----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:15:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.818446715883598 1.627230970112009 8.588956486666659 b -2.818446715883593 1.627230970112009 8.588956486666659 c 0.000000000000003 -3.254461940224023 8.588956486666659 Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 *2 K 0.37595948279683 0.37595948279683 0.37595948279683 39.098 3 K 0.62404051720317 0.62404051720317 0.62404051720317 39.098 *4 K 0.79120691281979 0.79120691281979 0.79120691281979 39.098 5 K 0.20879308718021 0.20879308718021 0.20879308718021 39.098 *6 As 0.08048058687720 0.08048058687721 0.08048058687720 74.922 7 As 0.91951941312279 0.91951941312279 0.91951941312280 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.636893431767191 0.000000000000000 0.000000000000000 b -2.818446715883596 4.881692910336032 0.000000000000000 c 0.000000000000000 0.000000000000000 25.766869460000002 Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.66666666666667 0.33333333333333 0.33333333333333 9.012 > 1 3 Be 0.33333333333333 0.66666666666667 0.66666666666667 9.012 > 1 *4 K 0.33333333333333 0.66666666666667 0.04262614946349 39.098 > 2 5 K 0.33333333333333 0.66666666666667 0.29070718386984 39.098 > 3 *6 K 0.66666666666667 0.33333333333333 0.12454024615312 39.098 > 4 7 K 0.00000000000000 0.00000000000000 0.20879308718021 39.098 > 5 8 K 0.00000000000000 0.00000000000000 0.37595948279683 39.098 > 2 9 K 0.00000000000000 0.00000000000000 0.62404051720317 39.098 > 3 10 K 0.33333333333333 0.66666666666667 0.45787357948645 39.098 > 4 11 K 0.66666666666667 0.33333333333333 0.54212642051355 39.098 > 5 12 K 0.66666666666667 0.33333333333333 0.70929281613016 39.098 > 2 13 K 0.66666666666667 0.33333333333333 0.95737385053651 39.098 > 3 14 K 0.00000000000000 0.00000000000000 0.79120691281979 39.098 > 4 15 K 0.33333333333333 0.66666666666667 0.87545975384688 39.098 > 5 *16 As 0.00000000000000 0.00000000000000 0.08048058687720 74.922 > 6 17 As 0.66666666666667 0.33333333333333 0.25285274645613 74.922 > 7 18 As 0.66666666666667 0.33333333333333 0.41381392021054 74.922 > 6 19 As 0.33333333333333 0.66666666666667 0.58618607978946 74.922 > 7 20 As 0.33333333333333 0.66666666666667 0.74714725354387 74.922 > 6 21 As 0.00000000000000 0.00000000000000 0.91951941312279 74.922 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.273786863534381 0.000000000000000 0.000000000000000 b -5.636893431767192 9.763385820672063 0.000000000000000 c 0.000000000000000 0.000000000000000 25.766869460000002 Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.33333333333333 0.16666666666667 0.33333333333333 9.012 > 1 6 Be 0.83333333333333 0.16666666666667 0.33333333333333 9.012 > 1 7 Be 0.33333333333333 0.66666666666667 0.33333333333333 9.012 > 1 8 Be 0.83333333333333 0.66666666666667 0.33333333333333 9.012 > 1 9 Be 0.16666666666667 0.33333333333333 0.66666666666667 9.012 > 1 10 Be 0.66666666666667 0.33333333333333 0.66666666666667 9.012 > 1 11 Be 0.16666666666667 0.83333333333333 0.66666666666667 9.012 > 1 12 Be 0.66666666666667 0.83333333333333 0.66666666666667 9.012 > 1 *13 K 0.16666666666667 0.33333333333333 0.04262614946349 39.098 > 2 14 K 0.66666666666667 0.33333333333333 0.04262614946349 39.098 > 2 15 K 0.16666666666667 0.83333333333333 0.04262614946349 39.098 > 2 16 K 0.66666666666667 0.83333333333333 0.04262614946349 39.098 > 2 17 K 0.16666666666667 0.33333333333333 0.29070718386984 39.098 > 3 18 K 0.66666666666667 0.33333333333333 0.29070718386984 39.098 > 3 19 K 0.16666666666667 0.83333333333333 0.29070718386984 39.098 > 3 20 K 0.66666666666667 0.83333333333333 0.29070718386984 39.098 > 3 *21 K 0.33333333333333 0.16666666666667 0.12454024615312 39.098 > 4 22 K 0.83333333333333 0.16666666666667 0.12454024615312 39.098 > 4 23 K 0.33333333333333 0.66666666666667 0.12454024615312 39.098 > 4 24 K 0.83333333333333 0.66666666666667 0.12454024615312 39.098 > 4 25 K 0.00000000000000 0.00000000000000 0.20879308718021 39.098 > 5 26 K 0.50000000000000 0.00000000000000 0.20879308718021 39.098 > 5 27 K 0.00000000000000 0.50000000000000 0.20879308718021 39.098 > 5 28 K 0.50000000000000 0.50000000000000 0.20879308718021 39.098 > 5 29 K 0.00000000000000 0.00000000000000 0.37595948279683 39.098 > 2 30 K 0.50000000000000 0.00000000000000 0.37595948279683 39.098 > 2 31 K 0.00000000000000 0.50000000000000 0.37595948279683 39.098 > 2 32 K 0.50000000000000 0.50000000000000 0.37595948279683 39.098 > 2 33 K 0.00000000000000 0.00000000000000 0.62404051720317 39.098 > 3 34 K 0.50000000000000 0.00000000000000 0.62404051720317 39.098 > 3 35 K 0.00000000000000 0.50000000000000 0.62404051720317 39.098 > 3 36 K 0.50000000000000 0.50000000000000 0.62404051720317 39.098 > 3 37 K 0.16666666666667 0.33333333333333 0.45787357948645 39.098 > 4 38 K 0.66666666666667 0.33333333333333 0.45787357948645 39.098 > 4 39 K 0.16666666666667 0.83333333333333 0.45787357948645 39.098 > 4 40 K 0.66666666666667 0.83333333333333 0.45787357948645 39.098 > 4 41 K 0.33333333333333 0.16666666666667 0.54212642051355 39.098 > 5 42 K 0.83333333333333 0.16666666666667 0.54212642051355 39.098 > 5 43 K 0.33333333333333 0.66666666666667 0.54212642051355 39.098 > 5 44 K 0.83333333333333 0.66666666666667 0.54212642051355 39.098 > 5 45 K 0.33333333333333 0.16666666666667 0.70929281613016 39.098 > 2 46 K 0.83333333333333 0.16666666666667 0.70929281613016 39.098 > 2 47 K 0.33333333333333 0.66666666666667 0.70929281613016 39.098 > 2 48 K 0.83333333333333 0.66666666666667 0.70929281613016 39.098 > 2 49 K 0.33333333333333 0.16666666666667 0.95737385053651 39.098 > 3 50 K 0.83333333333333 0.16666666666667 0.95737385053651 39.098 > 3 51 K 0.33333333333333 0.66666666666667 0.95737385053651 39.098 > 3 52 K 0.83333333333333 0.66666666666667 0.95737385053651 39.098 > 3 53 K 0.00000000000000 0.00000000000000 0.79120691281979 39.098 > 4 54 K 0.50000000000000 0.00000000000000 0.79120691281979 39.098 > 4 55 K 0.00000000000000 0.50000000000000 0.79120691281979 39.098 > 4 56 K 0.50000000000000 0.50000000000000 0.79120691281979 39.098 > 4 57 K 0.16666666666667 0.33333333333333 0.87545975384688 39.098 > 5 58 K 0.66666666666667 0.33333333333333 0.87545975384688 39.098 > 5 59 K 0.16666666666667 0.83333333333333 0.87545975384688 39.098 > 5 60 K 0.66666666666667 0.83333333333333 0.87545975384688 39.098 > 5 *61 As 0.00000000000000 0.00000000000000 0.08048058687720 74.922 > 6 62 As 0.50000000000000 0.00000000000000 0.08048058687720 74.922 > 6 63 As 0.00000000000000 0.50000000000000 0.08048058687720 74.922 > 6 64 As 0.50000000000000 0.50000000000000 0.08048058687720 74.922 > 6 65 As 0.33333333333333 0.16666666666667 0.25285274645613 74.922 > 7 66 As 0.83333333333333 0.16666666666667 0.25285274645613 74.922 > 7 67 As 0.33333333333333 0.66666666666667 0.25285274645613 74.922 > 7 68 As 0.83333333333333 0.66666666666667 0.25285274645613 74.922 > 7 69 As 0.33333333333333 0.16666666666667 0.41381392021054 74.922 > 6 70 As 0.83333333333333 0.16666666666667 0.41381392021054 74.922 > 6 71 As 0.33333333333333 0.66666666666667 0.41381392021054 74.922 > 6 72 As 0.83333333333333 0.66666666666667 0.41381392021054 74.922 > 6 73 As 0.16666666666667 0.33333333333333 0.58618607978946 74.922 > 7 74 As 0.66666666666667 0.33333333333333 0.58618607978946 74.922 > 7 75 As 0.16666666666667 0.83333333333333 0.58618607978946 74.922 > 7 76 As 0.66666666666667 0.83333333333333 0.58618607978946 74.922 > 7 77 As 0.16666666666667 0.33333333333333 0.74714725354387 74.922 > 6 78 As 0.66666666666667 0.33333333333333 0.74714725354387 74.922 > 6 79 As 0.16666666666667 0.83333333333333 0.74714725354387 74.922 > 6 80 As 0.66666666666667 0.83333333333333 0.74714725354387 74.922 > 6 81 As 0.00000000000000 0.00000000000000 0.91951941312279 74.922 > 7 82 As 0.50000000000000 0.00000000000000 0.91951941312279 74.922 > 7 83 As 0.00000000000000 0.50000000000000 0.91951941312279 74.922 > 7 84 As 0.50000000000000 0.50000000000000 0.91951941312279 74.922 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5772995 0.0000000 0.0000000 0.0000000 4.5772995 0.0000000 0.0000000 0.0000000 5.3475155 -------------------------- Born effective charges -------------------------- 1 Be -0.8133474 -0.0000000 0.0000000 0.0000000 -0.8133474 0.0000000 0.0000000 0.0000000 1.8391816 2 K 1.0835216 0.0000000 0.0000000 0.0000000 1.0835216 0.0000000 0.0000000 0.0000000 0.6537157 3 K 1.0835216 0.0000000 0.0000000 0.0000000 1.0835216 0.0000000 0.0000000 0.0000000 0.6537157 4 K 0.9098263 0.0000000 0.0000000 0.0000000 0.9098263 0.0000000 0.0000000 0.0000000 1.3264233 5 K 0.9098263 0.0000000 0.0000000 0.0000000 0.9098263 0.0000000 0.0000000 0.0000000 1.3264233 6 As -1.5866742 -0.0000000 0.0000000 0.0000000 -1.5866742 0.0000000 0.0000000 0.0000000 -2.8997298 7 As -1.5866742 -0.0000000 0.0000000 0.0000000 -1.5866742 0.0000000 0.0000000 0.0000000 -2.8997298 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 397 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: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.158 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.164 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 397 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: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), 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 2026-01-08 08:15:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:15:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.818446715883598 1.627230970112009 8.588956486666659 b -2.818446715883593 1.627230970112009 8.588956486666659 c 0.000000000000003 -3.254461940224023 8.588956486666659 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 K 0.37595948279683 0.37595948279683 0.37595948279683 39.098 3 K 0.62404051720317 0.62404051720317 0.62404051720317 39.098 4 K 0.79120691281979 0.79120691281979 0.79120691281979 39.098 5 K 0.20879308718021 0.20879308718021 0.20879308718021 39.098 6 As 0.08048058687720 0.08048058687721 0.08048058687720 74.922 7 As 0.91951941312279 0.91951941312279 0.91951941312280 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.273786863534381 0.000000000000000 0.000000000000000 b -5.636893431767192 9.763385820672063 0.000000000000000 c 0.000000000000000 0.000000000000000 25.766869460000002 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.33333333333333 0.16666666666667 0.33333333333333 9.012 > 1 6 Be 0.83333333333333 0.16666666666667 0.33333333333333 9.012 > 1 7 Be 0.33333333333333 0.66666666666667 0.33333333333333 9.012 > 1 8 Be 0.83333333333333 0.66666666666667 0.33333333333333 9.012 > 1 9 Be 0.16666666666667 0.33333333333333 0.66666666666667 9.012 > 1 10 Be 0.66666666666667 0.33333333333333 0.66666666666667 9.012 > 1 11 Be 0.16666666666667 0.83333333333333 0.66666666666667 9.012 > 1 12 Be 0.66666666666667 0.83333333333333 0.66666666666667 9.012 > 1 13 K 0.16666666666667 0.33333333333333 0.04262614946349 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.04262614946349 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.04262614946349 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.04262614946349 39.098 > 13 17 K 0.16666666666667 0.33333333333333 0.29070718386984 39.098 > 17 18 K 0.66666666666667 0.33333333333333 0.29070718386984 39.098 > 17 19 K 0.16666666666667 0.83333333333333 0.29070718386984 39.098 > 17 20 K 0.66666666666667 0.83333333333333 0.29070718386984 39.098 > 17 21 K 0.33333333333333 0.16666666666667 0.12454024615312 39.098 > 21 22 K 0.83333333333333 0.16666666666667 0.12454024615312 39.098 > 21 23 K 0.33333333333333 0.66666666666667 0.12454024615312 39.098 > 21 24 K 0.83333333333333 0.66666666666667 0.12454024615312 39.098 > 21 25 K 0.00000000000000 0.00000000000000 0.20879308718021 39.098 > 25 26 K 0.50000000000000 0.00000000000000 0.20879308718021 39.098 > 25 27 K 0.00000000000000 0.50000000000000 0.20879308718021 39.098 > 25 28 K 0.50000000000000 0.50000000000000 0.20879308718021 39.098 > 25 29 K 0.00000000000000 0.00000000000000 0.37595948279683 39.098 > 13 30 K 0.50000000000000 0.00000000000000 0.37595948279683 39.098 > 13 31 K 0.00000000000000 0.50000000000000 0.37595948279683 39.098 > 13 32 K 0.50000000000000 0.50000000000000 0.37595948279683 39.098 > 13 33 K 0.00000000000000 0.00000000000000 0.62404051720317 39.098 > 17 34 K 0.50000000000000 0.00000000000000 0.62404051720317 39.098 > 17 35 K 0.00000000000000 0.50000000000000 0.62404051720317 39.098 > 17 36 K 0.50000000000000 0.50000000000000 0.62404051720317 39.098 > 17 37 K 0.16666666666667 0.33333333333333 0.45787357948645 39.098 > 21 38 K 0.66666666666667 0.33333333333333 0.45787357948645 39.098 > 21 39 K 0.16666666666667 0.83333333333333 0.45787357948645 39.098 > 21 40 K 0.66666666666667 0.83333333333333 0.45787357948645 39.098 > 21 41 K 0.33333333333333 0.16666666666667 0.54212642051355 39.098 > 25 42 K 0.83333333333333 0.16666666666667 0.54212642051355 39.098 > 25 43 K 0.33333333333333 0.66666666666667 0.54212642051355 39.098 > 25 44 K 0.83333333333333 0.66666666666667 0.54212642051355 39.098 > 25 45 K 0.33333333333333 0.16666666666667 0.70929281613016 39.098 > 13 46 K 0.83333333333333 0.16666666666667 0.70929281613016 39.098 > 13 47 K 0.33333333333333 0.66666666666667 0.70929281613016 39.098 > 13 48 K 0.83333333333333 0.66666666666667 0.70929281613016 39.098 > 13 49 K 0.33333333333333 0.16666666666667 0.95737385053651 39.098 > 17 50 K 0.83333333333333 0.16666666666667 0.95737385053651 39.098 > 17 51 K 0.33333333333333 0.66666666666667 0.95737385053651 39.098 > 17 52 K 0.83333333333333 0.66666666666667 0.95737385053651 39.098 > 17 53 K 0.00000000000000 0.00000000000000 0.79120691281979 39.098 > 21 54 K 0.50000000000000 0.00000000000000 0.79120691281979 39.098 > 21 55 K 0.00000000000000 0.50000000000000 0.79120691281979 39.098 > 21 56 K 0.50000000000000 0.50000000000000 0.79120691281979 39.098 > 21 57 K 0.16666666666667 0.33333333333333 0.87545975384688 39.098 > 25 58 K 0.66666666666667 0.33333333333333 0.87545975384688 39.098 > 25 59 K 0.16666666666667 0.83333333333333 0.87545975384688 39.098 > 25 60 K 0.66666666666667 0.83333333333333 0.87545975384688 39.098 > 25 61 As 0.00000000000000 0.00000000000000 0.08048058687720 74.922 > 61 62 As 0.50000000000000 0.00000000000000 0.08048058687720 74.922 > 61 63 As 0.00000000000000 0.50000000000000 0.08048058687720 74.922 > 61 64 As 0.50000000000000 0.50000000000000 0.08048058687720 74.922 > 61 65 As 0.33333333333333 0.16666666666667 0.25285274645613 74.922 > 65 66 As 0.83333333333333 0.16666666666667 0.25285274645613 74.922 > 65 67 As 0.33333333333333 0.66666666666667 0.25285274645613 74.922 > 65 68 As 0.83333333333333 0.66666666666667 0.25285274645613 74.922 > 65 69 As 0.33333333333333 0.16666666666667 0.41381392021054 74.922 > 61 70 As 0.83333333333333 0.16666666666667 0.41381392021054 74.922 > 61 71 As 0.33333333333333 0.66666666666667 0.41381392021054 74.922 > 61 72 As 0.83333333333333 0.66666666666667 0.41381392021054 74.922 > 61 73 As 0.16666666666667 0.33333333333333 0.58618607978946 74.922 > 65 74 As 0.66666666666667 0.33333333333333 0.58618607978946 74.922 > 65 75 As 0.16666666666667 0.83333333333333 0.58618607978946 74.922 > 65 76 As 0.66666666666667 0.83333333333333 0.58618607978946 74.922 > 65 77 As 0.16666666666667 0.33333333333333 0.74714725354387 74.922 > 61 78 As 0.66666666666667 0.33333333333333 0.74714725354387 74.922 > 61 79 As 0.16666666666667 0.83333333333333 0.74714725354387 74.922 > 61 80 As 0.66666666666667 0.83333333333333 0.74714725354387 74.922 > 61 81 As 0.00000000000000 0.00000000000000 0.91951941312279 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.91951941312279 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.91951941312279 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.91951941312279 74.922 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5772995 0.0000000 0.0000000 0.0000000 4.5772995 0.0000000 0.0000000 0.0000000 5.3475155 -------------------------- Born effective charges -------------------------- 1 Be -0.8133474 -0.0000000 0.0000000 0.0000000 -0.8133474 0.0000000 0.0000000 0.0000000 1.8391816 2 K 1.0835216 0.0000000 0.0000000 0.0000000 1.0835216 0.0000000 0.0000000 0.0000000 0.6537157 3 K 1.0835216 0.0000000 0.0000000 0.0000000 1.0835216 0.0000000 0.0000000 0.0000000 0.6537157 4 K 0.9098263 0.0000000 0.0000000 0.0000000 0.9098263 0.0000000 0.0000000 0.0000000 1.3264233 5 K 0.9098263 0.0000000 0.0000000 0.0000000 0.9098263 0.0000000 0.0000000 0.0000000 1.3264233 6 As -1.5866742 -0.0000000 0.0000000 0.0000000 -1.5866742 0.0000000 0.0000000 0.0000000 -2.8997298 7 As -1.5866742 -0.0000000 0.0000000 0.0000000 -1.5866742 0.0000000 0.0000000 0.0000000 -2.8997298 ---------------------------------------------------------------------------- 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[ 13, 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[ 21, 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[ 61, 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: 0.00000001 (zxx) 0.00000001 (zxx) 0.00000001 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:15:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:15:42]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.818446715883598 1.627230970112009 8.588956486666659 b -2.818446715883593 1.627230970112009 8.588956486666659 c 0.000000000000003 -3.254461940224023 8.588956486666659 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 K 0.37595948279683 0.37595948279683 0.37595948279683 39.098 3 K 0.62404051720317 0.62404051720317 0.62404051720317 39.098 4 K 0.79120691281979 0.79120691281979 0.79120691281979 39.098 5 K 0.20879308718021 0.20879308718021 0.20879308718021 39.098 6 As 0.08048058687720 0.08048058687721 0.08048058687720 74.922 7 As 0.91951941312279 0.91951941312279 0.91951941312280 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.273786863534381 0.000000000000000 0.000000000000000 b -5.636893431767192 9.763385820672063 0.000000000000000 c 0.000000000000000 0.000000000000000 25.766869460000002 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.33333333333333 0.16666666666667 0.33333333333333 9.012 > 1 6 Be 0.83333333333333 0.16666666666667 0.33333333333333 9.012 > 1 7 Be 0.33333333333333 0.66666666666667 0.33333333333333 9.012 > 1 8 Be 0.83333333333333 0.66666666666667 0.33333333333333 9.012 > 1 9 Be 0.16666666666667 0.33333333333333 0.66666666666667 9.012 > 1 10 Be 0.66666666666667 0.33333333333333 0.66666666666667 9.012 > 1 11 Be 0.16666666666667 0.83333333333333 0.66666666666667 9.012 > 1 12 Be 0.66666666666667 0.83333333333333 0.66666666666667 9.012 > 1 13 K 0.16666666666667 0.33333333333333 0.04262614946349 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.04262614946349 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.04262614946349 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.04262614946349 39.098 > 13 17 K 0.16666666666667 0.33333333333333 0.29070718386984 39.098 > 17 18 K 0.66666666666667 0.33333333333333 0.29070718386984 39.098 > 17 19 K 0.16666666666667 0.83333333333333 0.29070718386984 39.098 > 17 20 K 0.66666666666667 0.83333333333333 0.29070718386984 39.098 > 17 21 K 0.33333333333333 0.16666666666667 0.12454024615312 39.098 > 21 22 K 0.83333333333333 0.16666666666667 0.12454024615312 39.098 > 21 23 K 0.33333333333333 0.66666666666667 0.12454024615312 39.098 > 21 24 K 0.83333333333333 0.66666666666667 0.12454024615312 39.098 > 21 25 K 0.00000000000000 0.00000000000000 0.20879308718021 39.098 > 25 26 K 0.50000000000000 0.00000000000000 0.20879308718021 39.098 > 25 27 K 0.00000000000000 0.50000000000000 0.20879308718021 39.098 > 25 28 K 0.50000000000000 0.50000000000000 0.20879308718021 39.098 > 25 29 K 0.00000000000000 0.00000000000000 0.37595948279683 39.098 > 13 30 K 0.50000000000000 0.00000000000000 0.37595948279683 39.098 > 13 31 K 0.00000000000000 0.50000000000000 0.37595948279683 39.098 > 13 32 K 0.50000000000000 0.50000000000000 0.37595948279683 39.098 > 13 33 K 0.00000000000000 0.00000000000000 0.62404051720317 39.098 > 17 34 K 0.50000000000000 0.00000000000000 0.62404051720317 39.098 > 17 35 K 0.00000000000000 0.50000000000000 0.62404051720317 39.098 > 17 36 K 0.50000000000000 0.50000000000000 0.62404051720317 39.098 > 17 37 K 0.16666666666667 0.33333333333333 0.45787357948645 39.098 > 21 38 K 0.66666666666667 0.33333333333333 0.45787357948645 39.098 > 21 39 K 0.16666666666667 0.83333333333333 0.45787357948645 39.098 > 21 40 K 0.66666666666667 0.83333333333333 0.45787357948645 39.098 > 21 41 K 0.33333333333333 0.16666666666667 0.54212642051355 39.098 > 25 42 K 0.83333333333333 0.16666666666667 0.54212642051355 39.098 > 25 43 K 0.33333333333333 0.66666666666667 0.54212642051355 39.098 > 25 44 K 0.83333333333333 0.66666666666667 0.54212642051355 39.098 > 25 45 K 0.33333333333333 0.16666666666667 0.70929281613016 39.098 > 13 46 K 0.83333333333333 0.16666666666667 0.70929281613016 39.098 > 13 47 K 0.33333333333333 0.66666666666667 0.70929281613016 39.098 > 13 48 K 0.83333333333333 0.66666666666667 0.70929281613016 39.098 > 13 49 K 0.33333333333333 0.16666666666667 0.95737385053651 39.098 > 17 50 K 0.83333333333333 0.16666666666667 0.95737385053651 39.098 > 17 51 K 0.33333333333333 0.66666666666667 0.95737385053651 39.098 > 17 52 K 0.83333333333333 0.66666666666667 0.95737385053651 39.098 > 17 53 K 0.00000000000000 0.00000000000000 0.79120691281979 39.098 > 21 54 K 0.50000000000000 0.00000000000000 0.79120691281979 39.098 > 21 55 K 0.00000000000000 0.50000000000000 0.79120691281979 39.098 > 21 56 K 0.50000000000000 0.50000000000000 0.79120691281979 39.098 > 21 57 K 0.16666666666667 0.33333333333333 0.87545975384688 39.098 > 25 58 K 0.66666666666667 0.33333333333333 0.87545975384688 39.098 > 25 59 K 0.16666666666667 0.83333333333333 0.87545975384688 39.098 > 25 60 K 0.66666666666667 0.83333333333333 0.87545975384688 39.098 > 25 61 As 0.00000000000000 0.00000000000000 0.08048058687720 74.922 > 61 62 As 0.50000000000000 0.00000000000000 0.08048058687720 74.922 > 61 63 As 0.00000000000000 0.50000000000000 0.08048058687720 74.922 > 61 64 As 0.50000000000000 0.50000000000000 0.08048058687720 74.922 > 61 65 As 0.33333333333333 0.16666666666667 0.25285274645613 74.922 > 65 66 As 0.83333333333333 0.16666666666667 0.25285274645613 74.922 > 65 67 As 0.33333333333333 0.66666666666667 0.25285274645613 74.922 > 65 68 As 0.83333333333333 0.66666666666667 0.25285274645613 74.922 > 65 69 As 0.33333333333333 0.16666666666667 0.41381392021054 74.922 > 61 70 As 0.83333333333333 0.16666666666667 0.41381392021054 74.922 > 61 71 As 0.33333333333333 0.66666666666667 0.41381392021054 74.922 > 61 72 As 0.83333333333333 0.66666666666667 0.41381392021054 74.922 > 61 73 As 0.16666666666667 0.33333333333333 0.58618607978946 74.922 > 65 74 As 0.66666666666667 0.33333333333333 0.58618607978946 74.922 > 65 75 As 0.16666666666667 0.83333333333333 0.58618607978946 74.922 > 65 76 As 0.66666666666667 0.83333333333333 0.58618607978946 74.922 > 65 77 As 0.16666666666667 0.33333333333333 0.74714725354387 74.922 > 61 78 As 0.66666666666667 0.33333333333333 0.74714725354387 74.922 > 61 79 As 0.16666666666667 0.83333333333333 0.74714725354387 74.922 > 61 80 As 0.66666666666667 0.83333333333333 0.74714725354387 74.922 > 61 81 As 0.00000000000000 0.00000000000000 0.91951941312279 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.91951941312279 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.91951941312279 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.91951941312279 74.922 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5772995 0.0000000 0.0000000 0.0000000 4.5772995 0.0000000 0.0000000 0.0000000 5.3475155 -------------------------- Born effective charges -------------------------- 1 Be -0.8133474 -0.0000000 0.0000000 0.0000000 -0.8133474 0.0000000 0.0000000 0.0000000 1.8391816 2 K 1.0835216 0.0000000 0.0000000 0.0000000 1.0835216 0.0000000 0.0000000 0.0000000 0.6537157 3 K 1.0835216 0.0000000 0.0000000 0.0000000 1.0835216 0.0000000 0.0000000 0.0000000 0.6537157 4 K 0.9098263 0.0000000 0.0000000 0.0000000 0.9098263 0.0000000 0.0000000 0.0000000 1.3264233 5 K 0.9098263 0.0000000 0.0000000 0.0000000 0.9098263 0.0000000 0.0000000 0.0000000 1.3264233 6 As -1.5866742 -0.0000000 0.0000000 0.0000000 -1.5866742 0.0000000 0.0000000 0.0000000 -2.8997298 7 As -1.5866742 -0.0000000 0.0000000 0.0000000 -1.5866742 0.0000000 0.0000000 0.0000000 -2.8997298 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zxx) 0.00000001 (zxx) 0.00000001 (zxx) 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 10 ] 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: 0.67, Number of G-points: 299, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 116 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 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 23.372 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 10.903 6.295 17.982) 21.951 0.447 ( 18.760 10.831 -2.246) 21.779 0.817 ( 32.487 18.756 4.788) 37.817 1.252 ( 5.230 3.019 0.743) 6.084 1.310 ( 9.471 5.468 -1.384) 11.024 2.151 ( -1.694 -0.978 4.121) 4.562 2.204 ( -4.340 -2.506 1.505) 5.232 2.914 ( -4.775 -2.757 -1.635) 5.751 2.964 ( -5.983 -3.454 0.997) 6.980 3.267 ( -4.051 -2.339 2.476) 5.292 3.316 ( -2.037 -1.176 2.622) 3.523 3.512 ( 5.273 3.044 1.097) 6.186 3.575 ( 3.930 2.269 -0.883) 4.623 3.623 ( -0.578 -0.334 -7.850) 7.879 3.949 ( -1.611 -0.930 1.566) 2.432 3.972 ( 0.106 0.061 -0.321) 0.344 4.314 ( 0.046 0.027 -1.860) 1.861 6.605 ( -0.714 -0.412 -0.254) 0.862 8.985 ( 0.084 0.049 -0.440) 0.450 9.157 ( 0.502 0.290 -2.655) 2.718 23.351 ( -4.192 -2.420 7.485) 8.914 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 10.415 6.013 16.829) 20.684 0.859 ( 16.846 9.726 -3.498) 19.764 1.423 ( 8.214 4.742 2.580) 9.829 1.488 ( 16.883 9.747 -3.293) 19.771 1.567 ( 13.317 7.689 6.304) 16.619 2.066 ( -0.193 -0.111 1.120) 1.142 2.229 ( 4.838 2.793 -0.900) 5.659 2.762 ( -6.868 -3.965 -2.877) 8.437 2.817 ( -6.498 -3.752 1.304) 7.615 3.163 ( -5.597 -3.231 3.468) 7.334 3.246 ( -4.457 -2.573 3.282) 6.104 3.539 ( -4.256 -2.457 -5.911) 7.687 3.624 ( 2.976 1.718 0.219) 3.443 3.670 ( 4.124 2.381 -1.132) 4.895 3.940 ( 0.740 0.427 1.167) 1.446 3.971 ( -0.147 -0.085 -0.297) 0.342 4.297 ( -0.851 -0.492 -2.763) 2.933 6.582 ( -1.037 -0.599 -0.480) 1.291 8.985 ( 0.099 0.057 -0.742) 0.751 9.159 ( 0.071 0.041 -0.216) 0.231 23.256 ( -5.366 -3.098 3.490) 7.112 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 8.321 4.804 14.055) 17.026 1.212 ( 14.361 8.291 -4.998) 17.320 1.612 ( 0.073 0.042 -2.579) 2.580 1.632 ( 7.364 4.251 5.338) 10.039 1.732 ( -0.790 -0.456 3.898) 4.003 2.315 ( 12.787 7.383 -1.567) 14.849 2.472 ( 18.086 10.442 -0.190) 20.884 2.586 ( -6.439 -3.717 -3.945) 8.417 2.678 ( -5.382 -3.107 0.713) 6.256 3.037 ( -6.018 -3.475 3.546) 7.802 3.144 ( -4.990 -2.881 3.503) 6.743 3.387 ( -6.662 -3.846 -2.592) 8.117 3.660 ( 0.765 0.442 -1.516) 1.755 3.753 ( 3.216 1.857 -1.284) 3.929 3.962 ( -0.520 -0.300 0.070) 0.604 3.971 ( 0.858 0.495 0.343) 1.048 4.252 ( -2.088 -1.206 -2.020) 3.145 6.556 ( -0.911 -0.526 -0.563) 1.193 8.984 ( 0.054 0.031 -0.779) 0.781 9.159 ( -0.125 -0.072 0.482) 0.503 23.139 ( -5.095 -2.941 1.873) 6.174 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 4.958 2.862 8.505) 10.252 1.498 ( 11.522 6.652 -6.067) 14.622 1.582 ( -1.053 -0.608 0.985) 1.565 1.697 ( -2.171 -1.253 -0.404) 2.539 1.769 ( 1.086 0.627 7.591) 7.694 2.453 ( -3.007 -1.736 -4.045) 5.331 2.544 ( 7.762 4.481 -5.348) 10.437 2.579 ( -2.213 -1.278 -0.766) 2.668 2.909 ( 14.180 8.187 2.987) 16.644 2.918 ( -4.665 -2.693 2.568) 5.967 3.056 ( -2.580 -1.489 3.516) 4.609 3.233 ( -5.363 -3.096 0.083) 6.193 3.655 ( -0.793 -0.458 -1.681) 1.914 3.809 ( 1.857 1.072 -1.064) 2.394 3.949 ( -0.573 -0.331 0.377) 0.762 3.971 ( -0.189 -0.109 -1.858) 1.870 4.190 ( -2.603 -1.503 0.239) 3.015 6.537 ( -0.507 -0.293 -0.389) 0.703 8.982 ( 0.012 0.007 -0.500) 0.500 9.157 ( -0.134 -0.077 0.414) 0.442 23.044 ( -3.090 -1.784 0.829) 3.663 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 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| 1.214 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 -0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 -0.000) 0.000 1.748 ( -0.000 -0.000 0.000) 0.000 2.415 ( 0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 -0.000) 0.000 3.965 ( 0.000 0.000 -0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 9.156 ( 0.000 0.000 0.000) 0.000 23.008 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 10.561 29.907) 31.717 0.493 ( 0.000 21.630 5.354) 22.282 0.787 ( 0.000 35.643 0.536) 35.647 1.231 ( 0.000 5.104 -2.801) 5.822 1.322 ( 0.000 11.974 0.597) 11.989 2.179 ( -0.000 -4.438 7.998) 9.146 2.197 ( -0.000 -6.085 -0.168) 6.087 2.939 ( -0.000 -4.457 2.507) 5.114 2.963 ( -0.000 -6.432 0.712) 6.472 3.237 ( -0.000 -5.533 -2.663) 6.141 3.280 ( -0.000 -2.767 -2.748) 3.900 3.500 ( 0.000 4.562 -0.820) 4.635 3.583 ( 0.000 4.429 0.440) 4.451 3.645 ( 0.000 1.944 -3.813) 4.280 3.940 ( -0.000 -2.588 0.673) 2.674 3.976 ( 0.000 0.333 0.391) 0.514 4.325 ( 0.000 1.150 -1.455) 1.855 6.605 ( -0.000 -0.892 -0.031) 0.892 8.994 ( 0.000 0.448 0.987) 1.084 9.132 ( 0.000 1.671 -5.885) 6.118 23.390 ( -0.000 -7.938 11.864) 14.275 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 3.586 10.597 25.400) 27.754 0.814 ( 6.949 20.233 1.206) 21.427 1.276 ( 14.304 16.633 0.892) 21.956 1.368 ( 8.815 9.583 -3.691) 13.533 1.517 ( 6.132 13.769 4.332) 15.683 2.110 ( -0.850 -3.171 -0.108) 3.285 2.173 ( 0.023 0.288 0.847) 0.894 2.829 ( -5.429 -4.575 0.400) 7.111 2.878 ( -4.153 -6.132 2.724) 7.891 3.115 ( -1.798 -8.546 0.177) 8.735 3.325 ( 3.540 -2.167 -1.170) 4.313 3.517 ( -3.551 0.024 -3.072) 4.696 3.580 ( 2.241 0.517 -1.796) 2.918 3.695 ( 0.196 4.702 -1.345) 4.895 3.917 ( 0.731 -1.439 1.638) 2.300 3.973 ( -0.639 -0.129 -0.589) 0.879 4.315 ( -1.442 1.255 -2.105) 2.844 6.588 ( -0.648 -0.977 -0.209) 1.191 8.994 ( -0.718 0.753 0.383) 1.109 9.140 ( 1.223 -0.072 -2.329) 2.632 23.312 ( -3.669 -6.244 6.158) 9.507 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 4.677 7.977 21.338) 23.256 1.131 ( 7.591 16.717 -3.706) 18.730 1.533 ( 6.525 3.098 2.512) 7.647 1.599 ( 6.197 6.288 -2.573) 9.195 1.753 ( 3.125 3.121 5.573) 7.111 2.219 ( 4.038 4.897 -2.724) 6.907 2.276 ( 14.774 13.111 0.105) 19.753 2.682 ( -6.499 -2.202 -1.394) 7.002 2.734 ( -5.545 -5.695 1.659) 8.120 2.991 ( -1.827 -10.067 1.189) 10.301 3.318 ( -5.219 2.503 3.920) 6.991 3.428 ( -2.947 -2.841 -5.437) 6.806 3.589 ( 2.557 -5.095 -2.062) 6.063 3.723 ( 0.383 2.089 -0.283) 2.143 3.944 ( 0.112 -0.582 -2.787) 2.849 3.968 ( 1.810 0.789 1.945) 2.771 4.284 ( -2.337 0.659 -1.486) 2.847 6.564 ( -0.848 -0.726 -0.350) 1.170 8.990 ( -0.584 0.710 -0.068) 0.922 9.149 ( 0.779 -0.667 -0.615) 1.196 23.195 ( -4.567 -5.172 3.270) 7.635 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 2.681 4.848 15.044) 16.032 1.383 ( 7.243 8.820 -4.766) 12.368 1.609 ( 0.046 3.541 3.499) 4.978 1.688 ( 1.052 -1.764 -1.210) 2.384 1.861 ( 0.373 9.996 5.342) 11.340 2.353 ( 7.489 0.885 -4.646) 8.857 2.563 ( -4.141 0.978 -3.663) 5.614 2.605 ( -2.415 -1.655 -1.421) 3.254 2.721 ( 14.453 8.868 3.222) 17.260 2.865 ( -0.456 -8.391 1.089) 8.474 3.244 ( -7.536 2.900 4.645) 9.315 3.312 ( -5.801 -0.191 -1.534) 6.004 3.577 ( 3.565 -6.347 -2.669) 7.754 3.756 ( 2.675 -1.122 -0.402) 2.928 3.919 ( 0.628 -1.283 -4.862) 5.068 4.002 ( -0.661 1.425 1.052) 1.890 4.237 ( -3.024 -0.277 1.036) 3.209 6.543 ( -0.667 -0.320 -0.256) 0.783 8.988 ( -0.433 0.593 0.022) 0.734 9.150 ( 0.447 -0.780 -0.296) 0.947 23.083 ( -3.715 -3.672 1.688) 5.489 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.953 1.259 7.699) 7.859 1.524 ( 5.155 -0.033 0.499) 5.180 1.601 ( -2.165 -1.547 -3.456) 4.362 1.747 ( 1.374 10.880 -1.256) 11.038 1.911 ( -8.215 6.434 6.050) 12.061 2.412 ( 1.290 1.470 -2.875) 3.477 2.517 ( 1.169 -3.636 -0.824) 3.907 2.642 ( 3.532 5.422 -3.797) 7.503 2.734 ( 0.371 -9.007 2.379) 9.324 3.007 ( 4.777 0.391 0.289) 4.802 3.155 ( -3.446 -2.336 2.558) 4.886 3.271 ( -4.170 9.971 1.260) 10.881 3.554 ( 2.850 -6.743 -1.680) 7.511 3.779 ( 2.646 -3.501 -0.889) 4.478 3.921 ( 2.498 0.988 -6.417) 6.956 3.991 ( -2.086 1.262 0.957) 2.619 4.186 ( -2.657 -0.677 3.782) 4.672 6.533 ( -0.273 0.050 0.040) 0.280 8.988 ( -0.321 0.526 0.438) 0.756 9.148 ( 0.378 -0.711 -0.581) 0.992 23.012 ( -1.356 -1.752 0.676) 2.316 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -6.070 -0.993 0.329) 6.159 1.520 ( -0.620 -3.712 -0.138) 3.766 1.624 ( 3.956 0.474 -0.125) 3.987 1.770 ( -12.780 2.265 3.061) 13.335 1.848 ( -3.363 10.879 -4.553) 12.263 2.437 ( 0.383 0.569 1.336) 1.502 2.516 ( 2.731 -2.699 -0.912) 3.947 2.692 ( -1.663 -3.361 4.353) 5.745 2.720 ( 4.268 -0.790 0.128) 4.343 2.987 ( -3.497 -3.806 -2.864) 5.909 3.131 ( 1.216 0.974 -1.540) 2.191 3.264 ( -6.445 8.283 0.190) 10.497 3.568 ( 5.447 -5.477 0.513) 7.742 3.777 ( 2.205 -4.109 -1.125) 4.797 3.960 ( 1.865 1.905 -4.735) 5.434 3.969 ( -1.639 0.061 1.806) 2.440 4.184 ( 0.607 1.469 3.671) 4.000 6.535 ( 0.208 0.276 0.347) 0.490 8.990 ( -0.278 0.506 0.880) 1.052 9.146 ( 0.482 -0.592 -0.939) 1.210 23.008 ( 1.705 0.035 -0.056) 1.706 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -10.240 -2.009 -5.083) 11.607 1.451 ( -9.628 -1.777 6.548) 11.778 1.574 ( -5.241 -0.217 -2.744) 5.920 1.689 ( 2.152 -1.180 -1.617) 2.939 1.800 ( -8.880 5.951 -4.322) 11.531 2.402 ( -3.823 -7.010 3.231) 8.613 2.579 ( 5.066 1.910 -0.697) 5.459 2.635 ( -2.169 2.328 2.967) 4.351 2.688 ( -14.097 -7.693 -1.805) 16.161 2.857 ( 5.657 -2.287 -0.072) 6.102 3.191 ( 0.605 8.567 -3.980) 9.465 3.332 ( 4.634 5.574 1.921) 7.499 3.593 ( 3.951 -6.707 -0.094) 7.785 3.764 ( 0.424 -2.872 0.741) 2.996 3.957 ( -0.117 -0.357 1.837) 1.875 3.975 ( -0.187 0.790 -3.735) 3.822 4.246 ( 1.983 2.225 2.732) 4.043 6.548 ( 0.696 0.344 0.459) 0.901 8.994 ( -0.322 0.458 1.035) 1.177 9.146 ( 0.595 -0.476 -0.998) 1.256 23.068 ( 4.374 1.095 -0.632) 4.553 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -13.033 -2.224 -5.657) 14.380 1.179 ( -20.018 0.541 3.933) 20.407 1.499 ( -4.876 -3.286 -3.254) 6.720 1.640 ( -5.887 -1.497 3.506) 7.013 1.685 ( -6.609 -0.891 -5.291) 8.513 2.211 ( -13.039 1.398 -3.217) 13.502 2.302 ( -12.328 -8.152 3.403) 15.166 2.702 ( 4.932 2.515 1.910) 5.857 2.720 ( 7.206 1.665 -0.538) 7.416 2.979 ( 8.766 -1.901 -0.964) 9.021 3.277 ( 1.015 7.066 -2.723) 7.640 3.487 ( 5.131 2.051 4.238) 6.964 3.582 ( 2.887 -4.665 -2.716) 6.122 3.741 ( -1.799 -0.372 2.186) 2.855 3.939 ( -2.016 -0.969 -2.582) 3.416 3.967 ( 0.625 -0.060 0.798) 1.015 4.303 ( 1.160 1.228 1.872) 2.522 6.569 ( 1.066 0.259 0.313) 1.141 8.995 ( -0.383 0.298 0.720) 0.869 9.149 ( 0.587 -0.306 -0.554) 0.863 23.169 ( 5.665 1.072 -0.934) 5.841 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -14.574 -0.000 0.000) 14.574 0.810 ( -22.232 -0.000 0.000) 22.232 1.272 ( -22.288 -0.000 0.000) 22.288 1.396 ( -15.474 -0.000 0.000) 15.474 1.485 ( -11.331 -0.000 0.000) 11.331 2.111 ( 2.900 0.000 -0.000) 2.900 2.167 ( -2.325 -0.000 0.000) 2.325 2.827 ( 6.715 0.000 -0.000) 6.715 2.861 ( 7.164 0.000 -0.000) 7.164 3.114 ( 8.129 0.000 -0.000) 8.129 3.331 ( 1.031 0.000 -0.000) 1.031 3.544 ( 1.533 0.000 -0.000) 1.533 3.583 ( -2.263 -0.000 0.000) 2.263 3.708 ( -2.930 -0.000 0.000) 2.930 3.905 ( 0.863 0.000 -0.000) 0.863 3.977 ( 0.168 0.000 -0.000) 0.168 4.324 ( 0.119 0.000 -0.000) 0.119 6.591 ( 1.117 0.000 -0.000) 1.117 8.992 ( -0.344 -0.000 0.000) 0.344 9.156 ( 0.439 0.000 -0.000) 0.439 23.271 ( 5.088 0.000 -0.000) 5.088 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 10.506 26.793) 28.779 0.959 ( 0.000 19.924 3.923) 20.307 1.335 ( 0.000 7.244 -4.055) 8.301 1.381 ( 0.000 20.657 -3.311) 20.920 1.634 ( 0.000 14.227 5.010) 15.084 2.039 ( -0.000 -4.584 -0.915) 4.675 2.231 ( 0.000 7.105 -0.176) 7.107 2.829 ( -0.000 -7.776 1.767) 7.974 2.847 ( -0.000 -6.682 3.410) 7.502 3.086 ( -0.000 -6.576 -2.290) 6.963 3.200 ( -0.000 -3.210 -0.538) 3.254 3.516 ( -0.000 -2.055 -4.261) 4.731 3.643 ( 0.000 0.658 -2.707) 2.786 3.669 ( 0.000 3.677 -1.126) 3.845 3.903 ( -0.000 -1.766 1.233) 2.153 3.989 ( 0.000 0.464 1.051) 1.149 4.334 ( 0.000 1.130 -2.399) 2.652 6.583 ( -0.000 -1.138 0.066) 1.140 9.016 ( 0.000 0.672 1.548) 1.688 9.115 ( -0.000 0.099 -3.131) 3.132 23.294 ( -0.000 -7.676 5.586) 9.493 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.426 9.554 21.573) 23.598 1.209 ( 3.264 16.704 -1.707) 17.105 1.462 ( 7.072 7.233 1.305) 10.199 1.567 ( 3.912 6.789 -0.739) 7.870 1.768 ( 1.110 3.445 5.750) 6.794 2.110 ( 7.190 7.242 -4.432) 11.126 2.347 ( 1.485 16.592 -0.047) 16.658 2.724 ( -3.080 -7.552 0.556) 8.175 2.752 ( -3.586 -6.894 2.002) 8.025 2.960 ( -3.602 -6.172 -0.271) 7.151 3.266 ( 7.523 -2.507 0.802) 7.970 3.460 ( -1.265 -4.745 -4.967) 6.985 3.537 ( -5.680 -0.078 -1.937) 6.002 3.741 ( 0.897 -0.106 -1.477) 1.731 3.920 ( 3.143 -0.150 0.739) 3.232 3.971 ( -2.460 0.484 0.645) 2.589 4.321 ( -1.434 0.795 -2.084) 2.652 6.567 ( -0.490 -0.849 0.047) 0.981 9.016 ( -1.084 0.852 0.844) 1.617 9.117 ( 1.269 -0.660 -1.671) 2.199 23.212 ( -2.552 -6.792 3.737) 8.161 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.248 5.860 12.037) 13.390 1.373 ( 2.790 7.698 -1.561) 8.336 1.635 ( 1.931 1.222 0.091) 2.287 1.689 ( 2.859 8.178 7.906) 11.728 1.900 ( 7.733 7.554 2.406) 11.075 2.272 ( 3.714 6.814 -3.375) 8.463 2.571 ( -3.514 -7.234 -0.981) 8.102 2.623 ( 1.997 4.555 -2.449) 5.544 2.651 ( 4.055 6.292 2.144) 7.787 2.844 ( -3.567 -3.867 -0.139) 5.262 3.337 ( -4.282 -3.269 -4.506) 7.024 3.382 ( 4.878 -0.179 3.778) 6.173 3.443 ( -2.025 -3.974 -2.415) 5.072 3.710 ( -0.197 -3.786 -0.783) 3.872 3.913 ( -2.592 0.740 -2.794) 3.883 3.997 ( 2.566 -0.150 1.875) 3.181 4.288 ( -2.308 0.350 -0.800) 2.468 6.551 ( -0.603 -0.359 0.031) 0.702 9.009 ( -0.935 0.856 0.456) 1.347 9.125 ( 1.028 -1.056 -0.871) 1.712 23.108 ( -3.213 -5.027 2.186) 6.354 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -0.334 1.965 4.002) 4.471 1.469 ( 2.356 0.523 5.015) 5.566 1.631 ( -2.636 1.273 -0.997) 3.092 1.850 ( 1.322 12.503 1.970) 12.726 2.122 ( 0.355 10.891 4.438) 11.766 2.354 ( 3.281 0.613 -0.585) 3.389 2.439 ( -0.257 -6.871 -3.060) 7.526 2.584 ( -0.362 -2.699 0.183) 2.729 2.770 ( -0.883 2.060 -2.645) 3.467 2.896 ( 5.725 4.058 0.030) 7.018 3.220 ( -4.731 -2.309 1.101) 5.378 3.372 ( 1.219 -3.512 -3.091) 4.835 3.465 ( 0.684 2.750 1.960) 3.445 3.676 ( 2.575 -6.053 -0.836) 6.630 3.879 ( -0.211 1.285 -4.575) 4.757 4.020 ( 0.039 -1.009 1.640) 1.926 4.244 ( -2.736 0.059 1.265) 3.015 6.540 ( -0.429 0.041 0.128) 0.449 9.006 ( -0.639 0.797 0.683) 1.229 9.125 ( 0.729 -1.073 -0.922) 1.592 23.024 ( -2.167 -2.921 1.092) 3.798 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -3.499 0.158 2.702) 4.424 1.502 ( 0.323 -2.465 4.285) 4.954 1.590 ( -1.571 2.194 -3.906) 4.747 1.987 ( -2.283 11.806 -1.703) 12.145 2.084 ( -11.733 6.179 3.921) 13.828 2.404 ( 3.795 -5.869 -2.362) 7.378 2.453 ( 1.099 3.377 -2.098) 4.125 2.529 ( 3.086 -7.152 3.879) 8.702 2.838 ( 0.560 7.755 -1.792) 7.979 2.942 ( 1.124 -4.036 1.408) 4.420 3.125 ( -2.739 -0.757 0.137) 2.845 3.396 ( 6.055 -6.377 -0.964) 8.846 3.474 ( -5.565 6.831 0.423) 8.821 3.663 ( 3.404 -5.432 -2.143) 6.759 3.908 ( 3.290 1.396 -4.093) 5.434 3.999 ( -1.284 -1.568 1.782) 2.698 4.217 ( -1.236 0.906 2.523) 2.952 6.538 ( -0.094 0.211 0.239) 0.332 9.007 ( -0.455 0.708 0.957) 1.275 9.123 ( 0.668 -0.881 -1.084) 1.548 22.987 ( 0.094 -1.054 0.368) 1.120 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -9.427 -0.370 0.091) 9.435 1.482 ( -0.775 -0.758 1.589) 1.924 1.613 ( 3.525 -0.383 -2.183) 4.164 1.846 ( -15.906 2.428 1.512) 16.161 2.030 ( -9.728 7.801 -2.194) 12.662 2.373 ( 0.934 -6.104 0.764) 6.222 2.479 ( 4.847 0.212 -1.042) 4.963 2.596 ( 4.415 -2.666 2.180) 5.600 2.829 ( -5.896 3.415 -4.562) 8.200 2.883 ( -4.880 -3.618 5.144) 7.960 3.193 ( 5.679 6.170 -0.472) 8.399 3.409 ( -2.347 1.278 0.207) 2.680 3.425 ( 1.583 -4.525 -1.474) 5.015 3.687 ( 4.403 -2.823 -0.600) 5.265 3.959 ( 1.857 0.888 -2.512) 3.247 3.969 ( -0.999 -1.001 1.502) 2.063 4.241 ( 1.438 1.234 1.675) 2.529 6.543 ( 0.329 0.170 0.215) 0.428 9.009 ( -0.410 0.450 0.756) 0.971 9.125 ( 0.740 -0.505 -0.793) 1.197 23.008 ( 2.734 0.020 -0.036) 2.734 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -12.457 -0.000 0.000) 12.457 1.489 ( 1.198 0.000 -0.000) 1.198 1.545 ( -18.418 -0.000 0.000) 18.418 1.664 ( 1.281 0.000 -0.000) 1.281 1.852 ( -11.995 -0.000 0.000) 11.995 2.326 ( -3.795 -0.000 0.000) 3.795 2.590 ( 2.455 0.000 -0.000) 2.455 2.613 ( -13.564 -0.000 0.000) 13.564 2.646 ( 3.007 0.000 -0.000) 3.007 2.857 ( 3.254 0.000 -0.000) 3.254 3.306 ( 0.234 0.000 -0.000) 0.234 3.431 ( 5.929 0.000 -0.000) 5.929 3.446 ( 4.181 0.000 -0.000) 4.181 3.734 ( 2.098 0.000 -0.000) 2.098 3.959 ( 0.131 0.000 -0.000) 0.131 3.965 ( -1.066 -0.000 0.000) 1.066 4.285 ( 1.939 0.000 -0.000) 1.939 6.554 ( 0.766 0.000 -0.000) 0.766 9.006 ( -0.421 -0.000 0.000) 0.421 9.134 ( 0.756 0.000 -0.000) 0.756 23.077 ( 4.811 0.000 -0.000) 4.811 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 7.704 17.239) 18.882 1.323 ( 0.000 12.712 -4.403) 13.453 1.489 ( 0.000 10.812 3.349) 11.318 1.585 ( 0.000 2.671 1.516) 3.071 1.787 ( -0.000 -2.326 7.910) 8.245 2.162 ( 0.000 17.379 -5.399) 18.199 2.501 ( 0.000 16.668 -1.998) 16.787 2.673 ( -0.000 -7.126 0.300) 7.132 2.701 ( -0.000 -9.085 -0.301) 9.090 2.968 ( -0.000 -4.172 1.804) 4.546 3.138 ( -0.000 -4.053 2.254) 4.637 3.409 ( -0.000 -4.111 -2.125) 4.628 3.610 ( -0.000 -1.424 -5.016) 5.214 3.706 ( 0.000 1.469 -2.665) 3.044 3.868 ( -0.000 -2.619 0.891) 2.766 4.013 ( 0.000 0.744 1.592) 1.758 4.331 ( 0.000 0.296 -2.328) 2.346 6.564 ( -0.000 -0.695 0.263) 0.743 9.042 ( 0.000 0.609 1.490) 1.609 9.089 ( -0.000 -0.561 -2.143) 2.215 23.177 ( -0.000 -6.696 3.100) 7.378 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -2.380 5.146 3.262) 6.541 1.401 ( 0.937 4.676 -0.040) 4.769 1.635 ( 2.772 2.664 4.538) 5.948 1.725 ( 7.595 11.845 7.548) 15.967 1.828 ( 3.685 0.096 5.747) 6.828 2.336 ( 0.717 15.610 -3.703) 16.059 2.531 ( -2.673 -8.638 -1.666) 9.194 2.625 ( 0.429 -4.841 -2.243) 5.353 2.691 ( 0.685 10.520 -1.231) 10.614 2.879 ( -3.352 -0.101 1.414) 3.639 3.209 ( 8.064 -5.942 2.923) 10.435 3.351 ( -1.631 -0.967 -1.991) 2.749 3.514 ( -5.099 -1.011 -3.167) 6.087 3.674 ( -1.957 -3.946 -2.018) 4.845 3.904 ( 4.447 -1.218 -0.667) 4.659 4.000 ( -2.508 0.991 1.641) 3.157 4.314 ( -1.005 -0.022 -1.668) 1.948 6.557 ( -0.335 -0.323 0.266) 0.536 9.038 ( -1.118 0.612 0.593) 1.406 9.090 ( 1.174 -0.810 -1.020) 1.754 23.108 ( -1.735 -5.156 2.051) 5.814 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.328 0.484 -2.914) 3.239 1.473 ( 1.404 2.262 5.265) 5.900 1.716 ( -1.828 3.798 5.867) 7.224 1.908 ( 5.161 4.464 2.014) 7.114 2.072 ( 12.103 9.157 2.885) 15.449 2.388 ( -2.790 -4.589 -1.985) 5.725 2.433 ( -4.348 3.812 3.044) 6.535 2.588 ( 0.833 0.786 -3.477) 3.661 2.694 ( -0.017 -4.819 -0.985) 4.919 2.955 ( 1.046 10.733 -2.518) 11.074 3.209 ( 1.386 -5.972 0.198) 6.134 3.348 ( -3.625 -0.583 -3.212) 4.879 3.459 ( 3.354 1.087 2.858) 4.538 3.580 ( -0.646 -6.569 -1.507) 6.770 3.925 ( -2.196 2.048 -2.571) 3.952 3.989 ( 1.162 -2.040 2.422) 3.373 4.286 ( -1.631 0.055 -0.512) 1.710 6.549 ( -0.416 -0.006 0.203) 0.463 9.029 ( -0.801 0.669 0.568) 1.189 9.096 ( 0.878 -0.924 -0.819) 1.516 23.036 ( -2.116 -3.023 1.081) 3.845 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.754 -0.428 -1.448) 1.688 1.522 ( -0.350 0.855 5.304) 5.384 1.674 ( -5.943 1.220 -0.455) 6.084 2.075 ( 5.481 7.374 -0.744) 9.218 2.283 ( -0.520 -0.375 -1.975) 2.076 2.324 ( -3.659 -4.430 3.506) 6.731 2.389 ( 3.572 6.964 2.751) 8.296 2.561 ( -5.763 0.450 -0.315) 5.789 2.700 ( 8.205 -5.723 -3.614) 10.636 3.028 ( -1.636 8.664 0.773) 8.851 3.204 ( -6.834 -1.193 -0.655) 6.969 3.233 ( 4.522 -5.858 -0.280) 7.406 3.504 ( 2.420 -2.399 -2.513) 4.234 3.597 ( 3.553 0.641 1.756) 4.014 3.888 ( -2.058 1.681 -2.041) 3.351 3.992 ( 0.625 -2.166 1.316) 2.610 4.257 ( -1.719 0.316 0.442) 1.803 6.544 ( -0.294 0.092 0.128) 0.334 9.026 ( -0.568 0.522 0.624) 0.992 9.099 ( 0.733 -0.659 -0.730) 1.227 22.987 ( -1.184 -1.099 0.375) 1.658 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -2.845 -0.000 0.000) 2.845 1.513 ( -2.104 -0.000 0.000) 2.104 1.586 ( -2.393 -0.000 0.000) 2.393 2.116 ( -11.621 -0.000 0.000) 11.621 2.233 ( -5.125 -0.000 0.000) 5.125 2.260 ( 5.198 0.000 -0.000) 5.198 2.450 ( -3.416 -0.000 0.000) 3.416 2.519 ( 4.436 0.000 -0.000) 4.436 2.806 ( 6.368 0.000 -0.000) 6.368 3.017 ( -8.575 -0.000 0.000) 8.575 3.143 ( 4.016 0.000 -0.000) 4.016 3.271 ( 4.379 0.000 -0.000) 4.379 3.570 ( 5.989 0.000 -0.000) 5.989 3.575 ( -6.671 -0.000 0.000) 6.671 3.907 ( 3.240 0.000 -0.000) 3.240 3.982 ( -0.658 -0.000 0.000) 0.658 4.240 ( -0.369 -0.000 0.000) 0.369 6.542 ( -0.030 -0.000 0.000) 0.030 9.021 ( -0.477 -0.000 0.000) 0.477 9.107 ( 0.754 0.000 -0.000) 0.754 22.977 ( 0.651 0.000 -0.000) 0.651 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.000 4.068 -5.183) 6.589 1.448 ( 0.000 3.925 4.062) 5.649 1.585 ( -0.000 -2.854 1.654) 3.298 1.803 ( 0.000 13.262 5.821) 14.483 1.850 ( 0.000 0.706 11.078) 11.100 2.482 ( -0.000 -10.290 -3.285) 10.801 2.488 ( 0.000 13.052 -2.081) 13.216 2.519 ( -0.000 -1.255 -2.461) 2.762 2.800 ( 0.000 10.359 -5.522) 11.739 2.934 ( -0.000 -1.513 2.931) 3.299 3.062 ( -0.000 -5.538 5.361) 7.708 3.356 ( -0.000 -0.547 0.720) 0.904 3.511 ( -0.000 -3.739 -4.967) 6.217 3.699 ( -0.000 0.118 -2.238) 2.241 3.818 ( -0.000 -2.366 0.355) 2.393 4.039 ( 0.000 0.585 1.102) 1.247 4.313 ( -0.000 -0.372 -1.441) 1.488 6.558 ( -0.000 -0.173 0.293) 0.341 9.061 ( 0.000 0.345 0.892) 0.956 9.063 ( -0.000 -0.562 -1.215) 1.339 23.083 ( -0.000 -3.923 1.432) 4.176 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -4.431 -0.001 -2.514) 5.094 1.500 ( 0.492 2.758 2.577) 3.807 1.690 ( 10.189 0.392 0.263) 10.200 1.874 ( -1.647 -0.197 5.125) 5.387 2.022 ( 7.628 10.316 4.540) 13.610 2.349 ( -1.210 -7.428 -2.379) 7.893 2.505 ( 1.395 -3.086 -0.380) 3.408 2.599 ( -2.741 8.949 -1.603) 9.496 2.738 ( -6.504 -0.478 -0.894) 6.583 2.999 ( 3.123 7.525 -4.202) 9.167 3.098 ( 5.098 -6.878 5.320) 10.080 3.367 ( 1.081 2.118 -0.106) 2.381 3.437 ( -1.863 -3.565 -2.116) 4.545 3.602 ( -6.546 -1.524 -0.371) 6.731 3.875 ( 5.147 -0.768 -0.553) 5.233 4.024 ( -2.420 0.359 0.692) 2.543 4.301 ( -0.547 -0.207 -0.650) 0.875 6.556 ( -0.252 -0.026 0.162) 0.301 9.048 ( -0.573 0.148 -0.004) 0.592 9.074 ( 0.610 -0.301 -0.158) 0.698 23.044 ( -1.275 -1.915 0.659) 2.393 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -1.263 -0.000 0.000) 1.263 1.534 ( 0.843 0.000 -0.000) 0.843 1.785 ( -4.381 -0.000 0.000) 4.381 1.933 ( 10.965 0.000 -0.000) 10.965 2.249 ( 6.607 0.000 -0.000) 6.607 2.299 ( 1.575 0.000 -0.000) 1.575 2.477 ( -2.542 -0.000 0.000) 2.542 2.560 ( -1.532 -0.000 0.000) 1.532 2.663 ( -3.901 -0.000 0.000) 3.901 3.101 ( -0.151 -0.000 0.000) 0.151 3.114 ( 4.758 0.000 -0.000) 4.758 3.320 ( -6.443 -0.000 0.000) 6.443 3.487 ( 7.704 0.000 -0.000) 7.704 3.489 ( -3.758 -0.000 0.000) 3.758 3.946 ( 3.182 0.000 -0.000) 3.182 3.966 ( -4.303 -0.000 0.000) 4.303 4.284 ( -1.144 -0.000 0.000) 1.144 6.550 ( -0.352 -0.000 0.000) 0.352 9.040 ( -0.539 -0.000 0.000) 0.539 9.081 ( 0.631 0.000 -0.000) 0.631 23.008 ( -1.701 -0.000 0.000) 1.701 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 -0.000) 0.000 1.540 ( -0.000 -0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.306 ( -0.000 -0.000 -0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 -0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 -0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 9.052 ( 0.000 0.000 0.000) 0.000 9.068 ( 0.000 0.000 0.000) 0.000 23.047 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( -0.000 -0.000 12.975) 12.975 0.152 ( 0.000 -0.000 12.975) 12.975 0.518 ( 0.000 -0.000 43.738) 43.738 1.172 ( -0.000 0.000 -2.432) 2.432 1.172 ( 0.000 0.000 -2.432) 2.432 2.276 ( -0.000 0.000 -0.028) 0.028 2.528 ( -0.000 0.000 -1.277) 1.277 2.983 ( 0.000 -0.000 0.839) 0.839 2.983 ( 0.000 -0.000 0.839) 0.839 3.313 ( 0.000 0.000 -0.779) 0.779 3.313 ( 0.000 0.000 -0.779) 0.779 3.447 ( 0.000 -0.000 1.428) 1.428 3.522 ( 0.000 -0.000 0.315) 0.315 3.522 ( 0.000 -0.000 0.315) 0.315 3.970 ( -0.000 0.000 -0.041) 0.041 3.970 ( 0.000 0.000 -0.041) 0.041 4.266 ( -0.000 0.000 -9.600) 9.600 6.630 ( 0.000 -0.000 2.473) 2.473 8.988 ( -0.000 -0.000 0.565) 0.565 8.988 ( 0.000 -0.000 0.565) 0.565 23.744 ( -0.000 0.000 -0.326) 0.326 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 16.446 9.495 2.280) 19.127 0.636 ( 10.091 5.826 24.606) 27.225 0.919 ( 24.862 14.354 16.068) 32.899 1.247 ( 6.268 3.619 -1.617) 7.416 1.290 ( 10.421 6.017 -1.957) 12.191 2.190 ( -6.424 -3.709 1.137) 7.504 2.260 ( -6.761 -3.903 6.651) 10.256 2.902 ( -5.555 -3.207 -0.346) 6.424 2.985 ( -5.155 -2.976 2.554) 6.477 3.292 ( -3.115 -1.799 1.643) 3.955 3.324 ( 0.511 0.295 -1.748) 1.844 3.523 ( 4.099 2.367 -0.399) 4.750 3.527 ( 0.152 0.088 -4.949) 4.953 3.564 ( 3.575 2.064 -1.045) 4.258 3.956 ( -1.625 -0.938 -0.542) 1.953 3.969 ( 0.081 0.047 -0.125) 0.156 4.268 ( 1.365 0.788 -7.144) 7.316 6.609 ( -1.436 -0.829 1.458) 2.208 8.984 ( -0.182 -0.105 0.273) 0.345 9.106 ( 3.844 2.219 -4.284) 6.169 23.485 ( -10.600 -6.120 11.235) 16.614 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 15.454 8.923 -1.349) 17.896 0.924 ( 6.728 3.885 26.555) 27.668 1.441 ( 9.785 5.649 0.373) 11.304 1.443 ( 12.759 7.366 -2.431) 14.932 1.654 ( 16.630 9.601 7.546) 20.632 2.078 ( 0.260 0.150 0.891) 0.940 2.212 ( 1.953 1.127 -1.885) 2.939 2.739 ( -7.624 -4.402 -1.052) 8.866 2.842 ( -7.140 -4.122 2.675) 8.667 3.199 ( -5.207 -3.006 2.637) 6.565 3.282 ( -3.759 -2.170 2.436) 4.978 3.456 ( -2.281 -1.317 -7.078) 7.552 3.628 ( 1.939 1.119 -0.150) 2.244 3.651 ( 3.979 2.297 -2.059) 5.035 3.931 ( 0.673 0.389 -2.326) 2.453 3.971 ( 0.011 0.007 0.403) 0.403 4.263 ( 0.000 0.000 -3.518) 3.518 6.579 ( -1.326 -0.766 0.296) 1.559 8.982 ( -0.085 -0.049 0.213) 0.235 9.147 ( 1.097 0.634 -1.630) 2.065 23.314 ( -7.480 -4.318 5.741) 10.371 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 4.433 2.560 21.261) 21.869 1.162 ( 13.379 7.724 -3.497) 15.840 1.599 ( 1.825 1.054 1.071) 2.364 1.681 ( 9.182 5.301 2.977) 11.012 1.766 ( -3.302 -1.906 2.132) 4.368 2.263 ( 9.383 5.417 -6.465) 12.617 2.486 ( 20.394 11.775 1.713) 23.612 2.551 ( -7.340 -4.238 -1.944) 8.695 2.690 ( -5.752 -3.321 1.346) 6.777 3.075 ( -6.005 -3.467 2.843) 7.494 3.184 ( -4.998 -2.885 3.014) 6.510 3.358 ( -4.355 -2.514 -2.314) 5.535 3.639 ( 0.277 0.160 -2.051) 2.076 3.728 ( 3.255 1.879 -2.898) 4.746 3.937 ( 0.032 0.019 -5.252) 5.252 3.971 ( -0.324 -0.187 1.373) 1.423 4.248 ( -0.727 -0.420 0.546) 1.002 6.552 ( -0.970 -0.560 -0.030) 1.121 8.982 ( -0.022 -0.013 0.439) 0.440 9.156 ( 0.201 0.116 -0.943) 0.972 23.168 ( -6.118 -3.532 2.944) 7.654 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.301 0.174 15.667) 15.671 1.434 ( 10.824 6.249 -4.938) 13.439 1.606 ( -0.907 -0.524 3.198) 3.365 1.677 ( -3.227 -1.863 -2.924) 4.737 1.849 ( 2.232 1.289 6.074) 6.598 2.408 ( -2.946 -1.701 -3.434) 4.834 2.475 ( 9.979 5.761 -5.492) 12.764 2.574 ( -3.205 -1.850 -0.743) 3.775 2.932 ( 12.732 7.351 0.506) 14.710 2.948 ( -5.239 -3.025 2.541) 6.561 3.095 ( -2.166 -1.251 3.292) 4.134 3.248 ( -4.567 -2.637 2.120) 5.684 3.633 ( -0.454 -0.262 -2.019) 2.086 3.781 ( 2.282 1.317 -3.364) 4.273 3.895 ( -0.176 -0.102 -9.200) 9.203 3.967 ( -0.635 -0.367 2.298) 2.412 4.228 ( -1.854 -1.071 4.517) 4.999 6.535 ( -0.426 -0.246 0.139) 0.512 8.984 ( 0.020 0.012 0.893) 0.893 9.153 ( -0.055 -0.032 -1.172) 1.173 23.058 ( -3.706 -2.140 1.452) 4.519 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -5.749 -3.319 8.828) 11.046 1.577 ( -1.144 -0.661 -0.067) 1.323 1.621 ( 6.200 3.579 -6.021) 9.354 1.651 ( 1.367 0.789 -1.301) 2.046 1.802 ( -7.511 -4.336 6.484) 10.829 2.406 ( 2.844 1.642 -1.502) 3.611 2.532 ( 0.065 0.037 -1.374) 1.376 2.653 ( 4.504 2.600 1.336) 5.370 2.869 ( -1.590 -0.918 1.161) 2.173 2.978 ( -1.804 -1.041 -2.422) 3.194 3.135 ( -2.710 -1.565 -0.821) 3.235 3.187 ( -0.962 -0.556 3.484) 3.657 3.623 ( 1.439 0.831 -0.951) 1.914 3.809 ( 1.037 0.599 -3.154) 3.374 3.895 ( 2.905 1.677 -9.122) 9.720 3.961 ( -0.626 -0.362 2.672) 2.768 4.206 ( -1.324 -0.765 6.357) 6.538 6.533 ( 0.108 0.063 0.452) 0.469 8.990 ( 0.021 0.012 1.388) 1.388 9.147 ( 0.045 0.026 -1.612) 1.613 23.011 ( -0.463 -0.267 0.610) 0.811 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -9.394 -5.424 3.486) 11.394 1.573 ( -11.769 -6.795 6.684) 15.144 1.585 ( 1.523 0.879 1.642) 2.406 1.677 ( -0.996 -0.575 -8.075) 8.156 1.685 ( 1.553 0.897 -2.437) 3.026 2.496 ( 4.411 2.547 3.104) 5.965 2.558 ( 0.840 0.485 -1.221) 1.559 2.619 ( -6.751 -3.898 3.571) 8.575 2.875 ( -13.718 -7.920 -2.276) 16.003 2.893 ( 3.424 1.977 -1.570) 4.254 3.014 ( 2.896 1.672 -3.550) 4.877 3.249 ( 5.041 2.910 2.793) 6.456 3.667 ( 1.224 0.706 0.090) 1.416 3.802 ( -0.787 -0.454 -2.110) 2.297 3.929 ( 2.165 1.250 -7.113) 7.539 3.961 ( -0.107 -0.062 2.195) 2.198 4.232 ( 1.428 0.825 5.769) 6.000 6.543 ( 0.548 0.316 0.559) 0.844 8.995 ( -0.060 -0.035 1.698) 1.699 9.143 ( 0.268 0.155 -1.881) 1.906 23.040 ( 2.632 1.519 0.169) 3.044 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -11.355 -6.556 4.921) 14.005 1.275 ( -15.093 -8.714 5.543) 18.288 1.562 ( -5.840 -3.372 -6.435) 9.322 1.649 ( 2.157 1.246 3.089) 3.969 1.679 ( -1.796 -1.037 -4.318) 4.790 2.294 ( -15.898 -9.178 -4.415) 18.880 2.491 ( -15.415 -8.900 2.241) 17.940 2.638 ( 6.085 3.513 4.573) 8.383 2.674 ( 5.241 3.026 -0.043) 6.052 2.996 ( 5.678 3.278 -3.287) 7.334 3.113 ( 4.897 2.827 -1.478) 5.845 3.414 ( 7.311 4.221 1.766) 8.625 3.672 ( -0.772 -0.445 0.256) 0.927 3.755 ( -2.599 -1.501 -0.909) 3.136 3.932 ( 0.140 0.081 -5.211) 5.214 3.971 ( 0.202 0.117 1.436) 1.455 4.294 ( 1.616 0.933 4.300) 4.687 6.562 ( 0.869 0.502 0.313) 1.051 8.999 ( -0.214 -0.123 1.696) 1.714 9.144 ( 0.435 0.251 -1.883) 1.949 23.129 ( 4.558 2.631 0.253) 5.269 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -12.182 -7.033 13.752) 19.672 0.908 ( -17.498 -10.103 4.555) 20.713 1.384 ( -6.868 -3.965 -4.057) 8.908 1.449 ( -20.241 -11.686 -7.111) 24.430 1.574 ( -10.125 -5.846 4.945) 12.694 2.052 ( 1.737 1.003 -1.269) 2.374 2.233 ( -6.507 -3.757 -0.084) 7.515 2.803 ( 6.120 3.533 3.914) 8.078 2.814 ( 6.240 3.603 0.668) 7.237 3.121 ( 5.829 3.365 -3.498) 7.585 3.214 ( 4.013 2.317 -2.014) 5.052 3.557 ( 2.681 1.548 -2.289) 3.850 3.645 ( -0.781 -0.451 2.447) 2.607 3.676 ( -3.806 -2.198 -0.101) 4.396 3.912 ( 0.086 0.050 -2.580) 2.582 3.978 ( -0.022 -0.012 0.880) 0.880 4.330 ( 0.287 0.166 2.402) 2.425 6.585 ( 0.971 0.561 -0.136) 1.130 8.998 ( -0.354 -0.204 1.414) 1.472 9.148 ( 0.401 0.232 -2.120) 2.170 23.246 ( 4.844 2.797 1.997) 5.940 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 19.707 6.531) 20.761 0.697 ( 0.000 24.292 6.531) 25.155 0.951 ( 0.000 12.855 31.167) 33.714 1.190 ( 0.000 4.758 -4.235) 6.369 1.323 ( 0.000 14.458 -0.397) 14.463 2.196 ( -0.000 -6.813 0.086) 6.813 2.273 ( -0.000 -10.741 6.546) 12.579 2.969 ( -0.000 -3.609 2.533) 4.410 2.977 ( -0.000 -4.386 1.693) 4.702 3.208 ( -0.000 -5.973 -2.055) 6.317 3.259 ( -0.000 -4.074 -0.945) 4.182 3.490 ( 0.000 2.221 -1.364) 2.607 3.585 ( 0.000 3.930 -0.084) 3.930 3.588 ( 0.000 3.856 -4.475) 5.907 3.954 ( -0.000 -1.864 1.344) 2.298 3.980 ( 0.000 0.635 0.317) 0.709 4.251 ( 0.000 4.847 -11.142) 12.151 6.617 ( -0.000 -2.079 2.340) 3.130 9.007 ( 0.000 0.709 1.158) 1.358 9.068 ( 0.000 3.565 -4.012) 5.367 23.525 ( -0.000 -12.510 9.138) 15.492 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 4.005 19.544 1.215) 19.987 0.991 ( 4.286 9.869 19.573) 22.335 1.316 ( 10.182 8.293 4.508) 13.884 1.331 ( 10.181 12.169 1.887) 15.978 1.572 ( 8.982 16.698 5.086) 19.631 2.109 ( -0.621 -4.141 -0.131) 4.189 2.185 ( -2.454 -2.560 1.251) 3.760 2.838 ( -6.840 -3.828 1.103) 7.915 2.916 ( -4.673 -6.305 3.495) 8.590 3.117 ( -0.000 -9.763 0.172) 9.765 3.300 ( 5.173 -1.517 -3.153) 6.245 3.493 ( -5.037 -0.080 -0.770) 5.096 3.535 ( 2.517 -0.482 -5.522) 6.087 3.688 ( 1.815 5.245 -0.013) 5.550 3.929 ( -1.243 -0.492 -0.104) 1.340 3.970 ( -0.642 -0.047 0.470) 0.797 4.262 ( 0.007 3.255 -7.181) 7.885 6.594 ( -1.064 -1.561 1.316) 2.303 9.000 ( -1.221 0.945 0.675) 1.685 9.112 ( 2.317 0.667 -2.267) 3.309 23.390 ( -5.039 -8.553 6.465) 11.847 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 6.622 13.736 -2.404) 15.437 1.214 ( 3.361 6.458 17.903) 19.327 1.559 ( 8.400 5.799 1.920) 10.386 1.602 ( 5.342 6.482 5.288) 9.926 1.809 ( 1.437 1.795 3.981) 4.597 2.171 ( 3.365 1.690 -4.690) 6.015 2.286 ( 14.891 15.248 0.702) 21.325 2.673 ( -8.104 -2.170 0.083) 8.390 2.755 ( -6.230 -6.414 1.699) 9.101 3.005 ( -0.897 -10.972 1.201) 11.074 3.338 ( 0.001 0.984 -2.944) 3.104 3.388 ( -6.118 0.111 0.680) 6.157 3.541 ( 3.899 -5.502 -5.298) 8.576 3.731 ( -0.682 2.485 1.191) 2.838 3.905 ( -0.816 -0.831 -3.530) 3.717 3.988 ( 1.231 1.166 1.412) 2.206 4.260 ( -0.554 1.565 -2.926) 3.364 6.564 ( -1.082 -0.896 0.514) 1.496 8.994 ( -0.724 0.726 0.765) 1.279 9.137 ( 1.203 -0.408 -1.437) 1.917 23.238 ( -5.544 -6.241 3.751) 9.152 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 5.526 3.654 0.750) 6.667 1.396 ( 3.206 7.612 10.502) 13.361 1.650 ( -1.367 -1.750 1.609) 2.742 1.688 ( -1.236 2.424 4.403) 5.176 1.912 ( 2.051 10.605 3.095) 11.236 2.301 ( 8.175 3.296 -3.926) 9.649 2.518 ( -5.882 1.473 -3.193) 6.853 2.591 ( -2.255 -3.575 -1.201) 4.394 2.752 ( 14.483 8.716 1.606) 16.980 2.880 ( -0.789 -10.330 1.413) 10.456 3.285 ( -5.138 -1.475 1.199) 5.478 3.299 ( -5.516 4.287 0.004) 6.986 3.540 ( 4.184 -5.835 -3.157) 7.843 3.753 ( 1.434 -0.197 -0.281) 1.474 3.853 ( -0.948 -1.528 -5.785) 6.058 4.010 ( -1.076 1.790 0.646) 2.186 4.255 ( -0.667 -0.205 1.340) 1.511 6.544 ( -0.692 -0.320 0.333) 0.832 8.995 ( -0.404 0.569 1.171) 1.363 9.139 ( 0.514 -0.683 -1.532) 1.755 23.105 ( -4.331 -4.231 2.004) 6.378 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.530 -2.513 8.271) 8.660 1.531 ( 0.557 3.308 0.662) 3.419 1.568 ( -0.535 -3.276 -0.244) 3.329 1.734 ( -1.350 10.045 -0.949) 10.180 1.983 ( -7.896 5.730 6.003) 11.455 2.374 ( 1.647 1.855 -3.386) 4.198 2.502 ( 1.927 -3.952 -1.389) 4.611 2.608 ( 5.084 7.494 -1.972) 9.268 2.770 ( 0.625 -9.218 3.425) 9.854 2.991 ( 3.624 0.016 -3.084) 4.759 3.186 ( -3.856 -2.696 2.528) 5.342 3.290 ( -3.649 8.558 1.979) 9.511 3.531 ( 3.451 -5.809 -2.279) 7.131 3.747 ( 1.870 -3.499 -5.200) 6.540 3.847 ( 1.903 2.711 -4.405) 5.512 4.002 ( -1.716 1.256 1.063) 2.377 4.239 ( -1.125 -1.276 4.265) 4.591 6.536 ( -0.193 0.049 0.476) 0.516 9.000 ( -0.248 0.462 1.619) 1.702 9.133 ( 0.350 -0.594 -1.918) 2.038 23.023 ( -1.752 -2.091 1.029) 2.916 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -9.204 -4.080 7.648) 12.643 1.514 ( 1.584 -2.402 -1.574) 3.279 1.610 ( 3.038 -0.019 -0.592) 3.095 1.790 ( -6.044 7.336 -2.293) 9.777 1.833 ( -12.647 4.626 4.280) 14.130 2.438 ( 3.810 1.783 -1.288) 4.400 2.505 ( 2.475 -3.083 -0.655) 4.007 2.718 ( 6.319 -5.600 0.595) 8.464 2.744 ( -4.422 0.986 2.390) 5.122 2.952 ( -2.523 -1.165 -2.184) 3.534 3.117 ( -3.082 0.413 -1.131) 3.308 3.278 ( -4.758 6.502 2.316) 8.383 3.564 ( 5.935 -5.292 -1.371) 8.069 3.744 ( 3.644 -3.083 -5.075) 6.967 3.900 ( 1.555 3.499 -3.940) 5.494 3.986 ( -1.342 0.090 1.275) 1.853 4.242 ( 0.576 -0.096 5.049) 5.082 6.540 ( 0.266 0.191 0.529) 0.622 9.007 ( -0.241 0.292 1.811) 1.850 9.127 ( 0.486 -0.304 -2.088) 2.165 23.011 ( 1.423 -0.212 0.605) 1.561 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -11.456 -4.297 8.863) 15.108 1.517 ( 1.331 -2.784 0.497) 3.125 1.552 ( -17.036 -0.964 2.577) 17.257 1.652 ( 1.697 0.396 -3.859) 4.234 1.773 ( -7.799 6.599 -0.445) 10.225 2.417 ( -6.822 -8.057 -0.834) 10.590 2.565 ( 6.580 1.886 -1.240) 6.957 2.647 ( -2.999 1.068 -0.494) 3.221 2.689 ( -9.811 -6.560 1.217) 11.864 2.862 ( 2.983 -0.959 0.599) 3.190 3.161 ( 0.578 9.580 -0.743) 9.626 3.353 ( 4.912 4.821 1.546) 7.054 3.579 ( 3.939 -7.455 -2.020) 8.670 3.760 ( 1.978 -1.471 -2.194) 3.300 3.929 ( -0.503 2.695 -3.148) 4.174 3.972 ( -0.200 -0.804 0.878) 1.208 4.288 ( 1.806 0.433 3.628) 4.075 6.552 ( 0.672 0.192 0.259) 0.746 9.010 ( -0.315 -0.061 1.557) 1.589 9.129 ( 0.624 0.129 -1.839) 1.946 23.069 ( 4.199 0.916 0.758) 4.364 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -12.123 -4.231 16.066) 20.566 1.213 ( -19.844 -2.603 1.512) 20.071 1.466 ( -5.876 -0.343 -1.942) 6.198 1.608 ( -6.497 -0.566 -5.203) 8.343 1.705 ( -5.291 -0.616 5.074) 7.357 2.164 ( -12.074 1.933 -4.575) 13.056 2.335 ( -13.553 -7.649 2.022) 15.693 2.719 ( 6.645 0.842 0.373) 6.708 2.726 ( 6.842 1.288 2.082) 7.267 2.968 ( 7.810 -0.643 -0.892) 7.887 3.260 ( 0.202 8.037 -0.160) 8.041 3.509 ( 5.561 4.231 -1.916) 7.245 3.550 ( 2.676 -7.230 -1.335) 7.824 3.755 ( -1.098 -0.583 -0.251) 1.268 3.916 ( -1.983 1.522 -0.793) 2.623 3.970 ( 0.686 -0.872 -0.082) 1.112 4.324 ( 1.047 -0.704 1.309) 1.818 6.569 ( 1.000 0.120 -0.199) 1.027 9.006 ( -0.347 -0.576 0.977) 1.186 9.137 ( 0.475 0.643 -1.532) 1.728 23.176 ( 5.875 1.013 2.065) 6.310 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 17.864 1.232) 17.907 1.129 ( 0.000 12.498 9.912) 15.951 1.298 ( 0.000 8.509 -1.950) 8.730 1.434 ( 0.000 13.942 15.617) 20.935 1.690 ( 0.000 16.376 4.667) 17.028 2.033 ( -0.000 -6.870 0.006) 6.870 2.231 ( 0.000 5.017 0.300) 5.026 2.852 ( -0.000 -8.981 2.142) 9.233 2.873 ( -0.000 -7.315 0.645) 7.343 3.076 ( -0.000 -5.600 0.828) 5.660 3.196 ( -0.000 -1.660 -0.444) 1.718 3.460 ( -0.000 -2.081 -5.437) 5.822 3.603 ( 0.000 0.631 -3.267) 3.327 3.652 ( 0.000 2.916 -1.720) 3.386 3.929 ( -0.000 -2.337 2.610) 3.503 4.001 ( 0.000 0.903 0.800) 1.206 4.269 ( 0.000 4.151 -8.483) 9.444 6.591 ( -0.000 -1.790 1.381) 2.261 9.032 ( 0.000 0.806 1.093) 1.358 9.083 ( 0.000 0.631 -2.176) 2.266 23.360 ( -0.000 -9.603 5.259) 10.949 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.668 13.470 -4.080) 14.090 1.288 ( 2.092 7.826 8.027) 11.405 1.491 ( 8.610 10.682 3.141) 14.075 1.631 ( 3.202 5.338 12.698) 14.142 1.843 ( -0.462 3.821 7.777) 8.677 2.064 ( 6.790 5.020 -3.431) 9.114 2.334 ( 1.960 16.061 -2.030) 16.307 2.733 ( -3.375 -8.857 1.047) 9.536 2.767 ( -3.009 -7.714 0.330) 8.287 2.965 ( -4.032 -5.656 1.120) 7.036 3.267 ( 5.920 0.034 -1.037) 6.011 3.403 ( -0.293 -5.033 -4.897) 7.028 3.509 ( -5.056 0.422 -2.077) 5.482 3.729 ( 2.539 -1.051 -0.441) 2.783 3.922 ( 0.372 -0.617 -0.442) 0.845 3.987 ( -1.528 0.856 1.849) 2.547 4.275 ( -0.414 2.751 -5.577) 6.233 6.573 ( -0.663 -1.179 0.824) 1.584 9.025 ( -1.320 0.866 0.719) 1.735 9.100 ( 1.629 -0.394 -1.301) 2.122 23.256 ( -2.999 -8.018 3.529) 9.260 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 1.638 6.002 -3.689) 7.233 1.429 ( 3.760 4.587 4.674) 7.551 1.673 ( -0.656 2.723 6.647) 7.213 1.803 ( 1.044 7.145 12.035) 14.035 1.915 ( 7.218 5.782 -0.006) 9.248 2.241 ( 4.716 9.260 -1.450) 10.493 2.562 ( -4.576 -8.856 -0.560) 9.984 2.587 ( 4.371 7.808 -3.697) 9.682 2.670 ( 1.818 2.212 0.943) 3.015 2.847 ( -3.599 -4.722 0.505) 5.959 3.279 ( -1.777 -1.879 -4.914) 5.553 3.385 ( 3.243 -4.542 -4.127) 6.941 3.447 ( -1.448 1.652 3.811) 4.399 3.708 ( 0.143 -5.207 0.335) 5.220 3.884 ( -3.596 1.074 -2.209) 4.354 4.017 ( 1.809 0.191 1.596) 2.420 4.269 ( -0.746 1.224 -2.347) 2.750 6.554 ( -0.683 -0.460 0.445) 0.936 9.018 ( -0.832 0.766 1.109) 1.584 9.111 ( 0.990 -0.876 -1.436) 1.952 23.133 ( -3.632 -5.752 2.021) 7.096 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 2.480 0.535 -0.757) 2.648 1.528 ( 2.388 -0.088 1.503) 2.823 1.656 ( -6.232 1.798 7.203) 9.693 1.874 ( -1.553 9.770 1.863) 10.066 2.162 ( 3.802 11.115 2.045) 11.924 2.361 ( -0.112 2.438 2.259) 3.325 2.408 ( -0.740 -6.838 -2.172) 7.213 2.583 ( 1.041 -0.706 -0.408) 1.322 2.749 ( -0.411 -1.850 -1.302) 2.299 2.884 ( 5.958 4.887 -1.955) 7.950 3.225 ( -1.899 -1.909 -0.307) 2.710 3.334 ( 1.428 -3.332 -3.169) 4.815 3.488 ( -0.467 2.238 1.932) 2.993 3.661 ( 0.974 -5.407 -1.969) 5.836 3.840 ( -0.850 1.569 -1.719) 2.478 4.033 ( -0.379 -0.430 0.664) 0.877 4.257 ( -0.840 -0.181 0.747) 1.138 6.544 ( -0.395 -0.030 0.381) 0.550 9.019 ( -0.501 0.616 1.558) 1.749 9.109 ( 0.610 -0.826 -1.808) 2.079 23.036 ( -2.439 -3.368 1.046) 4.288 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.698 -2.370 4.368) 5.018 1.494 ( -2.971 -0.249 -5.708) 6.440 1.609 ( -2.257 -0.423 7.538) 7.880 1.965 ( -2.925 11.892 -1.943) 12.399 2.136 ( -12.495 4.533 4.761) 14.119 2.380 ( 3.280 -3.823 -1.593) 5.283 2.425 ( 1.725 1.641 -2.480) 3.438 2.574 ( 3.715 -5.446 3.428) 7.431 2.799 ( 2.356 1.676 -4.879) 5.671 2.968 ( 0.907 4.200 2.990) 5.235 3.131 ( -3.337 -3.276 0.948) 4.772 3.380 ( 6.472 -5.159 -1.728) 8.455 3.480 ( -5.337 5.257 0.483) 7.507 3.619 ( 2.348 -3.209 -5.291) 6.619 3.880 ( 2.963 1.761 -0.401) 3.470 4.008 ( -1.327 -1.148 -0.049) 1.756 4.248 ( -0.105 -0.494 2.547) 2.596 6.542 ( -0.042 0.055 0.370) 0.377 9.022 ( -0.404 0.234 1.460) 1.533 9.106 ( 0.621 -0.308 -1.691) 1.828 22.993 ( -0.037 -1.363 0.600) 1.490 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -9.100 -3.178 7.244) 12.058 1.469 ( 1.087 -0.426 -3.792) 3.967 1.614 ( 0.998 0.124 2.700) 2.881 1.864 ( -14.875 1.091 1.438) 14.984 2.021 ( -10.747 8.351 0.658) 13.627 2.384 ( 1.590 -6.623 1.162) 6.910 2.455 ( 5.298 1.348 -2.781) 6.134 2.623 ( 2.897 -4.188 1.884) 5.430 2.764 ( -3.340 3.572 -5.847) 7.622 2.941 ( -7.344 -3.562 4.029) 9.103 3.193 ( 5.985 7.218 0.525) 9.392 3.403 ( 3.678 -5.918 -1.533) 7.134 3.416 ( -4.543 2.809 0.449) 5.361 3.663 ( 5.310 -0.662 -3.555) 6.424 3.944 ( 1.537 1.626 0.163) 2.243 3.972 ( -0.954 -0.857 -0.797) 1.509 4.266 ( 1.546 -0.807 2.111) 2.739 6.545 ( 0.312 -0.054 0.163) 0.356 9.018 ( -0.388 -0.403 0.695) 0.892 9.114 ( 0.711 0.462 -0.923) 1.253 23.012 ( 2.760 -0.206 0.671) 2.848 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -10.081 -2.381 13.153) 16.742 1.432 ( -5.740 -1.859 -6.298) 8.722 1.602 ( -11.649 -0.324 6.424) 13.307 1.653 ( 0.430 1.844 -1.499) 2.415 1.869 ( -11.345 1.481 2.484) 11.708 2.309 ( -5.226 -0.121 -2.686) 5.877 2.583 ( 4.809 0.377 -0.994) 4.925 2.626 ( -12.222 0.265 1.961) 12.382 2.642 ( 0.562 -0.272 -0.846) 1.052 2.851 ( 3.906 -1.090 -0.833) 4.140 3.327 ( 0.840 0.686 3.272) 3.447 3.397 ( 3.332 -1.925 -4.041) 5.580 3.458 ( 5.340 3.103 0.158) 6.178 3.724 ( 2.399 0.056 -1.389) 2.772 3.944 ( 0.378 -0.782 -2.222) 2.385 3.976 ( -1.169 1.907 1.543) 2.718 4.289 ( 1.713 -1.928 0.397) 2.609 6.553 ( 0.688 -0.200 -0.209) 0.746 9.006 ( -0.368 -0.873 0.077) 0.950 9.132 ( 0.635 0.979 -0.383) 1.228 23.086 ( 5.154 -0.166 1.443) 5.354 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 10.215 -5.910) 11.801 1.367 ( 0.000 6.204 2.701) 6.767 1.544 ( 0.000 13.696 5.224) 14.659 1.667 ( -0.000 -1.960 9.982) 10.172 1.902 ( -0.000 -1.519 11.574) 11.673 2.116 ( 0.000 17.879 -1.773) 17.966 2.463 ( 0.000 14.269 -4.472) 14.953 2.681 ( -0.000 -6.827 0.979) 6.897 2.681 ( -0.000 -10.021 -2.872) 10.425 3.003 ( -0.000 -3.689 3.871) 5.347 3.156 ( -0.000 -2.608 0.541) 2.664 3.377 ( -0.000 -1.622 -3.062) 3.465 3.560 ( -0.000 -2.354 -2.831) 3.682 3.677 ( 0.000 1.263 -2.317) 2.639 3.884 ( -0.000 -3.543 1.167) 3.730 4.027 ( 0.000 0.920 0.806) 1.223 4.286 ( 0.000 2.468 -4.807) 5.403 6.570 ( -0.000 -0.972 0.637) 1.162 9.053 ( 0.000 0.649 0.445) 0.787 9.071 ( -0.000 -0.442 -0.807) 0.920 23.211 ( -0.000 -7.719 2.588) 8.141 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -1.557 5.591 -4.789) 7.524 1.438 ( 1.218 4.248 2.013) 4.856 1.707 ( 4.256 -1.413 5.938) 7.441 1.791 ( 8.646 12.831 4.105) 16.007 1.918 ( -1.212 -1.405 8.080) 8.290 2.316 ( 1.372 16.340 0.865) 16.421 2.512 ( -1.738 -8.115 -1.465) 8.427 2.588 ( 1.691 -1.012 -4.004) 4.462 2.671 ( 0.454 4.460 -1.796) 4.830 2.899 ( -5.368 -0.977 1.721) 5.721 3.234 ( 6.558 -4.408 1.292) 8.007 3.321 ( -3.112 1.356 -2.842) 4.428 3.487 ( -2.299 -1.606 -0.990) 2.974 3.666 ( -1.356 -4.111 0.372) 4.345 3.891 ( 2.909 -1.284 -1.835) 3.672 4.019 ( -1.539 0.655 1.404) 2.184 4.286 ( -0.602 1.471 -2.724) 3.154 6.560 ( -0.373 -0.466 0.302) 0.670 9.044 ( -0.919 0.444 0.672) 1.222 9.080 ( 0.993 -0.568 -0.852) 1.427 23.129 ( -1.891 -5.889 1.497) 6.364 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.420 1.092 -1.498) 1.901 1.507 ( 1.625 2.461 0.947) 3.098 1.790 ( -2.579 1.175 6.156) 6.777 1.912 ( 4.925 0.620 -1.873) 5.306 2.111 ( 10.098 10.811 3.818) 15.279 2.374 ( -3.259 -5.643 -0.331) 6.524 2.474 ( -1.168 7.401 3.644) 8.332 2.553 ( 0.656 -3.655 -2.471) 4.460 2.681 ( -1.122 -2.967 -0.882) 3.293 2.917 ( 1.697 9.710 -3.739) 10.542 3.208 ( -0.328 -2.531 -0.281) 2.568 3.313 ( -2.425 -0.582 -2.530) 3.553 3.491 ( 2.517 -0.088 2.399) 3.478 3.579 ( -0.191 -6.519 1.127) 6.618 3.894 ( -1.937 1.854 -2.792) 3.871 4.015 ( 0.609 -1.703 1.859) 2.593 4.276 ( -0.960 0.769 -1.024) 1.601 6.551 ( -0.395 -0.108 0.130) 0.430 9.040 ( -0.588 0.357 1.310) 1.480 9.084 ( 0.659 -0.540 -1.395) 1.634 23.046 ( -2.236 -3.532 0.656) 4.231 ======================= Grid point 152 (59/116) ======================= q-point: ( 0.70 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 1.695 0.148 1.695) 2.402 1.520 ( -1.726 -0.699 -4.063) 4.470 1.707 ( -5.263 -1.199 4.568) 7.071 2.068 ( 5.217 7.582 -0.495) 9.217 2.262 ( -1.462 -1.800 -1.365) 2.691 2.365 ( 0.874 -3.344 3.454) 4.886 2.416 ( -2.000 4.786 1.134) 5.309 2.564 ( -4.571 1.011 1.373) 4.878 2.652 ( 7.539 -3.748 -4.612) 9.600 3.041 ( 1.731 9.226 1.174) 9.460 3.196 ( -6.962 -3.053 -0.199) 7.604 3.225 ( 4.148 -3.556 -1.290) 5.613 3.479 ( 1.457 -1.322 -1.490) 2.468 3.618 ( 2.409 -0.089 1.529) 2.855 3.868 ( -1.317 2.415 -1.335) 3.058 4.004 ( -0.049 -2.394 0.716) 2.499 4.260 ( -0.999 -0.044 0.187) 1.017 6.545 ( -0.243 -0.056 0.100) 0.269 9.035 ( -0.570 -0.273 0.814) 1.031 9.089 ( 0.708 0.238 -0.873) 1.149 22.991 ( -1.192 -1.474 0.229) 1.910 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -2.890 -2.488 5.274) 6.508 1.439 ( -0.407 1.031 -7.748) 7.827 1.647 ( -2.694 -1.473 5.581) 6.370 2.104 ( -10.997 0.990 -1.651) 11.164 2.249 ( -2.527 -7.239 2.454) 8.051 2.271 ( 2.448 5.621 1.768) 6.381 2.418 ( -1.972 1.305 -4.066) 4.704 2.541 ( 2.660 -3.386 2.450) 4.954 2.783 ( 4.910 5.852 -3.425) 8.371 3.021 ( -6.664 -6.277 0.440) 9.166 3.159 ( 2.667 1.276 2.557) 3.909 3.264 ( 4.897 1.354 -1.163) 5.212 3.559 ( 5.530 2.688 -1.704) 6.381 3.576 ( -6.520 0.111 0.151) 6.523 3.913 ( 3.164 1.509 0.616) 3.559 3.976 ( -0.798 -0.899 -0.658) 1.370 4.243 ( -0.110 -1.485 0.511) 1.574 6.542 ( -0.032 -0.192 0.035) 0.198 9.021 ( -0.503 -0.799 -0.041) 0.945 9.107 ( 0.740 0.915 -0.040) 1.178 22.979 ( 0.784 -0.292 0.239) 0.870 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -6.156 -2.410 6.661) 9.385 1.456 ( -0.442 2.007 -1.751) 2.700 1.636 ( 1.546 -0.395 0.909) 1.837 1.836 ( -14.474 -3.911 0.184) 14.994 2.069 ( -9.254 -6.780 4.224) 12.225 2.364 ( -0.732 4.829 -0.873) 4.961 2.472 ( 5.346 2.343 -2.155) 6.222 2.582 ( 4.189 0.897 -0.228) 4.290 2.813 ( -3.805 -2.619 -4.645) 6.551 2.881 ( -5.999 2.911 2.485) 7.116 3.204 ( 5.432 -4.723 1.365) 7.326 3.400 ( 0.688 1.163 -1.562) 2.065 3.443 ( -1.302 1.624 1.717) 2.698 3.684 ( 3.832 4.325 -0.653) 5.815 3.934 ( -0.906 0.778 -4.271) 4.435 3.993 ( 1.453 0.426 2.859) 3.236 4.233 ( 1.469 -2.996 0.298) 3.350 6.541 ( 0.247 -0.333 -0.139) 0.437 9.003 ( -0.406 -0.921 -0.223) 1.030 9.130 ( 0.682 1.079 0.079) 1.278 23.013 ( 3.070 -0.259 0.716) 3.163 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.000 5.895 -3.169) 6.693 1.467 ( 0.000 3.235 0.613) 3.292 1.620 ( -0.000 -5.032 3.178) 5.952 1.865 ( 0.000 12.471 4.643) 13.307 1.937 ( -0.000 -2.221 2.585) 3.408 2.441 ( -0.000 -10.258 -3.683) 10.899 2.484 ( 0.000 12.566 0.453) 12.574 2.508 ( 0.000 0.497 1.074) 1.184 2.737 ( 0.000 7.586 -4.048) 8.598 2.966 ( -0.000 -2.652 2.317) 3.521 3.119 ( -0.000 -2.775 4.106) 4.956 3.351 ( 0.000 0.490 -1.356) 1.442 3.476 ( -0.000 -3.788 -0.815) 3.875 3.681 ( 0.000 0.698 -0.792) 1.056 3.815 ( -0.000 -2.552 -1.085) 2.773 4.045 ( 0.000 0.431 0.014) 0.431 4.296 ( 0.000 0.837 -1.273) 1.524 6.560 ( -0.000 -0.284 0.005) 0.284 9.059 ( -0.000 -0.508 0.492) 0.707 9.064 ( 0.000 0.353 -0.492) 0.605 23.095 ( -0.000 -4.554 0.717) 4.610 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -4.049 2.014 0.054) 4.523 1.518 ( 0.318 1.192 0.803) 1.472 1.696 ( 10.750 -0.536 0.599) 10.781 1.881 ( -2.502 -2.839 -3.971) 5.485 2.065 ( 7.940 7.546 2.626) 11.264 2.325 ( -0.485 -6.766 -1.560) 6.960 2.498 ( 0.648 -2.212 -0.624) 2.387 2.608 ( -3.055 8.550 1.460) 9.197 2.736 ( -4.228 0.954 1.538) 4.599 2.948 ( 1.332 4.586 -3.949) 6.197 3.160 ( 3.439 -5.295 4.723) 7.885 3.357 ( 0.040 3.254 -1.140) 3.448 3.429 ( -0.147 -3.134 0.590) 3.193 3.606 ( -6.044 -1.657 0.953) 6.340 3.862 ( 4.621 0.227 -1.685) 4.924 4.029 ( -1.803 -0.195 0.118) 1.818 4.294 ( -0.580 0.552 -0.416) 0.903 6.556 ( -0.226 -0.101 -0.202) 0.320 9.054 ( -0.373 -0.226 1.131) 1.212 9.067 ( 0.395 0.143 -0.995) 1.080 23.048 ( -1.286 -2.430 0.018) 2.749 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.051 1.428 3.386) 3.822 1.505 ( -0.375 -2.514 -4.460) 5.133 1.766 ( -2.893 -3.004 -3.464) 5.421 1.934 ( 11.669 1.605 0.326) 11.784 2.229 ( 6.905 -5.865 -2.805) 9.484 2.321 ( 2.115 2.648 2.966) 4.504 2.445 ( -3.817 -1.330 -3.731) 5.501 2.592 ( -1.778 3.505 3.184) 5.058 2.675 ( -4.204 -1.326 2.667) 5.152 3.060 ( 4.906 7.302 -4.329) 9.805 3.138 ( -0.467 -5.983 1.423) 6.167 3.332 ( -6.798 2.677 1.841) 7.535 3.486 ( 4.949 -0.674 -0.041) 4.995 3.505 ( -0.471 -1.279 2.697) 3.022 3.922 ( 0.544 2.958 -2.701) 4.042 3.984 ( -1.506 -2.418 1.795) 3.367 4.282 ( -1.217 0.348 -0.467) 1.349 6.549 ( -0.290 -0.071 -0.203) 0.362 9.042 ( -0.645 -0.725 0.150) 0.982 9.080 ( 0.695 0.808 0.028) 1.066 23.006 ( -1.621 -0.431 -0.379) 1.720 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 0.004 -1.554 4.940) 5.179 1.430 ( -0.983 -0.324 -8.320) 8.384 1.684 ( -2.180 -2.915 -0.565) 3.683 2.086 ( 5.917 -8.023 1.234) 10.045 2.283 ( -8.336 -2.291 -3.071) 9.175 2.293 ( 5.114 2.612 -1.328) 5.894 2.379 ( 3.323 -2.481 1.779) 4.513 2.560 ( -5.397 -0.744 -0.761) 5.501 2.740 ( 6.624 7.024 3.498) 10.268 3.024 ( -3.620 -8.322 -0.117) 9.076 3.192 ( -1.518 0.613 -2.534) 3.017 3.245 ( 0.121 6.705 1.769) 6.935 3.534 ( 1.434 4.396 2.505) 5.258 3.581 ( 3.883 -3.044 -0.871) 5.011 3.910 ( -1.089 1.088 1.324) 2.031 3.977 ( 0.255 0.496 -0.907) 1.065 4.250 ( -1.939 -0.711 -0.633) 2.160 6.542 ( -0.260 -0.162 -0.088) 0.319 9.022 ( -0.653 -0.916 -0.193) 1.142 9.105 ( 0.754 1.139 0.314) 1.401 22.982 ( -0.974 0.740 -0.382) 1.281 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -2.195 -3.802 0.000) 4.390 1.472 ( 2.234 3.870 -0.000) 4.469 1.618 ( -1.536 -2.661 -0.000) 3.072 1.999 ( -5.526 -9.572 0.000) 11.052 2.057 ( -5.890 -10.201 -0.000) 11.779 2.423 ( 3.413 5.912 0.000) 6.827 2.468 ( -1.418 -2.455 -0.000) 2.835 2.499 ( 4.360 7.553 0.000) 8.721 2.847 ( -5.069 -8.781 0.000) 10.139 2.934 ( 4.112 7.122 -0.000) 8.224 3.125 ( -0.745 -1.291 -0.000) 1.490 3.401 ( 4.572 7.919 -0.000) 9.144 3.472 ( -4.738 -8.206 -0.000) 9.476 3.674 ( 3.531 6.116 -0.000) 7.062 3.954 ( 1.088 1.884 0.000) 2.176 3.970 ( 0.095 0.165 -0.000) 0.191 4.200 ( -1.335 -2.312 -0.000) 2.669 6.536 ( -0.145 -0.251 -0.000) 0.290 9.001 ( -0.498 -0.862 -0.000) 0.996 9.130 ( 0.640 1.109 0.000) 1.280 22.985 ( 0.442 0.765 -0.000) 0.883 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 2.336 2.145) 3.172 1.505 ( -0.000 -1.685 -1.602) 2.325 1.556 ( -0.000 -0.904 2.031) 2.223 1.843 ( -0.000 -2.967 -10.079) 10.506 2.000 ( -0.000 -5.117 -3.302) 6.090 2.319 ( 0.000 4.222 2.064) 4.699 2.475 ( 0.000 -0.073 0.905) 0.908 2.705 ( 0.000 0.117 3.711) 3.713 2.840 ( 0.000 6.772 -2.391) 7.181 2.926 ( -0.000 -1.544 -1.106) 1.899 3.054 ( -0.000 -7.274 4.480) 8.543 3.352 ( -0.000 -0.315 -2.932) 2.949 3.455 ( 0.000 2.562 3.859) 4.632 3.700 ( 0.000 0.770 1.695) 1.861 3.785 ( 0.000 0.610 -1.108) 1.264 4.043 ( -0.000 -0.241 -1.124) 1.150 4.304 ( 0.000 0.521 0.156) 0.544 6.556 ( -0.000 -0.022 -0.431) 0.432 9.060 ( -0.000 0.022 -1.379) 1.379 9.062 ( 0.000 0.041 1.700) 1.700 23.043 ( -0.000 -0.508 -0.630) 0.809 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -3.953 0.135 3.275) 5.136 1.455 ( -0.501 -3.649 -4.608) 5.899 1.687 ( 6.361 -3.109 -1.318) 7.202 1.789 ( 3.738 0.501 -7.077) 8.019 1.964 ( 7.869 -11.378 -5.439) 14.865 2.379 ( -1.650 6.879 2.807) 7.611 2.505 ( -0.681 2.499 -0.238) 2.601 2.648 ( -1.476 -7.335 5.895) 9.526 2.745 ( -7.059 0.470 0.273) 7.080 3.008 ( 3.106 0.216 -4.009) 5.076 3.071 ( 6.082 -1.962 2.020) 6.702 3.352 ( 2.889 -1.053 -2.554) 3.997 3.480 ( -4.056 3.969 4.858) 7.471 3.619 ( -6.322 1.755 2.740) 7.111 3.876 ( 5.132 1.635 -0.147) 5.388 4.014 ( -2.114 -0.882 -1.044) 2.517 4.304 ( -0.786 0.747 -0.312) 1.128 6.552 ( -0.198 0.053 -0.407) 0.456 9.046 ( -0.635 -0.482 -0.759) 1.101 9.079 ( 0.635 0.689 1.148) 1.481 23.034 ( -1.178 1.408 -1.057) 2.118 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.711 -6.527 -6.165) 9.006 1.426 ( -0.553 1.494 1.146) 1.963 1.658 ( 0.181 -2.590 -4.340) 5.058 1.882 ( 6.767 -9.327 -1.948) 11.686 2.041 ( 12.845 -6.795 -2.378) 14.725 2.401 ( -5.965 -3.185 -1.706) 6.974 2.420 ( -2.162 6.067 2.737) 6.998 2.625 ( -2.801 -2.737 2.045) 4.418 2.710 ( 3.035 3.975 2.646) 5.658 2.968 ( 0.718 -10.415 -0.551) 10.455 3.202 ( 2.836 8.637 -0.843) 9.130 3.381 ( -5.788 0.332 2.272) 6.227 3.430 ( 4.327 -2.121 -1.911) 5.184 3.614 ( -1.505 5.851 4.133) 7.320 3.951 ( -2.725 -1.639 1.186) 3.394 3.963 ( 2.527 2.061 -1.299) 3.509 4.284 ( -2.056 0.456 -0.896) 2.289 6.547 ( -0.343 0.069 -0.159) 0.384 9.024 ( -0.766 -0.800 -0.376) 1.170 9.105 ( 0.769 1.103 0.692) 1.512 23.023 ( -1.856 2.544 -1.099) 3.335 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -0.000 -7.531 -11.886) 14.071 1.498 ( -0.000 -2.500 6.760) 7.207 1.597 ( 0.000 0.806 3.091) 3.194 1.719 ( -0.000 0.327 -10.040) 10.045 1.731 ( -0.000 -13.746 -6.540) 15.222 2.513 ( 0.000 9.472 1.764) 9.634 2.515 ( -0.000 -2.790 2.101) 3.492 2.569 ( -0.000 -8.238 5.549) 9.932 2.852 ( -0.000 -13.829 3.073) 14.166 2.902 ( 0.000 1.196 -2.320) 2.610 3.003 ( 0.000 7.786 -4.182) 8.839 3.334 ( 0.000 2.323 -3.017) 3.808 3.583 ( 0.000 3.581 6.717) 7.612 3.731 ( 0.000 0.111 3.114) 3.116 3.817 ( 0.000 2.402 0.780) 2.526 4.020 ( -0.000 -0.660 -2.085) 2.187 4.320 ( 0.000 1.116 -0.688) 1.311 6.554 ( 0.000 0.266 -0.387) 0.469 9.044 ( -0.000 -0.276 -1.935) 1.955 9.085 ( 0.000 0.541 2.438) 2.497 23.064 ( 0.000 3.302 -1.613) 3.674 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.085 -9.556 -15.512) 18.219 1.463 ( -1.506 -3.901 6.439) 7.677 1.618 ( 2.490 -3.433 0.570) 4.279 1.632 ( 4.916 -9.332 -7.319) 12.838 1.784 ( 8.239 -1.641 -2.258) 8.699 2.386 ( -1.106 -13.786 4.089) 14.422 2.550 ( -2.690 8.068 1.484) 8.634 2.641 ( 0.529 3.236 0.645) 3.342 2.698 ( -0.083 -12.307 -0.108) 12.308 2.868 ( -1.844 0.350 -0.554) 1.957 3.174 ( 8.509 6.029 -2.548) 10.736 3.363 ( 0.259 4.375 0.039) 4.383 3.550 ( -7.770 0.037 2.850) 8.276 3.715 ( -1.877 3.074 4.576) 5.824 3.910 ( 4.610 1.045 0.557) 4.760 3.983 ( -2.183 -0.979 -1.228) 2.689 4.317 ( -1.174 1.019 -1.209) 1.970 6.554 ( -0.262 0.445 -0.134) 0.533 9.027 ( -0.596 -0.576 -1.286) 1.530 9.107 ( 0.583 0.850 1.768) 2.047 23.085 ( -1.505 4.445 -1.807) 5.029 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.000 -11.564 -19.159) 22.378 1.331 ( -0.000 -17.463 -3.181) 17.751 1.494 ( -0.000 -6.149 4.294) 7.500 1.613 ( -0.000 -2.550 4.653) 5.306 1.710 ( 0.000 2.434 -5.531) 6.043 2.231 ( -0.000 -18.217 6.004) 19.181 2.509 ( -0.000 -17.691 -0.542) 17.699 2.673 ( 0.000 6.737 0.145) 6.738 2.684 ( 0.000 7.675 -3.088) 8.273 2.966 ( 0.000 5.530 1.467) 5.721 3.113 ( 0.000 5.128 -1.457) 5.331 3.423 ( 0.000 6.820 0.265) 6.825 3.659 ( 0.000 0.164 2.779) 2.784 3.736 ( -0.000 -2.089 2.273) 3.088 3.878 ( 0.000 1.460 3.014) 3.349 3.991 ( -0.000 -0.348 -1.961) 1.992 4.333 ( 0.000 1.031 -1.894) 2.156 6.563 ( 0.000 0.793 0.005) 0.793 9.021 ( -0.000 -0.456 -1.967) 2.019 9.118 ( 0.000 0.623 2.582) 2.656 23.144 ( 0.000 5.655 -2.281) 6.098 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -0.000 -0.000 12.537) 12.537 0.301 ( 0.000 -0.000 12.537) 12.537 1.008 ( 0.000 -0.000 39.914) 39.914 1.131 ( 0.000 0.000 -4.600) 4.600 1.131 ( 0.000 0.000 -4.600) 4.600 2.276 ( -0.000 0.000 -0.004) 0.004 2.514 ( -0.000 0.000 -0.637) 0.637 2.997 ( 0.000 -0.000 1.442) 1.442 2.997 ( 0.000 -0.000 1.442) 1.442 3.301 ( -0.000 0.000 -1.300) 1.300 3.301 ( 0.000 0.000 -1.300) 1.300 3.468 ( 0.000 -0.000 2.060) 2.060 3.527 ( -0.000 -0.000 0.468) 0.468 3.527 ( 0.000 -0.000 0.468) 0.468 3.970 ( 0.000 0.000 -0.066) 0.066 3.970 ( 0.000 -0.000 -0.066) 0.066 4.106 ( -0.000 0.000 -17.402) 17.402 6.668 ( 0.000 -0.000 3.783) 3.783 8.997 ( 0.000 -0.000 0.913) 0.913 8.997 ( 0.000 -0.000 0.913) 0.913 23.739 ( -0.000 0.000 -0.527) 0.527 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 12.660 7.309 6.079) 15.832 0.793 ( 21.076 12.168 5.855) 25.030 1.195 ( 7.286 4.206 18.104) 19.963 1.216 ( 7.369 4.254 -3.764) 9.304 1.297 ( 13.060 7.540 11.605) 19.029 2.198 ( -5.735 -3.311 0.512) 6.642 2.321 ( -9.440 -5.450 4.281) 11.711 2.906 ( -6.024 -3.478 0.960) 7.021 3.019 ( -4.131 -2.385 2.907) 5.586 3.284 ( 2.022 1.167 -4.124) 4.739 3.303 ( -2.115 -1.221 0.207) 2.451 3.487 ( -3.285 -1.897 -1.852) 4.221 3.532 ( 4.493 2.594 0.566) 5.219 3.553 ( 2.812 1.624 -0.720) 3.326 3.934 ( -2.223 -1.284 -3.719) 4.519 3.969 ( 0.226 0.130 0.126) 0.289 4.152 ( 5.415 3.127 -11.561) 13.144 6.639 ( -2.626 -1.516 3.355) 4.522 8.991 ( -0.308 -0.178 0.882) 0.951 9.071 ( 3.683 2.126 -1.820) 4.626 23.579 ( -9.957 -5.748 5.337) 12.675 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 13.496 7.792 1.086) 15.622 1.161 ( 8.667 5.004 10.140) 14.247 1.432 ( 11.249 6.495 -1.760) 13.108 1.484 ( 10.434 6.024 11.821) 16.879 1.738 ( 14.548 8.399 7.010) 18.202 2.091 ( -0.039 -0.022 1.728) 1.729 2.190 ( -0.825 -0.476 -1.695) 1.944 2.738 ( -8.126 -4.692 0.884) 9.425 2.873 ( -7.844 -4.529 2.335) 9.354 3.221 ( -4.706 -2.717 1.067) 5.538 3.291 ( -1.275 -0.736 -1.042) 1.804 3.391 ( -2.953 -1.705 -4.154) 5.374 3.616 ( 1.479 0.854 -1.845) 2.514 3.626 ( 3.452 1.993 -2.109) 4.509 3.897 ( 0.368 0.212 -3.078) 3.107 3.979 ( 0.378 0.218 0.879) 0.981 4.210 ( 2.608 1.506 -5.529) 6.296 6.592 ( -2.091 -1.207 1.694) 2.949 8.990 ( -0.127 -0.073 1.089) 1.099 9.125 ( 1.578 0.911 -1.941) 2.663 23.376 ( -8.799 -5.080 4.689) 11.190 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 12.152 7.016 -1.507) 14.112 1.348 ( 4.496 2.596 9.331) 10.679 1.676 ( 0.181 0.104 13.471) 13.473 1.700 ( 10.874 6.278 0.219) 12.559 1.788 ( -5.145 -2.971 2.372) 6.397 2.183 ( 8.377 4.837 -6.850) 11.853 2.498 ( 19.491 11.253 0.039) 22.506 2.543 ( -8.283 -4.782 0.525) 9.579 2.705 ( -5.656 -3.265 1.013) 6.609 3.100 ( -5.709 -3.296 1.424) 6.745 3.209 ( -4.670 -2.696 1.010) 5.486 3.329 ( -1.723 -0.995 -2.774) 3.414 3.617 ( 0.105 0.061 -1.472) 1.477 3.692 ( 2.921 1.687 -3.051) 4.548 3.872 ( -1.931 -1.115 -4.957) 5.435 3.990 ( 0.086 0.050 1.782) 1.785 4.249 ( 1.691 0.976 -0.618) 2.048 6.557 ( -1.219 -0.704 0.807) 1.623 8.994 ( 0.014 0.008 1.493) 1.493 9.138 ( 0.322 0.186 -1.955) 1.990 23.202 ( -7.006 -4.045 2.745) 8.542 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 9.755 5.632 -3.334) 11.747 1.455 ( 0.950 0.548 11.107) 11.161 1.636 ( -5.597 -3.231 -1.835) 6.718 1.670 ( -3.511 -2.027 7.327) 8.374 1.905 ( 4.534 2.618 3.395) 6.239 2.378 ( -4.352 -2.513 -1.478) 5.238 2.427 ( 11.976 6.914 -2.363) 14.029 2.561 ( -3.434 -1.983 -1.279) 4.166 2.913 ( 10.177 5.876 -3.930) 12.392 2.974 ( -5.181 -2.991 1.787) 6.243 3.132 ( -0.889 -0.513 2.899) 3.076 3.274 ( -2.688 -1.552 2.208) 3.809 3.606 ( -0.961 -0.555 -3.068) 3.262 3.739 ( 2.196 1.268 -3.547) 4.360 3.796 ( -1.063 -0.613 -6.429) 6.545 3.996 ( -0.344 -0.199 2.471) 2.503 4.271 ( -0.247 -0.143 2.510) 2.526 6.540 ( -0.424 -0.245 0.686) 0.843 9.002 ( 0.082 0.048 1.944) 1.947 9.131 ( -0.077 -0.044 -2.333) 2.335 23.075 ( -4.210 -2.431 1.514) 5.091 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -9.282 -5.359 10.784) 15.204 1.552 ( 5.416 3.127 -5.471) 8.309 1.583 ( 1.409 0.813 1.251) 2.052 1.638 ( -0.573 -0.331 0.118) 0.672 1.879 ( -7.855 -4.535 6.421) 11.113 2.382 ( 4.746 2.740 -2.549) 6.044 2.512 ( 0.064 0.037 -1.916) 1.917 2.677 ( 7.378 4.260 2.757) 8.955 2.887 ( -2.413 -1.393 1.831) 3.334 2.932 ( -2.581 -1.490 -5.489) 6.246 3.123 ( -5.191 -2.997 -1.357) 6.145 3.241 ( -1.030 -0.595 5.434) 5.563 3.594 ( 2.774 1.602 -4.723) 5.707 3.767 ( 1.292 0.746 -3.648) 3.941 3.803 ( 2.740 1.582 -5.368) 6.231 3.994 ( -0.606 -0.350 2.830) 2.915 4.269 ( -0.536 -0.309 4.102) 4.149 6.540 ( 0.109 0.063 0.724) 0.735 9.011 ( 0.033 0.019 2.241) 2.241 9.121 ( 0.068 0.040 -2.652) 2.653 23.021 ( -0.737 -0.426 0.997) 1.311 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -9.980 -5.762 12.082) 16.697 1.583 ( -1.045 -0.603 -7.732) 7.826 1.621 ( 0.578 0.334 3.428) 3.493 1.649 ( 1.891 1.092 -2.045) 2.991 1.653 ( -12.246 -7.070 6.810) 15.695 2.519 ( 6.527 3.768 0.766) 7.576 2.538 ( 0.646 0.373 -1.965) 2.102 2.624 ( -8.951 -5.168 -2.845) 10.720 2.866 ( -13.070 -7.546 0.209) 15.094 2.885 ( 1.883 1.087 0.437) 2.218 2.983 ( 5.551 3.205 -1.051) 6.496 3.291 ( 3.738 2.158 3.995) 5.881 3.648 ( 2.086 1.205 -3.764) 4.469 3.769 ( -0.092 -0.053 -3.249) 3.250 3.850 ( 2.599 1.501 -5.237) 6.036 3.991 ( -0.501 -0.289 2.692) 2.754 4.293 ( 1.112 0.642 3.982) 4.184 6.549 ( 0.428 0.247 0.474) 0.684 9.019 ( -0.148 -0.085 2.244) 2.251 9.116 ( 0.392 0.226 -2.677) 2.715 23.048 ( 2.548 1.471 1.128) 3.151 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 16.628 6.108) 17.714 0.737 ( 0.000 24.626 2.817) 24.787 1.136 ( 0.000 5.404 -4.697) 7.160 1.277 ( 0.000 12.991 6.418) 14.490 1.372 ( 0.000 9.498 23.727) 25.558 2.198 ( -0.000 -6.840 0.211) 6.844 2.335 ( -0.000 -11.362 5.081) 12.446 2.992 ( -0.000 -3.594 1.242) 3.803 3.002 ( -0.000 -2.389 2.501) 3.459 3.193 ( -0.000 -5.511 -0.314) 5.520 3.252 ( -0.000 -5.685 -0.576) 5.714 3.457 ( -0.000 -0.067 -4.457) 4.457 3.558 ( 0.000 2.576 -0.589) 2.643 3.581 ( 0.000 3.218 -0.551) 3.265 3.969 ( -0.000 -0.501 1.151) 1.256 3.983 ( 0.000 0.913 0.126) 0.922 4.082 ( 0.000 8.879 -16.933) 19.120 6.654 ( -0.000 -3.203 3.509) 4.751 9.019 ( 0.000 0.782 0.885) 1.181 9.040 ( 0.000 2.612 -1.171) 2.863 23.598 ( -0.000 -10.660 3.965) 11.373 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 2.481 16.677 1.397) 16.918 1.096 ( 9.650 13.011 1.374) 16.257 1.294 ( 10.024 8.045 -2.131) 13.029 1.501 ( 4.741 12.557 14.297) 19.610 1.656 ( 9.747 13.791 11.499) 20.431 2.107 ( -0.843 -5.011 -0.131) 5.083 2.209 ( -4.798 -5.055 3.316) 7.718 2.854 ( -7.247 -3.691 1.514) 8.272 2.953 ( -4.924 -6.814 2.564) 8.789 3.119 ( 0.710 -9.876 0.153) 9.903 3.259 ( 3.594 -0.966 -3.335) 4.997 3.458 ( 1.039 -0.568 -7.224) 7.320 3.498 ( -2.497 -1.401 1.027) 3.042 3.689 ( 3.109 5.158 0.084) 6.023 3.912 ( -3.855 1.301 -2.779) 4.927 3.983 ( -0.061 0.545 1.457) 1.556 4.161 ( 3.196 4.924 -9.097) 10.826 6.616 ( -1.626 -2.499 2.359) 3.801 9.010 ( -1.136 0.884 0.934) 1.716 9.090 ( 2.311 0.891 -1.514) 2.903 23.452 ( -5.394 -9.169 4.143) 11.416 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 6.449 11.518 -1.472) 13.283 1.328 ( 5.630 6.497 2.676) 9.004 1.570 ( 9.763 8.167 0.146) 12.729 1.762 ( 3.745 6.174 19.169) 20.484 1.846 ( -1.636 1.132 2.838) 3.466 2.120 ( 0.683 0.525 -3.806) 3.902 2.287 ( 15.352 13.541 -0.704) 20.482 2.684 ( -8.935 -2.443 1.575) 9.396 2.769 ( -6.682 -7.017 0.752) 9.718 3.016 ( -0.291 -11.054 0.451) 11.067 3.288 ( 1.904 -0.967 -4.093) 4.616 3.387 ( -6.072 2.549 -3.303) 7.367 3.495 ( 4.289 -5.129 -1.180) 6.789 3.742 ( -1.422 3.332 0.504) 3.657 3.871 ( -1.634 -0.701 -1.987) 2.666 4.003 ( 0.583 1.179 1.174) 1.763 4.217 ( 2.324 2.440 -4.120) 5.323 6.575 ( -1.427 -1.331 1.178) 2.279 9.008 ( -0.549 0.662 1.441) 1.678 9.117 ( 1.122 -0.203 -1.855) 2.178 23.277 ( -6.145 -6.968 2.809) 9.706 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 7.292 4.887 -2.096) 9.025 1.485 ( 4.552 5.673 2.157) 7.587 1.668 ( -3.171 -2.008 3.164) 4.909 1.802 ( -6.817 -0.521 12.754) 14.471 1.929 ( 3.902 11.362 -0.157) 12.014 2.271 ( 9.605 6.785 -0.728) 11.782 2.496 ( -7.451 -0.611 -0.591) 7.499 2.575 ( -1.576 -3.192 -1.582) 3.896 2.747 ( 12.647 7.379 -2.607) 14.872 2.898 ( -0.428 -10.720 1.600) 10.848 3.277 ( -0.310 -2.630 -1.235) 2.922 3.298 ( -5.705 4.940 -1.219) 7.645 3.514 ( 3.284 -4.387 -1.234) 5.617 3.739 ( -0.978 -1.129 -2.649) 3.042 3.809 ( -2.352 0.435 -0.900) 2.556 4.019 ( -0.643 1.204 0.871) 1.619 4.261 ( 1.656 0.236 -0.132) 1.678 6.550 ( -0.734 -0.471 0.734) 1.140 9.014 ( -0.242 0.529 1.944) 2.029 9.116 ( 0.357 -0.588 -2.291) 2.392 23.126 ( -4.726 -4.683 1.587) 6.840 ======================= Grid point 244 (84/116) ======================= q-point: ( 0.70 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 6.149 -0.805 -1.084) 6.295 1.529 ( -5.177 -4.510 -0.477) 6.882 1.636 ( -0.608 4.347 9.652) 10.603 1.730 ( -5.087 5.925 0.920) 7.863 2.044 ( -6.030 6.559 4.319) 9.901 2.338 ( 0.257 0.788 -2.676) 2.801 2.491 ( 1.548 -3.875 -0.397) 4.192 2.597 ( 6.974 7.609 -0.002) 10.322 2.804 ( 1.027 -7.816 1.663) 8.057 2.941 ( 2.769 0.399 -4.721) 5.488 3.207 ( -3.635 -1.667 0.818) 4.082 3.316 ( -1.608 6.034 2.310) 6.658 3.498 ( 2.094 -4.160 -3.625) 5.902 3.674 ( 1.236 -3.985 -5.869) 7.201 3.827 ( 0.467 3.798 0.163) 3.830 4.015 ( -0.906 0.149 1.144) 1.467 4.276 ( 0.346 -0.949 2.034) 2.271 6.543 ( -0.145 -0.059 0.693) 0.711 9.023 ( -0.161 0.334 2.203) 2.234 9.106 ( 0.243 -0.413 -2.589) 2.633 23.035 ( -1.917 -2.348 1.004) 3.193 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -8.215 -4.988 8.950) 13.133 1.474 ( 4.528 -1.921 -4.737) 6.829 1.638 ( -2.006 -1.062 5.121) 5.602 1.761 ( -4.272 9.771 -1.483) 10.767 1.897 ( -14.168 1.657 5.844) 15.416 2.413 ( 5.912 1.807 -2.783) 6.779 2.503 ( 2.570 -1.639 0.128) 3.051 2.709 ( -0.126 -2.054 -3.189) 3.796 2.749 ( -0.497 -6.540 -0.641) 6.590 2.958 ( 0.255 3.764 3.206) 4.951 3.099 ( -6.501 1.063 -2.018) 6.890 3.314 ( -2.979 4.001 3.540) 6.117 3.534 ( 5.960 -3.980 -3.757) 8.092 3.671 ( 4.690 -2.917 -6.143) 8.261 3.877 ( -0.045 4.707 -0.543) 4.739 4.001 ( -0.554 -1.286 1.242) 1.872 4.288 ( 1.030 -0.421 2.651) 2.875 6.547 ( 0.215 0.019 0.528) 0.571 9.029 ( -0.202 -0.136 1.919) 1.935 9.101 ( 0.434 0.193 -2.342) 2.389 23.021 ( 1.468 -0.343 1.038) 1.831 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 14.199 -2.262) 14.378 1.161 ( 0.000 15.389 -0.428) 15.395 1.294 ( 0.000 11.739 1.252) 11.806 1.647 ( 0.000 11.610 13.264) 17.628 1.761 ( 0.000 14.937 9.624) 17.769 2.044 ( -0.000 -7.087 2.205) 7.422 2.241 ( 0.000 0.826 1.602) 1.802 2.862 ( -0.000 -8.381 -2.214) 8.668 2.877 ( -0.000 -10.285 1.932) 10.465 3.104 ( -0.000 -4.454 3.670) 5.771 3.187 ( -0.000 -0.866 -0.886) 1.238 3.391 ( -0.000 -1.452 -6.238) 6.405 3.578 ( -0.000 -0.019 -0.956) 0.957 3.631 ( 0.000 2.356 -1.822) 2.979 3.953 ( -0.000 -2.248 1.075) 2.491 4.007 ( 0.000 1.193 0.289) 1.227 4.155 ( 0.000 7.798 -9.754) 12.487 6.611 ( -0.000 -2.736 1.870) 3.314 9.040 ( 0.000 0.758 0.219) 0.789 9.067 ( 0.000 0.796 -0.561) 0.974 23.410 ( -0.000 -10.287 3.276) 10.796 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 1.003 11.427 -4.045) 12.163 1.322 ( 3.302 8.163 0.302) 8.811 1.525 ( 8.446 13.694 2.640) 16.304 1.780 ( 2.016 0.164 9.027) 9.251 1.974 ( -1.653 8.079 14.662) 16.822 2.034 ( 6.149 2.168 -1.382) 6.665 2.298 ( 1.696 13.623 -4.463) 14.436 2.747 ( -3.214 -10.964 1.046) 11.473 2.760 ( -1.299 -7.225 -1.160) 7.432 2.982 ( -5.550 -5.094 1.495) 7.680 3.248 ( 2.503 1.452 -1.395) 3.213 3.343 ( 0.806 -3.865 -5.147) 6.487 3.499 ( -3.433 -0.028 0.219) 3.440 3.729 ( 4.081 -0.993 0.306) 4.211 3.909 ( -1.893 -0.674 -1.736) 2.655 4.009 ( -0.376 0.729 1.732) 1.917 4.205 ( 0.805 4.868 -5.628) 7.485 6.584 ( -0.820 -1.769 0.980) 2.182 9.034 ( -0.918 0.783 0.740) 1.415 9.087 ( 1.234 -0.198 -0.952) 1.571 23.290 ( -3.216 -8.767 2.196) 9.593 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 2.743 6.261 -2.591) 7.310 1.446 ( 3.826 3.922 -0.226) 5.484 1.759 ( -1.014 5.748 7.169) 9.245 1.890 ( 9.707 6.257 -3.012) 11.935 1.952 ( -4.172 -1.092 9.958) 10.851 2.248 ( 5.053 12.180 2.908) 13.503 2.537 ( 7.496 10.798 -4.683) 13.954 2.558 ( -5.256 -9.840 -0.218) 11.157 2.673 ( -0.750 -1.808 -0.241) 1.972 2.853 ( -3.379 -5.033 0.486) 6.082 3.230 ( -0.808 -1.297 -3.181) 3.529 3.335 ( 1.058 -2.042 -3.634) 4.300 3.487 ( 0.435 1.192 2.677) 2.962 3.714 ( -0.874 -5.263 0.574) 5.366 3.864 ( -2.804 0.462 -1.177) 3.076 4.033 ( 0.902 0.536 1.040) 1.478 4.239 ( 0.877 2.174 -2.271) 3.264 6.560 ( -0.692 -0.738 0.461) 1.112 9.034 ( -0.483 0.722 1.582) 1.804 9.092 ( 0.606 -0.757 -1.743) 1.995 23.153 ( -3.826 -6.294 1.174) 7.459 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 3.372 1.571 -1.170) 3.900 1.519 ( 1.213 -0.030 -1.353) 1.818 1.762 ( -5.095 -0.283 8.983) 10.331 1.886 ( -2.760 6.898 -0.259) 7.435 2.169 ( 5.817 11.744 -0.534) 13.116 2.385 ( -4.455 -5.351 -0.869) 7.017 2.413 ( -0.068 2.490 5.299) 5.856 2.574 ( 1.448 0.002 -1.219) 1.893 2.727 ( 1.760 -4.653 -3.023) 5.821 2.864 ( 5.429 6.546 -0.608) 8.526 3.216 ( 0.409 -1.629 -1.032) 1.971 3.304 ( 1.309 -2.466 -1.765) 3.303 3.506 ( -1.334 0.983 1.092) 1.985 3.632 ( -2.512 -3.543 -2.760) 5.146 3.839 ( 0.390 0.605 1.218) 1.415 4.036 ( -0.913 -0.276 -0.043) 0.955 4.262 ( 0.746 -0.023 0.251) 0.788 6.548 ( -0.291 -0.208 0.376) 0.519 9.040 ( -0.412 0.383 2.031) 2.108 9.085 ( 0.454 -0.514 -2.230) 2.333 23.047 ( -2.479 -3.708 0.627) 4.504 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 3.812 0.481 -2.078) 4.368 1.455 ( -5.207 -3.731 1.888) 6.678 1.702 ( -3.161 -1.956 7.320) 8.210 1.944 ( -3.794 11.688 -1.433) 12.372 2.189 ( -11.276 3.427 4.067) 12.467 2.357 ( 1.291 1.884 -2.829) 3.636 2.413 ( 2.635 -3.534 1.136) 4.552 2.603 ( 4.184 -2.709 1.192) 5.125 2.731 ( 1.441 -2.423 -6.210) 6.820 3.010 ( 2.520 8.522 4.077) 9.778 3.142 ( -3.640 -4.522 0.541) 5.830 3.357 ( 6.607 -4.606 -2.182) 8.344 3.485 ( -4.488 4.221 0.242) 6.166 3.553 ( 0.364 -1.295 -5.345) 5.511 3.893 ( 2.758 1.615 2.128) 3.840 4.001 ( -1.480 -1.554 -1.092) 2.408 4.271 ( 0.761 -0.898 1.401) 1.830 6.546 ( 0.006 -0.146 0.349) 0.378 9.038 ( -0.462 -0.561 1.036) 1.265 9.088 ( 0.612 0.583 -1.298) 1.549 23.000 ( 0.098 -1.577 0.607) 1.693 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 10.210 -4.793) 11.279 1.375 ( 0.000 6.663 0.102) 6.664 1.603 ( 0.000 14.471 4.802) 15.247 1.755 ( -0.000 -5.932 4.667) 7.548 2.003 ( -0.000 -0.868 4.039) 4.131 2.152 ( 0.000 15.099 6.661) 16.503 2.404 ( 0.000 13.713 -4.372) 14.393 2.641 ( -0.000 -10.389 -3.757) 11.047 2.694 ( -0.000 -6.805 1.192) 6.909 3.050 ( -0.000 -4.118 3.859) 5.644 3.154 ( -0.000 -1.331 -0.231) 1.350 3.341 ( -0.000 0.080 -3.008) 3.010 3.550 ( -0.000 -2.557 0.873) 2.702 3.655 ( 0.000 1.485 -1.303) 1.976 3.885 ( -0.000 -4.145 -1.330) 4.353 4.031 ( 0.000 0.926 -0.097) 0.931 4.235 ( 0.000 4.643 -3.143) 5.607 6.577 ( -0.000 -1.444 0.397) 1.497 9.051 ( 0.000 0.561 -0.772) 0.955 9.071 ( -0.000 -0.274 0.756) 0.805 23.234 ( -0.000 -8.397 1.292) 8.496 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -0.862 6.846 -2.581) 7.367 1.455 ( 1.326 4.969 1.540) 5.369 1.740 ( 5.713 -2.961 -0.353) 6.445 1.841 ( 5.502 11.512 4.802) 13.633 1.975 ( -0.278 -4.453 1.216) 4.624 2.337 ( 1.715 14.398 -0.183) 14.501 2.504 ( -1.200 -6.544 0.703) 6.690 2.544 ( 2.536 1.989 -2.661) 4.180 2.662 ( -0.303 1.797 0.769) 1.978 2.914 ( -7.030 -2.215 0.718) 7.406 3.244 ( 4.759 -2.406 0.857) 5.401 3.293 ( -3.286 2.127 -1.769) 4.295 3.490 ( -1.138 -1.552 1.046) 2.191 3.678 ( -0.358 -4.098 1.616) 4.419 3.861 ( 2.024 -1.311 -3.119) 3.943 4.030 ( -0.423 0.307 0.425) 0.673 4.261 ( -0.569 2.802 -1.301) 3.142 6.562 ( -0.334 -0.738 -0.047) 0.812 9.052 ( -0.114 0.624 0.006) 0.634 9.072 ( 0.149 -0.675 0.082) 0.696 23.141 ( -1.927 -6.414 0.466) 6.713 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 0.082 2.854 0.338) 2.875 1.510 ( 0.351 1.715 0.171) 1.759 1.836 ( -3.715 -4.858 -1.016) 6.200 1.877 ( 8.983 2.822 -1.356) 9.513 2.151 ( 8.282 10.804 2.631) 13.866 2.376 ( -3.408 -6.401 0.466) 7.266 2.477 ( 4.181 3.328 -4.239) 6.821 2.551 ( -2.574 -1.452 2.401) 3.808 2.688 ( -3.208 -0.207 2.459) 4.047 2.877 ( 2.567 8.346 -2.642) 9.122 3.207 ( -1.554 -0.397 0.313) 1.635 3.296 ( -2.231 -0.220 -0.353) 2.269 3.509 ( 1.570 -0.933 0.665) 1.944 3.601 ( -0.037 -5.628 2.451) 6.138 3.862 ( -1.111 1.372 -2.526) 3.082 4.031 ( 0.355 -1.360 0.911) 1.675 4.266 ( -0.602 1.184 -0.585) 1.451 6.551 ( -0.257 -0.268 -0.124) 0.391 9.059 ( -0.649 -0.249 1.805) 1.934 9.064 ( 0.635 0.149 -1.720) 1.840 23.050 ( -2.177 -3.897 0.010) 4.464 ======================= Grid point 265 (94/116) ======================= q-point: ( 0.80 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 1.385 2.399 -0.000) 2.771 1.485 ( -2.152 -3.728 -0.000) 4.305 1.738 ( -1.799 -3.117 -0.000) 3.599 2.064 ( 4.714 8.165 -0.000) 9.428 2.254 ( -1.457 -2.523 -0.000) 2.913 2.394 ( 3.191 5.528 0.000) 6.383 2.415 ( -4.258 -7.374 -0.000) 8.515 2.595 ( 3.138 5.435 -0.000) 6.276 2.601 ( -2.233 -3.868 0.000) 4.466 3.049 ( 4.908 8.500 -0.000) 9.815 3.200 ( -3.231 -5.595 -0.000) 6.461 3.210 ( -0.183 -0.317 0.000) 0.366 3.471 ( -0.292 -0.506 -0.000) 0.585 3.627 ( 0.387 0.671 -0.000) 0.775 3.860 ( 0.889 1.540 -0.000) 1.778 4.008 ( -1.133 -1.963 -0.000) 2.267 4.261 ( -0.234 -0.405 -0.000) 0.467 6.546 ( -0.109 -0.190 -0.000) 0.219 9.041 ( -0.579 -1.003 -0.000) 1.159 9.082 ( 0.612 1.060 -0.000) 1.223 22.992 ( -0.998 -1.729 -0.000) 1.997 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 0.000 7.823 -0.916) 7.876 1.481 ( 0.000 3.430 1.915) 3.929 1.643 ( -0.000 -5.883 0.497) 5.904 1.909 ( -0.000 -6.619 -6.783) 9.477 1.909 ( 0.000 11.039 2.779) 11.383 2.401 ( -0.000 -9.421 -2.997) 9.886 2.464 ( 0.000 12.139 -3.483) 12.629 2.533 ( 0.000 0.524 1.477) 1.567 2.746 ( 0.000 7.665 6.152) 9.829 2.985 ( -0.000 -4.055 0.985) 4.173 3.153 ( -0.000 -0.240 1.643) 1.660 3.329 ( 0.000 0.623 -2.384) 2.464 3.493 ( -0.000 -4.123 3.667) 5.518 3.682 ( 0.000 1.453 0.961) 1.742 3.791 ( -0.000 -2.316 -2.760) 3.603 4.039 ( 0.000 0.217 -1.031) 1.054 4.288 ( 0.000 1.569 -0.113) 1.573 6.558 ( -0.000 -0.452 -0.470) 0.652 9.051 ( 0.000 0.297 -1.691) 1.717 9.074 ( -0.000 -0.381 1.973) 2.009 23.098 ( -0.000 -4.994 -0.218) 4.999 ======================= Grid point 275 (96/116) ======================= q-point: ( 0.70 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -3.535 4.219 2.176) 5.919 1.524 ( -0.959 -1.925 0.405) 2.188 1.698 ( 10.879 1.628 -0.784) 11.028 1.797 ( -0.895 -6.084 -9.263) 11.118 2.076 ( 8.494 2.723 -0.934) 8.968 2.318 ( 0.054 -3.376 0.540) 3.419 2.492 ( -2.007 -1.600 -0.401) 2.598 2.606 ( -0.159 9.776 -1.230) 9.854 2.783 ( -4.597 -0.097 5.005) 6.797 2.915 ( -0.663 2.441 -1.092) 2.756 3.201 ( 1.834 -3.923 2.081) 4.805 3.341 ( 2.243 2.988 -1.809) 4.151 3.453 ( -1.401 -2.088 3.422) 4.247 3.626 ( -5.316 -1.534 2.565) 6.098 3.840 ( 4.040 1.328 -1.762) 4.604 4.026 ( -0.723 -0.542 -0.645) 1.110 4.290 ( -0.872 0.675 -0.514) 1.217 6.551 ( -0.121 -0.164 -0.561) 0.597 9.048 ( 0.221 -0.071 -1.949) 1.963 9.076 ( -0.259 0.058 2.293) 2.308 23.045 ( -1.208 -2.778 -0.612) 3.090 ======================= Grid point 287 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -0.000 -7.563 -3.748) 8.441 1.496 ( 0.000 4.485 4.043) 6.038 1.580 ( 0.000 2.083 1.822) 2.767 1.707 ( -0.000 -3.780 -11.345) 11.958 1.948 ( -0.000 -7.998 -5.374) 9.636 2.349 ( 0.000 5.977 2.850) 6.622 2.490 ( 0.000 -0.006 1.645) 1.645 2.712 ( 0.000 7.584 -2.505) 7.987 2.861 ( 0.000 -0.494 5.646) 5.668 2.909 ( -0.000 -2.609 -1.799) 3.169 3.099 ( -0.000 -7.794 2.908) 8.319 3.304 ( -0.000 -0.726 -5.035) 5.087 3.520 ( 0.000 3.881 6.832) 7.858 3.728 ( 0.000 1.309 3.004) 3.277 3.775 ( 0.000 1.722 0.011) 1.722 4.024 ( -0.000 -0.485 -2.131) 2.185 4.299 ( 0.000 0.303 -1.266) 1.302 6.549 ( -0.000 0.036 -0.711) 0.712 9.038 ( -0.000 0.037 -2.236) 2.236 9.089 ( 0.000 0.072 2.706) 2.707 23.033 ( -0.000 -0.835 -1.010) 1.310 ======================= Grid point 344 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 -0.000 11.330) 11.330 0.441 ( 0.000 -0.000 11.330) 11.330 1.068 ( 0.000 0.000 -6.024) 6.024 1.068 ( 0.000 0.000 -6.024) 6.024 1.428 ( 0.000 -0.000 31.167) 31.167 2.276 ( 0.000 -0.000 0.043) 0.043 2.528 ( 0.000 -0.000 3.733) 3.733 3.015 ( -0.000 -0.000 1.580) 1.580 3.015 ( 0.000 -0.000 1.580) 1.580 3.284 ( -0.000 0.000 -1.392) 1.392 3.284 ( 0.000 0.000 -1.392) 1.392 3.490 ( 0.000 -0.000 1.366) 1.366 3.532 ( -0.000 -0.000 0.426) 0.426 3.532 ( 0.000 -0.000 0.426) 0.426 3.875 ( -0.000 0.000 -21.458) 21.458 3.969 ( 0.000 0.000 -0.067) 0.067 3.969 ( 0.000 -0.000 -0.067) 0.067 6.712 ( 0.000 -0.000 3.555) 3.555 9.008 ( -0.000 -0.000 0.912) 0.912 9.008 ( 0.000 -0.000 0.912) 0.912 23.733 ( -0.000 0.000 -0.527) 0.527 ======================= Grid point 345 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 9.226 5.326 7.557) 13.061 0.830 ( 18.916 10.921 1.380) 21.886 1.163 ( 8.453 4.880 -5.008) 10.970 1.229 ( 15.185 8.767 -0.581) 17.544 1.585 ( 4.503 2.600 24.048) 24.603 2.203 ( -5.332 -3.079 0.279) 6.164 2.380 ( -10.190 -5.883 6.556) 13.470 2.923 ( -6.118 -3.532 1.942) 7.327 3.047 ( -3.450 -1.992 1.886) 4.407 3.246 ( 0.915 0.528 -1.891) 2.166 3.296 ( -1.374 -0.793 -1.510) 2.190 3.452 ( -2.718 -1.569 -5.042) 5.939 3.541 ( 1.961 1.132 1.179) 2.553 3.548 ( 1.988 1.148 0.003) 2.296 3.850 ( 1.402 0.810 -10.257) 10.384 3.972 ( 0.480 0.277 0.328) 0.644 4.046 ( 5.717 3.301 -5.398) 8.528 6.679 ( -3.178 -1.835 3.161) 4.844 9.003 ( -0.245 -0.142 1.155) 1.189 9.057 ( 2.694 1.555 -0.829) 3.219 23.620 ( -8.103 -4.678 2.115) 9.592 ======================= Grid point 346 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 11.479 6.627 3.042) 13.599 1.190 ( 11.495 6.636 -1.533) 13.361 1.403 ( 12.359 7.135 -3.180) 14.621 1.646 ( 14.926 8.617 10.903) 20.394 1.823 ( 6.204 3.582 7.402) 10.301 2.122 ( 2.582 1.491 2.640) 3.982 2.185 ( -6.455 -3.727 2.221) 7.777 2.758 ( -8.290 -4.786 2.373) 9.862 2.891 ( -8.385 -4.841 0.778) 9.714 3.222 ( -4.123 -2.380 -1.090) 4.884 3.273 ( 0.789 0.456 -1.265) 1.559 3.338 ( -4.131 -2.385 -5.949) 7.625 3.594 ( 1.399 0.808 -1.498) 2.203 3.606 ( 2.743 1.583 -1.128) 3.362 3.870 ( 1.068 0.616 -1.039) 1.612 3.990 ( 0.752 0.434 0.989) 1.316 4.144 ( 4.660 2.691 -5.219) 7.497 6.614 ( -2.811 -1.623 1.886) 3.754 9.006 ( -0.009 -0.005 1.552) 1.552 9.103 ( 1.449 0.836 -1.875) 2.513 23.419 ( -9.097 -5.252 2.680) 10.840 ======================= Grid point 347 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 10.826 6.251 0.702) 12.521 1.388 ( 6.177 3.566 0.038) 7.132 1.688 ( 12.028 6.945 -2.120) 14.050 1.776 ( -5.892 -3.402 1.674) 7.007 1.920 ( -4.011 -2.316 18.895) 19.454 2.111 ( 9.849 5.686 -5.087) 12.458 2.479 ( 17.287 9.980 -3.536) 20.272 2.561 ( -8.876 -5.124 2.512) 10.552 2.712 ( -5.460 -3.152 0.059) 6.305 3.106 ( -5.121 -2.956 -0.519) 5.936 3.201 ( -3.611 -2.085 -2.522) 4.873 3.303 ( 0.271 0.156 -0.970) 1.019 3.600 ( -0.184 -0.106 -1.822) 1.834 3.662 ( 2.399 1.385 -1.966) 3.397 3.838 ( -3.359 -1.939 -0.488) 3.909 4.010 ( 0.442 0.255 1.546) 1.628 4.234 ( 3.651 2.108 -1.642) 4.524 6.568 ( -1.489 -0.860 1.002) 1.990 9.014 ( 0.148 0.086 1.975) 1.982 9.113 ( 0.206 0.119 -2.326) 2.338 23.229 ( -7.471 -4.314 1.700) 8.793 ======================= Grid point 348 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 8.371 4.833 -1.330) 9.758 1.504 ( 3.966 2.290 -1.104) 4.710 1.635 ( -6.255 -3.611 1.316) 7.342 1.794 ( -7.613 -4.395 11.957) 14.841 1.926 ( 7.377 4.259 0.050) 8.518 2.376 ( -6.519 -3.764 1.098) 7.608 2.425 ( 13.096 7.561 2.093) 15.266 2.547 ( -3.035 -1.752 -1.187) 3.699 2.841 ( 8.099 4.676 -8.190) 12.431 2.988 ( -4.563 -2.634 0.525) 5.295 3.156 ( 0.183 0.106 1.003) 1.025 3.300 ( -0.492 -0.284 2.374) 2.441 3.552 ( -2.755 -1.590 -5.728) 6.552 3.703 ( 1.840 1.062 -2.570) 3.334 3.765 ( -1.465 -0.846 0.807) 1.874 4.022 ( -0.051 -0.030 1.914) 1.915 4.287 ( 0.988 0.570 0.394) 1.207 6.550 ( -0.451 -0.260 0.812) 0.964 9.027 ( 0.173 0.100 2.248) 2.257 9.101 ( -0.188 -0.108 -2.656) 2.664 23.091 ( -4.430 -2.558 1.047) 5.221 ======================= Grid point 355 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 12.647 3.596) 13.148 0.773 ( 0.000 20.144 3.252) 20.405 1.087 ( 0.000 7.415 -3.247) 8.095 1.268 ( 0.000 20.102 -2.290) 20.232 1.666 ( 0.000 3.447 19.888) 20.185 2.200 ( -0.000 -6.686 0.213) 6.689 2.410 ( -0.000 -11.391 8.039) 13.942 2.995 ( -0.000 -4.717 -0.847) 4.792 3.036 ( -0.000 -1.247 3.456) 3.674 3.203 ( -0.000 -3.931 1.959) 4.392 3.240 ( -0.000 -6.496 -1.571) 6.683 3.391 ( -0.000 -1.708 -6.427) 6.650 3.562 ( 0.000 1.086 0.805) 1.352 3.573 ( 0.000 2.488 -0.865) 2.634 3.885 ( 0.000 11.613 -15.335) 19.236 3.982 ( 0.000 1.068 1.052) 1.499 3.983 ( 0.000 1.068 -0.113) 1.074 6.691 ( -0.000 -3.653 2.688) 4.536 9.026 ( 0.000 0.639 0.273) 0.695 9.035 ( 0.000 1.831 0.188) 1.841 23.628 ( -0.000 -8.789 1.484) 8.913 ======================= Grid point 356 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 2.861 12.639 1.153) 13.010 1.089 ( 9.458 13.699 -1.253) 16.694 1.274 ( 9.461 10.294 -1.193) 14.032 1.586 ( 9.997 19.782 3.028) 22.371 1.814 ( 4.451 6.551 11.120) 13.652 2.106 ( -1.617 -5.240 -0.098) 5.485 2.270 ( -6.138 -7.831 6.717) 12.005 2.869 ( -6.029 -4.367 0.993) 7.510 2.975 ( -5.407 -7.444 1.456) 9.315 3.116 ( -0.220 -9.098 -0.965) 9.152 3.233 ( 1.810 -0.788 -0.791) 2.127 3.372 ( 0.808 -0.771 -7.057) 7.145 3.512 ( -1.617 -1.387 1.146) 2.419 3.690 ( 3.560 5.256 0.011) 6.348 3.869 ( -2.506 3.960 -3.943) 6.124 4.001 ( -0.232 1.335 1.595) 2.093 4.073 ( 4.629 4.173 -5.414) 8.256 6.642 ( -1.946 -3.166 1.724) 4.097 9.021 ( -0.645 0.711 0.921) 1.331 9.076 ( 1.670 0.911 -0.985) 2.143 23.487 ( -5.265 -9.013 1.874) 10.605 ======================= Grid point 357 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 6.839 9.031 0.462) 11.337 1.331 ( 6.354 7.188 -0.800) 9.627 1.566 ( 9.886 11.127 -0.807) 14.906 1.854 ( -0.304 -0.509 0.421) 0.727 1.978 ( 4.693 12.216 11.674) 17.537 2.099 ( -5.212 -5.066 2.542) 7.700 2.262 ( 15.075 10.781 -3.866) 18.932 2.707 ( -9.185 -3.178 2.336) 9.996 2.772 ( -6.642 -7.165 -0.334) 9.775 3.012 ( -0.032 -10.164 -1.093) 10.223 3.256 ( 2.626 -1.926 -1.164) 3.458 3.325 ( -3.517 1.853 -5.539) 6.818 3.501 ( 1.744 -2.579 0.913) 3.245 3.742 ( -2.169 4.048 -0.410) 4.610 3.864 ( -1.189 -0.932 0.771) 1.696 4.016 ( 0.183 0.990 1.002) 1.420 4.173 ( 4.442 3.139 -2.912) 6.169 6.588 ( -1.614 -1.724 0.825) 2.502 9.026 ( -0.175 0.611 1.523) 1.650 9.095 ( 0.695 -0.109 -1.724) 1.862 23.301 ( -6.334 -7.297 1.250) 9.743 ======================= Grid point 358 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 7.049 3.937 0.015) 8.074 1.477 ( 4.471 4.198 -2.021) 6.457 1.713 ( -3.907 1.984 3.706) 5.739 1.888 ( 2.498 6.036 -1.834) 6.785 1.947 ( -4.781 0.867 5.554) 7.379 2.295 ( 10.357 9.303 4.579) 14.655 2.501 ( -8.166 -3.418 1.236) 8.939 2.552 ( 1.230 0.169 -2.543) 2.830 2.698 ( 7.406 3.714 -4.912) 9.632 2.913 ( 0.851 -9.088 0.833) 9.166 3.260 ( -2.475 0.559 -1.717) 3.064 3.284 ( 0.958 0.963 -0.420) 1.422 3.503 ( 0.693 -2.475 -1.013) 2.763 3.704 ( -3.128 -1.931 -2.786) 4.613 3.824 ( -2.186 1.260 2.799) 3.768 4.029 ( -0.108 0.493 0.593) 0.779 4.257 ( 2.896 0.773 -0.369) 3.020 6.559 ( -0.679 -0.630 0.562) 1.084 9.037 ( -0.018 0.551 1.955) 2.031 9.089 ( 0.058 -0.573 -2.220) 2.293 23.140 ( -4.805 -4.909 0.668) 6.902 ======================= Grid point 367 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 11.797 -4.054) 12.474 1.157 ( 0.000 15.028 0.111) 15.029 1.321 ( 0.000 14.177 3.159) 14.524 1.716 ( 0.000 19.061 1.936) 19.159 1.870 ( 0.000 5.026 5.314) 7.315 2.086 ( -0.000 -0.695 4.281) 4.337 2.267 ( -0.000 -6.564 1.901) 6.834 2.829 ( -0.000 -9.055 -3.247) 9.619 2.892 ( -0.000 -10.882 0.552) 10.896 3.152 ( -0.000 -4.013 4.225) 5.827 3.188 ( -0.000 -1.281 2.057) 2.423 3.323 ( -0.000 -0.197 -4.897) 4.901 3.576 ( 0.000 0.052 0.432) 0.435 3.611 ( 0.000 2.167 -1.365) 2.561 3.935 ( -0.000 -0.006 -4.452) 4.452 4.007 ( 0.000 1.283 -0.287) 1.315 4.081 ( 0.000 8.173 -1.859) 8.382 6.629 ( -0.000 -3.401 0.922) 3.524 9.037 ( 0.000 0.549 -0.742) 0.923 9.068 ( 0.000 0.941 0.772) 1.217 23.436 ( -0.000 -10.378 1.200) 10.447 ======================= Grid point 368 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 2.361 10.408 -2.486) 10.958 1.323 ( 3.313 8.819 0.274) 9.424 1.551 ( 6.993 14.761 1.753) 16.428 1.842 ( 0.511 -1.353 2.653) 3.021 2.020 ( 7.754 8.396 -0.265) 11.432 2.134 ( -2.292 -1.043 7.373) 7.791 2.233 ( 1.188 14.164 -4.535) 14.920 2.735 ( 0.547 -10.275 -2.266) 10.536 2.763 ( -3.025 -8.641 0.994) 9.209 2.997 ( -7.215 -4.644 1.261) 8.673 3.247 ( -1.417 1.487 1.016) 2.292 3.297 ( 2.292 -2.338 -1.769) 3.722 3.505 ( -2.370 -0.148 0.305) 2.395 3.735 ( 4.877 -0.456 0.666) 4.943 3.884 ( -1.633 -0.882 -2.354) 2.997 4.022 ( 0.380 0.434 0.225) 0.619 4.162 ( 0.838 6.093 -1.335) 6.294 6.592 ( -0.836 -2.211 0.203) 2.373 9.038 ( -0.001 0.591 -0.343) 0.684 9.082 ( 0.252 0.045 0.381) 0.459 23.305 ( -3.243 -9.099 0.487) 9.672 ======================= Grid point 369 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 3.487 6.039 -0.000) 6.973 1.443 ( 2.623 4.544 -0.000) 5.247 1.833 ( 6.435 11.146 -0.000) 12.870 1.837 ( 0.374 0.648 -0.000) 0.749 2.014 ( -1.937 -3.355 -0.000) 3.874 2.280 ( 6.424 11.127 -0.000) 12.849 2.499 ( 7.759 13.438 -0.000) 15.517 2.557 ( -5.695 -9.865 -0.000) 11.391 2.671 ( -2.014 -3.489 -0.000) 4.028 2.856 ( -2.987 -5.173 -0.000) 5.973 3.210 ( -0.630 -1.092 -0.000) 1.261 3.312 ( -0.251 -0.436 -0.000) 0.503 3.504 ( 0.678 1.174 -0.000) 1.356 3.718 ( -2.575 -4.460 -0.000) 5.150 3.857 ( -0.526 -0.911 -0.000) 1.051 4.039 ( 0.398 0.690 -0.000) 0.797 4.225 ( 1.536 2.660 -0.000) 3.071 6.563 ( -0.553 -0.958 -0.000) 1.106 9.047 ( 0.378 0.655 0.000) 0.757 9.078 ( -0.358 -0.621 -0.000) 0.717 23.160 ( -3.779 -6.545 -0.000) 7.557 ======================= Grid point 379 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 11.128 -2.896) 11.498 1.380 ( 0.000 7.248 0.784) 7.290 1.653 ( 0.000 14.493 3.748) 14.970 1.782 ( -0.000 -7.104 0.509) 7.122 2.036 ( -0.000 -2.660 2.032) 3.347 2.137 ( 0.000 10.513 -10.119) 14.592 2.418 ( 0.000 17.683 6.001) 18.674 2.598 ( -0.000 -10.474 -3.584) 11.070 2.707 ( -0.000 -6.615 0.849) 6.670 3.088 ( -0.000 -4.988 2.514) 5.586 3.165 ( -0.000 -1.785 2.479) 3.055 3.311 ( 0.000 0.689 -1.971) 2.089 3.573 ( -0.000 -1.589 2.638) 3.079 3.648 ( 0.000 2.061 0.268) 2.079 3.856 ( -0.000 -4.219 -2.860) 5.097 4.025 ( 0.000 0.788 -0.929) 1.218 4.220 ( 0.000 5.269 0.353) 5.281 6.577 ( -0.000 -1.756 -0.388) 1.799 9.037 ( 0.000 0.379 -1.698) 1.740 9.087 ( 0.000 -0.027 1.915) 1.915 23.240 ( -0.000 -8.702 -0.252) 8.706 ======================= Grid point 462 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 -0.000 8.031) 8.031 0.557 ( 0.000 -0.000 8.031) 8.031 0.999 ( -0.000 0.000 -5.373) 5.373 0.999 ( 0.000 0.000 -5.373) 5.373 1.707 ( 0.000 -0.000 15.920) 15.920 2.277 ( 0.000 -0.000 0.009) 0.009 2.610 ( 0.000 -0.000 9.525) 9.525 3.031 ( 0.000 -0.000 1.073) 1.073 3.031 ( 0.000 -0.000 1.073) 1.073 3.270 ( 0.000 0.000 -0.937) 0.937 3.270 ( 0.000 0.000 -0.937) 0.937 3.485 ( -0.000 0.000 -3.645) 3.645 3.536 ( 0.000 -0.000 0.246) 0.246 3.536 ( 0.000 -0.000 0.246) 0.246 3.645 ( -0.000 0.000 -14.761) 14.761 3.968 ( -0.000 0.000 -0.042) 0.042 3.968 ( 0.000 0.000 -0.042) 0.042 6.746 ( 0.000 -0.000 2.099) 2.099 9.017 ( -0.000 -0.000 0.563) 0.563 9.017 ( 0.000 -0.000 0.563) 0.563 23.728 ( -0.000 0.000 -0.325) 0.325 ======================= Grid point 463 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 7.222 4.170 6.235) 10.413 0.831 ( 15.336 8.854 -1.068) 17.741 1.106 ( 9.240 5.334 -4.411) 11.545 1.228 ( 18.881 10.901 0.575) 21.809 1.782 ( 2.404 1.388 9.314) 9.719 2.204 ( -5.281 -3.049 -0.056) 6.098 2.471 ( -10.846 -6.262 7.438) 14.566 2.949 ( -5.841 -3.372 2.387) 7.155 3.064 ( -3.359 -1.939 1.270) 4.081 3.239 ( -0.012 -0.007 0.083) 0.084 3.270 ( -1.304 -0.753 -2.803) 3.182 3.364 ( -2.682 -1.548 -8.642) 9.180 3.553 ( 1.572 0.907 0.653) 1.929 3.558 ( 0.432 0.250 1.520) 1.600 3.749 ( 7.651 4.417 -4.976) 10.139 3.976 ( 0.739 0.427 0.399) 0.942 4.010 ( 3.137 1.811 -1.737) 4.017 6.707 ( -3.305 -1.908 1.504) 4.101 9.016 ( -0.017 -0.010 0.988) 0.989 9.049 ( 1.905 1.100 -0.684) 2.304 23.635 ( -7.058 -4.075 0.637) 8.175 ======================= Grid point 464 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 10.135 5.851 4.114) 12.405 1.167 ( 12.382 7.149 -1.669) 14.394 1.362 ( 12.845 7.416 -3.664) 15.278 1.715 ( 18.469 10.663 2.217) 21.441 1.884 ( 1.416 0.818 2.295) 2.818 2.123 ( 3.860 2.229 -1.845) 4.824 2.249 ( -9.530 -5.502 5.555) 12.327 2.791 ( -8.172 -4.718 3.181) 9.958 2.894 ( -8.815 -5.089 -0.034) 10.179 3.196 ( -3.625 -2.093 -3.147) 5.237 3.244 ( -2.186 -1.262 -6.364) 6.846 3.285 ( 0.096 0.055 0.940) 0.947 3.583 ( 0.802 0.463 -0.623) 1.116 3.601 ( 2.129 1.229 0.294) 2.476 3.882 ( 1.888 1.090 3.240) 3.905 4.001 ( 1.013 0.585 0.759) 1.394 4.095 ( 5.447 3.145 -3.140) 7.030 6.630 ( -3.109 -1.795 0.707) 3.658 9.024 ( 0.221 0.128 1.419) 1.442 9.082 ( 1.096 0.633 -1.552) 2.003 23.439 ( -9.033 -5.215 0.718) 10.456 ======================= Grid point 474 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 8.946 -1.683) 9.103 0.809 ( 0.000 17.073 2.704) 17.286 1.072 ( 0.000 10.011 0.925) 10.054 1.242 ( 0.000 22.477 -1.884) 22.556 1.808 ( 0.000 2.273 4.684) 5.206 2.203 ( -0.000 -6.368 0.191) 6.371 2.496 ( -0.000 -12.347 4.189) 13.038 2.976 ( -0.000 -5.969 -2.127) 6.336 3.071 ( -0.000 -2.436 1.304) 2.763 3.227 ( -0.000 -4.023 0.682) 4.081 3.234 ( -0.000 -2.340 3.085) 3.872 3.327 ( -0.000 -1.931 -3.101) 3.653 3.562 ( 0.000 1.943 -0.932) 2.155 3.569 ( 0.000 0.097 -0.060) 0.115 3.755 ( 0.000 12.240 -6.127) 13.688 3.981 ( 0.000 1.046 -0.314) 1.092 3.995 ( 0.000 2.099 1.115) 2.377 6.712 ( -0.000 -3.790 0.727) 3.859 9.025 ( 0.000 0.333 -0.443) 0.554 9.041 ( 0.000 1.726 0.643) 1.842 23.637 ( -0.000 -7.966 0.287) 7.971 ======================= Grid point 475 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 5.445 9.431 -0.000) 10.890 1.080 ( 8.319 14.409 -0.000) 16.638 1.267 ( 7.160 12.401 -0.000) 14.319 1.602 ( 11.983 20.755 -0.000) 23.966 1.878 ( 3.123 5.410 -0.000) 6.247 2.105 ( -2.754 -4.770 -0.000) 5.508 2.322 ( -5.577 -9.659 -0.000) 11.154 2.875 ( -3.340 -5.785 -0.000) 6.680 2.986 ( -5.014 -8.685 -0.000) 10.029 3.104 ( -3.684 -6.381 -0.000) 7.368 3.236 ( -0.089 -0.153 -0.000) 0.177 3.321 ( -0.030 -0.052 0.000) 0.060 3.520 ( -0.920 -1.593 -0.000) 1.840 3.690 ( 3.231 5.597 -0.000) 6.462 3.842 ( 2.173 3.763 -0.000) 4.346 4.016 ( 0.369 0.639 -0.000) 0.738 4.037 ( 2.729 4.726 0.000) 5.458 6.652 ( -1.975 -3.421 -0.000) 3.950 9.027 ( 0.191 0.331 -0.000) 0.382 9.069 ( 0.710 1.229 -0.000) 1.419 23.497 ( -5.140 -8.904 -0.000) 10.281 ======================= Grid point 586 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 -0.000 0.000) 0.000 0.609 ( 0.000 -0.000 0.000) 0.000 0.962 ( 0.000 -0.000 0.000) 0.000 0.962 ( 0.000 -0.000 0.000) 0.000 1.797 ( 0.000 -0.000 0.000) 0.000 2.277 ( 0.000 -0.000 0.000) 0.000 2.686 ( 0.000 -0.000 0.000) 0.000 3.037 ( 0.000 -0.000 0.000) 0.000 3.037 ( 0.000 -0.000 0.000) 0.000 3.265 ( -0.000 -0.000 0.000) 0.000 3.265 ( 0.000 -0.000 0.000) 0.000 3.428 ( 0.000 -0.000 0.000) 0.000 3.538 ( 0.000 -0.000 0.000) 0.000 3.538 ( 0.000 -0.000 0.000) 0.000 3.576 ( 0.000 -0.000 0.000) 0.000 3.968 ( 0.000 -0.000 0.000) 0.000 3.968 ( 0.000 -0.000 0.000) 0.000 6.758 ( 0.000 -0.000 0.000) 0.000 9.021 ( 0.000 -0.000 0.000) 0.000 9.021 ( 0.000 -0.000 0.000) 0.000 23.726 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21000 10.0 133.337 133.337 211.597 -0.000 -0.000 0.000 3/21000 20.0 34.497 34.497 50.806 -0.000 -0.000 0.000 3/21000 30.0 15.307 15.307 20.358 -0.000 -0.000 0.000 3/21000 40.0 9.433 9.433 11.527 -0.000 -0.000 0.000 3/21000 50.0 6.922 6.922 7.902 -0.000 -0.000 0.000 3/21000 60.0 8.077 8.077 6.821 -0.000 -0.000 0.000 3/21000 70.0 32.811 32.811 13.819 0.000 -0.000 0.000 3/21000 80.0 163.641 163.641 54.996 0.000 -0.000 0.000 3/21000 90.0 600.085 600.085 194.337 0.000 -0.000 0.000 3/21000 100.0 1677.451 1677.451 539.960 0.000 -0.000 0.000 3/21000 110.0 3827.665 3827.665 1231.707 0.000 -0.000 0.000 3/21000 120.0 7502.123 7502.123 2416.291 0.000 -0.000 0.000 3/21000 130.0 13092.585 13092.585 4221.596 0.000 -0.000 0.000 3/21000 140.0 20875.698 20875.698 6738.513 0.000 -0.000 0.000 3/21000 150.0 30989.109 30989.109 10012.958 0.000 -0.000 0.000 3/21000 160.0 43434.630 43434.630 14046.702 0.000 -0.000 0.000 3/21000 170.0 58098.920 58098.920 18803.948 0.000 -0.000 0.000 3/21000 180.0 74782.260 74782.260 24220.595 0.000 -0.000 0.000 3/21000 190.0 93228.412 93228.412 30213.915 0.000 -0.000 0.000 3/21000 200.0 113151.326 113151.326 36691.237 0.000 -0.000 0.000 3/21000 210.0 134256.710 134256.710 43556.996 0.000 -0.000 0.000 3/21000 220.0 156258.039 156258.039 50717.971 0.000 -0.000 0.000 3/21000 230.0 178887.442 178887.442 58086.874 0.000 -0.000 0.000 3/21000 240.0 201902.314 201902.314 65584.536 0.000 -0.000 0.000 3/21000 250.0 225088.625 225088.625 73141.023 0.000 -0.000 0.000 3/21000 260.0 248261.804 248261.804 80695.948 0.000 -0.000 0.000 3/21000 270.0 271265.970 271265.970 88198.241 0.000 -0.000 0.000 3/21000 280.0 293972.109 293972.109 95605.579 0.000 -0.000 0.000 3/21000 290.0 316275.654 316275.654 102883.605 0.000 -0.000 0.000 3/21000 300.0 338093.788 338093.788 110005.059 0.000 -0.000 0.000 3/21000 310.0 359362.700 359362.700 116948.890 0.000 -0.000 0.000 3/21000 320.0 380034.939 380034.939 123699.399 0.000 -0.000 0.000 3/21000 330.0 400076.942 400076.942 130245.434 0.000 -0.000 0.000 3/21000 340.0 419466.804 419466.804 136579.663 0.000 -0.000 0.000 3/21000 350.0 438192.288 438192.288 142697.926 0.000 -0.000 0.000 3/21000 360.0 456249.081 456249.081 148598.667 0.000 -0.000 0.000 3/21000 370.0 473639.291 473639.291 154282.441 0.000 -0.000 0.000 3/21000 380.0 490370.160 490370.160 159751.494 0.000 -0.000 0.000 3/21000 390.0 506452.968 506452.968 165009.405 0.000 -0.000 0.000 3/21000 400.0 521902.118 521902.118 170060.782 0.000 -0.000 0.000 3/21000 410.0 536734.367 536734.367 174911.018 0.000 -0.000 0.000 3/21000 420.0 550968.189 550968.189 179566.073 0.000 -0.000 0.000 3/21000 430.0 564623.257 564623.257 184032.310 0.000 -0.000 0.000 3/21000 440.0 577720.009 577720.009 188316.349 0.000 -0.000 0.000 3/21000 450.0 590279.303 590279.303 192424.956 0.000 -0.000 0.000 3/21000 460.0 602322.143 602322.143 196364.948 0.000 -0.000 0.000 3/21000 470.0 613869.450 613869.450 200143.126 0.000 -0.000 0.000 3/21000 480.0 624941.893 624941.893 203766.209 0.000 -0.000 0.000 3/21000 490.0 635559.748 635559.748 207240.794 0.000 -0.000 0.000 3/21000 500.0 645742.803 645742.803 210573.323 0.000 -0.000 0.000 3/21000 510.0 655510.275 655510.275 213770.054 0.000 -0.000 0.000 3/21000 520.0 664880.757 664880.757 216837.045 0.000 -0.000 0.000 3/21000 530.0 673872.183 673872.183 219780.141 0.000 -0.000 0.000 3/21000 540.0 682501.804 682501.804 222604.966 0.000 -0.000 0.000 3/21000 550.0 690786.178 690786.178 225316.919 0.000 -0.000 0.000 3/21000 560.0 698741.164 698741.164 227921.176 0.000 -0.000 0.000 3/21000 570.0 706381.932 706381.932 230422.684 0.000 -0.000 0.000 3/21000 580.0 713722.972 713722.972 232826.173 0.000 -0.000 0.000 3/21000 590.0 720778.108 720778.108 235136.155 0.000 -0.000 0.000 3/21000 600.0 727560.515 727560.515 237356.933 0.000 -0.000 0.000 3/21000 610.0 734082.745 734082.745 239492.604 0.000 -0.000 0.000 3/21000 620.0 740356.742 740356.742 241547.069 0.000 -0.000 0.000 3/21000 630.0 746393.870 746393.870 243524.040 0.000 -0.000 0.000 3/21000 640.0 752204.935 752204.935 245427.048 0.000 -0.000 0.000 3/21000 650.0 757800.208 757800.208 247259.449 0.000 -0.000 0.000 3/21000 660.0 763189.452 763189.452 249024.433 0.000 -0.000 0.000 3/21000 670.0 768381.943 768381.943 250725.030 0.000 -0.000 0.000 3/21000 680.0 773386.493 773386.493 252364.123 0.000 -0.000 0.000 3/21000 690.0 778211.474 778211.474 253944.446 0.000 -0.000 0.000 3/21000 700.0 782864.840 782864.840 255468.601 0.000 -0.000 0.000 3/21000 710.0 787354.147 787354.147 256939.057 0.000 -0.000 0.000 3/21000 720.0 791686.572 791686.572 258358.163 0.000 -0.000 0.000 3/21000 730.0 795868.936 795868.936 259728.147 0.000 -0.000 0.000 3/21000 740.0 799907.720 799907.720 261051.130 0.000 -0.000 0.000 3/21000 750.0 803809.083 803809.083 262329.126 0.000 -0.000 0.000 3/21000 760.0 807578.881 807578.881 263564.049 0.000 -0.000 0.000 3/21000 770.0 811222.681 811222.681 264757.722 0.000 -0.000 0.000 3/21000 780.0 814745.775 814745.775 265911.876 0.000 -0.000 0.000 3/21000 790.0 818153.198 818153.198 267028.156 0.000 -0.000 0.000 3/21000 800.0 821449.740 821449.740 268108.132 0.000 -0.000 0.000 3/21000 810.0 824639.958 824639.958 269153.292 0.000 -0.000 0.000 3/21000 820.0 827728.191 827728.191 270165.058 0.000 -0.000 0.000 3/21000 830.0 830718.569 830718.569 271144.781 0.000 -0.000 0.000 3/21000 840.0 833615.025 833615.025 272093.748 0.000 -0.000 0.000 3/21000 850.0 836421.306 836421.306 273013.184 0.000 -0.000 0.000 3/21000 860.0 839140.983 839140.983 273904.259 0.000 -0.000 0.000 3/21000 870.0 841777.459 841777.459 274768.085 0.000 -0.000 0.000 3/21000 880.0 844333.978 844333.978 275605.726 0.000 -0.000 0.000 3/21000 890.0 846813.634 846813.634 276418.194 0.000 -0.000 0.000 3/21000 900.0 849219.380 849219.380 277206.454 0.000 -0.000 0.000 3/21000 910.0 851554.032 851554.032 277971.430 0.000 -0.000 0.000 3/21000 920.0 853820.279 853820.279 278714.001 0.000 -0.000 0.000 3/21000 930.0 856020.689 856020.689 279435.008 0.000 -0.000 0.000 3/21000 940.0 858157.714 858157.714 280135.253 0.000 -0.000 0.000 3/21000 950.0 860233.697 860233.697 280815.504 0.000 -0.000 0.000 3/21000 960.0 862250.877 862250.877 281476.494 0.000 -0.000 0.000 3/21000 970.0 864211.396 864211.396 282118.923 0.000 -0.000 0.000 3/21000 980.0 866117.300 866117.300 282743.462 0.000 -0.000 0.000 3/21000 990.0 867970.547 867970.547 283350.753 0.000 -0.000 0.000 3/21000 1000.0 869773.013 869773.013 283941.408 0.000 -0.000 0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:16:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|