 ( 1.545 5.697 0.000) 5.903 1.057 ( -3.936 -1.699 0.000) 4.287 1.162 ( -1.044 -1.611 0.000) 1.920 1.236 ( 0.056 -1.584 0.000) 1.585 1.293 ( 3.997 1.174 0.000) 4.166 1.414 ( 2.353 -0.756 0.000) 2.472 1.752 ( 0.847 2.964 0.000) 3.083 1.873 ( 2.757 1.586 0.000) 3.181 3.629 ( -0.852 1.037 0.000) 1.342 3.918 ( 3.302 0.511 0.000) 3.341 3.975 ( -0.859 -1.064 0.000) 1.367 4.014 ( -2.711 -2.704 0.000) 3.829 9.539 ( 1.050 -2.909 0.000) 3.093 10.033 ( -2.064 3.592 0.000) 4.143 10.146 ( -0.278 1.228 0.000) 1.259 10.422 ( 1.007 -1.851 0.000) 2.107 10.473 ( 0.058 -0.041 0.000) 0.071 10.484 ( -0.245 0.002 0.000) 0.245 10.506 ( 0.180 -0.313 0.000) 0.361 10.663 ( -0.190 0.797 0.000) 0.819 10.790 ( 1.629 1.461 0.000) 2.188 10.961 ( -1.521 -2.031 0.000) 2.537 17.544 ( 0.510 0.693 0.000) 0.861 17.685 ( -1.395 -2.160 0.000) 2.571 20.224 ( 0.329 -0.084 0.000) 0.340 20.237 ( -0.557 -0.635 0.000) 0.845 20.463 ( 0.990 1.611 0.000) 1.891 20.651 ( -1.194 -1.961 0.000) 2.296 21.989 ( -1.813 2.848 0.000) 3.376 22.188 ( 0.709 0.396 0.000) 0.812 22.316 ( 1.493 -0.271 0.000) 1.518 22.983 ( 0.460 -1.383 0.000) 1.458 ======================= Grid point 23 (11/70) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 2.136 3.699 0.000) 4.271 0.465 ( 3.283 5.686 0.000) 6.566 0.800 ( 3.712 6.430 0.000) 7.425 0.815 ( 2.834 4.909 0.000) 5.668 0.841 ( 4.725 8.183 0.000) 9.449 1.116 ( 2.447 4.238 0.000) 4.894 1.162 ( -1.130 -1.957 0.000) 2.259 1.225 ( -1.876 -3.249 0.000) 3.752 1.263 ( -1.498 -2.594 0.000) 2.995 1.274 ( 3.213 5.564 0.000) 6.425 1.681 ( 3.560 6.165 0.000) 7.119 1.707 ( 4.306 7.458 0.000) 8.611 3.658 ( -0.051 -0.089 0.000) 0.102 3.814 ( 1.453 2.517 0.000) 2.906 4.047 ( -2.231 -3.864 0.000) 4.462 4.101 ( -2.071 -3.587 0.000) 4.142 9.541 ( -1.502 -2.601 0.000) 3.003 10.063 ( 0.848 1.470 0.000) 1.697 10.141 ( 1.202 2.082 0.000) 2.404 10.407 ( -0.808 -1.399 0.000) 1.615 10.470 ( 0.152 0.263 0.000) 0.304 10.499 ( -0.274 -0.475 0.000) 0.548 10.500 ( -0.188 -0.326 0.000) 0.376 10.659 ( 0.551 0.954 0.000) 1.102 10.720 ( 1.527 2.645 0.000) 3.054 11.036 ( -1.988 -3.444 0.000) 3.977 17.525 ( 0.304 0.526 0.000) 0.607 17.770 ( -2.606 -4.514 0.000) 5.213 20.227 ( -0.377 -0.654 0.000) 0.755 20.257 ( -0.532 -0.922 0.000) 1.064 20.409 ( 1.432 2.481 0.000) 2.865 20.719 ( -1.966 -3.406 0.000) 3.932 22.049 ( 0.978 1.694 0.000) 1.956 22.108 ( 0.861 1.492 0.000) 1.723 22.267 ( 1.289 2.233 0.000) 2.579 22.984 ( -0.708 -1.226 0.000) 1.416 ======================= Grid point 24 (12/70) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -2.047 5.522 0.000) 5.890 0.606 ( 6.692 0.549 0.000) 6.715 0.875 ( -2.322 8.081 0.000) 8.408 0.920 ( 3.092 5.758 0.000) 6.536 0.951 ( -0.126 5.003 0.000) 5.004 1.108 ( -3.089 -1.685 0.000) 3.519 1.164 ( -1.555 -2.593 0.000) 3.024 1.216 ( -0.567 -2.782 0.000) 2.840 1.225 ( 5.210 3.064 0.000) 6.044 1.362 ( 2.762 0.618 0.000) 2.830 1.774 ( 1.112 4.515 0.000) 4.650 1.835 ( 3.829 2.960 0.000) 4.840 3.656 ( -0.658 1.060 0.000) 1.248 3.871 ( 2.676 1.330 0.000) 2.988 3.978 ( -1.625 -2.653 0.000) 3.111 4.029 ( -2.301 -3.221 0.000) 3.959 9.499 ( -0.168 -2.745 0.000) 2.750 10.094 ( -0.125 3.275 0.000) 3.277 10.170 ( -0.386 1.987 0.000) 2.024 10.382 ( 0.445 -2.576 0.000) 2.614 10.472 ( 0.032 -0.019 0.000) 0.037 10.490 ( -0.393 -0.047 0.000) 0.396 10.498 ( 0.213 -0.387 0.000) 0.442 10.674 ( 0.078 0.945 0.000) 0.949 10.777 ( 1.987 2.503 0.000) 3.195 10.966 ( -2.048 -3.205 0.000) 3.804 17.542 ( 0.698 1.097 0.000) 1.300 17.687 ( -2.097 -3.481 0.000) 4.064 20.219 ( 0.017 -0.250 0.000) 0.251 20.238 ( -0.517 -0.820 0.000) 0.969 20.462 ( 1.539 2.603 0.000) 3.024 20.652 ( -1.868 -3.170 0.000) 3.679 22.063 ( -2.148 4.077 0.000) 4.608 22.159 ( 3.078 0.241 0.000) 3.088 22.293 ( 0.595 -0.145 0.000) 0.612 22.962 ( -0.110 -1.644 0.000) 1.648 ======================= Grid point 25 (13/70) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -2.679 4.640 0.000) 5.358 0.673 ( 1.902 -3.294 0.000) 3.804 0.895 ( -4.425 7.664 0.000) 8.850 0.970 ( -2.791 4.835 0.000) 5.583 1.008 ( -1.996 3.457 0.000) 3.992 1.039 ( -0.315 0.546 0.000) 0.631 1.134 ( 0.659 -1.141 0.000) 1.318 1.196 ( 1.336 -2.314 0.000) 2.671 1.298 ( 0.221 -0.383 0.000) 0.442 1.383 ( 1.219 -2.111 0.000) 2.438 1.806 ( -1.430 2.477 0.000) 2.860 1.884 ( 0.242 -0.420 0.000) 0.485 3.656 ( -0.874 1.514 0.000) 1.748 3.911 ( 0.594 -1.029 0.000) 1.189 3.958 ( 0.796 -1.379 0.000) 1.593 3.972 ( 0.327 -0.567 0.000) 0.655 9.483 ( 1.299 -2.250 0.000) 2.598 10.113 ( -2.208 3.824 0.000) 4.416 10.173 ( -0.812 1.406 0.000) 1.624 10.373 ( 1.619 -2.805 0.000) 3.239 10.472 ( 0.038 -0.066 0.000) 0.076 10.486 ( -0.097 0.167 0.000) 0.193 10.498 ( 0.219 -0.380 0.000) 0.439 10.679 ( -0.433 0.749 0.000) 0.865 10.817 ( -0.672 1.164 0.000) 1.344 10.922 ( 0.983 -1.702 0.000) 1.966 17.560 ( -0.487 0.844 0.000) 0.975 17.645 ( 0.993 -1.720 0.000) 1.986 20.221 ( 0.147 -0.254 0.000) 0.293 20.227 ( 0.153 -0.265 0.000) 0.306 20.496 ( -0.940 1.628 0.000) 1.880 20.612 ( 1.064 -1.842 0.000) 2.128 22.065 ( -2.558 4.431 0.000) 5.117 22.192 ( 0.200 -0.346 0.000) 0.400 22.294 ( 0.954 -1.653 0.000) 1.908 22.952 ( 0.834 -1.445 0.000) 1.669 ======================= Grid point 35 (14/70) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 1.283 2.222 0.000) 2.565 0.614 ( 0.210 0.364 0.000) 0.420 0.983 ( 1.556 2.694 0.000) 3.111 1.022 ( 2.424 4.199 0.000) 4.849 1.023 ( 1.074 1.860 0.000) 2.148 1.078 ( -0.891 -1.542 0.000) 1.781 1.122 ( -0.787 -1.363 0.000) 1.573 1.161 ( -1.267 -2.195 0.000) 2.534 1.291 ( 1.916 3.319 0.000) 3.832 1.355 ( -0.824 -1.428 0.000) 1.648 1.841 ( 1.203 2.083 0.000) 2.405 1.869 ( 0.296 0.513 0.000) 0.592 3.675 ( 0.364 0.630 0.000) 0.727 3.895 ( 0.455 0.789 0.000) 0.911 3.942 ( -0.247 -0.427 0.000) 0.493 3.971 ( -1.378 -2.387 0.000) 2.756 9.460 ( -0.602 -1.043 0.000) 1.204 10.156 ( 1.534 2.657 0.000) 3.068 10.193 ( -0.017 -0.029 0.000) 0.034 10.336 ( -0.909 -1.575 0.000) 1.819 10.471 ( -0.020 -0.035 0.000) 0.040 10.489 ( 0.002 0.004 0.000) 0.004 10.493 ( -0.088 -0.153 0.000) 0.176 10.687 ( 0.215 0.373 0.000) 0.430 10.831 ( 1.587 2.750 0.000) 3.175 10.903 ( -1.740 -3.013 0.000) 3.480 17.571 ( 0.992 1.719 0.000) 1.985 17.625 ( -1.508 -2.612 0.000) 3.016 20.218 ( 0.058 0.101 0.000) 0.116 20.225 ( -0.301 -0.521 0.000) 0.601 20.516 ( 1.588 2.751 0.000) 3.176 20.589 ( -1.713 -2.966 0.000) 3.425 22.136 ( 1.318 2.283 0.000) 2.636 22.168 ( 0.480 0.831 0.000) 0.960 22.273 ( -0.810 -1.404 0.000) 1.621 22.936 ( -0.441 -0.765 0.000) 0.883 ======================= Grid point 109 (15/70) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.122 ( 0.000 -0.000 6.214) 6.214 0.122 ( 0.000 0.000 6.214) 6.214 0.384 ( 0.000 0.000 19.028) 19.028 0.395 ( 0.000 -0.000 0.333) 0.333 0.395 ( 0.000 0.000 0.333) 0.333 0.942 ( 0.000 -0.000 0.837) 0.837 0.942 ( 0.000 0.000 0.837) 0.837 1.106 ( 0.000 -0.000 0.490) 0.490 1.171 ( 0.000 0.000 1.378) 1.378 1.220 ( 0.000 0.000 -0.467) 0.467 1.377 ( 0.000 0.000 -1.799) 1.799 1.377 ( 0.000 -0.000 -1.799) 1.799 3.707 ( 0.000 -0.000 2.556) 2.556 3.707 ( 0.000 0.000 2.556) 2.556 4.237 ( 0.000 0.000 -2.137) 2.137 4.237 ( 0.000 0.000 -2.137) 2.137 9.680 ( 0.000 0.000 1.236) 1.236 9.680 ( 0.000 -0.000 1.236) 1.236 10.026 ( 0.000 -0.000 -1.655) 1.655 10.026 ( 0.000 0.000 -1.655) 1.655 10.542 ( -0.000 0.000 0.472) 0.472 10.542 ( 0.000 -0.000 0.472) 0.472 10.601 ( -0.000 0.000 -0.018) 0.018 10.601 ( 0.000 -0.000 -0.018) 0.018 11.217 ( 0.000 0.000 1.211) 1.211 11.407 ( 0.000 0.000 -0.395) 0.395 17.526 ( 0.000 0.000 -0.308) 0.308 17.989 ( 0.000 0.000 -4.995) 4.995 20.289 ( 0.000 -0.000 -0.196) 0.196 20.293 ( 0.000 -0.000 -0.231) 0.231 20.953 ( 0.000 0.000 6.429) 6.429 21.853 ( 0.000 -0.000 -1.989) 1.989 22.008 ( 0.000 0.000 0.255) 0.255 22.008 ( 0.000 -0.000 0.255) 0.255 22.080 ( 0.000 0.000 -0.356) 0.356 22.080 ( 0.000 -0.000 -0.356) 0.356 ======================= Grid point 110 (16/70) ======================= q-point: ( 0.10 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 6.883 3.974 4.263) 9.019 0.333 ( 7.925 4.575 4.285) 10.104 0.384 ( -0.203 -0.117 7.070) 7.074 0.458 ( 4.640 2.679 0.961) 5.444 0.470 ( 9.260 5.346 9.550) 14.337 0.920 ( -1.943 -1.122 0.294) 2.262 0.980 ( 3.452 1.993 -1.018) 4.114 1.182 ( 6.140 3.545 -0.387) 7.100 1.197 ( 1.936 1.118 2.282) 3.194 1.291 ( 5.606 3.237 -0.130) 6.474 1.365 ( -0.800 -0.462 -1.180) 1.498 1.369 ( -0.824 -0.476 -1.386) 1.681 3.700 ( -0.635 -0.367 2.462) 2.569 3.722 ( 1.294 0.747 2.344) 2.779 4.216 ( -1.861 -1.074 -2.085) 2.994 4.230 ( -0.990 -0.572 -2.483) 2.733 9.670 ( -0.806 -0.466 1.325) 1.619 9.846 ( 8.590 4.959 -11.621) 15.278 10.035 ( 0.696 0.402 -1.795) 1.967 10.037 ( 1.398 0.807 -2.404) 2.896 10.536 ( -0.447 -0.258 0.597) 0.790 10.538 ( -0.300 -0.173 0.596) 0.690 10.607 ( 0.508 0.293 -0.085) 0.592 10.610 ( 0.685 0.395 -0.076) 0.794 11.119 ( -14.906 -8.606 17.741) 24.718 11.201 ( -1.400 -0.808 1.264) 2.052 17.500 ( -1.256 -0.725 -1.255) 1.918 17.958 ( -2.578 -1.489 -4.922) 5.752 20.280 ( -0.765 -0.442 -0.163) 0.898 20.290 ( -0.280 -0.161 -0.256) 0.412 20.885 ( -26.038 -15.033 32.854) 44.535 20.931 ( -1.874 -1.082 5.892) 6.277 22.002 ( -0.460 -0.266 0.328) 0.624 22.044 ( 3.055 1.764 0.690) 3.595 22.092 ( 0.934 0.539 -0.432) 1.161 22.762 ( 14.103 8.143 -17.779) 24.110 ======================= Grid point 111 (17/70) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 1.450 0.837 6.656) 6.863 0.385 ( 8.650 4.994 2.554) 10.310 0.468 ( 4.810 2.777 10.670) 12.029 0.580 ( 5.735 3.311 0.771) 6.667 0.760 ( 13.405 7.739 1.875) 15.592 0.868 ( -2.253 -1.301 -0.114) 2.604 1.084 ( 4.682 2.703 -3.447) 6.412 1.249 ( 2.645 1.527 3.907) 4.959 1.281 ( -0.491 -0.283 -3.696) 3.739 1.340 ( -1.634 -0.943 -0.430) 1.935 1.407 ( 6.618 3.821 1.925) 7.880 1.456 ( 8.466 4.888 0.199) 9.777 3.680 ( -1.061 -0.613 2.199) 2.517 3.765 ( 2.396 1.383 1.844) 3.325 4.155 ( -3.328 -1.921 -1.932) 4.301 4.190 ( -2.348 -1.356 -2.001) 3.370 9.646 ( -1.234 -0.712 1.532) 2.092 9.945 ( 0.864 0.499 -8.127) 8.188 10.056 ( 1.046 0.604 -2.166) 2.480 10.117 ( 4.808 2.776 -8.940) 10.523 10.524 ( -0.568 -0.328 0.889) 1.105 10.531 ( -0.236 -0.136 0.951) 0.989 10.622 ( 0.686 0.396 -0.201) 0.817 10.626 ( 0.575 0.332 0.109) 0.673 10.882 ( -6.247 -3.607 17.329) 18.771 11.156 ( -2.463 -1.422 1.462) 3.198 17.482 ( -0.394 -0.227 -2.964) 2.998 17.878 ( -4.200 -2.425 -4.715) 6.764 20.258 ( -1.078 -0.622 -0.095) 1.248 20.280 ( -0.563 -0.325 -0.305) 0.718 20.574 ( -5.851 -3.378 19.406) 20.548 20.873 ( -3.066 -1.770 4.774) 5.943 21.989 ( -0.557 -0.322 0.488) 0.808 22.119 ( 1.318 0.761 -0.600) 1.636 22.136 ( 4.650 2.685 1.539) 5.586 22.922 ( 2.981 1.721 -8.585) 9.249 ======================= Grid point 112 (18/70) ======================= q-point: ( 0.30 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 3.194 1.844 10.409) 11.043 0.551 ( 5.390 3.112 1.396) 6.378 0.594 ( 6.437 3.717 6.566) 9.918 0.710 ( 5.419 3.129 0.371) 6.268 0.828 ( -1.066 -0.616 -0.046) 1.232 1.039 ( 10.235 5.909 0.038) 11.818 1.144 ( 0.339 0.196 -2.013) 2.051 1.230 ( -2.938 -1.696 -2.974) 4.511 1.300 ( -1.597 -0.922 0.481) 1.906 1.332 ( 4.398 2.539 2.963) 5.880 1.577 ( 7.070 4.082 1.438) 8.290 1.658 ( 8.615 4.974 0.208) 9.950 3.654 ( -1.064 -0.614 1.823) 2.199 3.827 ( 2.987 1.725 1.248) 3.668 4.070 ( -3.870 -2.235 -1.692) 4.778 4.127 ( -3.058 -1.766 -1.401) 3.799 9.617 ( -1.165 -0.673 1.746) 2.204 9.944 ( -0.437 -0.252 -5.665) 5.688 10.079 ( 0.959 0.554 -2.646) 2.869 10.215 ( 3.527 2.036 -9.938) 10.740 10.512 ( -0.469 -0.271 1.250) 1.362 10.529 ( 0.110 0.064 1.587) 1.592 10.625 ( -0.824 -0.476 2.140) 2.342 10.637 ( 0.618 0.357 -0.288) 0.769 10.805 ( -0.900 -0.520 11.188) 11.237 11.092 ( -2.943 -1.699 1.920) 3.903 17.480 ( 0.269 0.155 -3.512) 3.526 17.776 ( -4.454 -2.571 -4.420) 6.781 20.235 ( -0.788 -0.455 -0.056) 0.912 20.264 ( -0.791 -0.456 -0.329) 0.970 20.510 ( -0.686 -0.396 11.530) 11.557 20.797 ( -3.415 -1.972 3.911) 5.554 21.977 ( -0.466 -0.269 0.661) 0.852 22.149 ( 1.220 0.704 -0.780) 1.610 22.243 ( 4.406 2.544 2.178) 5.534 22.958 ( 0.647 0.373 -4.921) 4.977 ======================= Grid point 113 (19/70) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 1.972 1.138 11.993) 12.208 0.633 ( 2.007 1.158 0.472) 2.365 0.756 ( 7.180 4.145 4.578) 9.470 0.805 ( 1.291 0.745 0.157) 1.499 0.832 ( 2.553 1.474 0.717) 3.034 1.086 ( -3.563 -2.057 -1.076) 4.253 1.163 ( -2.671 -1.542 -2.940) 4.262 1.231 ( 3.553 2.051 -0.059) 4.103 1.283 ( 1.506 0.870 1.202) 2.115 1.421 ( 2.792 1.612 1.440) 3.531 1.710 ( 4.203 2.427 1.428) 5.059 1.825 ( 5.442 3.142 0.087) 6.285 3.635 ( -0.597 -0.345 1.452) 1.607 3.898 ( 3.144 1.815 0.615) 3.682 3.990 ( -2.805 -1.619 -1.427) 3.540 4.054 ( -3.226 -1.862 -0.808) 3.812 9.595 ( -0.692 -0.399 1.892) 2.053 9.934 ( -0.362 -0.209 -5.072) 5.090 10.097 ( 0.552 0.319 -3.063) 3.129 10.277 ( 1.808 1.044 -9.215) 9.449 10.503 ( -0.253 -0.146 1.566) 1.593 10.538 ( 0.694 0.401 2.542) 2.665 10.595 ( -1.563 -0.902 3.914) 4.310 10.649 ( 0.364 0.210 -0.334) 0.537 10.815 ( 1.203 0.695 5.912) 6.073 11.028 ( -2.479 -1.431 2.751) 3.970 17.494 ( 0.793 0.458 -3.588) 3.703 17.684 ( -3.275 -1.891 -4.139) 5.606 20.224 ( -0.127 -0.073 -0.089) 0.172 20.245 ( -0.821 -0.474 -0.286) 0.990 20.517 ( 0.855 0.493 7.720) 7.783 20.724 ( -2.693 -1.555 3.638) 4.786 21.969 ( -0.263 -0.152 0.792) 0.848 22.172 ( 0.726 0.419 -0.914) 1.240 22.327 ( 2.649 1.530 2.479) 3.937 22.964 ( 0.020 0.011 -3.525) 3.525 ======================= Grid point 114 (20/70) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 0.000 12.331) 12.331 0.654 ( 0.000 0.000 0.230) 0.230 0.812 ( 0.000 0.000 0.262) 0.262 0.871 ( -0.000 -0.000 5.292) 5.292 0.875 ( 0.000 0.000 1.122) 1.122 1.012 ( 0.000 0.000 -1.517) 1.517 1.127 ( 0.000 0.000 -3.242) 3.242 1.244 ( 0.000 0.000 0.347) 0.347 1.331 ( 0.000 0.000 0.440) 0.440 1.452 ( 0.000 0.000 1.144) 1.144 1.760 ( 0.000 0.000 1.454) 1.454 1.890 ( 0.000 0.000 0.023) 0.023 3.628 ( 0.000 0.000 1.282) 1.282 3.955 ( 0.000 0.000 -1.298) 1.298 3.958 ( -0.000 -0.000 0.232) 0.232 3.994 ( 0.000 0.000 -0.449) 0.449 9.587 ( 0.000 0.000 1.942) 1.942 9.929 ( 0.000 0.000 -4.928) 4.928 10.104 ( 0.000 0.000 -3.231) 3.231 10.297 ( 0.000 0.000 -8.897) 8.897 10.500 ( 0.000 0.000 1.695) 1.695 10.559 ( -0.000 -0.000 3.534) 3.534 10.563 ( 0.000 0.000 3.591) 3.591 10.653 ( 0.000 0.000 -0.348) 0.348 10.835 ( 0.000 0.000 4.006) 4.006 10.995 ( 0.000 0.000 3.478) 3.478 17.507 ( 0.000 0.000 -3.586) 3.586 17.642 ( 0.000 0.000 -4.017) 4.017 20.228 ( 0.000 0.000 -0.152) 0.152 20.231 ( -0.000 -0.000 -0.221) 0.221 20.531 ( 0.000 0.000 6.418) 6.418 20.689 ( 0.000 0.000 3.721) 3.721 21.966 ( 0.000 0.000 0.840) 0.840 22.180 ( 0.000 0.000 -0.964) 0.964 22.358 ( 0.000 0.000 2.557) 2.557 22.964 ( 0.000 0.000 -3.147) 3.147 ======================= Grid point 121 (21/70) ======================= q-point: ( 0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 2.645 4.581 2.769) 5.970 0.430 ( 4.973 8.613 3.929) 10.693 0.431 ( 2.393 4.145 12.223) 13.127 0.536 ( 4.142 7.174 0.347) 8.291 0.611 ( 3.902 6.759 3.492) 8.550 0.978 ( 0.627 1.087 -1.990) 2.353 0.991 ( 3.210 5.559 -0.567) 6.444 1.213 ( 0.640 1.109 1.803) 2.212 1.295 ( 1.339 2.319 -2.186) 3.457 1.347 ( -0.755 -1.307 -0.881) 1.748 1.379 ( 3.076 5.327 1.664) 6.372 1.401 ( 4.044 7.004 0.327) 8.094 3.693 ( -0.334 -0.579 2.091) 2.195 3.744 ( 0.985 1.706 2.194) 2.948 4.175 ( -1.705 -2.953 -1.979) 3.943 4.204 ( -1.208 -2.091 -2.164) 3.243 9.648 ( -0.920 -1.593 1.521) 2.387 9.947 ( 1.801 3.119 -10.241) 10.856 10.045 ( 0.588 1.018 -2.178) 2.475 10.086 ( 2.324 4.025 -6.826) 8.258 10.529 ( -0.264 -0.457 0.818) 0.973 10.531 ( -0.237 -0.410 0.815) 0.942 10.619 ( 0.448 0.777 -0.193) 0.918 10.621 ( 0.366 0.634 -0.011) 0.732 10.926 ( -4.735 -8.202 18.482) 20.767 11.170 ( -1.290 -2.235 1.382) 2.927 17.485 ( -0.341 -0.591 -2.637) 2.724 17.903 ( -2.255 -3.906 -4.780) 6.572 20.264 ( -0.607 -1.051 -0.114) 1.219 20.283 ( -0.294 -0.510 -0.290) 0.656 20.618 ( -5.081 -8.801 22.654) 24.829 20.891 ( -1.638 -2.837 5.067) 6.034 22.014 ( 0.258 0.446 0.372) 0.635 22.060 ( 0.763 1.321 0.539) 1.618 22.140 ( 2.058 3.565 0.333) 4.130 22.898 ( 2.444 4.233 -10.373) 11.467 ======================= Grid point 122 (22/70) ======================= q-point: ( 0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 2.476 4.007 6.741) 8.224 0.519 ( 4.566 2.399 9.566) 10.868 0.597 ( -0.185 12.985 1.518) 13.075 0.676 ( 4.140 5.807 0.514) 7.150 0.779 ( 8.725 0.655 0.330) 8.756 0.991 ( 0.785 5.791 -1.601) 6.060 1.141 ( 3.325 4.695 -1.676) 5.992 1.231 ( 1.467 -1.876 -0.213) 2.391 1.282 ( 0.444 -0.647 1.418) 1.620 1.312 ( -1.306 -1.808 0.087) 2.233 1.538 ( 4.542 8.171 1.171) 9.422 1.574 ( 7.603 6.710 0.518) 10.154 3.675 ( -1.275 -0.068 1.802) 2.208 3.791 ( 2.580 1.402 1.649) 3.368 4.103 ( -2.928 -3.225 -1.769) 4.701 4.150 ( -2.153 -2.644 -1.633) 3.780 9.613 ( -0.752 -2.371 1.819) 3.082 9.971 ( -0.846 1.808 -6.258) 6.569 10.072 ( 0.964 1.177 -2.746) 3.139 10.174 ( 3.375 2.713 -9.891) 10.798 10.518 ( -0.520 -0.219 1.163) 1.293 10.525 ( 0.092 -0.368 1.272) 1.327 10.626 ( -0.150 -0.389 1.121) 1.196 10.636 ( 0.468 0.846 -0.256) 1.000 10.818 ( -1.886 -2.177 13.730) 14.029 11.115 ( -2.163 -2.544 1.697) 3.746 17.479 ( 0.027 0.025 -3.407) 3.407 17.812 ( -3.425 -4.023 -4.525) 6.956 20.242 ( -0.734 -0.861 -0.061) 1.133 20.270 ( -0.536 -0.699 -0.321) 0.937 20.520 ( -1.403 -1.660 13.640) 13.812 20.824 ( -2.573 -3.039 4.133) 5.739 22.010 ( -1.747 2.148 0.582) 2.829 22.105 ( 3.388 -0.516 0.054) 3.428 22.218 ( 2.432 3.958 1.368) 4.843 22.945 ( 0.941 0.399 -5.907) 5.994 ======================= Grid point 123 (23/70) ======================= q-point: ( 0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 1.311 4.025 10.063) 10.917 0.645 ( 7.402 1.582 5.480) 9.345 0.687 ( -1.583 8.789 0.031) 8.931 0.799 ( 2.992 5.213 -0.122) 6.011 0.854 ( 0.047 3.554 -0.072) 3.555 1.112 ( 2.762 1.237 -1.754) 3.498 1.163 ( 0.044 -0.680 -0.909) 1.136 1.206 ( -0.781 1.572 -0.230) 1.770 1.274 ( -0.678 -1.712 0.865) 2.034 1.362 ( 5.338 0.806 2.009) 5.760 1.681 ( 3.682 5.652 1.188) 6.849 1.759 ( 6.512 4.872 0.316) 8.139 3.653 ( -1.303 0.391 1.476) 2.007 3.855 ( 3.298 1.132 0.967) 3.618 4.020 ( -2.961 -2.725 -1.480) 4.287 4.081 ( -2.600 -2.788 -1.061) 3.957 9.580 ( -0.013 -2.752 2.068) 3.443 9.970 ( -1.644 2.548 -5.437) 6.225 10.096 ( 0.443 1.134 -3.242) 3.463 10.246 ( 2.690 0.954 -9.329) 9.756 10.508 ( -0.433 -0.048 1.532) 1.592 10.528 ( 0.550 -0.125 2.038) 2.114 10.605 ( -1.050 -1.459 3.513) 3.946 10.650 ( 0.195 0.882 -0.348) 0.968 10.806 ( 0.695 0.723 7.873) 7.937 11.050 ( -2.352 -2.489 2.321) 4.137 17.487 ( 0.552 0.538 -3.582) 3.664 17.715 ( -3.260 -3.414 -4.227) 6.336 20.226 ( -0.335 -0.462 -0.061) 0.574 20.252 ( -0.659 -0.772 -0.307) 1.061 20.510 ( 0.467 0.484 8.794) 8.820 20.748 ( -2.612 -2.815 3.628) 5.283 22.002 ( -1.906 2.644 0.785) 3.353 22.154 ( 2.233 0.218 -0.388) 2.277 22.294 ( 2.619 1.964 2.098) 3.889 22.952 ( 0.507 -0.965 -4.035) 4.179 ======================= Grid point 124 (24/70) ======================= q-point: ( 0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.298 2.640 11.048) 11.363 0.724 ( -3.008 7.058 -0.397) 7.683 0.772 ( 5.598 -0.988 4.160) 7.043 0.844 ( -1.288 2.852 -1.571) 3.502 0.926 ( 1.757 5.787 1.676) 6.276 1.057 ( -4.615 -0.801 -0.025) 4.684 1.133 ( -1.319 -0.872 -2.521) 2.975 1.239 ( 0.093 -0.777 0.703) 1.052 1.302 ( 3.382 0.571 0.520) 3.469 1.430 ( 2.218 -0.585 1.415) 2.695 1.765 ( 0.961 2.823 1.287) 3.248 1.875 ( 2.654 1.678 0.158) 3.144 3.640 ( -0.855 0.874 1.204) 1.716 3.920 ( 2.873 0.159 0.138) 2.881 3.964 ( -0.629 -0.699 -1.043) 1.404 4.009 ( -2.538 -2.568 -0.513) 3.647 9.561 ( 0.940 -2.651 2.203) 3.572 9.968 ( -1.925 3.214 -5.318) 6.505 10.109 ( -0.093 0.781 -3.513) 3.600 10.284 ( 1.323 -0.331 -8.706) 8.812 10.503 ( -0.228 0.114 1.781) 1.799 10.543 ( 1.193 0.125 3.043) 3.271 10.571 ( -1.084 -1.416 3.884) 4.274 10.659 ( -0.169 0.740 -0.386) 0.852 10.834 ( 0.740 1.157 4.632) 4.831 10.995 ( -1.088 -1.777 3.254) 3.865 17.505 ( 0.540 0.720 -3.593) 3.704 17.644 ( -1.371 -2.098 -4.009) 4.728 20.223 ( 0.295 -0.098 -0.124) 0.334 20.234 ( -0.526 -0.611 -0.240) 0.841 20.531 ( 0.559 0.931 6.440) 6.530 20.689 ( -1.105 -1.935 3.651) 4.277 21.998 ( -1.829 2.939 0.907) 3.579 22.182 ( 0.465 0.704 -0.602) 1.036 22.340 ( 1.641 -0.371 2.400) 2.931 22.949 ( 0.657 -1.400 -3.340) 3.680 ======================= Grid point 132 (25/70) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 3.331 5.769 5.627) 8.720 0.568 ( 1.656 2.869 9.381) 9.948 0.772 ( 2.704 4.684 -1.823) 5.708 0.832 ( 3.660 6.340 -1.058) 7.397 0.837 ( 3.483 6.033 1.340) 7.094 1.063 ( 2.186 3.786 -2.880) 5.235 1.177 ( -1.605 -2.779 -0.909) 3.336 1.260 ( -0.266 -0.461 3.779) 3.816 1.270 ( -1.302 -2.255 0.745) 2.708 1.276 ( 3.298 5.712 0.008) 6.596 1.688 ( 3.596 6.228 0.681) 7.224 1.716 ( 4.233 7.332 0.808) 8.505 3.671 ( -0.163 -0.283 1.354) 1.392 3.827 ( 1.289 2.233 1.243) 2.862 4.032 ( -2.131 -3.690 -1.479) 4.511 4.089 ( -1.929 -3.341 -1.175) 4.033 9.563 ( -1.378 -2.388 2.269) 3.570 10.004 ( 0.816 1.414 -5.477) 5.715 10.100 ( 0.820 1.420 -3.822) 4.159 10.221 ( 1.155 2.001 -9.204) 9.489 10.515 ( -0.101 -0.175 1.662) 1.675 10.519 ( -0.049 -0.084 1.706) 1.709 10.606 ( -0.892 -1.544 3.311) 3.760 10.654 ( 0.511 0.884 -0.467) 1.123 10.804 ( 0.363 0.629 8.920) 8.949 11.058 ( -1.810 -3.136 2.148) 4.210 17.485 ( 0.343 0.595 -3.576) 3.641 17.726 ( -2.529 -4.380 -4.257) 6.611 20.226 ( -0.381 -0.660 -0.052) 0.763 20.254 ( -0.523 -0.906 -0.308) 1.091 20.509 ( 0.243 0.420 9.220) 9.233 20.757 ( -2.058 -3.565 3.617) 5.480 22.057 ( 1.055 1.827 0.772) 2.246 22.111 ( 0.880 1.524 0.249) 1.777 22.283 ( 1.380 2.390 1.665) 3.223 22.940 ( -0.392 -0.678 -4.349) 4.418 ======================= Grid point 133 (26/70) ======================= q-point: ( 0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -1.068 4.606 8.659) 9.866 0.668 ( 5.881 0.867 5.706) 8.240 0.849 ( -0.646 7.012 -2.276) 7.401 0.892 ( -0.670 3.211 -3.870) 5.073 0.941 ( 2.178 4.639 0.526) 5.152 1.111 ( -2.769 -2.753 -1.467) 4.171 1.147 ( 1.311 2.410 0.618) 2.812 1.228 ( -0.615 -2.206 1.383) 2.676 1.263 ( 1.220 2.299 2.666) 3.726 1.373 ( 3.484 0.257 1.036) 3.644 1.783 ( 1.299 4.394 0.901) 4.669 1.840 ( 3.635 3.044 0.506) 4.768 3.666 ( -0.688 0.831 1.015) 1.481 3.876 ( 2.359 1.047 0.537) 2.636 3.967 ( -1.483 -2.379 -1.057) 2.996 4.022 ( -2.132 -3.021 -0.672) 3.758 9.525 ( -0.175 -2.494 2.608) 3.613 10.028 ( -0.597 3.030 -5.657) 6.445 10.120 ( -0.010 0.975 -4.537) 4.640 10.254 ( 1.431 -0.044 -8.082) 8.208 10.510 ( -0.395 0.243 2.065) 2.117 10.525 ( 0.793 -0.126 2.481) 2.607 10.573 ( -0.971 -1.660 4.000) 4.438 10.668 ( 0.124 0.826 -0.557) 1.004 10.833 ( 1.122 1.871 5.711) 6.114 10.996 ( -1.694 -2.871 2.891) 4.412 17.503 ( 0.730 1.138 -3.603) 3.848 17.646 ( -2.045 -3.380 -3.998) 5.621 20.218 ( -0.005 -0.269 -0.088) 0.283 20.236 ( -0.496 -0.791 -0.259) 0.969 20.530 ( 0.885 1.510 6.476) 6.708 20.689 ( -1.792 -3.117 3.536) 5.043 22.073 ( -2.119 4.196 0.992) 4.805 22.162 ( 2.854 0.547 0.270) 2.919 22.311 ( 0.798 -0.215 1.929) 2.098 22.925 ( 0.072 -1.588 -3.697) 4.024 ======================= Grid point 134 (27/70) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -1.951 3.379 9.093) 9.895 0.731 ( 1.494 -2.587 5.235) 6.028 0.880 ( -4.151 7.191 -1.407) 8.421 0.896 ( -1.226 2.123 -5.380) 5.912 1.021 ( -1.450 2.511 1.174) 3.128 1.034 ( 0.418 -0.725 -2.325) 2.471 1.158 ( -1.678 2.906 2.587) 4.238 1.211 ( 1.081 -1.873 1.563) 2.669 1.305 ( -0.008 0.014 0.564) 0.564 1.401 ( 1.265 -2.191 1.609) 2.998 1.817 ( -1.338 2.318 0.999) 2.857 1.888 ( 0.165 -0.286 0.380) 0.503 3.665 ( -0.774 1.341 0.859) 1.770 3.907 ( 0.621 -1.075 -0.462) 1.325 3.956 ( 0.739 -1.280 -0.203) 1.492 3.968 ( 0.261 -0.451 -0.424) 0.672 9.510 ( 1.170 -2.026 2.729) 3.595 10.039 ( -2.019 3.496 -5.994) 7.227 10.123 ( -0.272 0.470 -4.585) 4.617 10.266 ( 0.700 -1.212 -7.624) 7.751 10.508 ( -0.230 0.398 2.227) 2.274 10.542 ( 0.440 -0.763 3.594) 3.700 10.545 ( 0.293 -0.508 3.218) 3.271 10.674 ( -0.360 0.624 -0.582) 0.926 10.859 ( -0.758 1.313 4.350) 4.607 10.960 ( 0.952 -1.649 3.597) 4.069 17.521 ( -0.487 0.843 -3.617) 3.746 17.605 ( 0.962 -1.666 -3.874) 4.325 20.220 ( 0.147 -0.255 -0.138) 0.325 20.224 ( 0.147 -0.255 -0.205) 0.359 20.552 ( -0.675 1.169 5.365) 5.532 20.651 ( 1.020 -1.767 3.735) 4.256 22.076 ( -2.605 4.512 1.091) 5.323 22.194 ( -0.049 0.085 0.170) 0.196 22.314 ( 1.063 -1.842 2.113) 2.998 22.917 ( 0.913 -1.582 -3.531) 3.975 ======================= Grid point 144 (28/70) ======================= q-point: ( 0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.964 1.670 7.720) 7.957 0.684 ( 0.467 0.809 6.355) 6.424 0.921 ( 0.222 0.385 -6.817) 6.831 0.961 ( 2.310 4.000 -2.296) 5.158 1.012 ( 1.185 2.052 -0.895) 2.533 1.057 ( -1.453 -2.517 -2.402) 3.770 1.186 ( -0.857 -1.484 2.482) 3.016 1.195 ( 0.860 1.490 4.796) 5.095 1.311 ( 1.427 2.472 1.883) 3.420 1.366 ( -0.634 -1.097 0.944) 1.580 1.849 ( 1.184 2.051 0.749) 2.484 1.875 ( 0.307 0.531 0.602) 0.860 3.681 ( 0.296 0.513 0.652) 0.881 3.892 ( 0.185 0.321 -0.331) 0.497 3.939 ( -0.017 -0.030 -0.273) 0.275 3.968 ( -1.280 -2.216 -0.282) 2.575 9.489 ( -0.546 -0.946 2.965) 3.160 10.083 ( 1.293 2.240 -6.094) 6.620 10.124 ( -0.341 -0.591 -5.829) 5.869 10.250 ( -0.090 -0.156 -6.582) 6.585 10.516 ( 0.113 0.196 2.937) 2.946 10.526 ( 0.226 0.391 2.715) 2.753 10.544 ( -0.687 -1.189 3.448) 3.711 10.680 ( 0.188 0.325 -0.713) 0.806 10.876 ( 1.345 2.329 4.521) 5.261 10.940 ( -1.525 -2.642 3.599) 4.718 17.532 ( 0.989 1.713 -3.649) 4.151 17.586 ( -1.473 -2.550 -3.799) 4.807 20.216 ( 0.043 0.075 -0.134) 0.160 20.223 ( -0.284 -0.491 -0.200) 0.601 20.568 ( 1.222 2.117 4.886) 5.464 20.629 ( -1.551 -2.686 3.844) 4.939 22.147 ( 1.311 2.271 1.154) 2.865 22.176 ( 0.595 1.031 0.780) 1.423 22.290 ( -0.825 -1.429 1.809) 2.448 22.899 ( -0.455 -0.787 -3.708) 3.818 ======================= Grid point 218 (29/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 0.000 -0.000 5.694) 5.694 0.238 ( 0.000 0.000 5.694) 5.694 0.408 ( 0.000 0.000 0.930) 0.930 0.408 ( 0.000 0.000 0.930) 0.930 0.723 ( 0.000 0.000 15.603) 15.603 0.970 ( 0.000 0.000 2.199) 2.199 0.970 ( -0.000 -0.000 2.199) 2.199 1.120 ( 0.000 0.000 0.900) 0.900 1.199 ( 0.000 -0.000 1.157) 1.157 1.207 ( 0.000 -0.000 -0.867) 0.867 1.324 ( 0.000 0.000 -3.687) 3.687 1.324 ( 0.000 -0.000 -3.687) 3.687 3.777 ( 0.000 0.000 4.462) 4.462 3.777 ( 0.000 0.000 4.462) 4.462 4.178 ( 0.000 0.000 -3.928) 3.928 4.178 ( 0.000 -0.000 -3.928) 3.928 9.715 ( 0.000 0.000 2.399) 2.399 9.715 ( 0.000 -0.000 2.399) 2.399 9.981 ( 0.000 0.000 -2.964) 2.964 9.981 ( 0.000 0.000 -2.964) 2.964 10.554 ( 0.000 -0.000 0.767) 0.767 10.554 ( -0.000 -0.000 0.767) 0.767 10.600 ( 0.000 -0.000 -0.146) 0.146 10.600 ( 0.000 -0.000 -0.146) 0.146 11.250 ( 0.000 0.000 2.053) 2.053 11.395 ( 0.000 0.000 -0.901) 0.901 17.523 ( 0.000 -0.000 0.264) 0.264 17.863 ( 0.000 0.000 -7.393) 7.393 20.284 ( 0.000 0.000 -0.264) 0.264 20.287 ( 0.000 -0.000 -0.317) 0.317 21.119 ( 0.000 0.000 10.175) 10.175 21.793 ( 0.000 0.000 -4.298) 4.298 22.015 ( 0.000 -0.000 0.493) 0.493 22.015 ( -0.000 0.000 0.493) 0.493 22.070 ( 0.000 0.000 -0.635) 0.635 22.070 ( 0.000 0.000 -0.635) 0.635 ======================= Grid point 219 (30/70) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 5.517 3.185 5.676) 8.532 0.390 ( 7.115 4.108 3.603) 8.971 0.483 ( 8.001 4.619 3.536) 9.892 0.484 ( 5.087 2.937 1.541) 6.072 0.728 ( 0.738 0.426 13.433) 13.460 0.932 ( -2.751 -1.588 1.157) 3.380 0.967 ( 0.705 0.407 -0.095) 0.820 1.167 ( 3.236 1.869 -1.343) 3.971 1.244 ( 3.189 1.841 2.232) 4.306 1.287 ( 6.128 3.538 -0.212) 7.080 1.327 ( 0.197 0.114 -2.739) 2.749 1.334 ( 1.590 0.918 -1.905) 2.646 3.767 ( -0.840 -0.485 4.319) 4.426 3.786 ( 0.879 0.507 4.209) 4.329 4.158 ( -1.736 -1.003 -3.835) 4.327 4.168 ( -0.867 -0.500 -3.859) 3.987 9.708 ( -0.620 -0.358 2.538) 2.637 9.755 ( 2.929 1.691 -0.467) 3.414 9.984 ( 0.391 0.226 -3.195) 3.227 9.986 ( 0.416 0.240 -3.151) 3.188 10.551 ( -0.223 -0.129 0.915) 0.951 10.553 ( -0.083 -0.048 0.899) 0.905 10.604 ( 0.388 0.224 -0.238) 0.507 10.607 ( 0.564 0.326 -0.251) 0.698 11.234 ( -1.337 -0.772 2.045) 2.563 11.293 ( -7.400 -4.273 3.710) 9.316 17.490 ( -2.355 -1.360 0.211) 2.727 17.834 ( -2.446 -1.412 -7.327) 7.853 20.276 ( -0.696 -0.402 -0.210) 0.831 20.284 ( -0.334 -0.193 -0.363) 0.530 21.080 ( -3.154 -1.821 8.942) 9.656 21.301 ( -22.094 -12.756 12.028) 28.205 22.011 ( -0.299 -0.173 0.627) 0.716 22.065 ( 4.094 2.364 1.520) 4.966 22.080 ( 0.766 0.443 -0.774) 1.176 22.476 ( 16.166 9.333 -11.661) 22.009 ======================= Grid point 220 (31/70) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 7.333 4.233 4.326) 9.508 0.500 ( 4.437 2.562 6.421) 8.215 0.605 ( 5.376 3.104 1.700) 6.436 0.682 ( 4.662 2.691 8.865) 10.371 0.813 ( 8.936 5.159 3.767) 10.984 0.867 ( -2.630 -1.519 0.222) 3.045 1.025 ( 3.887 2.244 -2.574) 5.174 1.197 ( -0.816 -0.471 -4.945) 5.034 1.320 ( 3.141 1.813 3.130) 4.791 1.327 ( -0.260 -0.150 -0.585) 0.657 1.438 ( 7.052 4.072 1.253) 8.239 1.461 ( 8.628 4.981 0.279) 9.967 3.740 ( -1.433 -0.827 3.912) 4.247 3.817 ( 1.714 0.989 3.413) 3.945 4.101 ( -3.088 -1.783 -3.560) 5.038 4.138 ( -1.787 -1.031 -3.357) 3.940 9.689 ( -0.974 -0.562 2.869) 3.082 9.818 ( 2.045 1.180 -3.544) 4.258 9.998 ( 0.594 0.343 -3.632) 3.696 10.007 ( 1.735 1.002 -4.515) 4.940 10.545 ( -0.244 -0.141 1.253) 1.285 10.553 ( 0.136 0.078 1.202) 1.212 10.616 ( 0.565 0.326 -0.412) 0.772 10.622 ( 0.667 0.385 -0.434) 0.884 11.123 ( -6.484 -3.744 8.102) 11.031 11.192 ( -2.204 -1.272 2.164) 3.340 17.440 ( -1.681 -0.971 -0.980) 2.175 17.759 ( -3.918 -2.262 -7.073) 8.397 20.256 ( -1.002 -0.578 -0.096) 1.161 20.272 ( -0.618 -0.357 -0.455) 0.846 20.925 ( -11.128 -6.425 14.739) 19.553 20.990 ( -4.395 -2.537 6.769) 8.460 22.003 ( -0.341 -0.197 0.925) 1.006 22.102 ( 1.094 0.631 -1.083) 1.663 22.182 ( 5.614 3.241 3.204) 7.231 22.730 ( 6.936 4.004 -10.384) 13.114 ======================= Grid point 221 (32/70) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 3.995 2.306 2.287) 5.148 0.622 ( 5.972 3.448 8.035) 10.588 0.731 ( 5.527 3.191 1.674) 6.598 0.750 ( 2.956 1.707 8.128) 8.816 0.822 ( -1.183 -0.683 -0.335) 1.406 1.036 ( 7.347 4.242 -0.375) 8.491 1.116 ( 4.415 2.549 -0.828) 5.165 1.155 ( -2.472 -1.427 -4.598) 5.412 1.313 ( -0.922 -0.532 1.017) 1.473 1.390 ( 2.999 1.732 2.656) 4.364 1.609 ( 7.114 4.107 1.628) 8.374 1.663 ( 8.470 4.890 0.193) 9.782 3.705 ( -1.511 -0.872 3.328) 3.758 3.862 ( 2.199 1.270 2.289) 3.419 4.023 ( -3.553 -2.051 -3.140) 5.166 4.089 ( -2.368 -1.367 -2.464) 3.681 9.666 ( -0.948 -0.547 3.222) 3.402 9.844 ( 0.412 0.238 -3.637) 3.668 10.011 ( 0.498 0.288 -4.215) 4.254 10.059 ( 2.475 1.429 -6.763) 7.341 10.541 ( -0.145 -0.084 1.637) 1.645 10.560 ( 0.574 0.332 1.511) 1.650 10.629 ( 0.539 0.311 -0.557) 0.835 10.633 ( 0.179 0.103 -0.375) 0.428 11.009 ( -3.499 -2.020 8.698) 9.591 11.139 ( -2.351 -1.357 2.583) 3.748 17.417 ( -0.394 -0.228 -2.452) 2.494 17.665 ( -4.069 -2.349 -6.578) 8.084 20.234 ( -0.782 -0.451 -0.028) 0.903 20.256 ( -0.784 -0.452 -0.497) 1.033 20.753 ( -4.589 -2.649 11.877) 13.006 20.891 ( -4.113 -2.375 5.223) 7.060 21.996 ( -0.271 -0.156 1.246) 1.285 22.127 ( 1.019 0.588 -1.413) 1.839 22.306 ( 4.890 2.823 4.210) 7.044 22.833 ( 2.689 1.553 -7.522) 8.138 ======================= Grid point 222 (33/70) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 1.450 0.837 0.977) 1.938 0.737 ( 3.245 1.874 11.160) 11.772 0.810 ( -0.017 -0.010 -0.447) 0.447 0.846 ( 4.197 2.423 1.367) 5.035 0.849 ( 5.831 3.367 4.319) 7.999 1.074 ( -1.991 -1.150 0.215) 2.309 1.093 ( -2.738 -1.581 -3.901) 5.021 1.251 ( 4.726 2.729 1.590) 5.684 1.292 ( -0.303 -0.175 0.218) 0.413 1.451 ( 2.063 1.191 1.409) 2.768 1.743 ( 4.294 2.479 1.850) 5.292 1.826 ( 5.291 3.055 -0.079) 6.110 3.676 ( -0.943 -0.544 2.749) 2.956 3.915 ( 2.374 1.371 1.076) 2.945 3.950 ( -2.539 -1.466 -2.692) 3.980 4.032 ( -2.525 -1.458 -1.413) 3.240 9.648 ( -0.575 -0.332 3.468) 3.531 9.847 ( -0.028 -0.016 -3.179) 3.179 10.020 ( 0.260 0.150 -4.681) 4.691 10.107 ( 1.566 0.904 -8.113) 8.312 10.539 ( -0.046 -0.027 1.938) 1.938 10.579 ( 1.033 0.596 1.574) 1.975 10.627 ( -0.659 -0.380 0.272) 0.808 10.639 ( 0.330 0.190 -0.640) 0.745 10.957 ( -1.169 -0.675 7.554) 7.673 11.091 ( -1.633 -0.943 3.360) 3.853 17.419 ( 0.491 0.283 -3.453) 3.499 17.582 ( -2.942 -1.699 -5.963) 6.863 20.222 ( -0.210 -0.121 -0.089) 0.259 20.238 ( -0.734 -0.424 -0.426) 0.949 20.690 ( -1.287 -0.743 9.069) 9.190 20.810 ( -2.736 -1.579 4.679) 5.645 21.991 ( -0.148 -0.086 1.487) 1.497 22.146 ( 0.608 0.351 -1.660) 1.803 22.396 ( 2.801 1.617 4.556) 5.588 22.871 ( 0.864 0.499 -5.794) 5.879 ======================= Grid point 223 (34/70) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 0.000 0.665) 0.665 0.772 ( 0.000 0.000 12.057) 12.057 0.811 ( 0.000 0.000 -0.620) 0.620 0.903 ( 0.000 0.000 1.640) 1.640 0.983 ( -0.000 -0.000 5.221) 5.221 0.988 ( 0.000 0.000 -0.330) 0.330 1.052 ( 0.000 0.000 -3.948) 3.948 1.271 ( 0.000 0.000 2.381) 2.381 1.324 ( 0.000 0.000 -1.166) 1.166 1.476 ( 0.000 0.000 1.009) 1.009 1.794 ( 0.000 0.000 1.945) 1.945 1.889 ( 0.000 0.000 -0.211) 0.211 3.665 ( 0.000 0.000 2.486) 2.486 3.919 ( 0.000 0.000 -2.479) 2.479 3.962 ( -0.000 -0.000 0.213) 0.213 3.983 ( 0.000 0.000 -0.612) 0.612 9.641 ( 0.000 0.000 3.554) 3.554 9.846 ( 0.000 0.000 -3.000) 3.000 10.023 ( 0.000 0.000 -4.858) 4.858 10.126 ( 0.000 0.000 -8.503) 8.503 10.538 ( 0.000 0.000 2.051) 2.051 10.604 ( -0.000 -0.000 1.097) 1.097 10.607 ( 0.000 0.000 1.172) 1.172 10.643 ( 0.000 0.000 -0.666) 0.666 10.946 ( 0.000 0.000 6.701) 6.701 11.071 ( 0.000 0.000 3.871) 3.871 17.429 ( 0.000 0.000 -3.863) 3.863 17.544 ( 0.000 0.000 -5.617) 5.617 20.224 ( 0.000 0.000 -0.221) 0.221 20.225 ( -0.000 -0.000 -0.293) 0.293 20.678 ( -0.000 -0.000 7.878) 7.878 20.776 ( 0.000 0.000 4.706) 4.706 21.989 ( 0.000 0.000 1.577) 1.577 22.153 ( 0.000 0.000 -1.751) 1.751 22.429 ( 0.000 0.000 4.615) 4.615 22.880 ( 0.000 0.000 -5.241) 5.241 ======================= Grid point 230 (35/70) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 4.357 7.547 6.103) 10.639 0.508 ( 3.479 6.025 3.770) 7.913 0.547 ( 4.984 8.632 1.816) 10.132 0.621 ( 3.163 5.479 4.973) 8.047 0.735 ( 0.064 0.110 9.138) 9.139 0.942 ( -0.203 -0.352 -1.500) 1.554 0.979 ( 2.930 5.075 -0.520) 5.883 1.198 ( 0.221 0.382 -3.449) 3.477 1.295 ( 1.194 2.069 1.905) 3.055 1.323 ( -0.025 -0.043 -1.384) 1.384 1.406 ( 4.133 7.158 1.086) 8.337 1.408 ( 4.291 7.433 0.358) 8.590 3.752 ( -0.599 -1.038 3.920) 4.099 3.803 ( 0.702 1.215 3.800) 4.051 4.120 ( -1.576 -2.730 -3.643) 4.817 4.147 ( -0.934 -1.617 -3.550) 4.011 9.691 ( -0.706 -1.222 2.853) 3.183 9.809 ( 1.762 3.052 -3.243) 4.789 9.989 ( 0.264 0.457 -3.493) 3.533 10.002 ( 0.720 1.247 -3.896) 4.154 10.549 ( -0.076 -0.131 1.149) 1.159 10.550 ( -0.056 -0.096 1.116) 1.122 10.613 ( 0.353 0.612 -0.387) 0.806 10.617 ( 0.369 0.639 -0.371) 0.826 11.166 ( -4.121 -7.138 7.397) 11.074 11.205 ( -1.183 -2.049 2.089) 3.156 17.452 ( -1.160 -2.010 -0.571) 2.389 17.782 ( -2.114 -3.661 -7.164) 8.318 20.262 ( -0.560 -0.970 -0.128) 1.127 20.276 ( -0.328 -0.567 -0.428) 0.783 21.000 ( -7.955 -13.778 14.990) 21.859 21.016 ( -2.461 -4.262 7.306) 8.809 22.024 ( 0.346 0.599 0.640) 0.942 22.069 ( 0.477 0.826 0.201) 0.975 22.159 ( 2.917 5.053 1.862) 6.124 22.679 ( 4.969 8.607 -11.204) 14.977 ======================= Grid point 231 (36/70) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 4.709 3.928 7.159) 9.426 0.630 ( -0.746 10.126 2.019) 10.352 0.698 ( 3.883 5.602 2.600) 7.295 0.724 ( 1.658 1.551 8.694) 8.986 0.784 ( 6.733 -0.257 0.227) 6.742 0.958 ( 3.364 2.757 -1.572) 4.625 1.115 ( 2.714 7.559 -1.272) 8.132 1.180 ( -1.364 -1.139 -3.767) 4.165 1.315 ( -0.344 -0.926 0.485) 1.100 1.338 ( 3.017 0.123 3.041) 4.286 1.563 ( 4.963 7.484 1.202) 9.060 1.587 ( 7.015 7.258 0.701) 10.118 3.725 ( -1.415 -0.687 3.371) 3.720 3.836 ( 1.798 0.994 2.896) 3.551 4.054 ( -2.703 -2.910 -3.268) 5.143 4.106 ( -1.642 -2.110 -2.838) 3.899 9.664 ( -0.630 -1.801 3.350) 3.855 9.855 ( 0.383 2.262 -4.280) 4.856 10.003 ( 0.744 0.355 -4.131) 4.212 10.037 ( 1.651 1.734 -5.649) 6.135 10.545 ( -0.281 0.125 1.491) 1.522 10.553 ( 0.445 -0.035 1.427) 1.495 10.626 ( 0.306 0.606 -0.504) 0.846 10.629 ( 0.436 0.320 -0.463) 0.711 11.043 ( -3.436 -3.791 8.825) 10.201 11.157 ( -1.803 -2.187 2.363) 3.691 17.422 ( -0.628 -0.735 -1.976) 2.200 17.698 ( -3.153 -3.698 -6.773) 8.336 20.241 ( -0.703 -0.826 -0.041) 1.085 20.262 ( -0.555 -0.708 -0.487) 1.023 20.796 ( -4.828 -5.742 12.964) 14.979 20.924 ( -3.284 -3.934 5.611) 7.599 22.026 ( -1.431 2.248 1.006) 2.848 22.102 ( 2.374 0.048 -0.416) 2.410 22.264 ( 3.577 4.184 3.390) 6.465 22.799 ( 2.962 2.526 -8.543) 9.388 ======================= Grid point 232 (37/70) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 2.801 5.126 5.647) 8.125 0.689 ( 1.224 4.440 2.845) 5.414 0.758 ( 2.068 0.181 3.811) 4.340 0.812 ( 2.782 3.379 2.690) 5.137 0.856 ( 1.916 3.961 0.644) 4.447 1.082 ( 4.075 1.771 -1.719) 4.764 1.124 ( -2.796 -0.911 -1.879) 3.490 1.215 ( 1.786 5.340 0.431) 5.647 1.294 ( -0.688 -1.287 1.490) 2.085 1.405 ( 4.144 0.029 2.071) 4.633 1.708 ( 4.088 5.350 1.530) 6.905 1.766 ( 6.045 5.075 0.267) 7.897 3.695 ( -1.488 -0.177 2.803) 3.178 3.881 ( 2.416 0.634 1.658) 2.998 3.978 ( -2.696 -2.288 -2.741) 4.474 4.052 ( -1.977 -2.281 -1.880) 3.556 9.637 ( -0.096 -2.066 3.780) 4.309 9.871 ( -0.900 2.249 -3.910) 4.599 10.017 ( 0.429 0.283 -4.686) 4.714 10.085 ( 1.958 1.118 -7.412) 7.747 10.542 ( -0.237 0.248 1.822) 1.854 10.565 ( 0.942 0.161 1.633) 1.892 10.628 ( -0.168 -0.459 -0.000) 0.488 10.640 ( 0.224 0.656 -0.681) 0.971 10.975 ( -1.711 -1.143 8.150) 8.406 11.105 ( -1.654 -1.932 3.022) 3.950 17.416 ( 0.206 0.187 -3.133) 3.145 17.610 ( -2.946 -3.074 -6.185) 7.509 20.225 ( -0.377 -0.487 -0.043) 0.617 20.244 ( -0.619 -0.723 -0.465) 1.059 20.704 ( -1.835 -2.044 9.910) 10.283 20.834 ( -2.794 -3.150 4.710) 6.317 22.024 ( -1.730 2.838 1.405) 3.609 22.141 ( 1.353 1.017 -0.925) 1.928 22.355 ( 3.329 1.738 4.162) 5.606 22.847 ( 1.665 -0.256 -6.501) 6.716 ======================= Grid point 233 (38/70) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -2.235 5.492 -0.350) 5.940 0.753 ( 0.723 0.458 7.626) 7.673 0.811 ( 2.192 0.687 1.618) 2.810 0.865 ( 2.174 -0.188 3.775) 4.360 0.952 ( 3.752 3.951 0.069) 5.449 1.053 ( -3.806 -1.502 -0.060) 4.092 1.101 ( -3.343 3.888 -0.023) 5.128 1.272 ( -0.322 -0.701 2.218) 2.348 1.300 ( 2.677 1.017 -0.403) 2.892 1.458 ( 1.917 -0.405 1.255) 2.327 1.796 ( 1.218 2.555 1.742) 3.323 1.877 ( 2.399 1.865 -0.030) 3.039 3.675 ( -0.867 0.464 2.368) 2.564 3.913 ( 0.254 -1.302 -1.465) 1.976 3.944 ( 1.350 0.710 -0.418) 1.581 3.996 ( -1.965 -2.146 -0.845) 3.030 9.622 ( 0.647 -1.951 4.020) 4.515 9.875 ( -1.366 2.482 -3.633) 4.607 10.023 ( 0.107 0.124 -5.004) 5.007 10.117 ( 0.938 0.126 -8.211) 8.265 10.541 ( -0.194 0.305 2.023) 2.055 10.587 ( 1.323 0.231 1.469) 1.990 10.613 ( -0.712 -1.007 0.853) 1.500 10.648 ( -0.095 0.564 -0.748) 0.942 10.954 ( -0.614 0.349 6.853) 6.889 11.069 ( -0.497 -1.256 3.844) 4.074 17.428 ( 0.420 0.543 -3.836) 3.897 17.546 ( -1.231 -1.858 -5.629) 6.054 20.220 ( 0.193 -0.144 -0.157) 0.288 20.228 ( -0.436 -0.543 -0.344) 0.776 20.678 ( -0.190 -0.399 7.828) 7.840 20.774 ( -0.936 -1.930 4.617) 5.091 22.023 ( -1.841 3.147 1.643) 3.999 22.165 ( -0.131 1.502 -1.189) 1.920 22.406 ( 1.941 -0.643 4.403) 4.855 22.861 ( 1.146 -1.444 -5.523) 5.823 ======================= Grid point 241 (39/70) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 3.218 5.574 6.595) 9.215 0.740 ( 1.232 2.134 0.006) 2.464 0.759 ( 1.536 2.660 7.973) 8.544 0.802 ( 1.460 2.528 -1.558) 3.309 0.860 ( 3.508 6.077 0.858) 7.069 1.021 ( 2.881 4.990 -1.792) 6.034 1.149 ( -0.760 -1.316 -1.260) 1.974 1.268 ( 3.376 5.847 -1.016) 6.827 1.293 ( -0.637 -1.103 1.750) 2.165 1.336 ( 0.230 0.398 3.640) 3.669 1.705 ( 3.678 6.371 1.009) 7.425 1.733 ( 4.076 7.060 0.824) 8.194 3.710 ( -0.467 -0.808 2.663) 2.822 3.859 ( 0.819 1.418 2.062) 2.633 3.991 ( -1.846 -3.197 -2.737) 4.595 4.057 ( -1.548 -2.682 -2.085) 3.733 9.626 ( -1.050 -1.819 4.101) 4.608 9.896 ( 0.962 1.666 -4.623) 5.007 10.012 ( 0.290 0.503 -4.834) 4.869 10.072 ( 1.010 1.750 -6.755) 7.051 10.550 ( 0.138 0.240 1.792) 1.813 10.553 ( 0.156 0.271 1.625) 1.655 10.627 ( -0.217 -0.375 -0.014) 0.434 10.642 ( 0.415 0.719 -0.765) 1.129 10.986 ( -1.078 -1.867 8.397) 8.669 11.110 ( -1.418 -2.455 2.879) 4.041 17.415 ( 0.065 0.112 -3.004) 3.007 17.620 ( -2.284 -3.956 -6.260) 7.750 20.225 ( -0.391 -0.678 -0.029) 0.783 20.246 ( -0.499 -0.865 -0.469) 1.104 20.710 ( -1.669 -2.892 10.188) 10.721 20.843 ( -2.325 -4.028 4.705) 6.616 22.076 ( 1.238 2.145 1.166) 2.737 22.116 ( 0.991 1.717 0.209) 1.993 22.333 ( 1.530 2.650 3.587) 4.715 22.828 ( 0.280 0.485 -6.945) 6.967 ======================= Grid point 242 (40/70) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 2.759 3.646 6.627) 8.052 0.780 ( -0.163 1.954 1.869) 2.709 0.804 ( 0.228 5.164 -0.938) 5.253 0.833 ( 1.977 -0.548 1.683) 2.653 0.944 ( 0.713 3.856 -0.598) 3.967 1.069 ( -0.087 -2.445 -1.945) 3.125 1.178 ( 1.130 5.144 1.817) 5.571 1.266 ( -0.591 -1.278 2.222) 2.630 1.307 ( -1.783 3.771 1.845) 4.561 1.398 ( 4.443 -0.681 1.442) 4.721 1.805 ( 1.694 4.124 1.238) 4.627 1.850 ( 3.196 3.203 0.441) 4.546 3.696 ( -0.782 0.257 2.095) 2.251 3.887 ( 1.188 -0.070 0.377) 1.249 3.940 ( -0.805 -1.332 -1.580) 2.218 4.003 ( -1.639 -2.474 -1.196) 3.199 9.596 ( -0.181 -1.837 4.676) 5.027 9.921 ( -0.460 2.527 -4.664) 5.325 10.019 ( 0.272 -0.159 -5.356) 5.365 10.103 ( 0.995 0.684 -7.512) 7.609 10.551 ( -0.370 0.631 1.949) 2.082 10.567 ( 1.103 0.056 1.721) 2.045 10.613 ( -0.579 -1.042 0.750) 1.408 10.654 ( 0.156 0.608 -0.910) 1.106 10.968 ( -0.352 0.353 7.139) 7.156 11.065 ( -1.015 -2.089 3.746) 4.407 17.426 ( 0.550 0.845 -3.793) 3.924 17.548 ( -1.823 -2.995 -5.645) 6.646 20.216 ( -0.066 -0.322 -0.095) 0.342 20.229 ( -0.436 -0.715 -0.384) 0.922 20.677 ( -0.312 -0.579 7.751) 7.779 20.771 ( -1.656 -3.061 4.473) 5.667 22.099 ( -1.918 4.431 1.607) 5.088 22.167 ( 2.170 1.483 0.238) 2.639 22.367 ( 1.266 -0.491 3.791) 4.027 22.827 ( 0.528 -1.489 -6.085) 6.287 ======================= Grid point 243 (41/70) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -1.134 1.963 2.710) 3.534 0.817 ( 0.197 -0.341 3.276) 3.300 0.821 ( -1.446 2.504 0.915) 3.033 0.863 ( -1.473 2.552 2.029) 3.578 0.967 ( 0.700 -1.212 -3.763) 4.015 1.046 ( 0.170 -0.295 1.256) 1.302 1.210 ( -3.274 5.671 2.419) 6.981 1.252 ( 0.393 -0.680 2.254) 2.387 1.320 ( -0.642 1.111 1.248) 1.790 1.433 ( 1.282 -2.220 1.463) 2.951 1.840 ( -1.109 1.922 1.348) 2.596 1.895 ( -0.019 0.033 0.255) 0.257 3.691 ( -0.528 0.914 1.846) 2.126 3.889 ( 0.560 -0.970 -1.492) 1.866 3.951 ( 0.612 -1.060 -0.273) 1.254 3.959 ( 0.208 -0.360 -0.466) 0.624 9.585 ( 0.836 -1.448 4.885) 5.163 9.930 ( -1.585 2.744 -4.689) 5.660 10.020 ( 0.314 -0.544 -5.504) 5.540 10.115 ( 0.130 -0.226 -7.774) 7.778 10.551 ( -0.379 0.657 2.023) 2.160 10.588 ( 0.296 -0.513 1.261) 1.393 10.591 ( 0.375 -0.649 1.596) 1.763 10.658 ( -0.236 0.409 -0.961) 1.071 10.969 ( -0.624 1.082 6.257) 6.380 11.043 ( 0.754 -1.307 4.401) 4.653 17.440 ( -0.395 0.684 -4.190) 4.264 17.512 ( 0.837 -1.450 -5.267) 5.527 20.216 ( 0.146 -0.253 -0.190) 0.349 20.219 ( 0.136 -0.236 -0.284) 0.393 20.676 ( -0.113 0.196 6.615) 6.619 20.738 ( 0.938 -1.625 4.666) 5.029 22.105 ( -2.693 4.664 1.844) 5.692 22.197 ( -0.719 1.245 0.080) 1.440 22.374 ( 1.331 -2.305 3.950) 4.764 22.823 ( 1.135 -1.966 -5.839) 6.265 ======================= Grid point 253 (42/70) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.163 0.283 -3.784) 3.798 0.821 ( 0.623 1.079 5.304) 5.448 0.824 ( 0.415 0.718 8.550) 8.590 0.904 ( 2.852 4.940 -3.178) 6.529 0.986 ( -0.167 -0.290 -1.926) 1.955 1.009 ( -1.646 -2.851 -1.930) 3.816 1.249 ( -0.197 -0.341 3.749) 3.770 1.273 ( 2.028 3.512 3.112) 5.112 1.355 ( 0.306 0.529 2.386) 2.463 1.383 ( -0.192 -0.333 0.734) 0.828 1.866 ( 1.099 1.904 0.946) 2.394 1.888 ( 0.356 0.617 0.589) 0.924 3.702 ( 0.131 0.227 1.545) 1.568 3.878 ( -0.310 -0.537 -1.241) 1.387 3.934 ( 0.352 0.609 -0.166) 0.722 3.960 ( -1.011 -1.752 -0.528) 2.091 9.570 ( -0.401 -0.695 5.257) 5.318 9.966 ( 1.070 1.853 -5.319) 5.733 10.007 ( -0.569 -0.985 -5.696) 5.808 10.113 ( 0.163 0.283 -7.421) 7.429 10.566 ( 0.307 0.532 2.075) 2.164 10.569 ( 0.272 0.472 1.593) 1.684 10.590 ( -0.694 -1.202 1.425) 1.990 10.662 ( 0.136 0.236 -1.066) 1.100 10.985 ( 0.714 1.236 5.979) 6.147 11.025 ( -1.006 -1.742 4.700) 5.113 17.449 ( 0.829 1.437 -4.383) 4.686 17.495 ( -1.282 -2.221 -5.063) 5.676 20.213 ( 0.003 0.006 -0.176) 0.176 20.218 ( -0.239 -0.414 -0.284) 0.556 20.680 ( 0.471 0.815 6.024) 6.097 20.718 ( -1.215 -2.105 4.797) 5.378 22.177 ( 1.303 2.258 1.743) 3.136 22.196 ( 0.875 1.516 1.197) 2.121 22.342 ( -0.849 -1.470 3.548) 3.933 22.801 ( -0.506 -0.876 -6.171) 6.253 ======================= Grid point 327 (43/70) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.000 0.000 4.382) 4.382 0.337 ( 0.000 -0.000 4.382) 4.382 0.421 ( 0.000 -0.000 0.106) 0.106 0.421 ( 0.000 -0.000 0.106) 0.106 0.980 ( 0.000 0.000 10.750) 10.750 1.032 ( 0.000 -0.000 4.191) 4.191 1.032 ( -0.000 -0.000 4.191) 4.191 1.140 ( 0.000 0.000 1.165) 1.165 1.187 ( 0.000 0.000 -1.142) 1.142 1.201 ( 0.000 0.000 -1.287) 1.287 1.236 ( 0.000 0.000 -5.245) 5.245 1.236 ( 0.000 -0.000 -5.245) 5.245 3.874 ( 0.000 -0.000 5.474) 5.474 3.874 ( 0.000 -0.000 5.474) 5.474 4.089 ( 0.000 0.000 -5.135) 5.135 4.089 ( 0.000 0.000 -5.135) 5.135 9.771 ( 0.000 0.000 3.330) 3.330 9.771 ( 0.000 0.000 3.330) 3.330 9.915 ( 0.000 -0.000 -3.713) 3.713 9.915 ( 0.000 0.000 -3.713) 3.713 10.570 ( -0.000 0.000 0.819) 0.819 10.570 ( 0.000 0.000 0.819) 0.819 10.595 ( 0.000 0.000 -0.393) 0.393 10.595 ( 0.000 0.000 -0.393) 0.393 11.293 ( 0.000 0.000 2.327) 2.327 11.371 ( 0.000 0.000 -1.513) 1.513 17.544 ( 0.000 0.000 2.055) 2.055 17.721 ( 0.000 -0.000 -6.881) 6.881 20.280 ( 0.000 0.000 -0.161) 0.161 20.282 ( 0.000 -0.000 -0.239) 0.239 21.327 ( 0.000 0.000 10.845) 10.845 21.684 ( 0.000 0.000 -6.920) 6.920 22.026 ( 0.000 0.000 0.686) 0.686 22.026 ( 0.000 0.000 0.686) 0.686 22.056 ( 0.000 -0.000 -0.787) 0.787 22.056 ( 0.000 0.000 -0.787) 0.787 ======================= Grid point 328 (44/70) ======================= q-point: ( 0.10 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 5.390 3.112 5.091) 8.041 0.467 ( 8.062 4.654 3.890) 10.089 0.504 ( 5.551 3.205 0.111) 6.411 0.530 ( 9.067 5.235 1.219) 10.540 0.937 ( -2.811 -1.623 7.379) 8.062 0.971 ( -3.726 -2.151 3.003) 5.247 0.980 ( -2.316 -1.337 1.375) 3.007 1.123 ( -1.209 -0.698 -3.294) 3.578 1.271 ( 4.211 2.431 0.238) 4.868 1.276 ( 2.756 1.591 -1.944) 3.729 1.284 ( 6.778 3.913 -0.120) 7.827 1.301 ( 5.247 3.029 -1.327) 6.202 3.861 ( -1.091 -0.630 5.323) 5.470 3.879 ( 0.396 0.229 5.179) 5.199 4.071 ( -1.554 -0.897 -5.013) 5.325 4.083 ( -0.561 -0.324 -4.907) 4.949 9.767 ( -0.385 -0.222 3.481) 3.509 9.780 ( 0.740 0.427 2.555) 2.694 9.915 ( 0.073 0.042 -3.785) 3.786 9.917 ( 0.122 0.071 -3.885) 3.887 10.569 ( -0.020 -0.012 0.929) 0.929 10.571 ( 0.092 0.053 0.924) 0.930 10.598 ( 0.255 0.147 -0.477) 0.560 10.600 ( 0.400 0.231 -0.506) 0.685 11.275 ( -1.485 -0.858 2.090) 2.703 11.324 ( -3.749 -2.165 0.131) 4.331 17.512 ( -2.497 -1.442 2.187) 3.619 17.693 ( -2.370 -1.369 -6.892) 7.415 20.273 ( -0.605 -0.349 -0.100) 0.706 20.277 ( -0.415 -0.240 -0.297) 0.564 21.254 ( -5.545 -3.201 8.430) 10.586 21.422 ( -14.835 -8.565 1.561) 17.201 22.025 ( -0.057 -0.033 0.863) 0.866 22.063 ( 0.519 0.299 -0.967) 1.137 22.106 ( 6.055 3.496 2.756) 7.515 22.294 ( 12.838 7.412 -7.502) 16.614 ======================= Grid point 329 (45/70) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 5.847 3.376 4.309) 8.009 0.626 ( 5.834 3.368 6.349) 9.257 0.632 ( 5.363 3.096 0.453) 6.209 0.767 ( 8.910 5.144 0.643) 10.309 0.891 ( -3.001 -1.733 2.715) 4.402 0.902 ( 1.383 0.798 4.094) 4.395 0.984 ( 2.986 1.724 -1.715) 3.851 1.091 ( -1.489 -0.859 -5.940) 6.184 1.329 ( 1.745 1.007 1.024) 2.260 1.362 ( 3.320 1.917 0.999) 3.962 1.456 ( 7.852 4.533 0.632) 9.089 1.465 ( 8.671 5.006 0.125) 10.014 3.826 ( -1.888 -1.090 4.894) 5.358 3.892 ( 0.782 0.451 4.287) 4.381 4.021 ( -2.742 -1.583 -4.662) 5.636 4.064 ( -1.073 -0.619 -4.192) 4.371 9.754 ( -0.636 -0.367 3.851) 3.920 9.800 ( 0.851 0.491 1.170) 1.528 9.920 ( 0.134 0.077 -4.321) 4.324 9.922 ( 0.589 0.340 -4.227) 4.282 10.569 ( 0.040 0.023 1.184) 1.185 10.575 ( 0.321 0.185 1.099) 1.160 10.606 ( 0.412 0.238 -0.657) 0.811 10.611 ( 0.528 0.305 -0.708) 0.935 11.223 ( -4.199 -2.424 2.764) 5.581 11.232 ( -2.460 -1.420 1.740) 3.331 17.448 ( -2.711 -1.565 1.804) 3.613 17.622 ( -3.593 -2.074 -6.712) 7.891 20.255 ( -0.901 -0.520 0.031) 1.040 20.264 ( -0.699 -0.404 -0.414) 0.907 21.111 ( -6.430 -3.712 5.231) 9.083 21.124 ( -10.553 -6.093 6.018) 13.591 22.025 ( -0.016 -0.009 1.254) 1.254 22.078 ( 0.760 0.439 -1.365) 1.623 22.262 ( 6.909 3.989 5.102) 9.470 22.539 ( 8.298 4.791 -9.119) 13.227 ======================= Grid point 330 (46/70) ======================= q-point: ( 0.30 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 2.568 1.483 2.816) 4.089 0.741 ( 3.519 2.032 -1.433) 4.309 0.757 ( 6.106 3.525 6.099) 9.322 0.849 ( -0.086 -0.049 3.828) 3.829 0.861 ( 2.272 1.312 2.697) 3.762 1.033 ( 5.665 3.271 0.407) 6.555 1.057 ( -1.497 -0.864 -5.498) 5.764 1.098 ( 6.494 3.749 -1.522) 7.651 1.350 ( 0.153 0.089 2.875) 2.881 1.423 ( 2.143 1.237 0.524) 2.529 1.637 ( 7.427 4.288 1.229) 8.664 1.663 ( 8.196 4.732 -0.151) 9.465 3.780 ( -2.063 -1.191 4.276) 4.895 3.914 ( 1.042 0.602 2.943) 3.180 3.951 ( -3.111 -1.796 -4.141) 5.482 4.035 ( -1.395 -0.805 -3.056) 3.454 9.739 ( -0.654 -0.377 4.261) 4.328 9.815 ( 0.453 0.261 0.567) 0.771 9.922 ( 0.055 0.032 -4.835) 4.835 9.943 ( 1.113 0.642 -5.270) 5.424 10.571 ( 0.116 0.067 1.462) 1.468 10.586 ( 0.580 0.335 1.106) 1.293 10.615 ( 0.429 0.248 -0.828) 0.964 10.621 ( 0.320 0.185 -0.755) 0.841 11.135 ( -3.152 -1.820 4.436) 5.738 11.181 ( -2.062 -1.190 1.467) 2.796 17.398 ( -1.572 -0.907 0.613) 1.915 17.539 ( -3.460 -1.998 -6.084) 7.278 20.235 ( -0.774 -0.447 0.106) 0.900 20.246 ( -0.776 -0.448 -0.471) 1.012 20.935 ( -6.067 -3.503 6.561) 9.598 20.978 ( -5.061 -2.922 3.363) 6.742 22.025 ( 0.022 0.013 1.676) 1.676 22.096 ( 0.720 0.415 -1.794) 1.977 22.404 ( 5.296 3.058 5.927) 8.517 22.681 ( 4.344 2.508 -7.953) 9.403 ======================= Grid point 331 (47/70) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.873 0.504 1.900) 2.151 0.777 ( 0.379 0.219 -2.672) 2.707 0.892 ( 2.744 1.584 2.999) 4.362 0.905 ( 6.216 3.589 5.519) 9.055 0.922 ( 2.920 1.686 3.704) 5.009 1.020 ( -1.681 -0.971 -3.556) 4.051 1.092 ( -0.120 -0.069 1.553) 1.559 1.225 ( 3.250 1.877 -3.619) 5.213 1.350 ( 0.365 0.211 4.678) 4.697 1.464 ( 1.386 0.800 -0.354) 1.639 1.778 ( 4.494 2.595 1.609) 5.433 1.820 ( 5.047 2.914 -0.535) 5.852 3.739 ( -1.368 -0.790 3.661) 3.987 3.888 ( -2.181 -1.259 -3.604) 4.397 3.939 ( 1.195 0.690 1.410) 1.973 4.002 ( -1.455 -0.840 -1.683) 2.378 9.727 ( -0.414 -0.239 4.558) 4.583 9.822 ( 0.170 0.098 0.643) 0.672 9.923 ( -0.006 -0.004 -5.231) 5.231 9.967 ( 0.846 0.488 -6.296) 6.371 10.574 ( 0.107 0.062 1.666) 1.671 10.601 ( 0.696 0.402 0.773) 1.115 10.624 ( -0.119 -0.069 -0.455) 0.475 10.624 ( 0.277 0.160 -0.936) 0.989 11.081 ( -1.515 -0.875 4.950) 5.250 11.142 ( -1.208 -0.697 1.589) 2.114 17.376 ( -0.366 -0.211 -0.739) 0.851 17.471 ( -2.299 -1.327 -5.141) 5.786 20.222 ( -0.331 -0.191 0.029) 0.383 20.230 ( -0.609 -0.352 -0.385) 0.802 20.837 ( -2.591 -1.496 5.713) 6.449 20.886 ( -2.884 -1.665 2.747) 4.317 22.025 ( 0.024 0.014 1.992) 1.993 22.109 ( 0.433 0.250 -2.114) 2.173 22.498 ( 2.815 1.625 5.908) 6.743 22.749 ( 1.784 1.030 -6.631) 6.944 ======================= Grid point 332 (48/70) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 0.000 1.582) 1.582 0.780 ( 0.000 0.000 -2.546) 2.546 0.935 ( 0.000 0.000 1.495) 1.495 0.956 ( 0.000 0.000 6.142) 6.142 0.991 ( 0.000 0.000 -2.189) 2.189 1.026 ( -0.000 -0.000 4.915) 4.915 1.048 ( 0.000 0.000 1.258) 1.258 1.250 ( 0.000 0.000 -4.494) 4.494 1.363 ( 0.000 0.000 4.636) 4.636 1.481 ( 0.000 0.000 -0.663) 0.663 1.831 ( 0.000 0.000 1.761) 1.761 1.880 ( 0.000 0.000 -0.712) 0.712 3.722 ( 0.000 0.000 3.384) 3.384 3.861 ( 0.000 0.000 -3.357) 3.357 3.965 ( -0.000 -0.000 0.098) 0.098 3.973 ( 0.000 0.000 -0.430) 0.430 9.722 ( 0.000 0.000 4.663) 4.663 9.824 ( 0.000 0.000 0.745) 0.745 9.922 ( 0.000 0.000 -5.377) 5.377 9.977 ( 0.000 0.000 -6.686) 6.686 10.575 ( 0.000 0.000 1.740) 1.740 10.614 ( 0.000 0.000 0.185) 0.185 10.617 ( 0.000 0.000 0.121) 0.121 10.627 ( 0.000 0.000 -0.972) 0.972 11.064 ( 0.000 0.000 5.017) 5.017 11.128 ( 0.000 0.000 1.706) 1.706 17.374 ( 0.000 0.000 -1.440) 1.440 17.442 ( 0.000 0.000 -4.564) 4.564 20.220 ( -0.203 -0.117 -0.178) 0.294 20.220 ( 0.203 0.117 -0.176) 0.293 20.809 ( 0.000 0.000 5.176) 5.176 20.852 ( 0.000 0.000 2.713) 2.713 22.026 ( 0.000 0.000 2.110) 2.110 22.114 ( 0.000 0.000 -2.233) 2.233 22.531 ( 0.000 0.000 5.802) 5.802 22.769 ( 0.000 0.000 -6.111) 6.111 ======================= Grid point 339 (49/70) ======================= q-point: ( 0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 5.465 9.466 4.205) 11.711 0.579 ( 2.724 4.718 4.796) 7.258 0.583 ( 4.558 7.895 1.557) 9.248 0.684 ( 4.159 7.204 1.806) 8.513 0.872 ( -2.034 -3.522 3.880) 5.621 0.922 ( -1.311 -2.272 -0.627) 2.697 0.984 ( 1.668 2.890 1.461) 3.643 1.115 ( -0.193 -0.335 -4.651) 4.667 1.308 ( 1.141 1.976 0.109) 2.284 1.325 ( 1.647 2.854 0.751) 3.379 1.415 ( 4.625 8.010 0.375) 9.257 1.421 ( 4.658 8.068 0.398) 9.325 3.840 ( -0.899 -1.557 4.974) 5.289 3.886 ( 0.289 0.501 4.639) 4.674 4.038 ( -1.387 -2.402 -4.761) 5.510 4.069 ( -0.591 -1.024 -4.444) 4.599 9.757 ( -0.426 -0.738 3.835) 3.929 9.797 ( 0.642 1.112 1.377) 1.883 9.916 ( 0.065 0.112 -3.866) 3.869 9.922 ( 0.224 0.387 -4.339) 4.362 10.571 ( 0.067 0.115 1.078) 1.087 10.572 ( 0.072 0.124 1.080) 1.089 10.604 ( 0.255 0.442 -0.599) 0.787 10.607 ( 0.283 0.490 -0.657) 0.867 11.244 ( -1.232 -2.133 1.767) 3.032 11.252 ( -2.598 -4.500 2.187) 5.638 17.465 ( -1.651 -2.859 2.001) 3.860 17.643 ( -1.971 -3.415 -6.798) 7.858 20.260 ( -0.499 -0.864 -0.007) 0.997 20.268 ( -0.377 -0.653 -0.380) 0.845 21.150 ( -3.744 -6.485 5.923) 9.548 21.193 ( -6.956 -12.048 5.368) 14.912 22.038 ( 0.417 0.723 0.762) 1.130 22.065 ( 0.377 0.653 -0.505) 0.907 22.219 ( 3.906 6.765 4.313) 8.923 22.481 ( 5.376 9.312 -9.160) 14.125 ======================= Grid point 340 (50/70) ======================= q-point: ( 0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 1.122 5.733 2.491) 6.351 0.688 ( 1.757 5.545 4.879) 7.591 0.743 ( 3.517 6.193 2.010) 7.400 0.801 ( 3.226 -3.180 2.550) 5.199 0.842 ( 2.853 2.516 2.426) 4.512 0.928 ( 4.876 -0.119 -1.678) 5.157 1.087 ( 2.679 7.894 -1.516) 8.473 1.107 ( -1.293 1.737 -3.291) 3.939 1.339 ( 0.990 0.157 1.973) 2.213 1.381 ( 2.826 0.406 1.094) 3.057 1.583 ( 5.585 7.328 0.866) 9.254 1.597 ( 6.310 7.556 0.268) 9.848 3.802 ( -1.706 -1.384 4.386) 4.906 3.899 ( 0.823 0.227 3.534) 3.636 3.980 ( -2.374 -2.421 -4.248) 5.435 4.043 ( -0.948 -1.389 -3.536) 3.915 9.740 ( -0.452 -1.036 4.418) 4.560 9.818 ( 0.374 1.238 0.229) 1.314 9.920 ( 0.225 0.107 -4.216) 4.223 9.933 ( 0.618 0.636 -5.154) 5.230 10.572 ( -0.042 0.278 1.302) 1.332 10.578 ( 0.490 0.121 1.166) 1.270 10.614 ( 0.273 0.543 -0.749) 0.965 10.617 ( 0.380 0.298 -0.757) 0.898 11.164 ( -2.820 -3.065 3.991) 5.768 11.197 ( -1.652 -2.017 1.526) 3.020 17.412 ( -1.539 -1.796 1.086) 2.602 17.567 ( -2.758 -3.229 -6.353) 7.642 20.241 ( -0.661 -0.784 0.089) 1.029 20.252 ( -0.583 -0.724 -0.457) 1.036 20.987 ( -5.691 -6.847 6.616) 11.092 21.020 ( -4.260 -5.159 3.805) 7.696 22.048 ( -0.798 2.157 1.173) 2.582 22.089 ( 1.224 0.921 -0.871) 1.762 22.350 ( 4.546 4.347 5.518) 8.367 22.631 ( 4.335 3.870 -8.558) 10.344 ======================= Grid point 341 (51/70) ======================= q-point: ( 0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -1.114 3.690 1.226) 4.045 0.760 ( 0.921 -0.038 -0.617) 1.109 0.821 ( 4.286 1.453 4.495) 6.379 0.855 ( 3.407 3.870 1.073) 5.267 0.916 ( 2.471 1.860 4.154) 5.179 1.031 ( 2.764 1.203 -3.112) 4.332 1.116 ( -0.435 3.570 0.727) 3.670 1.198 ( 2.013 5.119 -2.188) 5.920 1.346 ( 0.274 -0.210 3.658) 3.675 1.431 ( 2.885 -0.206 0.326) 2.911 1.736 ( 4.560 5.195 1.296) 7.033 1.767 ( 5.492 5.180 -0.200) 7.552 3.759 ( -1.762 -0.853 3.744) 4.225 3.905 ( -1.078 -1.813 -1.723) 2.724 3.928 ( -0.054 -0.054 0.162) 0.179 4.011 ( -1.061 -1.549 -2.305) 2.973 9.723 ( -0.190 -1.127 4.948) 5.079 9.832 ( -0.219 1.334 -0.104) 1.356 9.924 ( 0.008 0.119 -4.786) 4.787 9.954 ( 1.022 0.478 -6.064) 6.168 10.575 ( -0.009 0.284 1.498) 1.525 10.590 ( 0.737 0.146 0.986) 1.240 10.621 ( 0.110 0.059 -0.656) 0.667 10.626 ( 0.205 0.418 -0.792) 0.919 11.101 ( -1.893 -1.388 4.739) 5.288 11.153 ( -1.293 -1.476 1.615) 2.541 17.381 ( -0.647 -0.682 -0.255) 0.974 17.493 ( -2.379 -2.477 -5.500) 6.484 20.225 ( -0.434 -0.529 0.082) 0.689 20.235 ( -0.561 -0.657 -0.433) 0.967 20.862 ( -3.056 -3.523 5.991) 7.592 20.911 ( -3.080 -3.607 2.817) 5.516 22.055 ( -1.317 2.921 1.719) 3.636 22.118 ( 0.347 1.950 -1.392) 2.421 22.452 ( 3.776 1.417 5.773) 7.042 22.712 ( 2.843 0.434 -7.217) 7.769 ======================= Grid point 342 (52/70) ======================= q-point: ( 0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -1.367 3.411 0.452) 3.703 0.762 ( 0.582 -1.026 -1.226) 1.701 0.902 ( 2.699 0.684 1.805) 3.318 0.930 ( 2.191 -1.244 -0.908) 2.678 0.967 ( 1.985 1.176 6.582) 6.974 1.064 ( -0.080 3.058 0.536) 3.106 1.121 ( -3.920 4.379 1.679) 6.112 1.243 ( 0.240 0.375 -3.547) 3.575 1.360 ( 0.765 0.665 4.558) 4.669 1.469 ( 1.480 -0.272 -0.411) 1.560 1.828 ( 1.514 2.312 1.573) 3.180 1.871 ( 2.098 2.015 -0.549) 2.960 3.731 ( -0.892 -0.026 3.269) 3.388 3.865 ( -0.886 -1.015 -3.152) 3.428 3.948 ( 1.444 0.197 0.526) 1.549 3.978 ( -0.982 -1.475 -0.922) 1.998 9.713 ( 0.253 -0.992 5.251) 5.350 9.838 ( -0.630 1.389 -0.057) 1.526 9.924 ( -0.067 0.102 -5.115) 5.116 9.972 ( 0.569 0.003 -6.697) 6.721 10.577 ( -0.057 0.228 1.610) 1.627 10.604 ( 0.737 0.001 0.436) 0.856 10.618 ( -0.172 -0.368 -0.063) 0.412 10.631 ( -0.064 0.441 -0.886) 0.992 11.071 ( -0.780 -0.104 4.842) 4.905 11.127 ( -0.353 -0.768 1.856) 2.039 17.374 ( 0.034 0.003 -1.396) 1.396 17.443 ( -0.915 -1.381 -4.595) 4.884 20.218 ( 0.043 -0.223 -0.064) 0.236 20.222 ( -0.295 -0.442 -0.281) 0.601 20.807 ( -0.634 -1.429 5.086) 5.321 20.849 ( -0.824 -1.978 2.666) 3.421 22.059 ( -1.747 3.282 2.052) 4.247 22.137 ( -0.839 2.437 -1.708) 3.092 22.505 ( 2.153 -0.997 5.666) 6.143 22.744 ( 1.701 -1.450 -6.329) 6.712 ======================= Grid point 350 (53/70) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.148 0.256 0.736) 0.794 0.749 ( 1.656 2.869 2.376) 4.077 0.798 ( 0.899 1.558 1.911) 2.624 0.863 ( 2.883 4.993 -0.583) 5.795 0.889 ( 1.740 3.013 4.516) 5.701 0.980 ( 2.549 4.415 -2.309) 5.597 1.145 ( 1.521 2.634 0.865) 3.162 1.233 ( 3.285 5.689 -2.544) 7.044 1.340 ( 0.123 0.213 2.913) 2.924 1.388 ( 0.349 0.604 1.447) 1.606 1.724 ( 3.757 6.508 0.955) 7.575 1.743 ( 3.920 6.790 0.181) 7.843 3.772 ( -0.864 -1.496 3.652) 4.040 3.899 ( -0.335 -0.580 1.138) 1.321 3.933 ( -0.973 -1.685 -2.290) 3.005 4.011 ( -1.005 -1.740 -2.575) 3.266 9.718 ( -0.607 -1.051 5.298) 5.435 9.843 ( 0.666 1.153 -0.787) 1.547 9.924 ( 0.091 0.157 -4.106) 4.110 9.947 ( 0.436 0.755 -6.266) 6.326 10.580 ( 0.153 0.265 1.167) 1.207 10.581 ( 0.206 0.358 1.301) 1.365 10.620 ( 0.018 0.031 -0.590) 0.591 10.626 ( 0.332 0.574 -0.843) 1.073 11.112 ( -1.198 -2.075 4.588) 5.176 11.157 ( -1.108 -1.920 1.680) 2.781 17.384 ( -0.584 -1.011 -0.078) 1.170 17.501 ( -1.863 -3.226 -5.621) 6.743 20.226 ( -0.409 -0.709 0.093) 0.824 20.237 ( -0.468 -0.810 -0.440) 1.033 20.871 ( -2.708 -4.691 6.040) 8.113 20.920 ( -2.682 -4.645 2.832) 6.065 22.098 ( 1.398 2.421 0.993) 2.967 22.118 ( 1.210 2.096 -0.056) 2.421 22.421 ( 1.543 2.672 5.471) 6.281 22.684 ( 0.905 1.567 -7.582) 7.795 ======================= Grid point 351 (54/70) ======================= q-point: ( 0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -0.500 -0.075 -0.649) 0.822 0.766 ( 0.436 3.273 -1.015) 3.454 0.862 ( 3.079 1.800 2.553) 4.386 0.919 ( -0.709 2.611 -1.460) 3.074 0.946 ( 1.697 1.176 5.339) 5.724 1.043 ( 2.805 -0.912 -0.968) 3.104 1.213 ( 0.324 5.871 1.894) 6.178 1.283 ( -1.890 3.080 -0.813) 3.704 1.355 ( 0.321 1.435 3.217) 3.537 1.420 ( 3.288 -0.874 0.534) 3.444 1.828 ( 2.067 3.811 1.097) 4.472 1.854 ( 2.746 3.343 -0.112) 4.328 3.746 ( -0.930 -0.439 3.014) 3.185 3.868 ( -1.041 -1.694 -2.503) 3.196 3.929 ( 0.719 0.095 0.677) 0.992 3.977 ( -0.888 -1.692 -1.425) 2.384 9.701 ( -0.161 -0.981 5.981) 6.063 9.862 ( -0.079 1.535 -1.323) 2.028 9.925 ( -0.010 -0.127 -4.239) 4.241 9.962 ( 0.576 0.314 -6.978) 7.008 10.582 ( -0.159 0.435 1.252) 1.335 10.592 ( 0.683 0.058 0.883) 1.118 10.617 ( -0.165 -0.360 -0.083) 0.404 10.635 ( 0.145 0.457 -0.923) 1.040 11.084 ( -0.731 -0.369 4.530) 4.603 11.125 ( -0.630 -1.318 2.128) 2.581 17.374 ( -0.001 -0.032 -1.327) 1.327 17.445 ( -1.363 -2.239 -4.641) 5.330 20.215 ( -0.153 -0.402 0.006) 0.430 20.222 ( -0.350 -0.612 -0.337) 0.782 20.804 ( -1.129 -2.146 4.943) 5.506 20.843 ( -1.568 -3.056 2.596) 4.305 22.131 ( -1.294 4.451 1.580) 4.897 22.168 ( 1.083 2.794 -0.214) 3.004 22.456 ( 1.602 -0.910 5.320) 5.630 22.700 ( 1.076 -1.409 -6.827) 7.053 ======================= Grid point 352 (55/70) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.047 -0.081 -0.381) 0.392 0.795 ( -2.328 4.033 -1.776) 4.984 0.909 ( -0.028 -0.995 -1.760) 2.022 0.909 ( 0.415 0.326 0.594) 0.794 0.965 ( 0.161 -0.279 6.598) 6.606 1.065 ( 1.433 -2.483 0.541) 2.917 1.246 ( -3.647 6.317 1.337) 7.416 1.273 ( -1.620 2.805 -0.054) 3.240 1.369 ( -0.100 0.174 3.461) 3.466 1.449 ( 1.091 -1.889 -0.008) 2.181 1.865 ( -0.810 1.403 1.175) 2.001 1.895 ( -0.243 0.420 -0.275) 0.558 3.736 ( -0.242 0.419 2.741) 2.783 3.849 ( 0.313 -0.541 -2.589) 2.663 3.947 ( 0.491 -0.850 -0.131) 0.991 3.951 ( 0.295 -0.510 -0.319) 0.670 9.694 ( 0.414 -0.717 6.231) 6.285 9.869 ( -0.898 1.555 -1.450) 2.308 9.923 ( 0.156 -0.271 -4.356) 4.367 9.969 ( 0.103 -0.178 -7.204) 7.207 10.583 ( -0.216 0.373 1.272) 1.343 10.601 ( 0.196 -0.340 0.225) 0.452 10.611 ( 0.154 -0.267 0.634) 0.705 10.639 ( -0.161 0.279 -0.955) 1.008 11.076 ( -0.300 0.519 4.346) 4.387 11.112 ( 0.413 -0.715 2.428) 2.565 17.377 ( -0.134 0.233 -2.054) 2.071 17.419 ( 0.584 -1.012 -3.993) 4.161 20.213 ( 0.141 -0.244 -0.121) 0.306 20.215 ( 0.130 -0.224 -0.206) 0.331 20.785 ( 0.393 -0.680 4.298) 4.369 20.813 ( 0.855 -1.482 2.736) 3.227 22.143 ( -2.660 4.607 1.955) 5.668 22.194 ( -1.580 2.736 -0.481) 3.196 22.464 ( 1.586 -2.747 5.293) 6.171 22.701 ( 1.429 -2.474 -6.568) 7.163 ======================= Grid point 362 (56/70) ======================= q-point: ( 0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.131 -0.226 -0.065) 0.270 0.844 ( 2.343 4.058 -2.794) 5.456 0.887 ( 0.486 0.842 0.584) 1.134 0.927 ( -1.123 -1.945 -1.860) 2.916 0.974 ( 0.680 1.178 4.356) 4.563 1.011 ( -0.749 -1.297 1.904) 2.423 1.315 ( 0.365 0.633 2.627) 2.727 1.318 ( 2.324 4.026 1.676) 4.941 1.393 ( 0.014 0.024 0.695) 0.696 1.393 ( -0.198 -0.343 1.058) 1.130 1.882 ( 0.915 1.585 0.700) 1.960 1.895 ( 0.475 0.822 0.117) 0.957 3.741 ( -0.062 -0.107 2.448) 2.451 3.843 ( -0.397 -0.687 -2.296) 2.429 3.933 ( 0.227 0.393 0.138) 0.475 3.949 ( -0.630 -1.091 -0.590) 1.391 9.687 ( -0.214 -0.371 6.631) 6.645 9.890 ( 0.677 1.173 -2.412) 2.766 9.916 ( -0.387 -0.670 -3.527) 3.610 9.967 ( 0.099 0.171 -7.518) 7.521 10.590 ( 0.140 0.242 0.692) 0.746 10.594 ( 0.106 0.183 0.753) 0.783 10.609 ( -0.238 -0.412 0.768) 0.904 10.642 ( 0.099 0.171 -0.998) 1.018 11.085 ( 0.217 0.377 3.900) 3.924 11.102 ( -0.508 -0.881 2.893) 3.067 17.380 ( 0.384 0.665 -2.412) 2.531 17.407 ( -0.852 -1.475 -3.649) 4.027 20.210 ( -0.052 -0.090 -0.097) 0.142 20.213 ( -0.178 -0.309 -0.221) 0.420 20.780 ( -0.179 -0.310 3.846) 3.862 20.796 ( -0.902 -1.562 2.893) 3.410 22.209 ( 1.308 2.266 1.354) 2.946 22.217 ( 1.152 1.995 0.870) 2.463 22.427 ( -0.829 -1.436 5.141) 5.402 22.671 ( -0.607 -1.052 -6.958) 7.063 ======================= Grid point 436 (57/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -0.000 -0.000 -2.207) 2.207 0.402 ( 0.000 0.000 -2.207) 2.207 0.402 ( 0.000 0.000 2.207) 2.207 0.402 ( 0.000 -0.000 2.207) 2.207 1.129 ( -0.000 0.000 -5.573) 5.573 1.129 ( 0.000 0.000 -5.573) 5.573 1.129 ( 0.000 -0.000 5.573) 5.573 1.129 ( -0.000 0.000 5.573) 5.573 1.137 ( 0.000 0.000 -5.579) 5.579 1.137 ( 0.000 -0.000 5.579) 5.579 1.164 ( 0.000 0.000 -1.248) 1.248 1.164 ( 0.000 -0.000 1.248) 1.248 3.983 ( 0.000 -0.000 -5.664) 5.664 3.983 ( 0.000 0.000 -5.664) 5.664 3.983 ( 0.000 0.000 5.664) 5.664 3.983 ( -0.000 -0.000 5.664) 5.664 9.841 ( 0.000 -0.000 -3.820) 3.820 9.841 ( 0.000 0.000 -3.820) 3.820 9.841 ( 0.000 0.000 3.820) 3.820 9.841 ( 0.000 0.000 3.820) 3.820 10.584 ( 0.000 -0.000 -0.661) 0.661 10.584 ( -0.000 0.000 -0.661) 0.661 10.584 ( 0.000 -0.000 0.661) 0.661 10.584 ( 0.000 -0.000 0.661) 0.661 11.336 ( 0.000 -0.000 -2.074) 2.074 11.336 ( 0.000 -0.000 2.074) 2.074 17.608 ( 0.000 -0.000 -4.627) 4.627 17.608 ( 0.000 0.000 4.627) 4.627 20.279 ( 0.000 0.000 -0.046) 0.046 20.279 ( 0.000 0.000 0.046) 0.046 21.526 ( 0.000 -0.000 -9.390) 9.390 21.526 ( 0.000 -0.000 9.390) 9.390 22.041 ( 0.000 -0.000 -0.797) 0.797 22.041 ( -0.000 0.000 -0.797) 0.797 22.041 ( 0.000 -0.000 0.797) 0.797 22.041 ( 0.000 0.000 0.797) 0.797 ======================= Grid point 438 (58/70) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 5.615 3.242 -2.814) 7.069 0.478 ( 5.615 3.242 2.814) 7.069 0.525 ( 8.969 5.179 -1.771) 10.507 0.525 ( 8.969 5.179 1.771) 10.507 1.003 ( -4.707 -2.717 -0.311) 5.444 1.003 ( -4.707 -2.717 0.311) 5.444 1.045 ( -3.666 -2.117 -4.328) 6.054 1.045 ( -3.666 -2.117 4.328) 6.054 1.264 ( 5.040 2.910 -0.682) 5.860 1.264 ( 5.040 2.910 0.682) 5.860 1.285 ( 6.952 4.014 -0.349) 8.035 1.285 ( 6.952 4.014 0.349) 8.035 3.968 ( -1.334 -0.770 -5.524) 5.735 3.968 ( -1.334 -0.770 5.524) 5.735 3.982 ( -0.109 -0.063 -5.372) 5.374 3.982 ( -0.109 -0.063 5.372) 5.374 9.840 ( -0.140 -0.081 -3.975) 3.978 9.840 ( -0.140 -0.081 3.975) 3.978 9.842 ( 0.105 0.061 -3.646) 3.648 9.842 ( 0.105 0.061 3.646) 3.648 10.586 ( 0.128 0.074 -0.744) 0.758 10.586 ( 0.128 0.074 0.744) 0.758 10.587 ( 0.240 0.139 -0.766) 0.815 10.587 ( 0.240 0.139 0.766) 0.815 11.310 ( -2.145 -1.239 -1.387) 2.839 11.310 ( -2.145 -1.239 1.387) 2.839 17.579 ( -2.408 -1.390 -4.729) 5.486 17.579 ( -2.408 -1.390 4.729) 5.486 20.273 ( -0.508 -0.294 -0.108) 0.597 20.273 ( -0.508 -0.294 0.108) 0.597 21.386 ( -9.398 -5.426 -4.765) 11.852 21.386 ( -9.398 -5.426 4.765) 11.852 22.044 ( 0.229 0.132 -0.990) 1.025 22.044 ( 0.229 0.132 0.990) 1.025 22.177 ( 9.103 5.256 -4.721) 11.523 22.177 ( 9.103 5.256 4.721) 11.523 ======================= Grid point 440 (59/70) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 5.139 2.967 -2.576) 6.469 0.610 ( 5.139 2.967 2.576) 6.469 0.731 ( 7.481 4.319 -4.033) 9.533 0.731 ( 7.481 4.319 4.033) 9.533 0.953 ( 1.404 0.811 -1.702) 2.350 0.953 ( 1.404 0.811 1.702) 2.350 0.975 ( -2.289 -1.322 -5.623) 6.213 0.975 ( -2.289 -1.322 5.623) 6.213 1.357 ( 3.053 1.763 -1.291) 3.755 1.357 ( 3.053 1.763 1.291) 3.755 1.464 ( 8.435 4.870 -0.212) 9.743 1.464 ( 8.435 4.870 0.212) 9.743 3.925 ( -2.335 -1.348 -5.126) 5.792 3.925 ( -2.335 -1.348 5.126) 5.792 3.979 ( -0.191 -0.110 -4.512) 4.517 3.979 ( -0.191 -0.110 4.512) 4.517 9.835 ( -0.269 -0.155 -4.362) 4.373 9.835 ( -0.269 -0.155 4.362) 4.373 9.847 ( 0.326 0.188 -3.377) 3.397 9.847 ( 0.326 0.188 3.377) 3.397 10.590 ( 0.245 0.142 -0.935) 0.977 10.590 ( 0.245 0.142 0.935) 0.977 10.595 ( 0.411 0.237 -0.932) 1.046 10.595 ( 0.411 0.237 0.932) 1.046 11.249 ( -2.911 -1.681 -0.189) 3.367 11.249 ( -2.911 -1.681 0.189) 3.367 17.510 ( -3.244 -1.873 -4.588) 5.923 17.510 ( -3.244 -1.873 4.588) 5.923 20.257 ( -0.796 -0.459 -0.236) 0.949 20.257 ( -0.796 -0.459 0.236) 0.949 21.172 ( -8.590 -4.959 -0.717) 9.944 21.172 ( -8.590 -4.959 0.717) 9.944 22.051 ( 0.370 0.214 -1.417) 1.480 22.051 ( 0.370 0.214 1.417) 1.480 22.381 ( 8.009 4.624 -7.170) 11.701 22.381 ( 8.009 4.624 7.170) 11.701 ======================= Grid point 442 (60/70) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 2.129 1.229 -2.922) 3.819 0.694 ( 2.129 1.229 2.922) 3.819 0.852 ( 4.380 2.529 -3.222) 5.997 0.852 ( 4.380 2.529 3.222) 5.997 0.947 ( -0.204 -0.118 -5.665) 5.670 0.947 ( -0.204 -0.118 5.665) 5.670 1.058 ( 5.704 3.293 -2.080) 6.906 1.058 ( 5.704 3.293 2.080) 6.906 1.406 ( 1.362 0.786 -2.247) 2.742 1.406 ( 1.362 0.786 2.247) 2.742 1.655 ( 7.829 4.520 -0.687) 9.066 1.655 ( 7.829 4.520 0.687) 9.066 3.866 ( -2.607 -1.505 -4.547) 5.453 3.866 ( -2.607 -1.505 4.547) 5.453 3.974 ( -0.221 -0.128 -3.197) 3.207 3.974 ( -0.221 -0.128 3.197) 3.207 9.828 ( -0.322 -0.186 -4.809) 4.824 9.828 ( -0.322 -0.186 4.809) 4.824 9.857 ( 0.488 0.282 -3.483) 3.528 9.857 ( 0.488 0.282 3.483) 3.528 10.597 ( 0.295 0.170 -1.136) 1.186 10.597 ( 0.295 0.170 1.136) 1.186 10.605 ( 0.431 0.249 -0.916) 1.042 10.605 ( 0.431 0.249 0.916) 1.042 11.186 ( -2.379 -1.374 -1.034) 2.936 11.186 ( -2.379 -1.374 1.034) 2.936 17.441 ( -2.635 -1.521 -3.769) 4.844 17.441 ( -2.635 -1.521 3.769) 4.844 20.239 ( -0.772 -0.446 -0.305) 0.942 20.239 ( -0.772 -0.446 0.305) 0.942 21.005 ( -5.896 -3.404 -0.893) 6.866 21.005 ( -5.896 -3.404 0.893) 6.866 22.060 ( 0.370 0.213 -1.876) 1.924 22.060 ( 0.370 0.213 1.876) 1.924 22.532 ( 5.198 3.001 -7.230) 9.397 22.532 ( 5.198 3.001 7.230) 9.397 ======================= Grid point 444 (61/70) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.498 0.288 -2.860) 2.917 0.720 ( 0.498 0.288 2.860) 2.917 0.954 ( 0.496 0.287 -3.337) 3.386 0.954 ( 0.496 0.287 3.337) 3.386 0.961 ( 4.835 2.791 -0.779) 5.637 0.961 ( 4.835 2.791 0.779) 5.637 1.145 ( 1.346 0.777 -3.979) 4.272 1.145 ( 1.346 0.777 3.979) 4.272 1.431 ( 0.953 0.550 -3.141) 3.328 1.431 ( 0.953 0.550 3.141) 3.328 1.804 ( 4.762 2.749 -1.109) 5.610 1.804 ( 4.762 2.749 1.109) 5.610 3.814 ( -1.787 -1.032 -3.967) 4.472 3.814 ( -1.787 -1.032 3.967) 4.472 3.969 ( -0.157 -0.091 -1.642) 1.652 3.969 ( -0.157 -0.091 1.642) 1.652 9.821 ( -0.226 -0.130 -5.144) 5.150 9.821 ( -0.226 -0.130 5.144) 5.150 9.867 ( 0.370 0.213 -3.876) 3.900 9.867 ( 0.370 0.213 3.876) 3.900 10.603 ( 0.207 0.119 -1.275) 1.298 10.603 ( 0.207 0.119 1.275) 1.298 10.613 ( 0.273 0.158 -0.588) 0.667 10.613 ( 0.273 0.158 0.588) 0.667 11.144 ( -1.261 -0.728 -1.508) 2.096 11.144 ( -1.261 -0.728 1.508) 2.096 17.394 ( -1.394 -0.805 -2.552) 3.018 17.394 ( -1.394 -0.805 2.552) 3.018 20.224 ( -0.469 -0.271 -0.219) 0.584 20.224 ( -0.469 -0.271 0.219) 0.584 20.904 ( -2.966 -1.712 -1.137) 3.608 20.904 ( -2.966 -1.712 1.137) 3.608 22.067 ( 0.228 0.132 -2.221) 2.237 22.067 ( 0.228 0.132 2.221) 2.237 22.620 ( 2.485 1.435 -6.563) 7.163 22.620 ( 2.485 1.435 6.563) 7.163 ======================= Grid point 446 (62/70) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 0.000 -2.726) 2.726 0.725 ( 0.000 0.000 2.726) 2.726 0.961 ( 0.000 0.000 -1.271) 1.271 0.961 ( 0.000 0.000 1.271) 1.271 1.034 ( 0.000 0.000 -2.511) 2.511 1.034 ( 0.000 0.000 2.511) 2.511 1.143 ( -0.000 -0.000 -6.107) 6.107 1.143 ( 0.000 0.000 6.107) 6.107 1.444 ( 0.000 0.000 -3.205) 3.205 1.444 ( 0.000 0.000 3.205) 3.205 1.861 ( 0.000 0.000 -1.289) 1.289 1.861 ( 0.000 0.000 1.289) 1.289 3.792 ( 0.000 0.000 -3.705) 3.705 3.792 ( 0.000 0.000 3.705) 3.705 3.967 ( 0.000 0.000 -0.163) 0.163 3.967 ( 0.000 0.000 0.163) 0.163 9.819 ( 0.000 0.000 -5.265) 5.265 9.819 ( 0.000 0.000 5.265) 5.265 9.872 ( 0.000 0.000 -4.076) 4.076 9.872 ( 0.000 0.000 4.076) 4.076 10.605 ( 0.000 0.000 -1.324) 1.324 10.605 ( 0.000 0.000 1.324) 1.324 10.616 ( 0.000 0.000 -0.136) 0.136 10.616 ( 0.000 0.000 0.136) 0.136 11.130 ( 0.000 0.000 -1.631) 1.631 11.130 ( 0.000 0.000 1.631) 1.631 17.378 ( 0.000 0.000 -1.833) 1.833 17.378 ( 0.000 0.000 1.833) 1.833 20.219 ( 0.000 0.000 -0.003) 0.003 20.219 ( 0.000 0.000 0.003) 0.003 20.870 ( 0.000 0.000 -1.041) 1.041 20.870 ( 0.000 0.000 1.041) 1.041 22.069 ( 0.000 0.000 -2.349) 2.349 22.069 ( 0.000 0.000 2.349) 2.349 22.648 ( 0.000 0.000 -6.219) 6.219 22.648 ( 0.000 0.000 6.219) 6.219 ======================= Grid point 460 (63/70) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 4.017 6.958 -0.537) 8.053 0.594 ( 4.017 6.958 0.537) 8.053 0.673 ( 5.061 8.766 -3.238) 10.627 0.673 ( 5.061 8.766 3.238) 10.627 0.909 ( -2.722 -4.715 -0.936) 5.524 0.909 ( -2.722 -4.715 0.936) 5.524 1.033 ( 0.292 0.506 -3.477) 3.526 1.033 ( 0.292 0.506 3.477) 3.526 1.322 ( 1.819 3.150 -0.869) 3.739 1.322 ( 1.819 3.150 0.869) 3.739 1.421 ( 4.787 8.291 -0.253) 9.577 1.421 ( 4.787 8.291 0.253) 9.577 3.939 ( -1.171 -2.028 -5.191) 5.694 3.939 ( -1.171 -2.028 5.191) 5.694 3.979 ( -0.158 -0.274 -4.785) 4.795 3.979 ( -0.158 -0.274 4.785) 4.795 9.837 ( -0.124 -0.216 -4.326) 4.333 9.837 ( -0.124 -0.216 4.326) 4.333 9.845 ( 0.141 0.244 -3.278) 3.290 9.845 ( 0.141 0.244 3.278) 3.290 10.588 ( 0.107 0.186 -0.372) 0.429 10.588 ( 0.107 0.186 0.372) 0.429 10.593 ( 0.234 0.405 -0.437) 0.641 10.593 ( 0.234 0.405 0.437) 0.641 11.267 ( -1.646 -2.852 -0.403) 3.317 11.267 ( -1.646 -2.852 0.403) 3.317 17.530 ( -1.847 -3.199 -4.686) 5.967 17.530 ( -1.847 -3.199 4.686) 5.967 20.262 ( -0.436 -0.755 -0.199) 0.894 20.262 ( -0.436 -0.755 0.199) 0.894 21.226 ( -5.323 -9.220 -1.504) 10.752 21.226 ( -5.323 -9.220 1.504) 10.752 22.052 ( 0.418 0.725 -0.753) 1.126 22.052 ( 0.418 0.725 0.753) 1.126 22.326 ( 4.810 8.332 -6.785) 11.773 22.326 ( 4.810 8.332 6.785) 11.773 ======================= Grid point 462 (64/70) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.979 5.458 -1.544) 5.756 0.706 ( 0.979 5.458 1.544) 5.756 0.814 ( 1.645 2.606 -3.723) 4.833 0.814 ( 1.645 2.606 3.723) 4.833 0.879 ( 5.585 -1.395 -3.622) 6.801 0.879 ( 5.585 -1.395 3.622) 6.801 1.071 ( 0.655 5.688 -0.355) 5.737 1.071 ( 0.655 5.688 0.355) 5.737 1.377 ( 2.169 0.575 -1.414) 2.652 1.377 ( 2.169 0.575 1.414) 2.652 1.596 ( 5.935 7.492 -0.414) 9.567 1.596 ( 5.935 7.492 0.414) 9.567 3.890 ( -2.046 -2.025 -4.647) 5.467 3.890 ( -2.046 -2.025 4.647) 5.467 3.972 ( -0.109 -0.514 -3.726) 3.763 3.972 ( -0.109 -0.514 3.726) 3.763 9.831 ( -0.251 -0.202 -4.887) 4.897 9.831 ( -0.251 -0.202 4.887) 4.897 9.852 ( 0.358 0.357 -2.910) 2.953 9.852 ( 0.358 0.357 2.910) 2.953 10.593 ( 0.227 0.149 -0.455) 0.530 10.593 ( 0.227 0.149 0.455) 0.530 10.602 ( 0.328 0.476 -0.403) 0.705 10.602 ( 0.328 0.476 0.403) 0.705 11.207 ( -2.017 -2.289 -0.657) 3.121 11.207 ( -2.017 -2.289 0.657) 3.121 17.464 ( -2.243 -2.622 -4.127) 5.379 17.464 ( -2.243 -2.622 4.127) 5.379 20.245 ( -0.619 -0.749 -0.288) 1.013 20.245 ( -0.619 -0.749 0.288) 1.013 21.055 ( -5.201 -6.309 -0.553) 8.196 21.055 ( -5.201 -6.309 0.553) 8.196 22.070 ( 0.135 1.701 -1.111) 2.036 22.070 ( 0.135 1.701 1.111) 2.036 22.475 ( 4.837 4.355 -7.339) 9.809 22.475 ( 4.837 4.355 7.339) 9.809 ======================= Grid point 464 (65/70) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.846 1.714 -1.845) 2.656 0.732 ( -0.846 1.714 1.845) 2.656 0.870 ( 3.817 0.243 -0.364) 3.842 0.870 ( 3.817 0.243 0.364) 3.842 0.977 ( 3.231 3.075 -2.473) 5.100 0.977 ( 3.231 3.075 2.473) 5.100 1.147 ( 0.826 4.871 -2.487) 5.531 1.147 ( 0.826 4.871 2.487) 5.531 1.410 ( 1.708 -0.061 -2.428) 2.969 1.410 ( 1.708 -0.061 2.428) 2.969 1.757 ( 5.008 5.178 -0.810) 7.249 1.757 ( 5.008 5.178 0.810) 7.249 3.836 ( -2.064 -1.505 -4.039) 4.779 3.836 ( -2.064 -1.505 4.039) 4.779 3.965 ( 0.041 -0.665 -2.331) 2.424 3.965 ( 0.041 -0.665 2.331) 2.424 9.825 ( -0.284 -0.115 -5.390) 5.399 9.825 ( -0.284 -0.115 5.390) 5.399 9.863 ( 0.411 0.341 -3.075) 3.121 9.863 ( 0.411 0.341 3.075) 3.121 10.598 ( 0.273 0.036 -0.715) 0.766 10.598 ( 0.273 0.036 0.715) 0.766 10.612 ( 0.249 0.425 -0.395) 0.632 10.612 ( 0.249 0.425 0.395) 0.632 11.159 ( -1.472 -1.317 -1.233) 2.329 11.159 ( -1.472 -1.317 1.233) 2.329 17.408 ( -1.586 -1.651 -3.012) 3.783 17.408 ( -1.586 -1.651 3.012) 3.783 20.228 ( -0.497 -0.588 -0.271) 0.816 20.228 ( -0.497 -0.588 0.271) 0.816 20.930 ( -3.288 -3.881 -1.125) 5.210 20.930 ( -3.288 -3.881 1.125) 5.210 22.088 ( -0.599 2.650 -1.689) 3.199 22.088 ( -0.599 2.650 1.689) 3.199 22.575 ( 3.621 0.988 -6.818) 7.783 22.575 ( 3.621 0.988 6.818) 7.783 ======================= Grid point 466 (66/70) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.495 1.099 -1.396) 1.844 0.735 ( -0.495 1.099 1.396) 1.844 0.919 ( 2.174 -1.275 -0.564) 2.583 0.919 ( 2.174 -1.275 0.564) 2.583 1.055 ( 2.029 2.747 -2.072) 3.995 1.055 ( 2.029 2.747 2.072) 3.995 1.169 ( -2.321 2.736 -3.508) 5.018 1.169 ( -2.321 2.736 3.508) 5.018 1.436 ( 1.038 0.051 -2.959) 3.136 1.436 ( 1.038 0.051 2.959) 3.136 1.855 ( 1.806 2.138 -1.128) 3.017 1.855 ( 1.806 2.138 1.128) 3.017 3.798 ( -0.924 -0.506 -3.587) 3.738 3.798 ( -0.924 -0.506 3.587) 3.738 3.961 ( 0.247 -0.664 -0.790) 1.061 3.961 ( 0.247 -0.664 0.790) 1.061 9.820 ( -0.162 0.026 -5.675) 5.678 9.820 ( -0.162 0.026 5.675) 5.678 9.871 ( 0.168 0.164 -3.401) 3.409 9.871 ( 0.168 0.164 3.401) 3.409 10.602 ( 0.188 -0.116 -0.868) 0.896 10.602 ( 0.188 -0.116 0.868) 0.896 10.618 ( 0.028 0.278 -0.307) 0.415 10.618 ( 0.028 0.278 0.307) 0.415 11.133 ( -0.528 -0.400 -1.418) 1.565 11.133 ( -0.528 -0.400 1.418) 1.565 17.379 ( -0.462 -0.713 -1.873) 2.056 17.379 ( -0.462 -0.713 1.873) 2.056 20.218 ( -0.128 -0.328 -0.113) 0.370 20.218 ( -0.128 -0.328 0.113) 0.370 20.866 ( -0.771 -1.902 -1.004) 2.285 20.866 ( -0.771 -1.902 1.004) 2.285 22.100 ( -1.424 3.092 -2.051) 3.974 22.100 ( -1.424 3.092 2.051) 3.974 22.622 ( 2.085 -1.305 -6.259) 6.725 22.622 ( 2.085 -1.305 6.259) 6.725 ======================= Grid point 482 (67/70) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.254 -0.440 -0.649) 0.824 0.758 ( -0.254 -0.440 0.649) 0.824 0.841 ( 1.816 3.146 -1.647) 3.989 0.841 ( 1.816 3.146 1.647) 3.989 0.943 ( 2.563 4.439 -1.682) 5.395 0.943 ( 2.563 4.439 1.682) 5.395 1.180 ( 2.909 5.038 -2.555) 6.353 1.180 ( 2.909 5.038 2.555) 6.353 1.387 ( 0.371 0.643 -1.473) 1.650 1.387 ( 0.371 0.643 1.473) 1.650 1.740 ( 3.821 6.617 -0.547) 7.661 1.740 ( 3.821 6.617 0.547) 7.661 3.847 ( -1.269 -2.199 -3.943) 4.689 3.847 ( -1.269 -2.199 3.943) 4.689 3.960 ( -0.348 -0.603 -2.610) 2.701 3.960 ( -0.348 -0.603 2.610) 2.701 9.827 ( -0.125 -0.216 -5.750) 5.755 9.827 ( -0.125 -0.216 5.750) 5.755 9.861 ( 0.276 0.479 -2.066) 2.139 9.861 ( 0.276 0.479 2.066) 2.139 10.596 ( 0.086 0.149 -0.150) 0.228 10.596 ( 0.086 0.149 0.150) 0.228 10.612 ( 0.274 0.474 -0.232) 0.595 10.612 ( 0.274 0.474 0.232) 0.595 11.165 ( -1.060 -1.836 -1.013) 2.350 11.165 ( -1.060 -1.836 1.013) 2.350 17.414 ( -1.280 -2.217 -3.171) 4.075 17.414 ( -1.280 -2.217 3.171) 4.075 20.229 ( -0.435 -0.754 -0.279) 0.914 20.229 ( -0.435 -0.754 0.279) 0.914 20.939 ( -2.914 -5.046 -1.100) 5.930 20.939 ( -2.914 -5.046 1.100) 5.930 22.113 ( 1.393 2.412 -0.496) 2.829 22.113 ( 1.393 2.412 0.496) 2.829 22.542 ( 1.334 2.311 -6.913) 7.410 22.542 ( 1.334 2.311 6.913) 7.410 ======================= Grid point 484 (68/70) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.155 1.197 -0.200) 1.224 0.756 ( -0.155 1.197 0.200) 1.224 0.891 ( 0.879 1.142 -1.241) 1.902 0.891 ( 0.879 1.142 1.241) 1.902 1.018 ( 2.934 0.930 -2.117) 3.736 1.018 ( 2.934 0.930 2.117) 3.736 1.252 ( -0.962 5.387 -2.016) 5.831 1.252 ( -0.962 5.387 2.016) 5.832 1.408 ( 1.768 -0.159 -1.832) 2.551 1.408 ( 1.768 -0.159 1.832) 2.551 1.846 ( 2.387 3.528 -0.701) 4.317 1.846 ( 2.387 3.528 0.701) 4.317 3.809 ( -1.100 -1.125 -3.327) 3.680 3.809 ( -1.100 -1.125 3.327) 3.680 3.950 ( 0.008 -0.763 -1.329) 1.532 3.950 ( 0.008 -0.763 1.329) 1.532 9.823 ( -0.145 -0.056 -6.444) 6.446 9.823 ( -0.145 -0.056 6.444) 6.446 9.870 ( 0.233 0.319 -1.838) 1.880 9.870 ( 0.233 0.319 1.838) 1.880 10.599 ( 0.119 -0.013 -0.355) 0.375 10.599 ( 0.119 -0.013 0.355) 0.375 10.620 ( 0.135 0.323 -0.567) 0.667 10.620 ( 0.135 0.323 0.567) 0.667 11.137 ( -0.632 -0.777 -0.998) 1.414 11.137 ( -0.632 -0.777 0.998) 1.414 17.379 ( -0.711 -1.179 -1.934) 2.374 17.379 ( -0.711 -1.179 1.934) 2.374 20.217 ( -0.252 -0.502 -0.179) 0.589 20.217 ( -0.252 -0.502 0.179) 0.589 20.861 ( -1.465 -2.877 -0.939) 3.362 20.861 ( -1.465 -2.877 0.939) 3.362 22.157 ( -0.196 3.918 -0.971) 4.042 22.157 ( -0.196 3.918 0.971) 4.042 22.570 ( 1.513 -1.250 -6.394) 6.688 22.570 ( 1.513 -1.250 6.394) 6.688 ======================= Grid point 486 (69/70) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -1.017 1.761 -1.295) 2.410 0.765 ( -1.017 1.761 1.295) 2.410 0.900 ( 0.434 -0.752 -0.734) 1.138 0.900 ( 0.434 -0.752 0.735) 1.138 1.052 ( 0.942 -1.631 -2.355) 3.016 1.052 ( 0.942 -1.631 2.355) 3.016 1.265 ( -3.182 5.511 -0.665) 6.399 1.265 ( -3.182 5.511 0.665) 6.399 1.428 ( 0.632 -1.095 -2.224) 2.558 1.428 ( 0.632 -1.095 2.224) 2.558 1.885 ( -0.504 0.872 -0.799) 1.286 1.885 ( -0.504 0.872 0.799) 1.286 3.793 ( 0.032 -0.055 -3.067) 3.068 3.793 ( 0.032 -0.055 3.067) 3.068 3.946 ( 0.397 -0.688 -0.124) 0.804 3.946 ( 0.397 -0.688 0.124) 0.804 9.822 ( -0.043 0.075 -6.696) 6.697 9.822 ( -0.043 0.075 6.696) 6.697 9.874 ( -0.055 0.096 -1.940) 1.943 9.874 ( -0.055 0.096 1.940) 1.943 10.600 ( 0.070 -0.121 -0.425) 0.447 10.600 ( 0.070 -0.121 0.425) 0.447 10.623 ( -0.091 0.158 -0.691) 0.715 10.623 ( -0.091 0.158 0.691) 0.715 11.128 ( 0.049 -0.085 -0.915) 0.920 11.128 ( 0.049 -0.085 0.915) 0.920 17.367 ( 0.231 -0.399 -1.141) 1.231 17.367 ( 0.231 -0.399 1.141) 1.231 20.212 ( 0.133 -0.230 -0.037) 0.268 20.212 ( 0.133 -0.230 0.037) 0.268 20.834 ( 0.706 -1.223 -0.675) 1.565 20.834 ( 0.706 -1.223 0.675) 1.565 22.176 ( -2.303 3.989 -1.357) 4.802 22.176 ( -2.303 3.989 1.357) 4.802 22.576 ( 1.631 -2.825 -6.195) 7.001 22.576 ( 1.631 -2.825 6.195) 7.001 ======================= Grid point 506 (70/70) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.882 1.528 -3.014) 3.492 0.787 ( 0.882 1.528 3.014) 3.492 0.892 ( -0.473 -0.819 -0.817) 1.250 0.892 ( -0.473 -0.819 0.817) 1.250 1.030 ( 0.254 0.440 -0.771) 0.924 1.030 ( 0.254 0.440 0.771) 0.924 1.338 ( 1.575 2.728 -0.207) 3.157 1.338 ( 1.575 2.728 0.207) 3.157 1.402 ( -0.249 -0.431 -0.308) 0.585 1.402 ( -0.249 -0.431 0.308) 0.585 1.893 ( 0.676 1.171 -0.343) 1.395 1.893 ( 0.676 1.171 0.343) 1.395 3.793 ( -0.247 -0.429 -2.786) 2.830 3.793 ( -0.247 -0.429 2.786) 2.830 3.939 ( -0.188 -0.326 -0.418) 0.563 3.939 ( -0.188 -0.326 0.418) 0.563 9.822 ( -0.012 -0.021 -7.240) 7.240 9.822 ( -0.012 -0.021 7.240) 7.240 9.875 ( 0.080 0.139 -0.662) 0.681 9.875 ( 0.080 0.139 0.662) 0.681 10.598 ( -0.007 -0.012 -0.145) 0.146 10.598 ( -0.007 -0.012 0.145) 0.146 10.624 ( 0.065 0.112 -0.834) 0.844 10.624 ( 0.065 0.112 0.834) 0.844 11.128 ( -0.133 -0.231 -0.433) 0.509 11.128 ( -0.133 -0.231 0.433) 0.509 17.363 ( -0.241 -0.418 -0.728) 0.873 17.363 ( -0.241 -0.418 0.728) 0.873 20.210 ( -0.114 -0.198 -0.064) 0.237 20.210 ( -0.114 -0.198 0.064) 0.237 20.821 ( -0.601 -1.042 -0.402) 1.268 20.821 ( -0.601 -1.042 0.402) 1.268 22.224 ( 1.289 2.232 -0.205) 2.586 22.224 ( 1.289 2.232 0.205) 2.586 22.540 ( -0.735 -1.273 -6.417) 6.584 22.540 ( -0.735 -1.273 6.417) 6.584 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28800 10.0 0.762 0.762 1.279 0.000 0.000 0.000 3/28800 20.0 0.367 0.367 1334.941 0.000 0.000 0.000 3/28800 30.0 0.299 0.299 14398.213 0.000 0.000 0.000 3/28800 40.0 0.297 0.297 40358.772 0.000 0.000 0.000 3/28800 50.0 0.300 0.300 67077.950 0.000 0.000 0.000 3/28800 60.0 0.298 0.298 63898.490 0.000 0.000 0.000 3/28800 70.0 0.293 0.293 25921.273 0.000 0.000 0.000 3/28800 80.0 0.288 0.288 8232.085 0.000 0.000 0.000 3/28800 90.0 0.288 0.288 3034.792 0.000 0.000 0.000 3/28800 100.0 0.293 0.293 1337.903 0.000 0.000 0.000 3/28800 110.0 0.303 0.303 682.497 0.000 0.000 -0.000 3/28800 120.0 0.316 0.316 390.150 0.000 0.000 -0.000 3/28800 130.0 0.332 0.332 243.853 0.000 0.000 -0.000 3/28800 140.0 0.349 0.349 163.616 0.000 0.000 -0.000 3/28800 150.0 0.366 0.366 116.237 0.000 0.000 -0.000 3/28800 160.0 0.382 0.382 86.522 0.000 0.000 -0.000 3/28800 170.0 0.396 0.396 66.929 0.000 -0.000 -0.000 3/28800 180.0 0.410 0.410 53.459 0.000 -0.000 -0.000 3/28800 190.0 0.421 0.421 43.862 0.000 -0.000 -0.000 3/28800 200.0 0.431 0.431 36.814 0.000 -0.000 -0.000 3/28800 210.0 0.438 0.438 31.497 0.000 -0.000 -0.000 3/28800 220.0 0.445 0.445 27.395 0.000 -0.000 -0.000 3/28800 230.0 0.449 0.449 24.163 0.000 -0.000 -0.000 3/28800 240.0 0.452 0.452 21.572 0.000 -0.000 -0.000 3/28800 250.0 0.454 0.454 19.460 0.000 -0.000 -0.000 3/28800 260.0 0.455 0.455 17.714 0.000 -0.000 -0.000 3/28800 270.0 0.455 0.455 16.253 0.000 -0.000 -0.000 3/28800 280.0 0.454 0.454 15.014 0.000 -0.000 -0.000 3/28800 290.0 0.452 0.452 13.954 0.000 -0.000 -0.000 3/28800 300.0 0.450 0.450 13.038 0.000 -0.000 -0.000 3/28800 310.0 0.447 0.447 12.239 0.000 -0.000 -0.000 3/28800 320.0 0.444 0.444 11.537 0.000 -0.000 -0.000 3/28800 330.0 0.440 0.440 10.916 0.000 -0.000 -0.000 3/28800 340.0 0.436 0.436 10.362 0.000 -0.000 -0.000 3/28800 350.0 0.431 0.431 9.866 0.000 -0.000 -0.000 3/28800 360.0 0.427 0.427 9.418 0.000 -0.000 -0.000 3/28800 370.0 0.422 0.422 9.013 0.000 -0.000 -0.000 3/28800 380.0 0.417 0.417 8.644 0.000 -0.000 -0.000 3/28800 390.0 0.413 0.413 8.307 0.000 -0.000 -0.000 3/28800 400.0 0.408 0.408 7.997 0.000 -0.000 -0.000 3/28800 410.0 0.403 0.403 7.712 0.000 -0.000 -0.000 3/28800 420.0 0.398 0.398 7.448 0.000 -0.000 -0.000 3/28800 430.0 0.393 0.393 7.203 0.000 -0.000 -0.000 3/28800 440.0 0.388 0.388 6.975 0.000 -0.000 -0.000 3/28800 450.0 0.383 0.383 6.763 0.000 -0.000 -0.000 3/28800 460.0 0.378 0.378 6.564 0.000 -0.000 -0.000 3/28800 470.0 0.373 0.373 6.378 0.000 -0.000 -0.000 3/28800 480.0 0.368 0.368 6.203 0.000 -0.000 -0.000 3/28800 490.0 0.363 0.363 6.038 0.000 -0.000 -0.000 3/28800 500.0 0.358 0.358 5.882 0.000 -0.000 -0.000 3/28800 510.0 0.354 0.354 5.735 0.000 -0.000 -0.000 3/28800 520.0 0.349 0.349 5.596 0.000 -0.000 -0.000 3/28800 530.0 0.344 0.344 5.464 0.000 -0.000 -0.000 3/28800 540.0 0.340 0.340 5.339 0.000 -0.000 -0.000 3/28800 550.0 0.336 0.336 5.219 0.000 -0.000 -0.000 3/28800 560.0 0.331 0.331 5.105 0.000 -0.000 -0.000 3/28800 570.0 0.327 0.327 4.997 0.000 -0.000 -0.000 3/28800 580.0 0.323 0.323 4.893 0.000 -0.000 -0.000 3/28800 590.0 0.319 0.319 4.794 0.000 -0.000 -0.000 3/28800 600.0 0.315 0.315 4.699 0.000 -0.000 -0.000 3/28800 610.0 0.311 0.311 4.608 0.000 -0.000 -0.000 3/28800 620.0 0.307 0.307 4.521 0.000 -0.000 -0.000 3/28800 630.0 0.303 0.303 4.437 0.000 -0.000 -0.000 3/28800 640.0 0.300 0.300 4.356 0.000 -0.000 -0.000 3/28800 650.0 0.296 0.296 4.279 0.000 -0.000 -0.000 3/28800 660.0 0.292 0.292 4.204 0.000 -0.000 -0.000 3/28800 670.0 0.289 0.289 4.132 0.000 -0.000 -0.000 3/28800 680.0 0.285 0.285 4.063 0.000 -0.000 -0.000 3/28800 690.0 0.282 0.282 3.996 0.000 -0.000 -0.000 3/28800 700.0 0.279 0.279 3.931 0.000 -0.000 -0.000 3/28800 710.0 0.276 0.276 3.869 0.000 -0.000 -0.000 3/28800 720.0 0.272 0.272 3.809 0.000 -0.000 -0.000 3/28800 730.0 0.269 0.269 3.750 0.000 -0.000 -0.000 3/28800 740.0 0.266 0.266 3.694 0.000 -0.000 -0.000 3/28800 750.0 0.263 0.263 3.639 0.000 -0.000 -0.000 3/28800 760.0 0.260 0.260 3.586 0.000 -0.000 -0.000 3/28800 770.0 0.258 0.258 3.534 0.000 -0.000 -0.000 3/28800 780.0 0.255 0.255 3.484 0.000 -0.000 -0.000 3/28800 790.0 0.252 0.252 3.436 0.000 -0.000 -0.000 3/28800 800.0 0.249 0.249 3.388 0.000 -0.000 -0.000 3/28800 810.0 0.247 0.247 3.343 0.000 -0.000 -0.000 3/28800 820.0 0.244 0.244 3.298 0.000 -0.000 -0.000 3/28800 830.0 0.241 0.241 3.255 0.000 -0.000 -0.000 3/28800 840.0 0.239 0.239 3.213 0.000 -0.000 -0.000 3/28800 850.0 0.237 0.237 3.172 0.000 -0.000 -0.000 3/28800 860.0 0.234 0.234 3.132 0.000 -0.000 -0.000 3/28800 870.0 0.232 0.232 3.093 0.000 -0.000 -0.000 3/28800 880.0 0.229 0.229 3.055 0.000 -0.000 -0.000 3/28800 890.0 0.227 0.227 3.018 0.000 -0.000 -0.000 3/28800 900.0 0.225 0.225 2.982 0.000 -0.000 -0.000 3/28800 910.0 0.223 0.223 2.946 0.000 -0.000 -0.000 3/28800 920.0 0.221 0.221 2.912 0.000 -0.000 -0.000 3/28800 930.0 0.218 0.218 2.879 0.000 -0.000 -0.000 3/28800 940.0 0.216 0.216 2.846 0.000 -0.000 -0.000 3/28800 950.0 0.214 0.214 2.814 0.000 -0.000 -0.000 3/28800 960.0 0.212 0.212 2.783 0.000 -0.000 -0.000 3/28800 970.0 0.210 0.210 2.752 0.000 -0.000 -0.000 3/28800 980.0 0.208 0.208 2.722 0.000 -0.000 -0.000 3/28800 990.0 0.206 0.206 2.693 0.000 -0.000 -0.000 3/28800 1000.0 0.205 0.205 2.665 0.000 -0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m10108.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:59:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|