----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:08:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.243417940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.243417940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.018274390000000 Atomic positions (fractional): *1 N 0.86571681625976 0.36571681625976 0.50000000000000 14.007 2 N 0.63428318374024 0.86571681625976 0.50000000000000 14.007 3 N 0.36571681625976 0.13428318374024 0.50000000000000 14.007 4 N 0.13428318374024 0.63428318374024 0.50000000000000 14.007 *5 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 *7 Rb 0.00000000000000 0.00000000000000 0.26249638120858 85.468 8 Rb 0.00000000000000 0.00000000000000 0.73750361879142 85.468 9 Rb 0.50000000000000 0.50000000000000 0.73750361879142 85.468 10 Rb 0.50000000000000 0.50000000000000 0.26249638120858 85.468 *11 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 12 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.243417940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.243417940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.018274390000000 Atomic positions (fractional): *1 N 0.86571681625976 0.36571681625976 0.50000000000000 14.007 > 1 2 N 0.63428318374024 0.86571681625976 0.50000000000000 14.007 > 2 3 N 0.36571681625976 0.13428318374024 0.50000000000000 14.007 > 3 4 N 0.13428318374024 0.63428318374024 0.50000000000000 14.007 > 4 *5 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 5 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 6 *7 Rb 0.00000000000000 0.00000000000000 0.26249638120858 85.468 > 7 8 Rb 0.00000000000000 0.00000000000000 0.73750361879142 85.468 > 8 9 Rb 0.50000000000000 0.50000000000000 0.73750361879142 85.468 > 9 10 Rb 0.50000000000000 0.50000000000000 0.26249638120858 85.468 > 10 *11 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 11 12 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.486835879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.486835879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.036548780000000 Atomic positions (fractional): *1 N 0.43285840812988 0.18285840812988 0.25000000000000 14.007 > 1 2 N 0.93285840812988 0.18285840812988 0.25000000000000 14.007 > 1 3 N 0.43285840812988 0.68285840812988 0.25000000000000 14.007 > 1 4 N 0.93285840812988 0.68285840812988 0.25000000000000 14.007 > 1 5 N 0.43285840812988 0.18285840812988 0.75000000000000 14.007 > 1 6 N 0.93285840812988 0.18285840812988 0.75000000000000 14.007 > 1 7 N 0.43285840812988 0.68285840812988 0.75000000000000 14.007 > 1 8 N 0.93285840812988 0.68285840812988 0.75000000000000 14.007 > 1 9 N 0.31714159187012 0.43285840812988 0.25000000000000 14.007 > 2 10 N 0.81714159187012 0.43285840812988 0.25000000000000 14.007 > 2 11 N 0.31714159187012 0.93285840812988 0.25000000000000 14.007 > 2 12 N 0.81714159187012 0.93285840812988 0.25000000000000 14.007 > 2 13 N 0.31714159187012 0.43285840812988 0.75000000000000 14.007 > 2 14 N 0.81714159187012 0.43285840812988 0.75000000000000 14.007 > 2 15 N 0.31714159187012 0.93285840812988 0.75000000000000 14.007 > 2 16 N 0.81714159187012 0.93285840812988 0.75000000000000 14.007 > 2 17 N 0.18285840812988 0.06714159187012 0.25000000000000 14.007 > 3 18 N 0.68285840812988 0.06714159187012 0.25000000000000 14.007 > 3 19 N 0.18285840812988 0.56714159187012 0.25000000000000 14.007 > 3 20 N 0.68285840812988 0.56714159187012 0.25000000000000 14.007 > 3 21 N 0.18285840812988 0.06714159187012 0.75000000000000 14.007 > 3 22 N 0.68285840812988 0.06714159187012 0.75000000000000 14.007 > 3 23 N 0.18285840812988 0.56714159187012 0.75000000000000 14.007 > 3 24 N 0.68285840812988 0.56714159187012 0.75000000000000 14.007 > 3 25 N 0.06714159187012 0.31714159187012 0.25000000000000 14.007 > 4 26 N 0.56714159187012 0.31714159187012 0.25000000000000 14.007 > 4 27 N 0.06714159187012 0.81714159187012 0.25000000000000 14.007 > 4 28 N 0.56714159187012 0.81714159187012 0.25000000000000 14.007 > 4 29 N 0.06714159187012 0.31714159187012 0.75000000000000 14.007 > 4 30 N 0.56714159187012 0.31714159187012 0.75000000000000 14.007 > 4 31 N 0.06714159187012 0.81714159187012 0.75000000000000 14.007 > 4 32 N 0.56714159187012 0.81714159187012 0.75000000000000 14.007 > 4 *33 N 0.00000000000000 0.25000000000000 0.25000000000000 14.007 > 5 34 N 0.50000000000000 0.25000000000000 0.25000000000000 14.007 > 5 35 N 0.00000000000000 0.75000000000000 0.25000000000000 14.007 > 5 36 N 0.50000000000000 0.75000000000000 0.25000000000000 14.007 > 5 37 N 0.00000000000000 0.25000000000000 0.75000000000000 14.007 > 5 38 N 0.50000000000000 0.25000000000000 0.75000000000000 14.007 > 5 39 N 0.00000000000000 0.75000000000000 0.75000000000000 14.007 > 5 40 N 0.50000000000000 0.75000000000000 0.75000000000000 14.007 > 5 41 N 0.25000000000000 0.00000000000000 0.25000000000000 14.007 > 6 42 N 0.75000000000000 0.00000000000000 0.25000000000000 14.007 > 6 43 N 0.25000000000000 0.50000000000000 0.25000000000000 14.007 > 6 44 N 0.75000000000000 0.50000000000000 0.25000000000000 14.007 > 6 45 N 0.25000000000000 0.00000000000000 0.75000000000000 14.007 > 6 46 N 0.75000000000000 0.00000000000000 0.75000000000000 14.007 > 6 47 N 0.25000000000000 0.50000000000000 0.75000000000000 14.007 > 6 48 N 0.75000000000000 0.50000000000000 0.75000000000000 14.007 > 6 *49 Rb 0.00000000000000 0.00000000000000 0.13124819060429 85.468 > 7 50 Rb 0.50000000000000 0.00000000000000 0.13124819060429 85.468 > 7 51 Rb 0.00000000000000 0.50000000000000 0.13124819060429 85.468 > 7 52 Rb 0.50000000000000 0.50000000000000 0.13124819060429 85.468 > 7 53 Rb 0.00000000000000 0.00000000000000 0.63124819060429 85.468 > 7 54 Rb 0.50000000000000 0.00000000000000 0.63124819060429 85.468 > 7 55 Rb 0.00000000000000 0.50000000000000 0.63124819060429 85.468 > 7 56 Rb 0.50000000000000 0.50000000000000 0.63124819060429 85.468 > 7 57 Rb 0.00000000000000 0.00000000000000 0.36875180939571 85.468 > 8 58 Rb 0.50000000000000 0.00000000000000 0.36875180939571 85.468 > 8 59 Rb 0.00000000000000 0.50000000000000 0.36875180939571 85.468 > 8 60 Rb 0.50000000000000 0.50000000000000 0.36875180939571 85.468 > 8 61 Rb 0.00000000000000 0.00000000000000 0.86875180939571 85.468 > 8 62 Rb 0.50000000000000 0.00000000000000 0.86875180939571 85.468 > 8 63 Rb 0.00000000000000 0.50000000000000 0.86875180939571 85.468 > 8 64 Rb 0.50000000000000 0.50000000000000 0.86875180939571 85.468 > 8 65 Rb 0.25000000000000 0.25000000000000 0.36875180939571 85.468 > 9 66 Rb 0.75000000000000 0.25000000000000 0.36875180939571 85.468 > 9 67 Rb 0.25000000000000 0.75000000000000 0.36875180939571 85.468 > 9 68 Rb 0.75000000000000 0.75000000000000 0.36875180939571 85.468 > 9 69 Rb 0.25000000000000 0.25000000000000 0.86875180939571 85.468 > 9 70 Rb 0.75000000000000 0.25000000000000 0.86875180939571 85.468 > 9 71 Rb 0.25000000000000 0.75000000000000 0.86875180939571 85.468 > 9 72 Rb 0.75000000000000 0.75000000000000 0.86875180939571 85.468 > 9 73 Rb 0.25000000000000 0.25000000000000 0.13124819060429 85.468 > 10 74 Rb 0.75000000000000 0.25000000000000 0.13124819060429 85.468 > 10 75 Rb 0.25000000000000 0.75000000000000 0.13124819060429 85.468 > 10 76 Rb 0.75000000000000 0.75000000000000 0.13124819060429 85.468 > 10 77 Rb 0.25000000000000 0.25000000000000 0.63124819060429 85.468 > 10 78 Rb 0.75000000000000 0.25000000000000 0.63124819060429 85.468 > 10 79 Rb 0.25000000000000 0.75000000000000 0.63124819060429 85.468 > 10 80 Rb 0.75000000000000 0.75000000000000 0.63124819060429 85.468 > 10 *81 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 11 82 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 11 83 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 11 84 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 11 85 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 11 86 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 11 87 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 11 88 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 11 89 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 12 90 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 12 91 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 12 92 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 12 93 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 12 94 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 12 95 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 12 96 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1110162 0.0000000 0.0000000 0.0000000 3.1110162 0.0000000 0.0000000 0.0000000 2.6548995 -------------------------- Born effective charges -------------------------- 1 N -1.5063685 -0.8691830 0.0000000 -0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 2 N -1.5063685 0.8691830 0.0000000 0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 3 N -1.5063685 0.8691830 0.0000000 0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 4 N -1.5063685 -0.8691830 0.0000000 -0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 5 N 1.7136910 1.8234410 0.0000000 1.8234410 1.7136910 0.0000000 0.0000000 0.0000000 -0.2561234 6 N 1.7136910 -1.8234410 0.0000000 -1.8234410 1.7136910 0.0000000 0.0000000 0.0000000 -0.2561234 7 Rb 1.2628507 0.1333657 0.0000000 -0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 8 Rb 1.2628507 0.1333657 0.0000000 -0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 9 Rb 1.2628507 -0.1333657 0.0000000 0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 10 Rb 1.2628507 -0.1333657 0.0000000 0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 11 I -1.2266553 -0.0221618 0.0000000 -0.0221618 -1.2266553 0.0000000 0.0000000 0.0000000 -0.9446762 12 I -1.2266553 0.0221618 0.0000000 0.0221618 -1.2266553 0.0000000 0.0000000 0.0000000 -0.9446762 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 415 Number of blocks in projector: 415 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (415, 403), data: False |-- (87, 83), data: True |-- (92, 92), data: True |-- (110, 106), data: True |-- (126, 122), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.297 Solver_block: 160 / 160 - Time: 0.227 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.653 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 415 Number of blocks in projector: 415 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (415, 403), data: False |-- (87, 83), data: True |-- (92, 92), data: True |-- (110, 106), data: True |-- (126, 122), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:08:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:42]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.243417940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.243417940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.018274390000000 Atomic positions (fractional): 1 N 0.86571681625976 0.36571681625976 0.50000000000000 14.007 2 N 0.63428318374024 0.86571681625976 0.50000000000000 14.007 3 N 0.36571681625976 0.13428318374024 0.50000000000000 14.007 4 N 0.13428318374024 0.63428318374024 0.50000000000000 14.007 5 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 7 Rb 0.00000000000000 0.00000000000000 0.26249638120858 85.468 8 Rb 0.00000000000000 0.00000000000000 0.73750361879142 85.468 9 Rb 0.50000000000000 0.50000000000000 0.73750361879142 85.468 10 Rb 0.50000000000000 0.50000000000000 0.26249638120858 85.468 11 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 12 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.486835879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.486835879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.036548780000000 Atomic positions (fractional): 1 N 0.43285840812988 0.18285840812988 0.25000000000000 14.007 > 1 2 N 0.93285840812988 0.18285840812988 0.25000000000000 14.007 > 1 3 N 0.43285840812988 0.68285840812988 0.25000000000000 14.007 > 1 4 N 0.93285840812988 0.68285840812988 0.25000000000000 14.007 > 1 5 N 0.43285840812988 0.18285840812988 0.75000000000000 14.007 > 1 6 N 0.93285840812988 0.18285840812988 0.75000000000000 14.007 > 1 7 N 0.43285840812988 0.68285840812988 0.75000000000000 14.007 > 1 8 N 0.93285840812988 0.68285840812988 0.75000000000000 14.007 > 1 9 N 0.31714159187012 0.43285840812988 0.25000000000000 14.007 > 9 10 N 0.81714159187012 0.43285840812988 0.25000000000000 14.007 > 9 11 N 0.31714159187012 0.93285840812988 0.25000000000000 14.007 > 9 12 N 0.81714159187012 0.93285840812988 0.25000000000000 14.007 > 9 13 N 0.31714159187012 0.43285840812988 0.75000000000000 14.007 > 9 14 N 0.81714159187012 0.43285840812988 0.75000000000000 14.007 > 9 15 N 0.31714159187012 0.93285840812988 0.75000000000000 14.007 > 9 16 N 0.81714159187012 0.93285840812988 0.75000000000000 14.007 > 9 17 N 0.18285840812988 0.06714159187012 0.25000000000000 14.007 > 17 18 N 0.68285840812988 0.06714159187012 0.25000000000000 14.007 > 17 19 N 0.18285840812988 0.56714159187012 0.25000000000000 14.007 > 17 20 N 0.68285840812988 0.56714159187012 0.25000000000000 14.007 > 17 21 N 0.18285840812988 0.06714159187012 0.75000000000000 14.007 > 17 22 N 0.68285840812988 0.06714159187012 0.75000000000000 14.007 > 17 23 N 0.18285840812988 0.56714159187012 0.75000000000000 14.007 > 17 24 N 0.68285840812988 0.56714159187012 0.75000000000000 14.007 > 17 25 N 0.06714159187012 0.31714159187012 0.25000000000000 14.007 > 25 26 N 0.56714159187012 0.31714159187012 0.25000000000000 14.007 > 25 27 N 0.06714159187012 0.81714159187012 0.25000000000000 14.007 > 25 28 N 0.56714159187012 0.81714159187012 0.25000000000000 14.007 > 25 29 N 0.06714159187012 0.31714159187012 0.75000000000000 14.007 > 25 30 N 0.56714159187012 0.31714159187012 0.75000000000000 14.007 > 25 31 N 0.06714159187012 0.81714159187012 0.75000000000000 14.007 > 25 32 N 0.56714159187012 0.81714159187012 0.75000000000000 14.007 > 25 33 N 0.00000000000000 0.25000000000000 0.25000000000000 14.007 > 33 34 N 0.50000000000000 0.25000000000000 0.25000000000000 14.007 > 33 35 N 0.00000000000000 0.75000000000000 0.25000000000000 14.007 > 33 36 N 0.50000000000000 0.75000000000000 0.25000000000000 14.007 > 33 37 N 0.00000000000000 0.25000000000000 0.75000000000000 14.007 > 33 38 N 0.50000000000000 0.25000000000000 0.75000000000000 14.007 > 33 39 N 0.00000000000000 0.75000000000000 0.75000000000000 14.007 > 33 40 N 0.50000000000000 0.75000000000000 0.75000000000000 14.007 > 33 41 N 0.25000000000000 0.00000000000000 0.25000000000000 14.007 > 41 42 N 0.75000000000000 0.00000000000000 0.25000000000000 14.007 > 41 43 N 0.25000000000000 0.50000000000000 0.25000000000000 14.007 > 41 44 N 0.75000000000000 0.50000000000000 0.25000000000000 14.007 > 41 45 N 0.25000000000000 0.00000000000000 0.75000000000000 14.007 > 41 46 N 0.75000000000000 0.00000000000000 0.75000000000000 14.007 > 41 47 N 0.25000000000000 0.50000000000000 0.75000000000000 14.007 > 41 48 N 0.75000000000000 0.50000000000000 0.75000000000000 14.007 > 41 49 Rb 0.00000000000000 0.00000000000000 0.13124819060429 85.468 > 49 50 Rb 0.50000000000000 0.00000000000000 0.13124819060429 85.468 > 49 51 Rb 0.00000000000000 0.50000000000000 0.13124819060429 85.468 > 49 52 Rb 0.50000000000000 0.50000000000000 0.13124819060429 85.468 > 49 53 Rb 0.00000000000000 0.00000000000000 0.63124819060429 85.468 > 49 54 Rb 0.50000000000000 0.00000000000000 0.63124819060429 85.468 > 49 55 Rb 0.00000000000000 0.50000000000000 0.63124819060429 85.468 > 49 56 Rb 0.50000000000000 0.50000000000000 0.63124819060429 85.468 > 49 57 Rb 0.00000000000000 0.00000000000000 0.36875180939571 85.468 > 57 58 Rb 0.50000000000000 0.00000000000000 0.36875180939571 85.468 > 57 59 Rb 0.00000000000000 0.50000000000000 0.36875180939571 85.468 > 57 60 Rb 0.50000000000000 0.50000000000000 0.36875180939571 85.468 > 57 61 Rb 0.00000000000000 0.00000000000000 0.86875180939571 85.468 > 57 62 Rb 0.50000000000000 0.00000000000000 0.86875180939571 85.468 > 57 63 Rb 0.00000000000000 0.50000000000000 0.86875180939571 85.468 > 57 64 Rb 0.50000000000000 0.50000000000000 0.86875180939571 85.468 > 57 65 Rb 0.25000000000000 0.25000000000000 0.36875180939571 85.468 > 65 66 Rb 0.75000000000000 0.25000000000000 0.36875180939571 85.468 > 65 67 Rb 0.25000000000000 0.75000000000000 0.36875180939571 85.468 > 65 68 Rb 0.75000000000000 0.75000000000000 0.36875180939571 85.468 > 65 69 Rb 0.25000000000000 0.25000000000000 0.86875180939571 85.468 > 65 70 Rb 0.75000000000000 0.25000000000000 0.86875180939571 85.468 > 65 71 Rb 0.25000000000000 0.75000000000000 0.86875180939571 85.468 > 65 72 Rb 0.75000000000000 0.75000000000000 0.86875180939571 85.468 > 65 73 Rb 0.25000000000000 0.25000000000000 0.13124819060429 85.468 > 73 74 Rb 0.75000000000000 0.25000000000000 0.13124819060429 85.468 > 73 75 Rb 0.25000000000000 0.75000000000000 0.13124819060429 85.468 > 73 76 Rb 0.75000000000000 0.75000000000000 0.13124819060429 85.468 > 73 77 Rb 0.25000000000000 0.25000000000000 0.63124819060429 85.468 > 73 78 Rb 0.75000000000000 0.25000000000000 0.63124819060429 85.468 > 73 79 Rb 0.25000000000000 0.75000000000000 0.63124819060429 85.468 > 73 80 Rb 0.75000000000000 0.75000000000000 0.63124819060429 85.468 > 73 81 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 81 82 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 81 83 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 81 84 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 81 85 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 81 86 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 81 87 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 81 88 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 81 89 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 89 90 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 89 91 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 89 92 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 89 93 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 89 94 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 89 95 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 89 96 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1110162 0.0000000 0.0000000 0.0000000 3.1110162 0.0000000 0.0000000 0.0000000 2.6548995 -------------------------- Born effective charges -------------------------- 1 N -1.5063685 -0.8691830 0.0000000 -0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 2 N -1.5063685 0.8691830 0.0000000 0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 3 N -1.5063685 0.8691830 0.0000000 0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 4 N -1.5063685 -0.8691830 0.0000000 -0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 5 N 1.7136910 1.8234410 0.0000000 1.8234410 1.7136910 0.0000000 0.0000000 0.0000000 -0.2561234 6 N 1.7136910 -1.8234410 0.0000000 -1.8234410 1.7136910 0.0000000 0.0000000 0.0000000 -0.2561234 7 Rb 1.2628507 0.1333657 0.0000000 -0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 8 Rb 1.2628507 0.1333657 0.0000000 -0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 9 Rb 1.2628507 -0.1333657 0.0000000 0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 10 Rb 1.2628507 -0.1333657 0.0000000 0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 11 I -1.2266553 -0.0221618 0.0000000 -0.0221618 -1.2266553 0.0000000 0.0000000 0.0000000 -0.9446762 12 I -1.2266553 0.0221618 0.0000000 0.0221618 -1.2266553 0.0000000 0.0000000 0.0000000 -0.9446762 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000046 (zzy) -0.00000046 (zzy) -0.00000046 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000011 (yx) 0.00000011 (yx) 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 08:08:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.243417940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.243417940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.018274390000000 Atomic positions (fractional): 1 N 0.86571681625976 0.36571681625976 0.50000000000000 14.007 2 N 0.63428318374024 0.86571681625976 0.50000000000000 14.007 3 N 0.36571681625976 0.13428318374024 0.50000000000000 14.007 4 N 0.13428318374024 0.63428318374024 0.50000000000000 14.007 5 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 7 Rb 0.00000000000000 0.00000000000000 0.26249638120858 85.468 8 Rb 0.00000000000000 0.00000000000000 0.73750361879142 85.468 9 Rb 0.50000000000000 0.50000000000000 0.73750361879142 85.468 10 Rb 0.50000000000000 0.50000000000000 0.26249638120858 85.468 11 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 12 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.486835879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.486835879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.036548780000000 Atomic positions (fractional): 1 N 0.43285840812988 0.18285840812988 0.25000000000000 14.007 > 1 2 N 0.93285840812988 0.18285840812988 0.25000000000000 14.007 > 1 3 N 0.43285840812988 0.68285840812988 0.25000000000000 14.007 > 1 4 N 0.93285840812988 0.68285840812988 0.25000000000000 14.007 > 1 5 N 0.43285840812988 0.18285840812988 0.75000000000000 14.007 > 1 6 N 0.93285840812988 0.18285840812988 0.75000000000000 14.007 > 1 7 N 0.43285840812988 0.68285840812988 0.75000000000000 14.007 > 1 8 N 0.93285840812988 0.68285840812988 0.75000000000000 14.007 > 1 9 N 0.31714159187012 0.43285840812988 0.25000000000000 14.007 > 9 10 N 0.81714159187012 0.43285840812988 0.25000000000000 14.007 > 9 11 N 0.31714159187012 0.93285840812988 0.25000000000000 14.007 > 9 12 N 0.81714159187012 0.93285840812988 0.25000000000000 14.007 > 9 13 N 0.31714159187012 0.43285840812988 0.75000000000000 14.007 > 9 14 N 0.81714159187012 0.43285840812988 0.75000000000000 14.007 > 9 15 N 0.31714159187012 0.93285840812988 0.75000000000000 14.007 > 9 16 N 0.81714159187012 0.93285840812988 0.75000000000000 14.007 > 9 17 N 0.18285840812988 0.06714159187012 0.25000000000000 14.007 > 17 18 N 0.68285840812988 0.06714159187012 0.25000000000000 14.007 > 17 19 N 0.18285840812988 0.56714159187012 0.25000000000000 14.007 > 17 20 N 0.68285840812988 0.56714159187012 0.25000000000000 14.007 > 17 21 N 0.18285840812988 0.06714159187012 0.75000000000000 14.007 > 17 22 N 0.68285840812988 0.06714159187012 0.75000000000000 14.007 > 17 23 N 0.18285840812988 0.56714159187012 0.75000000000000 14.007 > 17 24 N 0.68285840812988 0.56714159187012 0.75000000000000 14.007 > 17 25 N 0.06714159187012 0.31714159187012 0.25000000000000 14.007 > 25 26 N 0.56714159187012 0.31714159187012 0.25000000000000 14.007 > 25 27 N 0.06714159187012 0.81714159187012 0.25000000000000 14.007 > 25 28 N 0.56714159187012 0.81714159187012 0.25000000000000 14.007 > 25 29 N 0.06714159187012 0.31714159187012 0.75000000000000 14.007 > 25 30 N 0.56714159187012 0.31714159187012 0.75000000000000 14.007 > 25 31 N 0.06714159187012 0.81714159187012 0.75000000000000 14.007 > 25 32 N 0.56714159187012 0.81714159187012 0.75000000000000 14.007 > 25 33 N 0.00000000000000 0.25000000000000 0.25000000000000 14.007 > 33 34 N 0.50000000000000 0.25000000000000 0.25000000000000 14.007 > 33 35 N 0.00000000000000 0.75000000000000 0.25000000000000 14.007 > 33 36 N 0.50000000000000 0.75000000000000 0.25000000000000 14.007 > 33 37 N 0.00000000000000 0.25000000000000 0.75000000000000 14.007 > 33 38 N 0.50000000000000 0.25000000000000 0.75000000000000 14.007 > 33 39 N 0.00000000000000 0.75000000000000 0.75000000000000 14.007 > 33 40 N 0.50000000000000 0.75000000000000 0.75000000000000 14.007 > 33 41 N 0.25000000000000 0.00000000000000 0.25000000000000 14.007 > 41 42 N 0.75000000000000 0.00000000000000 0.25000000000000 14.007 > 41 43 N 0.25000000000000 0.50000000000000 0.25000000000000 14.007 > 41 44 N 0.75000000000000 0.50000000000000 0.25000000000000 14.007 > 41 45 N 0.25000000000000 0.00000000000000 0.75000000000000 14.007 > 41 46 N 0.75000000000000 0.00000000000000 0.75000000000000 14.007 > 41 47 N 0.25000000000000 0.50000000000000 0.75000000000000 14.007 > 41 48 N 0.75000000000000 0.50000000000000 0.75000000000000 14.007 > 41 49 Rb 0.00000000000000 0.00000000000000 0.13124819060429 85.468 > 49 50 Rb 0.50000000000000 0.00000000000000 0.13124819060429 85.468 > 49 51 Rb 0.00000000000000 0.50000000000000 0.13124819060429 85.468 > 49 52 Rb 0.50000000000000 0.50000000000000 0.13124819060429 85.468 > 49 53 Rb 0.00000000000000 0.00000000000000 0.63124819060429 85.468 > 49 54 Rb 0.50000000000000 0.00000000000000 0.63124819060429 85.468 > 49 55 Rb 0.00000000000000 0.50000000000000 0.63124819060429 85.468 > 49 56 Rb 0.50000000000000 0.50000000000000 0.63124819060429 85.468 > 49 57 Rb 0.00000000000000 0.00000000000000 0.36875180939571 85.468 > 57 58 Rb 0.50000000000000 0.00000000000000 0.36875180939571 85.468 > 57 59 Rb 0.00000000000000 0.50000000000000 0.36875180939571 85.468 > 57 60 Rb 0.50000000000000 0.50000000000000 0.36875180939571 85.468 > 57 61 Rb 0.00000000000000 0.00000000000000 0.86875180939571 85.468 > 57 62 Rb 0.50000000000000 0.00000000000000 0.86875180939571 85.468 > 57 63 Rb 0.00000000000000 0.50000000000000 0.86875180939571 85.468 > 57 64 Rb 0.50000000000000 0.50000000000000 0.86875180939571 85.468 > 57 65 Rb 0.25000000000000 0.25000000000000 0.36875180939571 85.468 > 65 66 Rb 0.75000000000000 0.25000000000000 0.36875180939571 85.468 > 65 67 Rb 0.25000000000000 0.75000000000000 0.36875180939571 85.468 > 65 68 Rb 0.75000000000000 0.75000000000000 0.36875180939571 85.468 > 65 69 Rb 0.25000000000000 0.25000000000000 0.86875180939571 85.468 > 65 70 Rb 0.75000000000000 0.25000000000000 0.86875180939571 85.468 > 65 71 Rb 0.25000000000000 0.75000000000000 0.86875180939571 85.468 > 65 72 Rb 0.75000000000000 0.75000000000000 0.86875180939571 85.468 > 65 73 Rb 0.25000000000000 0.25000000000000 0.13124819060429 85.468 > 73 74 Rb 0.75000000000000 0.25000000000000 0.13124819060429 85.468 > 73 75 Rb 0.25000000000000 0.75000000000000 0.13124819060429 85.468 > 73 76 Rb 0.75000000000000 0.75000000000000 0.13124819060429 85.468 > 73 77 Rb 0.25000000000000 0.25000000000000 0.63124819060429 85.468 > 73 78 Rb 0.75000000000000 0.25000000000000 0.63124819060429 85.468 > 73 79 Rb 0.25000000000000 0.75000000000000 0.63124819060429 85.468 > 73 80 Rb 0.75000000000000 0.75000000000000 0.63124819060429 85.468 > 73 81 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 81 82 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 81 83 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 81 84 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 81 85 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 81 86 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 81 87 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 81 88 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 81 89 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 89 90 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 89 91 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 89 92 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 89 93 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 89 94 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 89 95 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 89 96 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1110162 0.0000000 0.0000000 0.0000000 3.1110162 0.0000000 0.0000000 0.0000000 2.6548995 -------------------------- Born effective charges -------------------------- 1 N -1.5063685 -0.8691830 0.0000000 -0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 2 N -1.5063685 0.8691830 0.0000000 0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 3 N -1.5063685 0.8691830 0.0000000 0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 4 N -1.5063685 -0.8691830 0.0000000 -0.8691830 -1.5063685 0.0000000 0.0000000 0.0000000 -0.6480975 5 N 1.7136910 1.8234410 0.0000000 1.8234410 1.7136910 0.0000000 0.0000000 0.0000000 -0.2561234 6 N 1.7136910 -1.8234410 0.0000000 -1.8234410 1.7136910 0.0000000 0.0000000 0.0000000 -0.2561234 7 Rb 1.2628507 0.1333657 0.0000000 -0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 8 Rb 1.2628507 0.1333657 0.0000000 -0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 9 Rb 1.2628507 -0.1333657 0.0000000 0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 10 Rb 1.2628507 -0.1333657 0.0000000 0.1333657 1.2628507 0.0000000 0.0000000 0.0000000 1.2484973 11 I -1.2266553 -0.0221618 0.0000000 -0.0221618 -1.2266553 0.0000000 0.0000000 0.0000000 -0.9446762 12 I -1.2266553 0.0221618 0.0000000 0.0221618 -1.2266553 0.0000000 0.0000000 0.0000000 -0.9446762 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000046 (zzy) -0.00000046 (zzy) -0.00000046 (zyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 6 ] 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: 0.61, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 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 1.375 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 19.191 ( 0.000 0.000 0.000) 0.000 19.202 ( 0.000 0.000 0.000) 0.000 19.370 ( 0.000 0.000 0.000) 0.000 19.370 ( 0.000 0.000 0.000) 0.000 41.183 ( 0.000 0.000 0.000) 0.000 41.215 ( 0.000 0.000 0.000) 0.000 65.171 ( 0.000 0.000 0.000) 0.000 65.171 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 15.249 0.000 0.000) 15.249 0.366 ( 17.850 0.000 0.000) 17.850 0.587 ( 28.197 0.000 0.000) 28.197 1.374 ( -0.253 0.000 0.000) 0.253 1.619 ( 0.219 0.000 0.000) 0.219 1.627 ( 1.151 0.000 0.000) 1.151 1.629 ( -2.394 0.000 0.000) 2.394 1.676 ( 0.289 0.000 0.000) 0.289 1.682 ( 3.820 0.000 0.000) 3.820 1.724 ( 3.071 0.000 0.000) 3.071 1.874 ( 3.912 0.000 0.000) 3.912 1.984 ( -1.434 0.000 0.000) 1.434 2.036 ( -2.851 0.000 0.000) 2.851 2.053 ( -1.375 0.000 0.000) 1.375 2.277 ( -1.912 0.000 0.000) 1.912 2.287 ( -0.673 0.000 0.000) 0.673 2.485 ( 0.442 0.000 0.000) 0.442 3.031 ( -3.814 0.000 0.000) 3.814 3.088 ( 3.096 0.000 0.000) 3.096 3.196 ( 2.174 0.000 0.000) 2.174 3.804 ( -6.406 0.000 0.000) 6.406 3.823 ( -3.661 0.000 0.000) 3.661 4.157 ( -3.438 0.000 0.000) 3.438 4.175 ( -8.106 0.000 0.000) 8.106 4.283 ( 2.622 0.000 0.000) 2.622 4.312 ( 4.517 0.000 0.000) 4.517 4.601 ( 11.176 0.000 0.000) 11.176 6.130 ( -5.899 0.000 0.000) 5.899 19.192 ( 0.068 0.000 0.000) 0.068 19.202 ( -0.001 0.000 0.000) 0.001 19.372 ( 0.170 0.000 0.000) 0.170 19.388 ( 0.052 0.000 0.000) 0.052 41.185 ( 0.169 0.000 0.000) 0.169 41.214 ( -0.082 0.000 0.000) 0.082 65.206 ( 3.380 0.000 0.000) 3.380 65.742 ( -0.702 0.000 0.000) 0.702 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 14.152 0.000 0.000) 14.152 0.707 ( 16.038 0.000 0.000) 16.038 1.107 ( 23.109 0.000 0.000) 23.109 1.351 ( -2.439 0.000 0.000) 2.439 1.556 ( -4.965 0.000 0.000) 4.965 1.610 ( -0.838 0.000 0.000) 0.838 1.646 ( 0.362 0.000 0.000) 0.362 1.704 ( 2.351 0.000 0.000) 2.351 1.766 ( 3.785 0.000 0.000) 3.785 1.802 ( 4.483 0.000 0.000) 4.483 1.948 ( -2.023 0.000 0.000) 2.023 1.974 ( -2.751 0.000 0.000) 2.751 1.977 ( 6.027 0.000 0.000) 6.027 2.015 ( -2.238 0.000 0.000) 2.238 2.221 ( -3.632 0.000 0.000) 3.632 2.281 ( 0.171 0.000 0.000) 0.171 2.500 ( 1.252 0.000 0.000) 1.252 2.929 ( -6.070 0.000 0.000) 6.070 3.178 ( 5.713 0.000 0.000) 5.713 3.252 ( 3.315 0.000 0.000) 3.315 3.660 ( -7.380 0.000 0.000) 7.380 3.724 ( -5.956 0.000 0.000) 5.956 4.024 ( -6.835 0.000 0.000) 6.835 4.063 ( -5.692 0.000 0.000) 5.692 4.351 ( 3.843 0.000 0.000) 3.843 4.402 ( 4.008 0.000 0.000) 4.008 4.845 ( 13.073 0.000 0.000) 13.073 5.961 ( -10.767 0.000 0.000) 10.767 19.194 ( 0.124 0.000 0.000) 0.124 19.202 ( -0.025 0.000 0.000) 0.025 19.377 ( 0.271 0.000 0.000) 0.271 19.389 ( 0.038 0.000 0.000) 0.038 41.190 ( 0.294 0.000 0.000) 0.294 41.212 ( -0.154 0.000 0.000) 0.154 65.300 ( 5.787 0.000 0.000) 5.787 65.715 ( -2.081 0.000 0.000) 2.081 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 12.406 0.000 0.000) 12.406 1.004 ( 13.494 0.000 0.000) 13.494 1.263 ( -6.423 0.000 0.000) 6.423 1.429 ( -7.692 0.000 0.000) 7.692 1.494 ( 15.180 0.000 0.000) 15.180 1.598 ( -0.177 0.000 0.000) 0.177 1.635 ( -1.276 0.000 0.000) 1.276 1.762 ( 3.292 0.000 0.000) 3.292 1.795 ( -1.213 0.000 0.000) 1.213 1.901 ( -2.901 0.000 0.000) 2.901 1.907 ( 5.809 0.000 0.000) 5.809 1.942 ( -0.387 0.000 0.000) 0.387 1.974 ( -1.646 0.000 0.000) 1.646 2.102 ( 6.138 0.000 0.000) 6.138 2.134 ( -4.917 0.000 0.000) 4.917 2.277 ( -1.350 0.000 0.000) 1.350 2.553 ( 4.401 0.000 0.000) 4.401 2.800 ( -6.635 0.000 0.000) 6.635 3.310 ( 7.261 0.000 0.000) 7.261 3.325 ( 3.914 0.000 0.000) 3.914 3.522 ( -6.270 0.000 0.000) 6.270 3.596 ( -6.631 0.000 0.000) 6.631 3.911 ( -4.125 0.000 0.000) 4.125 3.947 ( -5.265 0.000 0.000) 5.265 4.424 ( 3.156 0.000 0.000) 3.156 4.461 ( 1.712 0.000 0.000) 1.712 5.122 ( 14.481 0.000 0.000) 14.481 5.711 ( -13.866 0.000 0.000) 13.866 19.196 ( 0.147 0.000 0.000) 0.147 19.201 ( -0.074 0.000 0.000) 0.074 19.382 ( 0.270 0.000 0.000) 0.270 19.389 ( -0.055 0.000 0.000) 0.055 41.196 ( 0.342 0.000 0.000) 0.342 41.208 ( -0.231 0.000 0.000) 0.231 65.427 ( 6.622 0.000 0.000) 6.622 65.654 ( -4.055 0.000 0.000) 4.055 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -9.930 0.000 0.000) 9.930 1.098 ( 9.930 0.000 0.000) 9.930 1.245 ( -10.623 0.000 0.000) 10.623 1.245 ( 10.623 0.000 0.000) 10.623 1.608 ( -1.105 0.000 0.000) 1.105 1.608 ( 1.105 0.000 0.000) 1.105 1.714 ( -7.120 0.000 0.000) 7.120 1.714 ( 7.120 0.000 0.000) 7.120 1.833 ( -3.674 0.000 0.000) 3.674 1.833 ( 3.674 0.000 0.000) 3.674 1.950 ( -0.902 0.000 0.000) 0.902 1.950 ( 0.902 0.000 0.000) 0.902 2.025 ( -5.795 0.000 0.000) 5.795 2.025 ( 5.795 0.000 0.000) 5.795 2.214 ( -4.696 0.000 0.000) 4.696 2.214 ( 4.696 0.000 0.000) 4.696 2.668 ( -6.493 0.000 0.000) 6.493 2.668 ( 6.493 0.000 0.000) 6.493 3.411 ( -4.839 0.000 0.000) 4.839 3.411 ( 4.839 0.000 0.000) 4.839 3.458 ( -7.256 0.000 0.000) 7.256 3.458 ( 7.256 0.000 0.000) 7.256 3.878 ( -1.109 0.000 0.000) 1.109 3.878 ( 1.109 0.000 0.000) 1.109 4.468 ( -1.002 0.000 0.000) 1.002 4.468 ( 1.002 0.000 0.000) 1.002 5.419 ( -14.981 0.000 0.000) 14.981 5.419 ( 14.981 0.000 0.000) 14.981 19.199 ( -0.126 0.000 0.000) 0.126 19.199 ( 0.126 0.000 0.000) 0.126 19.387 ( -0.180 0.000 0.000) 0.180 19.387 ( 0.180 0.000 0.000) 0.180 41.203 ( -0.309 0.000 0.000) 0.309 41.203 ( 0.309 0.000 0.000) 0.309 65.554 ( -5.863 0.000 0.000) 5.863 65.554 ( 5.863 0.000 0.000) 5.863 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 8.889 8.889 0.000) 12.571 0.439 ( 10.754 10.754 0.000) 15.208 0.894 ( 19.959 19.959 0.000) 28.226 1.376 ( 0.041 0.041 0.000) 0.058 1.592 ( -0.929 -0.929 0.000) 1.314 1.637 ( -0.823 -0.823 0.000) 1.165 1.667 ( -0.545 -0.545 0.000) 0.770 1.668 ( -0.518 -0.518 0.000) 0.733 1.672 ( 2.055 2.055 0.000) 2.906 1.672 ( 0.244 0.244 0.000) 0.344 1.973 ( -0.986 -0.986 0.000) 1.395 2.004 ( 7.487 7.487 0.000) 10.589 2.012 ( -2.726 -2.726 0.000) 3.856 2.031 ( -1.572 -1.572 0.000) 2.223 2.229 ( -3.376 -3.376 0.000) 4.774 2.311 ( 1.271 1.271 0.000) 1.797 2.490 ( 0.419 0.419 0.000) 0.593 2.997 ( -3.311 -3.311 0.000) 4.683 3.038 ( -0.536 -0.536 0.000) 0.759 3.216 ( 1.931 1.931 0.000) 2.731 3.745 ( -5.282 -5.282 0.000) 7.470 3.765 ( -4.618 -4.618 0.000) 6.531 4.070 ( -2.665 -2.665 0.000) 3.770 4.316 ( 2.831 2.831 0.000) 4.004 4.350 ( 3.521 3.521 0.000) 4.980 4.406 ( -1.456 -1.456 0.000) 2.058 4.521 ( 6.919 6.919 0.000) 9.786 6.070 ( -5.852 -5.852 0.000) 8.276 19.192 ( 0.037 0.037 0.000) 0.053 19.202 ( -0.018 -0.018 0.000) 0.026 19.375 ( 0.185 0.185 0.000) 0.262 19.387 ( -0.041 -0.041 0.000) 0.057 41.193 ( 0.320 0.320 0.000) 0.452 41.215 ( 0.057 0.057 0.000) 0.081 65.233 ( 2.967 2.967 0.000) 4.196 65.739 ( -0.511 -0.511 0.000) 0.722 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 17.296 -2.051 0.000) 17.417 0.680 ( 12.541 6.842 0.000) 14.286 1.281 ( 17.836 13.060 0.000) 22.107 1.362 ( -1.871 0.917 0.000) 2.084 1.581 ( -5.749 2.234 0.000) 6.168 1.582 ( -0.116 -1.865 0.000) 1.868 1.649 ( -0.929 -0.207 0.000) 0.952 1.659 ( 2.815 -7.009 0.000) 7.553 1.706 ( 1.052 -0.250 0.000) 1.081 1.736 ( 2.725 -3.961 0.000) 4.808 1.937 ( -3.841 -2.449 0.000) 4.555 1.955 ( -0.932 -0.430 0.000) 1.026 1.999 ( -1.453 -1.326 0.000) 1.967 2.142 ( 6.317 9.876 0.000) 11.724 2.149 ( -4.507 -4.654 0.000) 6.479 2.346 ( 2.263 4.332 0.000) 4.888 2.504 ( 1.275 0.319 0.000) 1.314 2.909 ( -5.065 -1.749 0.000) 5.358 3.090 ( 4.866 -5.737 0.000) 7.523 3.266 ( 2.925 1.327 0.000) 3.212 3.622 ( -6.430 -3.516 0.000) 7.328 3.651 ( -6.662 -5.871 0.000) 8.880 4.015 ( -2.909 0.707 0.000) 2.993 4.233 ( -9.411 10.449 0.000) 14.062 4.385 ( 3.752 3.033 0.000) 4.824 4.428 ( 3.731 2.468 0.000) 4.473 4.788 ( 14.171 -4.073 0.000) 14.745 5.903 ( -10.645 -5.680 0.000) 12.066 19.193 ( 0.083 -0.035 0.000) 0.090 19.202 ( -0.052 -0.063 0.000) 0.082 19.378 ( 0.164 0.130 0.000) 0.209 19.387 ( 0.018 -0.186 0.000) 0.187 41.196 ( 0.086 0.310 0.000) 0.322 41.215 ( -0.080 0.333 0.000) 0.342 65.321 ( 5.554 2.231 0.000) 5.985 65.716 ( -1.866 -0.071 0.000) 1.868 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 11.568 4.826 0.000) 12.535 0.962 ( 15.154 -2.024 0.000) 15.288 1.287 ( -5.762 2.194 0.000) 6.165 1.436 ( -8.676 0.805 0.000) 8.713 1.576 ( 10.754 5.976 0.000) 12.303 1.583 ( 0.190 -1.405 0.000) 1.417 1.626 ( -1.467 -0.799 0.000) 1.670 1.728 ( 1.778 -2.959 0.000) 3.452 1.750 ( 5.516 -7.203 0.000) 9.073 1.760 ( 0.493 -5.297 0.000) 5.320 1.859 ( -3.893 -3.782 0.000) 5.427 1.949 ( 0.263 0.386 0.000) 0.467 1.978 ( -0.781 0.027 0.000) 0.781 2.044 ( -5.935 -5.282 0.000) 7.945 2.257 ( 4.934 9.008 0.000) 10.271 2.374 ( -0.241 6.116 0.000) 6.121 2.566 ( 5.200 1.276 0.000) 5.354 2.804 ( -5.430 0.601 0.000) 5.463 3.209 ( 6.742 -7.835 0.000) 10.337 3.330 ( 3.402 0.494 0.000) 3.438 3.501 ( -5.470 -1.928 0.000) 5.800 3.507 ( -7.549 -7.125 0.000) 10.381 3.965 ( -1.581 4.480 0.000) 4.751 4.066 ( -6.913 9.039 0.000) 11.379 4.455 ( 2.981 2.839 0.000) 4.117 4.485 ( 1.769 2.312 0.000) 2.911 5.075 ( 14.528 -4.245 0.000) 15.135 5.656 ( -13.651 -5.316 0.000) 14.650 19.195 ( 0.120 -0.104 0.000) 0.159 19.200 ( -0.096 -0.112 0.000) 0.148 19.382 ( 0.173 -0.055 0.000) 0.182 19.387 ( -0.050 -0.217 0.000) 0.223 41.199 ( 0.231 0.141 0.000) 0.270 41.211 ( -0.282 0.302 0.000) 0.413 65.443 ( 6.380 1.656 0.000) 6.592 65.660 ( -3.785 0.464 0.000) 3.814 ======================= Grid point 13 (9/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -9.290 3.479 0.000) 9.920 1.134 ( 9.290 3.479 0.000) 9.920 1.232 ( -11.819 -0.574 0.000) 11.833 1.232 ( 11.819 -0.574 0.000) 11.833 1.596 ( -1.211 -1.100 0.000) 1.636 1.596 ( 1.211 -1.100 0.000) 1.636 1.713 ( -3.985 -1.833 0.000) 4.386 1.713 ( 3.985 -1.833 0.000) 4.386 1.783 ( -3.494 -4.098 0.000) 5.385 1.783 ( 3.494 -4.098 0.000) 5.385 1.907 ( -7.785 -5.591 0.000) 9.584 1.907 ( 7.785 -5.591 0.000) 9.584 1.962 ( -0.827 0.498 0.000) 0.965 1.962 ( 0.827 0.498 0.000) 0.965 2.338 ( -3.091 7.129 0.000) 7.770 2.338 ( 3.091 7.129 0.000) 7.770 2.688 ( -6.234 2.140 0.000) 6.591 2.688 ( 6.234 2.140 0.000) 6.591 3.354 ( -7.576 -8.225 0.000) 11.182 3.354 ( 7.576 -8.225 0.000) 11.182 3.405 ( -4.183 -0.579 0.000) 4.222 3.405 ( 4.183 -0.579 0.000) 4.222 3.970 ( -2.462 7.284 0.000) 7.689 3.970 ( 2.462 7.284 0.000) 7.689 4.495 ( -0.833 2.534 0.000) 2.668 4.495 ( 0.833 2.534 0.000) 2.668 5.369 ( -14.748 -4.766 0.000) 15.499 5.369 ( 14.748 -4.766 0.000) 15.499 19.198 ( -0.126 -0.133 0.000) 0.183 19.198 ( 0.126 -0.133 0.000) 0.183 19.385 ( -0.136 -0.181 0.000) 0.227 19.385 ( 0.136 -0.181 0.000) 0.227 41.205 ( -0.344 0.154 0.000) 0.377 41.205 ( 0.344 0.154 0.000) 0.377 65.565 ( -5.585 1.068 0.000) 5.686 65.565 ( 5.585 1.068 0.000) 5.686 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 10.782 10.782 0.000) 15.248 0.852 ( 9.764 9.764 0.000) 13.808 1.374 ( -0.148 -0.148 0.000) 0.210 1.540 ( 11.741 11.741 0.000) 16.604 1.554 ( -0.816 -0.816 0.000) 1.154 1.565 ( -2.087 -2.087 0.000) 2.952 1.603 ( -3.838 -3.838 0.000) 5.427 1.638 ( -0.828 -0.828 0.000) 1.171 1.655 ( -0.769 -0.769 0.000) 1.088 1.683 ( -1.867 -1.867 0.000) 2.640 1.861 ( -4.529 -4.529 0.000) 6.405 1.945 ( -1.036 -1.036 0.000) 1.465 1.982 ( -0.135 -0.135 0.000) 0.190 2.052 ( -4.768 -4.768 0.000) 6.743 2.303 ( 5.945 5.945 0.000) 8.408 2.445 ( 5.392 5.392 0.000) 7.625 2.511 ( 0.586 0.586 0.000) 0.829 2.870 ( -1.955 -1.955 0.000) 2.764 3.027 ( -0.254 -0.254 0.000) 0.359 3.301 ( 2.002 2.002 0.000) 2.832 3.515 ( -7.505 -7.505 0.000) 10.614 3.538 ( -4.429 -4.429 0.000) 6.264 4.033 ( 0.990 0.990 0.000) 1.400 4.337 ( -1.708 -1.708 0.000) 2.416 4.457 ( 3.777 3.777 0.000) 5.342 4.489 ( 3.233 3.233 0.000) 4.572 4.788 ( 5.975 5.975 0.000) 8.449 5.741 ( -10.189 -10.189 0.000) 14.410 19.193 ( -0.018 -0.018 0.000) 0.025 19.200 ( -0.119 -0.119 0.000) 0.168 19.380 ( 0.028 0.028 0.000) 0.040 19.384 ( -0.140 -0.140 0.000) 0.199 41.198 ( 0.017 0.017 0.000) 0.024 41.221 ( 0.044 0.044 0.000) 0.062 65.390 ( 4.548 4.548 0.000) 6.432 65.706 ( -1.092 -1.092 0.000) 1.545 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 13.863 5.156 0.000) 14.791 1.050 ( 9.642 7.388 0.000) 12.147 1.338 ( -3.712 2.476 0.000) 4.462 1.452 ( -9.013 0.042 0.000) 9.013 1.551 ( 0.405 -1.493 0.000) 1.547 1.566 ( 1.708 -4.964 0.000) 5.249 1.608 ( -2.213 -0.900 0.000) 2.389 1.658 ( -0.815 -4.830 0.000) 4.898 1.659 ( 0.216 -3.669 0.000) 3.676 1.743 ( 7.982 5.058 0.000) 9.450 1.770 ( -4.307 -4.683 0.000) 6.363 1.934 ( 0.288 -1.701 0.000) 1.725 1.959 ( -4.516 -3.439 0.000) 5.676 1.977 ( -0.705 -0.357 0.000) 0.791 2.392 ( 3.346 4.686 0.000) 5.758 2.482 ( -1.001 4.493 0.000) 4.603 2.603 ( 7.513 2.505 0.000) 7.920 2.830 ( -2.560 1.786 0.000) 3.121 3.068 ( 4.160 -5.456 0.000) 6.861 3.344 ( 2.256 0.854 0.000) 2.412 3.355 ( -8.356 -7.668 0.000) 11.341 3.456 ( -3.654 -2.324 0.000) 4.330 4.059 ( 1.843 4.602 0.000) 4.957 4.232 ( -6.601 6.325 0.000) 9.142 4.524 ( 2.719 3.678 0.000) 4.574 4.543 ( 1.888 3.144 0.000) 3.667 4.985 ( 12.128 -3.565 0.000) 12.641 5.508 ( -12.768 -9.164 0.000) 15.716 19.193 ( 0.046 -0.126 0.000) 0.134 19.197 ( -0.141 -0.179 0.000) 0.228 19.380 ( -0.019 -0.131 0.000) 0.132 19.382 ( -0.072 -0.276 0.000) 0.285 41.200 ( 0.203 -0.008 0.000) 0.203 41.216 ( -0.420 0.048 0.000) 0.423 65.492 ( 5.355 3.141 0.000) 6.208 65.667 ( -2.804 0.140 0.000) 2.808 ======================= Grid point 22 (12/60) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -7.467 5.137 0.000) 9.063 1.225 ( 7.467 5.137 0.000) 9.063 1.247 ( -11.566 2.049 0.000) 11.746 1.247 ( 11.566 2.049 0.000) 11.746 1.568 ( -1.438 -1.550 0.000) 2.115 1.568 ( 1.438 -1.550 0.000) 2.115 1.617 ( -2.857 -5.652 0.000) 6.333 1.617 ( 2.857 -5.652 0.000) 6.333 1.694 ( -3.070 -4.355 0.000) 5.329 1.694 ( 3.070 -4.355 0.000) 5.329 1.867 ( -4.935 -0.209 0.000) 4.939 1.867 ( 4.935 -0.209 0.000) 4.939 1.954 ( -1.401 -1.345 0.000) 1.942 1.954 ( 1.401 -1.345 0.000) 1.942 2.448 ( -2.273 4.232 0.000) 4.804 2.448 ( 2.273 4.232 0.000) 4.804 2.745 ( -6.023 3.128 0.000) 6.787 2.745 ( 6.023 3.128 0.000) 6.787 3.190 ( -7.677 -7.473 0.000) 10.714 3.190 ( 7.677 -7.473 0.000) 10.714 3.393 ( -2.715 -0.539 0.000) 2.768 3.393 ( 2.715 -0.539 0.000) 2.768 4.118 ( -4.327 6.932 0.000) 8.171 4.118 ( 4.327 6.932 0.000) 8.171 4.558 ( -0.509 3.394 0.000) 3.432 4.558 ( 0.509 3.394 0.000) 3.432 5.243 ( -13.339 -7.244 0.000) 15.179 5.243 ( 13.339 -7.244 0.000) 15.179 19.194 ( -0.112 -0.188 0.000) 0.218 19.194 ( 0.112 -0.188 0.000) 0.218 19.380 ( -0.054 -0.265 0.000) 0.271 19.380 ( 0.054 -0.265 0.000) 0.271 41.207 ( -0.454 -0.010 0.000) 0.454 41.207 ( 0.454 -0.010 0.000) 0.454 65.593 ( -4.531 1.620 0.000) 4.811 65.593 ( 4.531 1.620 0.000) 4.811 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 8.151 8.151 0.000) 11.527 1.201 ( 7.179 7.179 0.000) 10.153 1.365 ( -0.274 -0.274 0.000) 0.387 1.402 ( -5.034 -5.034 0.000) 7.119 1.510 ( -0.040 -0.040 0.000) 0.057 1.534 ( -0.128 -0.128 0.000) 0.181 1.580 ( -2.383 -2.383 0.000) 3.370 1.597 ( -1.845 -1.845 0.000) 2.609 1.607 ( -0.645 -0.645 0.000) 0.913 1.683 ( -3.865 -3.865 0.000) 5.466 1.820 ( 2.475 2.475 0.000) 3.500 1.899 ( -2.597 -2.597 0.000) 3.673 1.904 ( -0.688 -0.688 0.000) 0.974 1.955 ( -1.792 -1.792 0.000) 2.534 2.467 ( 3.117 3.117 0.000) 4.409 2.533 ( 0.432 0.432 0.000) 0.611 2.686 ( 5.940 5.940 0.000) 8.401 2.861 ( 0.725 0.725 0.000) 1.025 2.999 ( -1.133 -1.133 0.000) 1.602 3.203 ( -7.560 -7.560 0.000) 10.691 3.363 ( 1.029 1.029 0.000) 1.455 3.414 ( -1.751 -1.751 0.000) 2.476 4.148 ( 4.401 4.401 0.000) 6.224 4.290 ( -0.562 -0.562 0.000) 0.795 4.589 ( 2.519 2.519 0.000) 3.563 4.598 ( 2.057 2.057 0.000) 2.910 4.976 ( 3.274 3.274 0.000) 4.631 5.306 ( -10.547 -10.547 0.000) 14.915 19.191 ( -0.052 -0.052 0.000) 0.074 19.194 ( -0.163 -0.163 0.000) 0.231 19.377 ( -0.157 -0.157 0.000) 0.222 19.377 ( -0.142 -0.142 0.000) 0.201 41.200 ( 0.096 0.096 0.000) 0.135 41.212 ( -0.361 -0.361 0.000) 0.510 65.561 ( 3.500 3.500 0.000) 4.949 65.660 ( -1.044 -1.044 0.000) 1.477 ======================= Grid point 31 (14/60) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -6.508 0.776 0.000) 6.554 1.283 ( 6.508 0.776 0.000) 6.554 1.320 ( -4.281 3.756 0.000) 5.695 1.320 ( 4.281 3.756 0.000) 5.695 1.543 ( -1.053 -0.749 0.000) 1.292 1.543 ( 1.053 -0.749 0.000) 1.292 1.548 ( -2.947 -0.840 0.000) 3.064 1.548 ( 2.947 -0.840 0.000) 3.064 1.622 ( -2.053 -2.705 0.000) 3.396 1.622 ( 2.053 -2.705 0.000) 3.396 1.857 ( -1.672 -0.860 0.000) 1.880 1.857 ( 1.672 -0.860 0.000) 1.880 1.916 ( -1.673 -2.053 0.000) 2.649 1.916 ( 1.673 -2.053 0.000) 2.649 2.517 ( -1.762 2.453 0.000) 3.020 2.517 ( 1.762 2.453 0.000) 3.020 2.810 ( -5.468 3.776 0.000) 6.645 2.810 ( 5.468 3.776 0.000) 6.645 3.058 ( -6.307 -5.964 0.000) 8.680 3.058 ( 6.307 -5.964 0.000) 8.680 3.385 ( -1.238 -0.219 0.000) 1.257 3.385 ( 1.238 -0.219 0.000) 1.257 4.235 ( -4.081 4.436 0.000) 6.027 4.235 ( 4.081 4.436 0.000) 6.027 4.617 ( -0.234 2.292 0.000) 2.304 4.617 ( 0.234 2.292 0.000) 2.304 5.105 ( -8.906 -5.763 0.000) 10.608 5.105 ( 8.906 -5.763 0.000) 10.608 19.191 ( -0.068 -0.133 0.000) 0.149 19.191 ( 0.068 -0.133 0.000) 0.149 19.375 ( -0.012 -0.193 0.000) 0.193 19.375 ( 0.012 -0.193 0.000) 0.193 41.205 ( -0.341 -0.141 0.000) 0.369 41.205 ( 0.341 -0.141 0.000) 0.369 65.623 ( -2.559 1.209 0.000) 2.830 65.623 ( 2.559 1.209 0.000) 2.830 ======================= Grid point 44 (15/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.358 ( -0.000 -0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.539 ( -0.000 -0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.551 ( -0.000 -0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.845 ( -0.000 -0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.882 ( -0.000 -0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 19.190 ( 0.000 0.000 0.000) 0.000 19.190 ( 0.000 0.000 0.000) 0.000 19.373 ( 0.000 0.000 0.000) 0.000 19.373 ( 0.000 0.000 0.000) 0.000 41.203 ( 0.000 0.000 0.000) 0.000 41.203 ( 0.000 0.000 0.000) 0.000 65.636 ( 0.000 0.000 0.000) 0.000 65.636 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 0.000 15.094) 15.094 0.316 ( 0.000 0.000 15.094) 15.094 0.573 ( 0.000 0.000 26.997) 26.997 1.395 ( -0.000 -0.000 1.760) 1.760 1.439 ( 0.000 0.000 -10.617) 10.617 1.439 ( 0.000 0.000 -10.617) 10.617 1.651 ( -0.000 -0.000 0.258) 0.258 1.651 ( -0.000 0.000 0.258) 0.258 1.747 ( 0.000 0.000 6.262) 6.262 1.809 ( 0.000 0.000 6.021) 6.021 1.809 ( 0.000 0.000 6.021) 6.021 2.069 ( 0.000 0.000 0.165) 0.165 2.069 ( -0.000 -0.000 0.165) 0.165 2.266 ( -0.000 -0.000 -9.173) 9.173 2.290 ( -0.000 -0.000 -0.552) 0.552 2.290 ( 0.000 0.000 -0.552) 0.552 2.444 ( 0.000 0.000 -3.461) 3.461 3.054 ( 0.000 -0.000 -0.278) 0.278 3.054 ( -0.000 0.000 -0.278) 0.278 3.088 ( -0.000 -0.000 1.377) 1.377 3.173 ( -0.000 -0.000 0.029) 0.029 4.193 ( 0.000 0.000 0.021) 0.021 4.193 ( 0.000 0.000 0.021) 0.021 4.249 ( 0.000 0.000 -0.567) 0.567 4.249 ( 0.000 0.000 -0.567) 0.567 4.313 ( 0.000 0.000 0.380) 0.380 4.919 ( 0.000 0.000 0.482) 0.482 6.178 ( 0.000 0.000 -1.031) 1.031 19.205 ( 0.000 0.000 0.210) 0.210 19.213 ( 0.000 0.000 0.001) 0.001 19.370 ( 0.000 0.000 -0.055) 0.055 19.370 ( 0.000 0.000 -0.055) 0.055 41.184 ( 0.000 0.000 0.064) 0.064 41.216 ( 0.000 0.000 0.101) 0.101 65.173 ( -0.000 -0.000 0.201) 0.201 65.173 ( 0.000 0.000 0.201) 0.201 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 11.346 0.000 11.293) 16.008 0.479 ( 13.221 0.000 9.531) 16.298 0.783 ( 18.535 0.000 17.215) 25.296 1.392 ( -0.308 0.000 1.339) 1.374 1.472 ( 3.106 0.000 -9.712) 10.197 1.483 ( 3.429 0.000 -10.809) 11.340 1.631 ( -2.182 0.000 0.259) 2.197 1.692 ( 3.658 0.000 -0.093) 3.659 1.723 ( -1.938 0.000 5.810) 6.124 1.835 ( 2.250 0.000 5.920) 6.334 1.863 ( 3.881 0.000 3.825) 5.449 2.047 ( -2.311 0.000 -0.094) 2.312 2.048 ( -1.975 0.000 1.135) 2.278 2.140 ( -5.180 0.000 1.427) 5.373 2.272 ( -1.735 0.000 -0.399) 1.780 2.276 ( -1.036 0.000 -1.032) 1.462 2.449 ( 0.444 0.000 -3.423) 3.452 2.982 ( -3.615 0.000 -2.709) 4.518 3.086 ( 3.151 0.000 -0.203) 3.158 3.195 ( 2.127 0.000 -0.025) 2.127 3.388 ( 12.768 0.000 -10.833) 16.744 4.077 ( -8.500 0.000 2.711) 8.922 4.158 ( -3.446 0.000 0.016) 3.446 4.195 ( -6.934 0.000 0.181) 6.936 4.277 ( 2.665 0.000 -0.533) 2.718 4.414 ( 4.565 0.000 4.023) 6.085 4.696 ( -5.377 0.000 6.773) 8.648 6.118 ( -5.924 0.000 -1.054) 6.017 19.201 ( -0.502 0.000 0.501) 0.709 19.205 ( -0.033 0.000 0.180) 0.183 19.371 ( 0.161 0.000 -0.062) 0.173 19.380 ( 0.478 0.000 -0.464) 0.667 41.186 ( 0.163 0.000 0.059) 0.174 41.213 ( -0.187 0.000 -0.017) 0.187 65.208 ( 3.384 0.000 0.209) 3.390 65.473 ( 14.052 0.000 -13.258) 19.319 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 12.030 0.000 8.787) 14.898 0.766 ( 14.489 0.000 5.382) 15.456 1.179 ( 18.745 0.000 6.719) 19.913 1.374 ( -1.811 0.000 1.833) 2.577 1.556 ( 5.001 0.000 -8.031) 9.461 1.556 ( -0.793 0.000 -2.829) 2.938 1.569 ( 0.697 0.000 -3.385) 3.456 1.675 ( -2.506 0.000 3.944) 4.673 1.775 ( 3.763 0.000 0.164) 3.766 1.890 ( 3.074 0.000 5.094) 5.949 1.918 ( 1.067 0.000 1.412) 1.770 1.988 ( -3.154 0.000 -0.699) 3.230 2.001 ( -2.216 0.000 2.532) 3.365 2.104 ( 0.873 0.000 3.706) 3.807 2.222 ( -3.208 0.000 0.139) 3.211 2.265 ( 0.099 0.000 -1.459) 1.462 2.463 ( 1.186 0.000 -3.470) 3.667 2.888 ( -5.709 0.000 -3.040) 6.468 3.175 ( 5.656 0.000 -0.170) 5.659 3.251 ( 3.313 0.000 -0.097) 3.315 3.514 ( 1.512 0.000 -6.834) 6.999 3.860 ( -12.534 0.000 5.761) 13.795 4.025 ( -7.656 0.000 -0.103) 7.656 4.063 ( -5.723 0.000 -0.013) 5.723 4.347 ( 3.977 0.000 -0.386) 3.996 4.461 ( 1.693 0.000 5.017) 5.295 4.822 ( 12.337 0.000 -2.094) 12.514 5.948 ( -10.820 0.000 -1.122) 10.878 19.197 ( -0.062 0.000 0.219) 0.228 19.203 ( -0.072 0.000 0.108) 0.130 19.376 ( 0.258 0.000 -0.081) 0.271 19.386 ( 0.159 0.000 -0.281) 0.323 41.190 ( 0.279 0.000 0.042) 0.282 41.210 ( -0.154 0.000 -0.148) 0.214 65.302 ( 5.733 0.000 0.179) 5.736 65.622 ( 2.650 0.000 -7.051) 7.532 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 11.290 0.000 6.717) 13.137 1.040 ( 12.716 0.000 3.433) 13.171 1.305 ( -5.387 0.000 3.508) 6.428 1.442 ( -6.868 0.000 1.143) 6.963 1.468 ( 8.615 0.000 -2.462) 8.960 1.614 ( -1.814 0.000 0.976) 2.060 1.669 ( 5.961 0.000 3.183) 6.757 1.676 ( 5.203 0.000 -5.939) 7.895 1.817 ( -0.035 0.000 1.993) 1.993 1.891 ( -4.038 0.000 -1.247) 4.226 1.944 ( 1.852 0.000 2.917) 3.456 1.953 ( 0.530 0.000 -0.580) 0.786 1.992 ( 2.058 0.000 3.713) 4.245 2.137 ( -1.100 0.000 1.061) 1.528 2.157 ( -0.305 0.000 2.891) 2.907 2.261 ( -1.236 0.000 -1.475) 1.924 2.514 ( 4.266 0.000 -3.625) 5.598 2.762 ( -6.694 0.000 -3.353) 7.487 3.305 ( 7.077 0.000 -0.386) 7.088 3.326 ( 4.121 0.000 0.037) 4.121 3.497 ( -2.727 0.000 -1.909) 3.329 3.625 ( -10.240 0.000 2.204) 10.475 3.904 ( -4.236 0.000 -0.639) 4.284 3.946 ( -5.394 0.000 -0.135) 5.396 4.424 ( 3.457 0.000 -0.017) 3.457 4.486 ( 0.559 0.000 2.208) 2.278 5.099 ( 14.786 0.000 -2.007) 14.922 5.696 ( -13.970 0.000 -1.255) 14.026 19.197 ( 0.083 0.000 0.045) 0.094 19.202 ( -0.111 0.000 0.031) 0.115 19.381 ( 0.256 0.000 -0.105) 0.276 19.387 ( -0.014 0.000 -0.176) 0.177 41.196 ( 0.311 0.000 0.002) 0.311 41.207 ( -0.191 0.000 -0.133) 0.233 65.426 ( 6.372 0.000 -0.057) 6.373 65.621 ( -2.271 0.000 -2.762) 3.575 ======================= Grid point 85 (20/60) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -9.056 0.000 5.225) 10.455 1.157 ( 9.056 0.000 5.225) 10.455 1.269 ( -10.012 0.000 2.225) 10.257 1.269 ( 10.012 0.000 2.225) 10.257 1.569 ( -2.759 0.000 -2.948) 4.038 1.569 ( 2.759 0.000 -2.948) 4.038 1.770 ( -2.049 0.000 3.406) 3.975 1.770 ( 2.049 0.000 3.406) 3.975 1.795 ( -3.787 0.000 -2.223) 4.391 1.795 ( 3.787 0.000 -2.223) 4.391 1.967 ( -0.128 0.000 2.078) 2.082 1.967 ( 0.128 0.000 2.078) 2.082 2.060 ( -4.084 0.000 2.336) 4.705 2.060 ( 4.084 0.000 2.336) 4.705 2.211 ( -3.280 0.000 -0.286) 3.292 2.211 ( 3.280 0.000 -0.286) 3.292 2.627 ( -6.523 0.000 -3.706) 7.502 2.627 ( 6.523 0.000 -3.706) 7.502 3.417 ( -4.799 0.000 0.339) 4.811 3.417 ( 4.799 0.000 0.339) 4.811 3.452 ( -7.575 0.000 -0.412) 7.586 3.452 ( 7.575 0.000 -0.412) 7.586 3.872 ( -1.327 0.000 -0.479) 1.411 3.872 ( 1.327 0.000 -0.479) 1.411 4.476 ( -1.596 0.000 0.740) 1.759 4.476 ( 1.596 0.000 0.740) 1.759 5.401 ( -15.191 0.000 -1.522) 15.267 5.401 ( 15.191 0.000 -1.522) 15.267 19.199 ( -0.125 0.000 -0.004) 0.125 19.199 ( 0.125 0.000 -0.004) 0.125 19.385 ( -0.162 0.000 -0.132) 0.208 19.385 ( 0.162 0.000 -0.132) 0.208 41.202 ( -0.264 0.000 -0.063) 0.271 41.202 ( 0.264 0.000 -0.063) 0.271 65.544 ( -5.149 0.000 -0.829) 5.216 65.544 ( 5.149 0.000 -0.829) 5.216 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 6.132 6.132 9.833) 13.111 0.599 ( 7.731 7.731 11.776) 16.069 0.999 ( 16.150 16.150 10.003) 24.934 1.394 ( -0.000 -0.000 1.406) 1.406 1.433 ( -0.214 -0.214 -10.086) 10.090 1.569 ( 4.791 4.791 -8.399) 10.791 1.664 ( 0.286 0.286 0.490) 0.635 1.665 ( -0.016 -0.016 -0.553) 0.554 1.699 ( -1.780 -1.780 5.495) 6.044 1.793 ( -0.973 -0.973 6.211) 6.362 1.942 ( 3.088 3.088 2.374) 4.971 2.011 ( -2.850 -2.850 -0.072) 4.031 2.045 ( -0.877 -0.877 1.805) 2.190 2.135 ( 0.807 0.807 2.449) 2.702 2.224 ( -3.245 -3.245 -0.423) 4.609 2.297 ( 0.980 0.980 -1.288) 1.892 2.454 ( 0.411 0.411 -3.411) 3.460 2.955 ( -2.996 -2.996 -2.511) 4.925 3.032 ( -0.681 -0.681 -0.528) 1.098 3.215 ( 1.876 1.876 -0.099) 2.655 3.505 ( 5.385 5.385 -8.266) 11.239 3.985 ( -9.884 -9.884 6.996) 15.631 4.073 ( -2.671 -2.671 0.233) 3.785 4.245 ( 0.658 0.658 -4.173) 4.275 4.310 ( 2.820 2.820 -0.588) 4.031 4.520 ( 6.828 6.828 -0.049) 9.656 4.582 ( -4.731 -4.731 8.656) 10.941 6.058 ( -5.861 -5.861 -1.060) 8.356 19.198 ( -0.204 -0.204 0.399) 0.492 19.204 ( -0.045 -0.045 0.156) 0.168 19.374 ( 0.181 0.181 -0.069) 0.265 19.382 ( 0.142 0.142 -0.390) 0.438 41.192 ( 0.353 0.353 -0.085) 0.506 41.212 ( -0.049 -0.049 -0.138) 0.155 65.236 ( 3.028 3.028 0.311) 4.294 65.568 ( 5.987 5.987 -10.997) 13.879 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 15.289 -1.501 5.598) 16.350 0.786 ( 10.438 5.135 8.679) 14.513 1.314 ( 13.746 9.909 2.774) 17.171 1.383 ( -1.264 0.800 1.654) 2.230 1.468 ( 3.748 -3.475 -8.584) 9.990 1.582 ( -5.395 1.705 0.270) 5.664 1.656 ( -0.989 -0.415 2.894) 3.086 1.659 ( 2.857 3.111 -1.597) 4.515 1.739 ( 3.364 -3.372 0.555) 4.796 1.793 ( 0.973 -4.378 5.389) 7.011 1.936 ( -4.138 -3.025 -0.305) 5.135 1.965 ( -0.166 0.483 1.372) 1.464 2.018 ( -1.559 0.038 2.315) 2.791 2.151 ( -3.839 -4.498 0.315) 5.922 2.193 ( 4.112 6.961 2.799) 8.556 2.327 ( 2.038 4.003 -1.797) 4.838 2.467 ( 1.200 0.309 -3.485) 3.699 2.871 ( -4.965 -1.537 -2.979) 5.991 3.081 ( 4.694 -5.961 -0.808) 7.630 3.264 ( 2.895 1.257 -0.191) 3.162 3.538 ( -1.443 0.004 -3.422) 3.714 3.764 ( -11.288 -7.658 5.847) 14.841 4.016 ( -3.045 0.706 0.134) 3.128 4.179 ( -6.558 7.175 -3.861) 10.459 4.379 ( 3.862 2.922 -0.506) 4.869 4.493 ( 0.054 2.882 4.721) 5.532 4.775 ( 13.349 -3.260 -1.202) 13.794 5.890 ( -10.668 -5.641 -1.086) 12.116 19.196 ( -0.040 -0.077 0.186) 0.205 19.203 ( -0.089 -0.073 0.099) 0.152 19.378 ( 0.159 0.137 -0.079) 0.225 19.384 ( 0.109 -0.128 -0.229) 0.284 41.196 ( 0.103 0.294 -0.021) 0.312 41.212 ( -0.031 0.243 -0.245) 0.346 65.325 ( 5.529 2.391 0.351) 6.034 65.644 ( 1.452 1.654 -5.669) 6.081 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 12.453 1.954 4.758) 13.473 1.005 ( 12.289 0.034 4.894) 13.228 1.324 ( -4.794 1.762 3.120) 5.985 1.445 ( -7.997 0.369 0.830) 8.048 1.494 ( 4.667 0.862 -4.931) 6.844 1.589 ( 4.256 -2.133 -2.995) 5.624 1.619 ( 0.753 -2.108 -1.438) 2.661 1.725 ( 2.728 1.778 5.208) 6.142 1.778 ( 0.233 -3.960 2.037) 4.459 1.844 ( -4.767 -3.952 -1.525) 6.377 1.846 ( 4.323 -4.907 4.435) 7.902 1.972 ( 1.094 1.059 2.125) 2.614 1.994 ( -0.921 0.381 1.902) 2.147 2.072 ( -3.949 -3.906 2.351) 6.032 2.269 ( 3.207 7.452 1.044) 8.180 2.352 ( -0.233 5.603 -2.094) 5.986 2.526 ( 5.001 1.254 -3.696) 6.344 2.764 ( -5.637 0.439 -3.564) 6.683 3.198 ( 6.784 -7.997 -0.945) 10.529 3.329 ( 3.563 0.361 -0.113) 3.583 3.472 ( -4.815 -3.602 -1.059) 6.106 3.555 ( -9.185 -4.991 2.823) 10.828 3.963 ( -1.793 4.694 -0.226) 5.030 4.045 ( -5.888 8.036 -1.797) 10.123 4.453 ( 3.256 2.676 -0.178) 4.218 4.508 ( 0.568 2.064 1.941) 2.889 5.057 ( 14.619 -3.771 -1.548) 15.177 5.643 ( -13.710 -5.204 -1.153) 14.710 19.196 ( 0.071 -0.088 0.059) 0.128 19.201 ( -0.122 -0.101 0.042) 0.164 19.381 ( 0.168 -0.033 -0.086) 0.192 19.385 ( -0.014 -0.177 -0.139) 0.225 41.199 ( 0.210 0.118 -0.030) 0.243 41.209 ( -0.216 0.275 -0.164) 0.387 65.445 ( 6.162 1.886 0.164) 6.446 65.633 ( -2.297 1.076 -2.213) 3.366 ======================= Grid point 94 (24/60) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -8.409 2.906 4.702) 10.063 1.188 ( 8.409 2.906 4.702) 10.063 1.254 ( -11.022 -0.782 2.090) 11.246 1.254 ( 11.022 -0.782 2.090) 11.246 1.561 ( -2.433 -0.846 -2.724) 3.749 1.561 ( 2.433 -0.846 -2.724) 3.749 1.726 ( -5.261 -5.384 -3.574) 8.333 1.726 ( 5.261 -5.384 -3.574) 8.333 1.773 ( -2.160 -1.357 3.817) 4.591 1.773 ( 2.160 -1.357 3.817) 4.591 1.943 ( -4.327 -3.818 3.218) 6.607 1.943 ( 4.327 -3.818 3.218) 6.607 2.010 ( -2.108 0.827 3.662) 4.306 2.010 ( 2.108 0.827 3.662) 4.306 2.323 ( -2.234 6.354 -1.302) 6.860 2.323 ( 2.234 6.354 -1.302) 6.860 2.645 ( -6.221 1.953 -3.943) 7.620 2.645 ( 6.221 1.953 -3.943) 7.620 3.344 ( -7.447 -7.784 -0.768) 10.800 3.344 ( 7.447 -7.784 -0.768) 10.800 3.413 ( -5.080 -1.116 0.706) 5.249 3.413 ( 5.080 -1.116 0.706) 5.249 3.963 ( -2.043 7.206 -0.642) 7.517 3.963 ( 2.043 7.206 -0.642) 7.517 4.501 ( -1.400 2.315 0.533) 2.758 4.501 ( 1.400 2.315 0.533) 2.758 5.354 ( -14.871 -4.539 -1.312) 15.603 5.354 ( 14.871 -4.539 -1.312) 15.603 19.198 ( -0.122 -0.108 0.019) 0.164 19.198 ( 0.122 -0.108 0.019) 0.164 19.384 ( -0.122 -0.147 -0.100) 0.216 19.384 ( 0.122 -0.147 -0.100) 0.216 41.204 ( -0.304 0.140 -0.080) 0.344 41.204 ( 0.304 0.140 -0.080) 0.344 65.559 ( -4.950 1.394 -0.527) 5.169 65.559 ( 4.950 1.394 -0.527) 5.169 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 9.729 9.729 4.508) 14.478 0.928 ( 8.430 8.430 6.527) 13.591 1.392 ( -0.050 -0.050 1.562) 1.564 1.431 ( 0.191 0.191 -7.746) 7.751 1.489 ( 5.916 5.916 -3.892) 9.228 1.594 ( -3.693 -3.693 -0.774) 5.279 1.605 ( -2.002 -2.002 2.771) 3.961 1.677 ( -0.616 -0.616 2.254) 2.416 1.732 ( -1.963 -1.963 5.394) 6.067 1.749 ( 4.411 4.411 5.228) 8.139 1.853 ( -4.709 -4.709 -0.713) 6.698 1.978 ( 0.302 0.302 2.744) 2.777 2.012 ( 0.066 0.066 2.807) 2.808 2.060 ( -4.265 -4.265 0.900) 6.098 2.316 ( 4.604 4.604 0.991) 6.586 2.420 ( 5.079 5.079 -2.402) 7.574 2.473 ( 0.538 0.538 -3.546) 3.627 2.832 ( -2.245 -2.245 -3.455) 4.692 3.015 ( -0.310 -0.310 -1.017) 1.107 3.297 ( 1.942 1.942 -0.309) 2.764 3.488 ( -4.792 -4.792 -0.839) 6.828 3.602 ( -7.852 -7.852 4.060) 11.823 4.035 ( 0.976 0.976 0.167) 1.391 4.265 ( 0.129 0.129 -5.163) 5.167 4.449 ( 3.767 3.767 -0.629) 5.364 4.539 ( 1.118 1.118 3.166) 3.538 4.785 ( 5.981 5.981 -0.198) 8.460 5.730 ( -10.127 -10.127 -0.993) 14.357 19.194 ( -0.049 -0.049 0.130) 0.147 19.201 ( -0.128 -0.128 0.082) 0.199 19.380 ( 0.044 0.044 -0.053) 0.082 19.382 ( -0.083 -0.083 -0.137) 0.180 41.198 ( 0.006 0.006 -0.038) 0.039 41.217 ( 0.099 0.099 -0.294) 0.325 65.397 ( 4.645 4.645 0.602) 6.597 65.669 ( 0.478 0.478 -3.071) 3.145 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 13.022 4.535 2.751) 14.061 1.105 ( 8.831 6.533 4.791) 11.984 1.365 ( -2.974 1.991 2.296) 4.252 1.449 ( -6.639 -0.545 -0.825) 6.712 1.473 ( 1.598 -1.778 -4.611) 5.194 1.563 ( 1.890 -0.867 -4.925) 5.346 1.577 ( -1.551 -2.115 1.225) 2.894 1.676 ( -0.996 -4.558 1.769) 4.989 1.700 ( -0.887 -3.186 4.108) 5.274 1.759 ( -4.210 -4.384 -0.996) 6.159 1.841 ( 4.086 2.462 6.937) 8.419 1.960 ( -2.308 -1.337 2.722) 3.811 2.002 ( -0.318 -2.466 4.063) 4.763 2.028 ( 0.553 0.985 4.203) 4.352 2.380 ( 2.183 3.592 -1.056) 4.334 2.449 ( -1.004 3.958 -3.122) 5.140 2.565 ( 7.119 2.691 -3.579) 8.410 2.784 ( -2.824 1.416 -4.278) 5.318 3.057 ( 4.325 -5.362 -0.936) 6.952 3.339 ( 1.858 0.369 -0.358) 1.928 3.354 ( -7.782 -6.963 -0.064) 10.443 3.472 ( -5.005 -3.417 1.424) 6.225 4.059 ( 1.681 4.663 0.042) 4.957 4.201 ( -4.927 6.431 -2.513) 8.482 4.518 ( 2.898 3.514 -0.492) 4.581 4.558 ( 0.781 2.631 1.196) 2.994 4.978 ( 11.922 -3.054 -0.593) 12.321 5.498 ( -12.710 -8.981 -0.886) 15.588 19.194 ( 0.029 -0.104 0.093) 0.142 19.198 ( -0.142 -0.158 0.072) 0.224 19.380 ( -0.007 -0.096 -0.034) 0.102 19.381 ( -0.040 -0.223 -0.053) 0.233 41.199 ( 0.192 -0.012 -0.055) 0.200 41.214 ( -0.347 0.068 -0.180) 0.397 65.499 ( 5.250 3.390 0.615) 6.280 65.656 ( -1.850 0.892 -1.009) 2.288 ======================= Grid point 103 (27/60) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -5.019 2.290 1.819) 5.809 1.256 ( 5.019 2.290 1.819) 5.809 1.271 ( -1.046 3.652 3.075) 4.887 1.271 ( 1.046 3.652 3.075) 4.887 1.537 ( -2.579 -1.399 -2.155) 3.640 1.537 ( 2.579 -1.399 -2.155) 3.640 1.615 ( -3.829 -4.660 -1.713) 6.270 1.615 ( 3.829 -4.660 -1.713) 6.270 1.706 ( -1.336 -4.202 1.825) 4.772 1.706 ( 1.336 -4.202 1.825) 4.772 1.907 ( -2.759 -0.558 4.153) 5.017 1.907 ( 2.759 -0.558 4.153) 5.017 2.021 ( -1.210 -0.555 5.598) 5.754 2.021 ( 1.210 -0.555 5.598) 5.754 2.419 ( -1.833 3.617 -2.716) 4.880 2.419 ( 1.833 3.617 -2.716) 4.880 2.700 ( -5.760 3.068 -4.306) 7.818 2.700 ( 5.760 3.068 -4.306) 7.818 3.184 ( -7.987 -7.486 -0.485) 10.958 3.184 ( 7.987 -7.486 -0.485) 10.958 3.393 ( -3.133 -0.887 0.012) 3.256 3.393 ( 3.133 -0.887 0.012) 3.256 4.111 ( -3.632 7.011 -0.617) 7.920 4.111 ( 3.632 7.011 -0.617) 7.920 4.558 ( -0.975 3.087 0.041) 3.238 4.558 ( 0.975 3.087 0.041) 3.238 5.234 ( -13.280 -6.906 -0.792) 14.989 5.234 ( 13.280 -6.906 -0.792) 14.989 19.195 ( -0.104 -0.151 0.075) 0.199 19.195 ( 0.104 -0.151 0.075) 0.199 19.380 ( -0.049 -0.217 -0.024) 0.223 19.380 ( 0.049 -0.217 -0.024) 0.223 41.206 ( -0.419 -0.004 -0.089) 0.428 41.206 ( 0.419 -0.004 -0.089) 0.428 65.595 ( -4.083 2.044 0.161) 4.569 65.595 ( 4.083 2.044 0.161) 4.569 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 7.375 7.375 1.364) 10.519 1.241 ( 6.532 6.532 3.496) 9.877 1.384 ( -0.976 -0.976 1.423) 1.982 1.403 ( -3.997 -3.997 0.395) 5.667 1.461 ( 1.679 1.679 -3.497) 4.227 1.549 ( -0.266 -0.266 -2.672) 2.698 1.549 ( -0.695 -0.695 1.071) 1.454 1.612 ( -2.374 -2.374 1.256) 3.584 1.650 ( -1.800 -1.800 2.985) 3.923 1.678 ( -3.377 -3.377 -0.345) 4.789 1.877 ( 0.985 0.985 5.410) 5.586 1.929 ( -2.104 -2.104 3.180) 4.355 1.961 ( -0.369 -0.369 5.213) 5.239 2.030 ( -1.341 -1.341 6.465) 6.738 2.437 ( 2.490 2.490 -2.880) 4.549 2.494 ( 0.398 0.398 -3.735) 3.778 2.649 ( 5.701 5.701 -3.577) 8.820 2.809 ( 0.502 0.502 -4.928) 4.979 2.992 ( -0.838 -0.838 -0.568) 1.314 3.199 ( -7.862 -7.862 -0.258) 11.122 3.357 ( 0.989 0.989 -0.464) 1.474 3.415 ( -2.253 -2.253 0.092) 3.187 4.149 ( 4.301 4.301 0.038) 6.083 4.270 ( 0.249 0.249 -1.642) 1.679 4.581 ( 2.522 2.522 -0.648) 3.625 4.602 ( 1.489 1.489 0.245) 2.120 4.975 ( 3.322 3.322 -0.076) 4.698 5.300 ( -10.353 -10.353 -0.547) 14.651 19.192 ( -0.040 -0.040 0.125) 0.137 19.195 ( -0.143 -0.143 0.110) 0.230 19.377 ( -0.122 -0.122 0.019) 0.174 19.377 ( -0.116 -0.116 0.030) 0.167 41.200 ( 0.097 0.097 -0.053) 0.147 41.211 ( -0.318 -0.318 -0.121) 0.466 65.572 ( 3.572 3.572 0.918) 5.134 65.661 ( -0.498 -0.498 0.131) 0.716 ======================= Grid point 112 (29/60) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -5.769 0.418 0.112) 5.785 1.284 ( 5.769 0.418 0.112) 5.785 1.351 ( -3.528 3.275 2.690) 5.514 1.351 ( 3.528 3.275 2.690) 5.514 1.521 ( -2.926 0.378 -1.222) 3.194 1.521 ( 2.926 0.378 -1.222) 3.194 1.561 ( -1.833 -0.888 0.224) 2.049 1.561 ( 1.833 -0.888 0.224) 2.049 1.636 ( -0.681 -2.569 1.228) 2.928 1.636 ( 0.681 -2.569 1.228) 2.928 1.894 ( -1.123 -0.732 4.091) 4.305 1.894 ( 1.123 -0.732 4.091) 4.305 1.986 ( -2.361 -2.388 6.155) 7.011 1.986 ( 2.361 -2.388 6.155) 7.011 2.479 ( -1.601 2.204 -3.587) 4.504 2.479 ( 1.601 2.204 -3.587) 4.504 2.765 ( -4.898 3.676 -4.395) 7.538 2.765 ( 4.898 3.676 -4.395) 7.538 3.051 ( -6.252 -5.961 -0.558) 8.657 3.051 ( 6.252 -5.961 -0.558) 8.657 3.380 ( -1.353 -0.359 -0.416) 1.460 3.380 ( 1.353 -0.359 -0.416) 1.460 4.230 ( -3.565 4.522 -0.448) 5.775 4.230 ( 3.565 4.522 -0.448) 5.775 4.613 ( -0.500 2.081 -0.437) 2.185 4.613 ( 0.500 2.081 -0.437) 2.185 5.103 ( -8.745 -5.495 -0.232) 10.330 5.103 ( 8.745 -5.495 -0.232) 10.330 19.193 ( -0.062 -0.107 0.133) 0.181 19.193 ( 0.062 -0.107 0.133) 0.181 19.376 ( -0.014 -0.158 0.053) 0.167 19.376 ( 0.014 -0.158 0.053) 0.167 41.204 ( -0.322 -0.124 -0.065) 0.351 41.204 ( 0.322 -0.124 -0.065) 0.351 65.633 ( -2.336 1.487 0.799) 2.882 65.633 ( 2.336 1.487 0.799) 2.882 ======================= Grid point 125 (30/60) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.000 -0.000 -0.188) 0.188 1.283 ( 0.000 0.000 -0.188) 0.188 1.385 ( -0.000 -0.000 2.279) 2.279 1.385 ( 0.000 0.000 2.279) 2.279 1.534 ( 0.000 0.000 -1.123) 1.123 1.534 ( 0.000 0.000 -1.123) 1.123 1.558 ( -0.000 -0.000 1.327) 1.327 1.558 ( 0.000 0.000 1.327) 1.327 1.609 ( -0.000 -0.000 1.087) 1.087 1.609 ( 0.000 0.000 1.087) 1.087 1.886 ( 0.000 0.000 4.163) 4.163 1.886 ( 0.000 0.000 4.163) 4.163 1.955 ( 0.000 0.000 5.891) 5.891 1.955 ( 0.000 0.000 5.891) 5.891 2.501 ( 0.000 0.000 -3.777) 3.777 2.501 ( 0.000 0.000 -3.777) 3.777 2.825 ( -0.000 -0.000 -5.305) 5.305 2.825 ( 0.000 0.000 -5.305) 5.305 2.969 ( 0.000 0.000 0.226) 0.226 2.969 ( 0.000 0.000 0.226) 0.226 3.377 ( 0.000 0.000 -0.525) 0.525 3.377 ( 0.000 0.000 -0.525) 0.525 4.278 ( 0.000 0.000 -0.371) 0.371 4.278 ( 0.000 0.000 -0.371) 0.371 4.634 ( 0.000 0.000 -0.630) 0.630 4.634 ( 0.000 0.000 -0.630) 0.630 5.043 ( 0.000 0.000 0.025) 0.025 5.043 ( 0.000 0.000 0.025) 0.025 19.191 ( 0.000 0.000 0.157) 0.157 19.191 ( 0.000 0.000 0.157) 0.157 19.374 ( 0.000 0.000 0.084) 0.084 19.374 ( 0.000 0.000 0.084) 0.084 41.202 ( 0.000 0.000 -0.048) 0.048 41.202 ( 0.000 0.000 -0.048) 0.048 65.648 ( 0.000 0.000 1.051) 1.051 65.648 ( 0.000 0.000 1.051) 1.051 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 0.000 14.463) 14.463 0.624 ( -0.000 0.000 14.463) 14.463 1.110 ( 0.000 0.000 24.376) 24.376 1.200 ( 0.000 0.000 -12.290) 12.290 1.200 ( 0.000 0.000 -12.290) 12.290 1.435 ( 0.000 0.000 1.717) 1.717 1.657 ( 0.000 0.000 0.219) 0.219 1.657 ( 0.000 0.000 0.219) 0.219 1.907 ( 0.000 0.000 3.286) 3.286 1.907 ( 0.000 0.000 3.286) 3.286 1.912 ( 0.000 0.000 8.841) 8.841 2.002 ( 0.000 0.000 -15.686) 15.686 2.073 ( 0.000 0.000 0.139) 0.139 2.073 ( 0.000 0.000 0.139) 0.139 2.277 ( 0.000 0.000 -0.578) 0.578 2.277 ( 0.000 0.000 -0.578) 0.578 2.341 ( 0.000 0.000 -6.159) 6.159 3.047 ( 0.000 -0.000 -0.285) 0.285 3.047 ( -0.000 0.000 -0.285) 0.285 3.116 ( 0.000 0.000 1.060) 1.060 3.174 ( 0.000 0.000 0.026) 0.026 4.193 ( 0.000 -0.000 0.024) 0.024 4.193 ( -0.000 0.000 0.024) 0.024 4.236 ( 0.000 0.000 -0.568) 0.568 4.236 ( -0.000 -0.000 -0.568) 0.568 4.322 ( 0.000 0.000 0.379) 0.379 4.930 ( 0.000 0.000 0.474) 0.474 6.154 ( 0.000 0.000 -1.037) 1.037 19.210 ( 0.000 0.000 0.210) 0.210 19.213 ( -0.000 -0.000 0.001) 0.001 19.369 ( 0.000 0.000 -0.055) 0.055 19.369 ( 0.000 0.000 -0.055) 0.055 41.185 ( -0.000 -0.000 0.064) 0.064 41.219 ( 0.000 0.000 0.101) 0.101 65.178 ( 0.000 0.000 0.201) 0.201 65.178 ( 0.000 0.000 0.201) 0.201 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 8.123 0.000 12.174) 14.635 0.720 ( 8.142 0.000 11.731) 14.280 1.183 ( 5.740 0.000 14.162) 15.281 1.240 ( 3.955 0.000 -11.528) 12.187 1.262 ( 7.272 0.000 -4.928) 8.785 1.435 ( 0.000 0.000 1.605) 1.605 1.638 ( -1.918 0.000 0.343) 1.948 1.689 ( 3.056 0.000 -0.126) 3.058 1.870 ( -2.520 0.000 6.916) 7.361 1.926 ( 0.645 0.000 -1.615) 1.739 1.939 ( 1.550 0.000 4.468) 4.730 2.019 ( 1.783 0.000 -5.501) 5.783 2.054 ( -0.922 0.000 -1.964) 2.169 2.077 ( 0.229 0.000 1.426) 1.444 2.250 ( -1.976 0.000 -1.265) 2.346 2.264 ( -1.312 0.000 -0.372) 1.363 2.349 ( 0.510 0.000 -5.858) 5.880 2.965 ( -5.249 0.000 0.477) 5.271 3.082 ( 3.308 0.000 -0.177) 3.313 3.195 ( 2.002 0.000 -0.048) 2.002 3.262 ( 9.159 0.000 -3.192) 9.699 4.104 ( -6.281 0.000 0.652) 6.315 4.158 ( -3.461 0.000 0.018) 3.461 4.188 ( -5.576 0.000 -0.511) 5.600 4.265 ( 2.754 0.000 -0.532) 2.805 4.452 ( 9.841 0.000 0.643) 9.862 4.794 ( -9.860 0.000 2.666) 10.214 6.094 ( -5.975 0.000 -1.059) 6.068 19.208 ( -0.420 0.000 0.147) 0.445 19.209 ( -0.096 0.000 0.180) 0.205 19.370 ( 0.145 0.000 -0.062) 0.158 19.373 ( 0.381 0.000 -0.188) 0.425 41.187 ( 0.153 0.000 0.059) 0.164 41.214 ( -0.360 0.000 0.069) 0.366 65.213 ( 3.392 0.000 0.209) 3.399 65.312 ( 10.491 0.000 -3.654) 11.109 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 9.973 0.000 8.761) 13.274 0.914 ( 11.179 0.000 8.393) 13.979 1.289 ( 5.029 0.000 -2.052) 5.432 1.346 ( 5.815 0.000 -8.220) 10.069 1.436 ( 0.561 0.000 0.433) 0.708 1.494 ( 14.024 0.000 5.930) 15.226 1.579 ( -3.913 0.000 0.772) 3.989 1.745 ( -0.465 0.000 0.842) 0.962 1.823 ( 0.154 0.000 5.109) 5.111 1.926 ( -0.340 0.000 -2.930) 2.950 1.973 ( -4.115 0.000 -0.871) 4.206 1.975 ( 1.992 0.000 2.926) 3.540 2.071 ( -0.753 0.000 3.994) 4.065 2.123 ( 4.559 0.000 -0.206) 4.564 2.227 ( -0.153 0.000 -1.927) 1.933 2.227 ( -2.163 0.000 0.255) 2.178 2.363 ( 1.134 0.000 -5.902) 6.010 2.840 ( -7.227 0.000 -1.317) 7.346 3.173 ( 5.584 0.000 -0.085) 5.585 3.248 ( 3.262 0.000 -0.171) 3.267 3.406 ( 4.855 0.000 -3.549) 6.014 3.943 ( -11.661 0.000 2.739) 11.979 4.015 ( -8.794 0.000 -0.924) 8.843 4.062 ( -5.783 0.000 -0.010) 5.783 4.338 ( 4.250 0.000 -0.383) 4.267 4.574 ( -1.318 0.000 5.214) 5.378 4.766 ( 11.109 0.000 -3.043) 11.518 5.922 ( -10.929 0.000 -1.127) 10.987 19.201 ( -0.250 0.000 0.135) 0.284 19.206 ( -0.166 0.000 0.108) 0.198 19.374 ( 0.233 0.000 -0.081) 0.246 19.380 ( 0.260 0.000 -0.216) 0.339 41.191 ( 0.248 0.000 0.042) 0.252 41.208 ( -0.247 0.000 -0.056) 0.253 65.306 ( 5.627 0.000 0.181) 5.630 65.495 ( 6.545 0.000 -4.395) 7.884 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 9.926 0.000 7.486) 12.432 1.136 ( 10.563 0.000 5.294) 11.816 1.378 ( -2.363 0.000 2.628) 3.534 1.390 ( 5.099 0.000 -4.556) 6.838 1.475 ( -6.226 0.000 1.590) 6.425 1.532 ( 7.932 0.000 -6.174) 10.052 1.644 ( -7.030 0.000 0.530) 7.050 1.764 ( 11.185 0.000 5.635) 12.524 1.850 ( -6.479 0.000 -2.081) 6.805 1.884 ( 2.979 0.000 4.007) 4.993 1.954 ( 1.875 0.000 -0.613) 1.972 2.013 ( 1.680 0.000 3.085) 3.513 2.069 ( 0.914 0.000 3.756) 3.865 2.152 ( -2.326 0.000 0.595) 2.401 2.209 ( 0.721 0.000 1.746) 1.889 2.220 ( -1.048 0.000 -2.346) 2.569 2.414 ( 4.278 0.000 -5.546) 7.004 2.684 ( -8.039 0.000 -3.465) 8.754 3.297 ( 6.639 0.000 -0.322) 6.647 3.325 ( 4.572 0.000 -0.041) 4.572 3.458 ( 0.283 0.000 -1.584) 1.609 3.670 ( -13.208 0.000 1.831) 13.335 3.887 ( -4.231 0.000 -0.785) 4.304 3.943 ( -5.651 0.000 -0.130) 5.652 4.424 ( 4.063 0.000 -0.011) 4.063 4.537 ( -1.791 0.000 2.258) 2.882 5.052 ( 15.535 0.000 -2.127) 15.680 5.667 ( -14.184 0.000 -1.265) 14.240 19.198 ( -0.021 0.000 0.032) 0.039 19.202 ( -0.184 0.000 0.031) 0.187 19.379 ( 0.228 0.000 -0.105) 0.251 19.383 ( 0.049 0.000 -0.167) 0.174 41.196 ( 0.252 0.000 0.004) 0.252 41.204 ( -0.152 0.000 -0.098) 0.181 65.425 ( 5.889 0.000 -0.048) 5.889 65.563 ( 0.485 0.000 -2.313) 2.364 ======================= Grid point 166 (35/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -6.991 0.000 6.193) 9.340 1.284 ( 6.991 0.000 6.193) 9.340 1.328 ( -8.463 0.000 2.997) 8.978 1.328 ( 8.463 0.000 2.997) 8.978 1.501 ( -6.300 0.000 -3.505) 7.210 1.501 ( 6.300 0.000 -3.505) 7.210 1.700 ( -8.109 0.000 -4.213) 9.138 1.700 ( 8.109 0.000 -4.213) 9.138 1.895 ( -2.117 0.000 5.914) 6.282 1.895 ( 2.117 0.000 5.914) 6.282 2.020 ( -2.818 0.000 2.399) 3.701 2.020 ( 2.818 0.000 2.399) 3.701 2.096 ( -2.318 0.000 0.883) 2.481 2.096 ( 2.318 0.000 0.883) 2.481 2.207 ( -0.441 0.000 -0.052) 0.444 2.207 ( 0.441 0.000 -0.052) 0.444 2.530 ( -7.049 0.000 -4.960) 8.619 2.530 ( 7.049 0.000 -4.960) 8.619 3.414 ( -4.385 0.000 -0.524) 4.416 3.414 ( 4.385 0.000 -0.524) 4.416 3.452 ( -8.548 0.000 0.414) 8.558 3.452 ( 8.548 0.000 0.414) 8.558 3.861 ( -1.796 0.000 -0.485) 1.860 3.861 ( 1.796 0.000 -0.485) 1.860 4.493 ( -2.783 0.000 0.748) 2.882 4.493 ( 2.783 0.000 0.748) 2.882 5.366 ( -15.631 0.000 -1.547) 15.707 5.366 ( 15.631 0.000 -1.547) 15.707 19.199 ( -0.126 0.000 -0.006) 0.127 19.199 ( 0.126 0.000 -0.006) 0.127 19.382 ( -0.127 0.000 -0.130) 0.182 19.382 ( 0.127 0.000 -0.130) 0.182 41.201 ( -0.187 0.000 -0.054) 0.195 41.201 ( 0.187 0.000 -0.054) 0.195 65.526 ( -3.838 0.000 -0.763) 3.913 65.526 ( 3.838 0.000 -0.763) 3.913 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 3.297 3.297 12.450) 13.295 0.833 ( 6.451 6.451 10.179) 13.669 1.205 ( 0.522 0.522 -11.708) 11.731 1.246 ( 4.836 4.836 6.753) 9.611 1.387 ( 6.358 6.358 0.532) 9.007 1.457 ( 4.352 4.352 1.082) 6.249 1.653 ( -0.560 -0.560 -0.479) 0.926 1.676 ( 0.634 0.634 0.525) 1.039 1.828 ( -2.649 -2.649 5.441) 6.606 1.911 ( -1.039 -1.039 5.550) 5.742 1.949 ( 0.475 0.475 -5.552) 5.593 2.009 ( -3.136 -3.136 -0.138) 4.438 2.088 ( 2.432 2.432 1.955) 3.956 2.113 ( 4.641 4.641 -0.627) 6.593 2.217 ( -2.630 -2.630 -0.057) 3.720 2.261 ( -0.065 -0.065 -1.944) 1.946 2.355 ( 0.368 0.368 -5.818) 5.842 2.931 ( -4.241 -4.241 -0.004) 5.998 3.020 ( -0.978 -0.978 -0.541) 1.486 3.213 ( 1.755 1.755 -0.101) 2.483 3.394 ( 7.700 7.700 -3.084) 11.318 4.078 ( -2.674 -2.674 0.239) 3.789 4.079 ( -7.300 -7.300 2.862) 10.714 4.179 ( -1.703 -1.703 -2.493) 3.466 4.296 ( 2.799 2.799 -0.587) 4.002 4.519 ( 6.642 6.642 -0.047) 9.394 4.708 ( -6.340 -6.340 3.571) 9.652 6.034 ( -5.877 -5.877 -1.065) 8.379 19.204 ( -0.279 -0.279 0.174) 0.432 19.208 ( -0.094 -0.094 0.161) 0.209 19.373 ( 0.173 0.173 -0.069) 0.253 19.375 ( 0.190 0.190 -0.216) 0.345 41.191 ( 0.284 0.284 -0.022) 0.402 41.211 ( -0.230 -0.230 0.013) 0.326 65.243 ( 3.151 3.151 0.311) 4.467 65.403 ( 7.280 7.280 -4.685) 11.311 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 11.461 -1.562 9.014) 14.664 0.977 ( 8.006 4.043 8.600) 12.426 1.263 ( 4.972 -2.243 -9.564) 11.010 1.347 ( 4.883 2.084 -2.744) 5.976 1.424 ( 0.067 0.323 2.103) 2.128 1.589 ( -4.667 0.855 0.237) 4.751 1.659 ( 11.874 10.935 4.468) 16.749 1.714 ( -0.097 -2.845 0.926) 2.994 1.792 ( 0.370 -2.883 4.216) 5.121 1.890 ( -0.766 -3.194 3.609) 4.880 1.922 ( -5.106 -3.325 -0.789) 6.144 1.970 ( 1.336 1.039 -2.467) 2.992 2.089 ( -1.286 0.896 4.284) 4.561 2.169 ( -1.827 -2.884 1.605) 3.772 2.228 ( 4.996 6.524 1.061) 8.285 2.274 ( 1.402 2.887 -3.100) 4.462 2.365 ( 1.061 0.195 -6.043) 6.138 2.815 ( -6.716 -2.492 -2.085) 7.461 3.062 ( 4.330 -6.411 -0.871) 7.785 3.260 ( 2.820 1.125 -0.215) 3.044 3.489 ( 1.485 3.453 -1.412) 4.015 3.866 ( -12.816 -7.439 3.796) 15.297 4.017 ( -3.583 1.065 -0.176) 3.742 4.106 ( -5.031 3.359 -2.809) 6.670 4.367 ( 4.080 2.712 -0.507) 4.925 4.586 ( -2.263 0.898 3.743) 4.465 4.743 ( 12.006 -1.271 -1.725) 12.195 5.865 ( -10.714 -5.560 -1.090) 12.120 19.199 ( -0.186 -0.119 0.123) 0.253 19.205 ( -0.161 -0.085 0.107) 0.211 19.376 ( 0.152 0.147 -0.084) 0.227 19.380 ( 0.210 -0.046 -0.181) 0.281 41.195 ( 0.142 0.247 -0.026) 0.287 41.208 ( -0.085 0.070 -0.121) 0.164 65.333 ( 5.481 2.712 0.353) 6.126 65.536 ( 4.956 3.503 -3.910) 7.219 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 11.997 -1.648 5.675) 13.374 1.147 ( 8.697 2.417 7.193) 11.542 1.380 ( 4.657 -1.060 -4.159) 6.333 1.392 ( -0.614 0.765 0.697) 1.204 1.463 ( -0.320 -1.686 -1.826) 2.506 1.481 ( -0.121 -1.303 -2.347) 2.687 1.632 ( -6.432 -1.106 0.651) 6.559 1.795 ( -7.161 -4.522 -1.863) 8.672 1.834 ( 3.269 -1.523 3.970) 5.364 1.849 ( 2.461 -1.023 3.687) 4.549 1.925 ( 6.203 -0.414 3.317) 7.047 2.011 ( 2.838 3.150 0.861) 4.327 2.065 ( -1.008 -0.260 4.902) 5.011 2.134 ( -1.642 -0.473 3.488) 3.885 2.287 ( 0.318 4.343 -2.734) 5.142 2.296 ( 0.775 5.325 0.101) 5.382 2.422 ( 4.710 1.013 -5.928) 7.639 2.674 ( -7.090 -0.798 -4.418) 8.392 3.177 ( 6.906 -8.311 -0.977) 10.850 3.326 ( 3.912 0.107 -0.143) 3.916 3.457 ( -4.434 -2.601 -0.421) 5.158 3.612 ( -11.542 -4.928 2.308) 12.761 3.953 ( -2.124 5.601 -0.759) 6.038 4.009 ( -4.164 5.866 -1.238) 7.300 4.449 ( 3.813 2.340 -0.179) 4.477 4.551 ( -1.465 1.283 1.809) 2.658 5.021 ( 14.889 -2.773 -1.622) 15.231 5.616 ( -13.831 -4.975 -1.160) 14.744 19.197 ( -0.007 -0.060 0.043) 0.075 19.202 ( -0.176 -0.071 0.048) 0.196 19.379 ( 0.161 0.009 -0.087) 0.183 19.382 ( 0.043 -0.098 -0.130) 0.168 41.198 ( 0.173 0.070 -0.029) 0.189 41.206 ( -0.132 0.219 -0.128) 0.286 65.449 ( 5.739 2.342 0.172) 6.200 65.587 ( 0.125 2.106 -1.887) 2.831 ======================= Grid point 175 (39/60) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -5.980 1.074 5.062) 7.908 1.300 ( 5.980 1.074 5.062) 7.908 1.313 ( -7.227 -0.472 3.591) 8.084 1.313 ( 7.227 -0.472 3.591) 8.084 1.499 ( -6.090 -0.191 -3.080) 6.827 1.499 ( 6.090 -0.191 -3.080) 6.827 1.633 ( -8.551 -4.976 -4.467) 10.855 1.633 ( 8.551 -4.976 -4.467) 10.855 1.865 ( -0.295 -4.388 3.775) 5.795 1.865 ( 0.295 -4.388 3.775) 5.795 2.028 ( -2.988 -0.780 4.604) 5.544 2.028 ( 2.988 -0.780 4.604) 5.544 2.088 ( -3.655 3.929 3.412) 6.359 2.088 ( 3.655 3.929 3.412) 6.359 2.291 ( -0.723 4.356 -1.509) 4.666 2.291 ( 0.723 4.356 -1.509) 4.666 2.537 ( -6.488 0.988 -5.851) 8.792 2.537 ( 6.488 0.988 -5.851) 8.792 3.328 ( -7.726 -7.348 -0.716) 10.686 3.328 ( 7.726 -7.348 -0.716) 10.686 3.428 ( -6.743 -1.728 0.627) 6.989 3.428 ( 6.743 -1.728 0.627) 6.989 3.948 ( -1.634 7.090 -0.616) 7.302 3.948 ( 1.634 7.090 -0.616) 7.302 4.513 ( -2.507 1.850 0.522) 3.159 4.513 ( 2.507 1.850 0.522) 3.159 5.324 ( -15.131 -4.073 -1.329) 15.726 5.324 ( 15.131 -4.073 -1.329) 15.726 19.198 ( -0.122 -0.057 0.018) 0.136 19.198 ( 0.122 -0.057 0.018) 0.136 19.382 ( -0.097 -0.079 -0.099) 0.160 19.382 ( 0.097 -0.079 -0.099) 0.160 41.202 ( -0.237 0.112 -0.071) 0.272 41.202 ( 0.237 0.112 -0.071) 0.272 65.547 ( -3.765 2.023 -0.475) 4.301 65.547 ( 3.765 2.023 -0.475) 4.301 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 7.322 7.322 7.503) 12.787 1.082 ( 6.358 6.358 7.314) 11.590 1.258 ( 2.191 2.191 -8.700) 9.236 1.395 ( 2.344 2.344 -4.293) 5.424 1.433 ( 0.360 0.360 1.411) 1.499 1.577 ( -3.543 -3.543 -0.747) 5.066 1.657 ( -1.994 -1.994 1.911) 3.407 1.736 ( -1.648 -1.648 2.697) 3.564 1.832 ( -3.417 -3.417 2.999) 5.687 1.834 ( -4.636 -4.636 -0.130) 6.558 1.869 ( 8.908 8.908 5.810) 13.873 2.020 ( 3.598 3.598 0.360) 5.101 2.098 ( -0.225 -0.225 5.154) 5.164 2.104 ( -2.436 -2.436 3.793) 5.124 2.335 ( 3.697 3.697 -0.870) 5.300 2.355 ( 4.234 4.234 -1.953) 6.298 2.368 ( 0.338 0.338 -6.412) 6.430 2.744 ( -4.172 -4.172 -4.378) 7.347 2.991 ( -0.433 -0.433 -1.063) 1.227 3.290 ( 1.826 1.826 -0.338) 2.604 3.482 ( -3.852 -3.852 0.135) 5.449 3.683 ( -9.892 -9.892 3.339) 14.382 4.039 ( 0.947 0.947 0.186) 1.352 4.164 ( 1.322 1.322 -4.007) 4.422 4.435 ( 3.746 3.746 -0.625) 5.335 4.591 ( -0.413 -0.413 1.686) 1.785 4.781 ( 5.993 5.993 -0.199) 8.478 5.707 ( -10.002 -10.002 -0.995) 14.179 19.197 ( -0.093 -0.093 0.094) 0.162 19.203 ( -0.143 -0.143 0.100) 0.225 19.378 ( 0.075 0.075 -0.053) 0.119 19.379 ( 0.013 0.013 -0.122) 0.124 41.197 ( -0.012 -0.012 -0.039) 0.042 41.211 ( 0.139 0.139 -0.215) 0.291 65.411 ( 4.841 4.841 0.603) 6.872 65.605 ( 2.835 2.835 -2.472) 4.710 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 10.648 2.843 4.654) 11.963 1.223 ( 7.349 4.832 5.921) 10.602 1.350 ( 6.581 -0.505 -5.707) 8.726 1.415 ( -1.233 1.235 1.776) 2.490 1.452 ( -1.173 0.140 -2.053) 2.369 1.465 ( -3.001 -1.053 -2.210) 3.873 1.602 ( -4.179 -1.657 1.165) 4.644 1.701 ( -6.129 -4.381 -0.493) 7.550 1.743 ( -0.341 -4.486 0.605) 4.539 1.777 ( -2.199 -4.162 2.572) 5.364 1.991 ( 3.365 2.936 6.502) 7.888 2.054 ( -1.471 -0.518 6.262) 6.453 2.109 ( 4.040 3.499 4.802) 7.185 2.125 ( 2.587 0.932 5.305) 5.975 2.351 ( -0.822 2.288 -5.058) 5.612 2.367 ( -0.999 1.021 -0.739) 1.608 2.462 ( 5.861 3.060 -5.960) 8.902 2.663 ( -3.928 -0.105 -6.839) 7.888 3.036 ( 4.701 -5.170 -0.965) 7.054 3.331 ( 2.229 0.383 -0.343) 2.287 3.354 ( -8.313 -6.902 0.057) 10.805 3.505 ( -7.366 -5.233 1.416) 9.146 4.060 ( 1.363 4.843 0.034) 5.031 4.148 ( -2.283 6.725 -2.162) 7.424 4.507 ( 3.249 3.196 -0.492) 4.583 4.581 ( -0.597 1.549 0.850) 1.865 4.965 ( 11.514 -2.005 -0.600) 11.703 5.477 ( -12.596 -8.610 -0.886) 15.284 19.196 ( 0.009 -0.061 0.074) 0.097 19.200 ( -0.152 -0.113 0.087) 0.208 19.379 ( 0.025 -0.032 -0.040) 0.056 19.380 ( 0.013 -0.116 -0.045) 0.125 41.198 ( 0.172 -0.020 -0.053) 0.181 41.210 ( -0.230 0.091 -0.156) 0.292 65.513 ( 5.048 3.885 0.619) 6.400 65.634 ( -0.141 2.261 -0.872) 2.428 ======================= Grid point 184 (42/60) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -8.557 -0.207 1.892) 8.767 1.294 ( 8.557 -0.207 1.892) 8.767 1.355 ( -4.801 3.042 4.239) 7.091 1.355 ( 4.801 3.042 4.239) 7.091 1.494 ( -6.445 -0.284 -1.784) 6.693 1.494 ( 6.445 -0.284 -1.784) 6.693 1.554 ( -7.031 -2.131 -3.466) 8.124 1.554 ( 7.031 -2.131 -3.466) 8.124 1.751 ( -0.681 -5.637 1.831) 5.966 1.751 ( 0.681 -5.637 1.831) 5.966 2.031 ( -1.156 0.263 7.071) 7.170 2.031 ( 1.156 0.263 7.071) 7.170 2.160 ( -0.794 1.922 7.180) 7.475 2.160 ( 0.794 1.922 7.180) 7.475 2.341 ( -0.496 1.321 -4.417) 4.637 2.341 ( 0.496 1.321 -4.417) 4.637 2.575 ( -5.116 2.568 -7.329) 9.299 2.575 ( 5.116 2.568 -7.329) 9.299 3.173 ( -8.645 -7.421 -0.460) 11.402 3.173 ( 8.645 -7.421 -0.460) 11.402 3.393 ( -4.009 -1.587 -0.004) 4.312 3.393 ( 4.009 -1.587 -0.004) 4.312 4.098 ( -2.366 7.190 -0.549) 7.589 4.098 ( 2.366 7.190 -0.549) 7.589 4.559 ( -1.823 2.460 0.004) 3.062 4.559 ( 1.823 2.460 0.004) 3.062 5.216 ( -13.163 -6.221 -0.794) 14.581 5.216 ( 13.163 -6.221 -0.794) 14.581 19.197 ( -0.103 -0.078 0.075) 0.150 19.197 ( 0.103 -0.078 0.075) 0.150 19.380 ( -0.043 -0.120 -0.024) 0.129 19.380 ( 0.043 -0.120 -0.024) 0.129 41.204 ( -0.357 0.006 -0.084) 0.366 41.204 ( 0.357 0.006 -0.084) 0.366 65.599 ( -3.228 2.871 0.186) 4.324 65.599 ( 3.228 2.871 0.186) 4.324 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 5.115 5.115 1.980) 7.501 1.325 ( 4.578 4.578 4.141) 7.685 1.388 ( 4.430 4.430 -3.168) 7.021 1.395 ( -3.914 -3.914 0.106) 5.536 1.435 ( -0.016 -0.016 1.846) 1.847 1.486 ( 2.409 2.409 -3.112) 4.614 1.572 ( -1.785 -1.785 1.176) 2.785 1.624 ( -3.667 -3.667 -0.560) 5.216 1.676 ( -2.043 -2.043 0.383) 2.914 1.706 ( -3.078 -3.078 1.898) 4.748 2.023 ( 0.521 0.521 7.855) 7.890 2.040 ( -0.916 -0.916 7.382) 7.494 2.101 ( 0.513 0.513 7.561) 7.596 2.192 ( 0.703 0.703 8.154) 8.215 2.355 ( -0.303 -0.303 -4.296) 4.317 2.381 ( 0.274 0.274 -6.956) 6.967 2.543 ( 4.820 4.820 -6.270) 9.262 2.667 ( -0.020 -0.020 -8.341) 8.341 2.979 ( -0.223 -0.223 -0.589) 0.668 3.195 ( -8.346 -8.346 -0.076) 11.804 3.346 ( 0.928 0.928 -0.499) 1.405 3.418 ( -3.297 -3.297 0.098) 4.664 4.150 ( 4.113 4.113 0.056) 5.817 4.236 ( 1.617 1.617 -1.366) 2.663 4.567 ( 2.517 2.517 -0.651) 3.619 4.605 ( 0.617 0.617 0.026) 0.873 4.974 ( 3.417 3.417 -0.076) 4.832 5.287 ( -9.964 -9.964 -0.544) 14.102 19.195 ( -0.008 -0.008 0.112) 0.112 19.197 ( -0.108 -0.108 0.123) 0.196 19.378 ( -0.053 -0.053 0.020) 0.078 19.378 ( -0.063 -0.063 0.030) 0.094 41.199 ( 0.100 0.100 -0.051) 0.150 41.208 ( -0.243 -0.243 -0.111) 0.361 65.593 ( 3.717 3.717 0.921) 5.336 65.664 ( 0.546 0.546 0.170) 0.791 ======================= Grid point 193 (44/60) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -4.922 -0.633 0.168) 4.965 1.287 ( 4.922 -0.633 0.168) 4.965 1.413 ( -2.395 2.277 2.777) 4.317 1.413 ( 2.395 2.277 2.777) 4.317 1.499 ( -5.459 0.992 -0.772) 5.602 1.499 ( 5.459 0.992 -0.772) 5.602 1.551 ( -3.644 1.318 -0.964) 3.993 1.551 ( 3.644 1.318 -0.964) 3.993 1.662 ( -0.767 -3.114 1.042) 3.373 1.662 ( 0.767 -3.114 1.042) 3.373 2.027 ( -0.250 -0.522 8.156) 8.177 2.027 ( 0.250 -0.522 8.156) 8.177 2.148 ( -3.502 -2.314 8.781) 9.733 2.148 ( 3.502 -2.314 8.781) 9.733 2.371 ( -1.125 1.463 -6.723) 6.971 2.371 ( 1.125 1.463 -6.723) 6.971 2.634 ( -3.547 3.213 -7.728) 9.090 2.634 ( 3.547 3.213 -7.728) 9.090 3.041 ( -6.227 -5.612 -0.309) 8.389 3.041 ( 6.228 -5.612 -0.309) 8.389 3.371 ( -1.596 -0.636 -0.434) 1.772 3.371 ( 1.596 -0.636 -0.434) 1.772 4.220 ( -2.643 4.690 -0.372) 5.396 4.220 ( 2.643 4.690 -0.372) 5.396 4.602 ( -0.951 1.658 -0.482) 1.971 4.602 ( 0.951 1.658 -0.482) 1.971 5.098 ( -8.424 -4.960 -0.229) 9.778 5.098 ( 8.424 -4.960 -0.229) 9.778 19.196 ( -0.061 -0.054 0.133) 0.156 19.196 ( 0.061 -0.054 0.133) 0.156 19.377 ( -0.018 -0.089 0.053) 0.105 19.377 ( 0.018 -0.089 0.053) 0.105 41.203 ( -0.285 -0.091 -0.062) 0.306 41.203 ( 0.285 -0.091 -0.062) 0.306 65.651 ( -1.901 2.035 0.808) 2.900 65.651 ( 1.901 2.035 0.808) 2.900 ======================= Grid point 206 (45/60) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.000 -0.000 -0.241) 0.241 1.278 ( 0.000 0.000 -0.241) 0.241 1.436 ( -0.000 -0.000 2.251) 2.251 1.436 ( 0.000 0.000 2.251) 2.251 1.514 ( 0.000 0.000 -0.736) 0.736 1.514 ( 0.000 0.000 -0.736) 0.736 1.575 ( 0.000 0.000 0.283) 0.283 1.575 ( 0.000 0.000 0.283) 0.283 1.628 ( -0.000 -0.000 0.700) 0.700 1.628 ( 0.000 0.000 0.700) 0.700 2.020 ( 0.000 0.000 8.349) 8.349 2.020 ( 0.000 0.000 8.349) 8.349 2.115 ( 0.000 0.000 8.714) 8.714 2.115 ( 0.000 0.000 8.714) 8.714 2.386 ( 0.000 0.000 -7.098) 7.098 2.386 ( 0.000 0.000 -7.098) 7.098 2.677 ( -0.000 -0.000 -8.193) 8.193 2.677 ( 0.000 0.000 -8.193) 8.193 2.974 ( 0.000 0.000 0.241) 0.241 2.974 ( 0.000 0.000 0.241) 0.241 3.365 ( 0.000 0.000 -0.542) 0.542 3.365 ( 0.000 0.000 -0.542) 0.542 4.270 ( 0.000 0.000 -0.299) 0.299 4.270 ( 0.000 0.000 -0.299) 0.299 4.619 ( 0.000 0.000 -0.676) 0.676 4.619 ( 0.000 0.000 -0.676) 0.676 5.043 ( 0.000 0.000 0.025) 0.025 5.043 ( 0.000 0.000 0.025) 0.025 19.195 ( 0.000 0.000 0.157) 0.157 19.195 ( 0.000 0.000 0.157) 0.157 19.376 ( 0.000 0.000 0.085) 0.085 19.376 ( 0.000 0.000 0.085) 0.085 41.201 ( 0.000 0.000 -0.046) 0.046 41.201 ( 0.000 0.000 -0.046) 0.046 65.672 ( 0.000 0.000 1.055) 1.055 65.672 ( 0.000 0.000 1.055) 1.055 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.000 -0.000 -0.000) 0.000 0.879 ( -0.000 -0.000 -0.000) 0.000 0.967 ( -0.000 -0.000 0.000) 0.000 0.967 ( -0.000 -0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.659 ( -0.000 -0.000 0.000) 0.000 1.659 ( -0.000 -0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 -0.000 0.000) 0.000 2.074 ( -0.000 -0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.270 ( -0.000 0.000 0.000) 0.000 2.270 ( -0.000 -0.000 0.000) 0.000 3.044 ( 0.000 -0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.174 ( -0.000 0.000 0.000) 0.000 4.194 ( -0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 -0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.326 ( -0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 6.142 ( -0.000 -0.000 0.000) 0.000 19.212 ( 0.000 0.000 0.000) 0.000 19.213 ( 0.000 0.000 0.000) 0.000 19.368 ( 0.000 0.000 0.000) 0.000 19.368 ( 0.000 0.000 0.000) 0.000 41.186 ( 0.000 0.000 0.000) 0.000 41.220 ( 0.000 0.000 0.000) 0.000 65.180 ( 0.000 0.000 0.000) 0.000 65.180 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (47/60) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.809 0.000 0.000) 3.809 0.930 ( 4.800 0.000 -0.000) 4.800 1.031 ( 6.150 0.000 0.000) 6.150 1.049 ( 7.167 0.000 0.000) 7.167 1.453 ( -0.091 0.000 0.000) 0.091 1.538 ( 3.546 0.000 0.000) 3.546 1.641 ( -1.756 0.000 0.000) 1.756 1.688 ( 2.785 0.000 0.000) 2.785 1.733 ( 3.418 0.000 -0.000) 3.418 1.939 ( -0.608 0.000 -0.000) 0.608 2.004 ( 5.661 0.000 0.000) 5.661 2.019 ( -2.036 0.000 -0.000) 2.036 2.045 ( -2.886 0.000 0.000) 2.886 2.095 ( 1.872 0.000 0.000) 1.872 2.241 ( 0.294 0.000 0.000) 0.294 2.252 ( -1.640 0.000 -0.000) 1.640 2.259 ( -1.071 0.000 0.000) 1.071 2.973 ( -5.697 0.000 0.000) 5.697 3.080 ( 3.412 0.000 0.000) 3.412 3.194 ( 1.922 0.000 0.000) 1.922 3.230 ( 7.556 0.000 0.000) 7.556 4.111 ( -5.784 0.000 0.000) 5.784 4.158 ( -3.469 0.000 0.000) 3.469 4.181 ( -5.445 0.000 0.000) 5.445 4.259 ( 2.799 0.000 0.000) 2.799 4.457 ( 10.586 0.000 0.000) 10.586 4.820 ( -9.569 0.000 0.000) 9.569 6.081 ( -6.000 0.000 0.000) 6.000 19.209 ( -0.355 0.000 0.000) 0.355 19.211 ( -0.128 0.000 0.000) 0.128 19.369 ( 0.137 0.000 0.000) 0.137 19.371 ( 0.311 0.000 0.000) 0.311 41.188 ( 0.147 0.000 0.000) 0.147 41.215 ( -0.407 0.000 0.000) 0.407 65.215 ( 3.397 0.000 0.000) 3.397 65.279 ( 8.463 0.000 0.000) 8.463 ======================= Grid point 247 (48/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 7.727 0.000 0.000) 7.727 1.057 ( 7.469 0.000 -0.000) 7.469 1.199 ( 10.081 0.000 0.000) 10.081 1.201 ( 6.872 0.000 -0.000) 6.872 1.450 ( -0.293 0.000 0.000) 0.293 1.587 ( -3.661 0.000 0.000) 3.661 1.662 ( 8.782 0.000 0.000) 8.782 1.749 ( 1.312 0.000 0.000) 1.312 1.818 ( 4.716 0.000 0.000) 4.716 1.893 ( -2.455 0.000 -0.000) 2.455 1.960 ( -5.530 0.000 0.000) 5.530 2.007 ( 1.174 0.000 0.000) 1.174 2.128 ( 5.511 0.000 0.000) 5.511 2.133 ( 1.431 0.000 0.000) 1.431 2.213 ( -2.082 0.000 0.000) 2.082 2.230 ( -1.628 0.000 0.000) 1.628 2.263 ( 2.146 0.000 0.000) 2.146 2.828 ( -8.608 0.000 -0.000) 8.608 3.172 ( 5.573 0.000 0.000) 5.573 3.246 ( 3.210 0.000 0.000) 3.210 3.369 ( 5.601 0.000 0.000) 5.601 3.987 ( -13.710 0.000 -0.000) 13.710 3.988 ( -6.252 0.000 0.000) 6.252 4.062 ( -5.812 0.000 0.000) 5.812 4.334 ( 4.387 0.000 0.000) 4.387 4.648 ( -6.228 0.000 0.000) 6.228 4.715 ( 14.693 0.000 -0.000) 14.693 5.909 ( -10.984 0.000 0.000) 10.984 19.202 ( -0.297 0.000 0.000) 0.297 19.207 ( -0.213 0.000 0.000) 0.213 19.373 ( 0.220 0.000 0.000) 0.220 19.378 ( 0.275 0.000 0.000) 0.275 41.192 ( 0.233 0.000 0.000) 0.233 41.207 ( -0.308 0.000 0.000) 0.308 65.308 ( 5.575 0.000 0.000) 5.575 65.449 ( 7.176 0.000 0.000) 7.176 ======================= Grid point 249 (49/60) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 7.978 0.000 -0.000) 7.978 1.218 ( 10.450 0.000 0.000) 10.450 1.310 ( 4.245 0.000 -0.000) 4.245 1.388 ( 4.786 0.000 0.000) 4.786 1.463 ( 5.064 0.000 0.000) 5.064 1.495 ( -5.522 0.000 0.000) 5.522 1.648 ( -9.267 0.000 0.000) 9.267 1.822 ( -6.685 0.000 0.000) 6.685 1.869 ( 9.320 0.000 -0.000) 9.320 1.910 ( 4.209 0.000 0.000) 4.209 1.938 ( 4.392 0.000 -0.000) 4.392 2.047 ( 2.415 0.000 0.000) 2.415 2.133 ( -1.863 0.000 0.000) 1.863 2.160 ( -2.228 0.000 0.000) 2.228 2.181 ( -0.570 0.000 -0.000) 0.570 2.228 ( 0.827 0.000 0.000) 0.827 2.335 ( 5.085 0.000 0.000) 5.085 2.643 ( -9.408 0.000 -0.000) 9.408 3.294 ( 6.319 0.000 0.000) 6.319 3.325 ( 4.882 0.000 0.000) 4.882 3.440 ( 1.212 0.000 0.000) 1.212 3.691 ( -14.169 0.000 -0.000) 14.169 3.878 ( -4.051 0.000 0.000) 4.051 3.941 ( -5.778 0.000 0.000) 5.778 4.424 ( 4.366 0.000 0.000) 4.366 4.563 ( -3.064 0.000 0.000) 3.064 5.027 ( 16.060 0.000 -0.000) 16.060 5.653 ( -14.294 0.000 0.000) 14.294 19.198 ( -0.063 0.000 0.000) 0.063 19.203 ( -0.221 0.000 0.000) 0.221 19.378 ( 0.214 0.000 0.000) 0.214 19.381 ( 0.073 0.000 0.000) 0.073 41.196 ( 0.224 0.000 0.000) 0.224 41.203 ( -0.149 0.000 0.000) 0.149 65.424 ( 5.655 0.000 0.000) 5.655 65.538 ( 1.542 0.000 0.000) 1.542 ======================= Grid point 251 (50/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -6.843 0.000 -0.000) 6.843 1.366 ( 6.843 0.000 0.000) 6.843 1.377 ( -2.504 0.000 -0.000) 2.504 1.377 ( 2.504 0.000 -0.000) 2.504 1.439 ( -10.850 0.000 0.000) 10.850 1.439 ( 10.850 0.000 0.000) 10.850 1.648 ( -9.744 0.000 0.000) 9.744 1.648 ( 9.744 0.000 0.000) 9.744 1.973 ( -1.430 0.000 -0.000) 1.430 1.973 ( 1.430 0.000 0.000) 1.430 2.046 ( -6.903 0.000 0.000) 6.903 2.046 ( 6.903 0.000 0.000) 6.903 2.101 ( -3.113 0.000 0.000) 3.113 2.101 ( 3.113 0.000 0.000) 3.113 2.207 ( -2.447 0.000 0.000) 2.447 2.207 ( 2.447 0.000 0.000) 2.447 2.466 ( -7.946 0.000 0.000) 7.946 2.466 ( 7.946 0.000 0.000) 7.946 3.407 ( -4.323 0.000 0.000) 4.323 3.407 ( 4.323 0.000 0.000) 4.323 3.458 ( -8.896 0.000 0.000) 8.896 3.458 ( 8.896 0.000 0.000) 8.896 3.856 ( -2.051 0.000 0.000) 2.051 3.856 ( 2.051 0.000 0.000) 2.051 4.502 ( -3.382 0.000 0.000) 3.382 4.502 ( 3.382 0.000 0.000) 3.382 5.348 ( -15.866 0.000 0.000) 15.866 5.348 ( 15.866 0.000 0.000) 15.866 19.199 ( -0.129 0.000 0.000) 0.129 19.199 ( 0.129 0.000 0.000) 0.129 19.381 ( -0.111 0.000 0.000) 0.111 19.381 ( 0.111 0.000 0.000) 0.111 41.200 ( -0.155 0.000 0.000) 0.155 41.200 ( 0.155 0.000 0.000) 0.155 65.518 ( -3.235 0.000 0.000) 3.235 65.518 ( 3.235 0.000 0.000) 3.235 ======================= Grid point 263 (51/60) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 2.797 2.797 0.000) 3.955 0.962 ( 0.424 0.424 0.000) 0.599 0.978 ( 4.309 4.309 0.000) 6.094 1.185 ( 6.357 6.357 0.000) 8.990 1.453 ( -0.074 -0.074 0.000) 0.104 1.604 ( 6.566 6.566 0.000) 9.285 1.648 ( -0.799 -0.799 0.000) 1.130 1.682 ( 0.810 0.810 0.000) 1.146 1.774 ( 3.694 3.694 -0.000) 5.224 1.884 ( -2.685 -2.685 -0.000) 3.797 1.994 ( -2.259 -2.259 -0.000) 3.195 2.007 ( -3.316 -3.316 0.000) 4.690 2.110 ( 6.984 6.984 0.000) 9.877 2.128 ( 2.622 2.622 0.000) 3.707 2.234 ( -1.479 -1.479 -0.000) 2.092 2.237 ( -0.218 -0.218 0.000) 0.308 2.251 ( -0.893 -0.893 -0.000) 1.263 2.934 ( -5.121 -5.121 0.000) 7.242 3.014 ( -1.131 -1.131 0.000) 1.599 3.212 ( 1.685 1.685 0.000) 2.383 3.363 ( 8.124 8.124 0.000) 11.488 4.081 ( -2.671 -2.671 0.000) 3.777 4.118 ( -6.633 -6.633 -0.000) 9.380 4.142 ( -2.129 -2.129 0.000) 3.011 4.289 ( 2.789 2.789 0.000) 3.944 4.519 ( 6.548 6.548 0.000) 9.260 4.743 ( -6.297 -6.297 0.000) 8.906 6.022 ( -5.884 -5.884 0.000) 8.321 19.206 ( -0.270 -0.270 0.000) 0.382 19.210 ( -0.115 -0.115 0.000) 0.163 19.372 ( 0.168 0.168 0.000) 0.238 19.373 ( 0.175 0.175 0.000) 0.247 41.190 ( 0.237 0.237 0.000) 0.336 41.212 ( -0.289 -0.289 0.000) 0.408 65.247 ( 3.213 3.213 0.000) 4.544 65.358 ( 6.733 6.733 0.000) 9.522 ======================= Grid point 265 (52/60) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 6.528 0.747 0.000) 6.570 1.068 ( 9.515 -4.689 -0.000) 10.608 1.093 ( 6.968 3.204 0.000) 7.669 1.285 ( 3.980 2.531 -0.000) 4.716 1.449 ( -0.381 0.098 0.000) 0.393 1.591 ( -4.200 0.197 0.000) 4.205 1.722 ( 1.024 -2.362 0.000) 2.574 1.782 ( 10.272 9.906 -0.000) 14.271 1.839 ( -0.109 -2.877 0.000) 2.879 1.868 ( 3.339 2.499 0.000) 4.170 1.915 ( -5.892 -3.853 -0.000) 7.040 1.944 ( -1.343 -3.130 -0.000) 3.406 2.177 ( 1.521 3.591 0.000) 3.900 2.201 ( -0.519 -0.639 -0.000) 0.823 2.220 ( -1.484 0.946 0.000) 1.760 2.251 ( 4.652 5.868 0.000) 7.488 2.252 ( 2.386 -0.875 -0.000) 2.541 2.792 ( -8.268 -3.604 -0.000) 9.020 3.051 ( 4.145 -6.611 0.000) 7.803 3.257 ( 2.772 1.059 0.000) 2.968 3.475 ( 2.440 4.779 0.000) 5.366 3.911 ( -13.321 -7.251 -0.000) 15.166 4.011 ( -4.134 1.985 0.000) 4.586 4.075 ( -4.035 1.450 0.000) 4.288 4.362 ( 4.188 2.608 0.000) 4.934 4.632 ( -4.100 -1.307 0.000) 4.303 4.718 ( 12.745 0.763 -0.000) 12.768 5.853 ( -10.737 -5.518 0.000) 12.072 19.200 ( -0.228 -0.130 0.000) 0.263 19.206 ( -0.197 -0.085 0.000) 0.214 19.375 ( 0.151 0.146 0.000) 0.210 19.378 ( 0.232 -0.010 0.000) 0.233 41.195 ( 0.158 0.214 0.000) 0.266 41.207 ( -0.145 -0.002 0.000) 0.145 65.337 ( 5.459 2.872 0.000) 6.168 65.495 ( 5.819 3.970 0.000) 7.044 ======================= Grid point 267 (53/60) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 8.401 -1.126 0.000) 8.476 1.252 ( 8.941 2.326 0.000) 9.239 1.285 ( 9.592 -2.822 -0.000) 9.999 1.368 ( 5.339 -1.074 -0.000) 5.446 1.437 ( -0.466 -0.318 0.000) 0.564 1.487 ( -6.059 -0.759 0.000) 6.107 1.640 ( -8.205 -0.823 0.000) 8.247 1.769 ( -8.537 -4.325 0.000) 9.570 1.875 ( 2.820 -5.682 -0.000) 6.344 1.897 ( 0.533 -3.559 -0.000) 3.599 1.983 ( 9.085 8.994 -0.000) 12.784 1.999 ( 4.873 0.829 0.000) 4.943 2.168 ( -3.100 0.978 0.000) 3.251 2.183 ( -0.929 3.537 0.000) 3.657 2.212 ( 1.924 1.302 -0.000) 2.323 2.313 ( 0.574 5.768 0.000) 5.797 2.331 ( 5.141 -0.004 0.000) 5.141 2.619 ( -8.706 -2.377 -0.000) 9.025 3.165 ( 6.984 -8.457 0.000) 10.968 3.324 ( 4.093 -0.018 0.000) 4.093 3.453 ( -4.487 -2.087 0.000) 4.949 3.638 ( -12.615 -4.887 -0.000) 13.528 3.941 ( -1.987 6.135 0.000) 6.449 3.997 ( -3.536 4.832 0.000) 5.988 4.447 ( 4.092 2.170 0.000) 4.632 4.571 ( -2.417 0.776 0.000) 2.539 5.002 ( 15.103 -2.228 -0.000) 15.266 5.603 ( -13.894 -4.858 0.000) 14.719 19.198 ( -0.037 -0.049 0.000) 0.061 19.202 ( -0.206 -0.051 0.000) 0.212 19.378 ( 0.158 0.029 0.000) 0.160 19.381 ( 0.065 -0.059 0.000) 0.087 41.198 ( 0.156 0.046 0.000) 0.162 41.205 ( -0.109 0.189 0.000) 0.218 65.451 ( 5.533 2.568 0.000) 6.100 65.566 ( 1.108 2.543 0.000) 2.774 ======================= Grid point 269 (54/60) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -7.464 -1.389 -0.000) 7.592 1.350 ( 7.464 -1.389 0.000) 7.592 1.386 ( -2.601 0.886 -0.000) 2.748 1.386 ( 2.601 0.886 -0.000) 2.748 1.448 ( -10.151 0.920 0.000) 10.193 1.448 ( 10.151 0.920 0.000) 10.193 1.575 ( -10.665 -5.239 0.000) 11.882 1.575 ( 10.665 -5.239 0.000) 11.882 1.905 ( -0.144 -6.369 0.000) 6.370 1.905 ( 0.144 -6.369 -0.000) 6.370 2.093 ( -4.323 1.592 0.000) 4.607 2.093 ( 4.323 1.592 0.000) 4.607 2.127 ( -4.962 6.025 0.000) 7.805 2.127 ( 4.962 6.025 0.000) 7.805 2.276 ( -3.566 3.836 0.000) 5.238 2.276 ( 3.566 3.836 0.000) 5.238 2.456 ( -7.306 -0.853 0.000) 7.356 2.456 ( 7.306 -0.853 0.000) 7.356 3.319 ( -7.951 -7.173 0.000) 10.709 3.319 ( 7.951 -7.173 0.000) 10.709 3.436 ( -7.539 -1.984 0.000) 7.796 3.436 ( 7.539 -1.984 0.000) 7.796 3.941 ( -1.739 7.053 0.000) 7.265 3.941 ( 1.739 7.053 0.000) 7.265 4.519 ( -3.046 1.604 0.000) 3.443 4.519 ( 3.046 1.604 0.000) 3.443 5.308 ( -15.271 -3.833 0.000) 15.744 5.308 ( 15.271 -3.833 0.000) 15.744 19.199 ( -0.127 -0.031 0.000) 0.131 19.199 ( 0.127 -0.031 0.000) 0.131 19.380 ( -0.086 -0.046 0.000) 0.097 19.380 ( 0.086 -0.046 0.000) 0.097 41.201 ( -0.209 0.097 0.000) 0.231 41.201 ( 0.209 0.097 0.000) 0.231 65.542 ( -3.213 2.328 0.000) 3.967 65.542 ( 3.213 2.328 0.000) 3.967 ======================= Grid point 283 (55/60) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 5.522 5.522 -0.000) 7.810 1.077 ( 3.739 3.739 0.000) 5.287 1.182 ( 5.648 5.648 0.000) 7.988 1.327 ( 2.056 2.056 -0.000) 2.907 1.452 ( 0.089 0.089 0.000) 0.126 1.568 ( -3.477 -3.477 0.000) 4.918 1.679 ( -1.541 -1.541 0.000) 2.179 1.766 ( -2.524 -2.524 -0.000) 3.569 1.820 ( -5.635 -5.635 0.000) 7.969 1.875 ( -3.595 -3.595 -0.000) 5.084 1.964 ( 5.266 5.266 -0.000) 7.448 1.990 ( 9.922 9.922 0.000) 14.031 2.184 ( -0.262 -0.262 0.000) 0.370 2.219 ( -0.403 -0.403 0.000) 0.570 2.225 ( -0.370 -0.370 -0.000) 0.523 2.269 ( 4.140 4.140 -0.000) 5.855 2.368 ( 4.146 4.146 0.000) 5.863 2.688 ( -6.344 -6.344 -0.000) 8.972 2.979 ( -0.500 -0.500 0.000) 0.708 3.286 ( 1.767 1.767 0.000) 2.498 3.485 ( -3.594 -3.594 0.000) 5.082 3.722 ( -10.735 -10.735 -0.000) 15.181 4.041 ( 0.931 0.931 0.000) 1.317 4.118 ( 1.880 1.880 0.000) 2.659 4.428 ( 3.737 3.737 0.000) 5.285 4.608 ( -0.916 -0.916 0.000) 1.295 4.779 ( 5.999 5.999 -0.000) 8.485 5.696 ( -9.938 -9.938 0.000) 14.054 19.198 ( -0.107 -0.107 0.000) 0.152 19.204 ( -0.149 -0.149 0.000) 0.210 19.378 ( 0.054 0.054 0.000) 0.076 19.378 ( 0.091 0.091 0.000) 0.129 41.196 ( -0.017 -0.017 0.000) 0.024 41.209 ( 0.131 0.131 0.000) 0.185 65.418 ( 4.939 4.939 0.000) 6.984 65.578 ( 3.720 3.720 0.000) 5.260 ======================= Grid point 285 (56/60) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 6.347 0.555 -0.000) 6.371 1.256 ( 11.298 1.534 0.000) 11.401 1.316 ( 7.679 4.164 0.000) 8.736 1.373 ( 2.648 1.286 -0.000) 2.943 1.446 ( -0.824 0.817 -0.000) 1.161 1.460 ( -6.595 -2.257 0.000) 6.970 1.619 ( -5.172 -1.069 0.000) 5.281 1.684 ( -8.052 -3.954 -0.000) 8.971 1.755 ( 0.709 -5.319 0.000) 5.366 1.805 ( -2.779 -4.516 -0.000) 5.302 2.067 ( 4.735 4.413 0.000) 6.473 2.153 ( 5.852 6.920 0.000) 9.062 2.193 ( -0.946 1.144 0.000) 1.485 2.221 ( 0.203 -0.110 -0.000) 0.231 2.221 ( 2.855 -0.093 0.000) 2.856 2.360 ( 4.607 3.167 -0.000) 5.590 2.395 ( -1.654 1.770 -0.000) 2.423 2.559 ( -6.071 -2.957 0.000) 6.753 3.024 ( 4.909 -5.071 0.000) 7.058 3.327 ( 2.442 0.409 0.000) 2.476 3.355 ( -8.739 -6.967 0.000) 11.176 3.521 ( -8.518 -6.088 0.000) 10.470 4.060 ( 1.213 5.015 0.000) 5.160 4.124 ( -1.094 6.879 0.000) 6.965 4.502 ( 3.420 3.036 0.000) 4.573 4.590 ( -1.072 0.981 0.000) 1.453 4.958 ( 11.314 -1.465 -0.000) 11.408 5.467 ( -12.540 -8.422 0.000) 15.105 19.197 ( 0.006 -0.040 0.000) 0.040 19.201 ( -0.161 -0.088 0.000) 0.184 19.378 ( 0.046 -0.000 0.000) 0.046 19.379 ( 0.031 -0.062 0.000) 0.070 41.197 ( 0.162 -0.023 0.000) 0.164 41.208 ( -0.185 0.096 0.000) 0.208 65.520 ( 4.950 4.132 0.000) 6.448 65.624 ( 0.624 2.886 0.000) 2.952 ======================= Grid point 287 (57/60) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -7.180 -1.606 -0.000) 7.357 1.319 ( 7.180 -1.606 0.000) 7.357 1.412 ( -2.407 1.667 -0.000) 2.927 1.412 ( 2.407 1.667 -0.000) 2.927 1.480 ( -8.135 2.305 0.000) 8.455 1.480 ( 8.135 2.305 0.000) 8.455 1.497 ( -10.276 -1.968 -0.000) 10.462 1.497 ( 10.276 -1.968 0.000) 10.462 1.771 ( -0.938 -6.193 0.000) 6.264 1.771 ( 0.938 -6.193 0.000) 6.264 2.148 ( -3.216 3.157 0.000) 4.507 2.148 ( 3.216 3.157 0.000) 4.507 2.219 ( -1.067 2.076 -0.000) 2.335 2.219 ( 1.067 2.076 0.000) 2.334 2.316 ( -5.396 -0.066 0.000) 5.396 2.316 ( 5.396 -0.066 0.000) 5.396 2.452 ( -4.733 1.273 0.000) 4.901 2.452 ( 4.733 1.273 -0.000) 4.901 3.168 ( -8.995 -7.348 0.000) 11.614 3.168 ( 8.995 -7.348 0.000) 11.615 3.393 ( -4.464 -1.940 0.000) 4.867 3.393 ( 4.464 -1.940 0.000) 4.867 4.091 ( -1.803 7.291 0.000) 7.511 4.091 ( 1.803 7.291 0.000) 7.511 4.559 ( -2.208 2.139 0.000) 3.075 4.559 ( 2.208 2.139 0.000) 3.075 5.207 ( -13.106 -5.873 0.000) 14.362 5.207 ( 13.106 -5.873 0.000) 14.362 19.198 ( -0.111 -0.042 0.000) 0.118 19.198 ( 0.111 -0.042 0.000) 0.118 19.379 ( -0.042 -0.071 0.000) 0.083 19.379 ( 0.042 -0.071 0.000) 0.083 41.203 ( -0.329 0.009 0.000) 0.329 41.203 ( 0.329 0.009 0.000) 0.329 65.601 ( -2.819 3.275 0.000) 4.321 65.601 ( 2.819 3.275 0.000) 4.321 ======================= Grid point 303 (58/60) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 2.803 2.803 -0.000) 3.964 1.349 ( 6.826 6.826 0.000) 9.653 1.379 ( -3.240 -3.240 0.000) 4.583 1.409 ( 2.091 2.091 0.000) 2.958 1.429 ( 4.514 4.514 -0.000) 6.384 1.458 ( 0.166 0.166 0.000) 0.235 1.595 ( -1.608 -1.608 0.000) 2.274 1.603 ( -4.494 -4.494 -0.000) 6.356 1.682 ( -1.916 -1.916 0.000) 2.709 1.725 ( -3.507 -3.507 0.000) 4.960 2.150 ( 3.555 3.555 0.000) 5.028 2.205 ( -0.613 -0.613 0.000) 0.868 2.212 ( 1.204 1.204 0.000) 1.702 2.224 ( 0.431 0.431 0.000) 0.610 2.229 ( 0.470 0.470 -0.000) 0.664 2.375 ( -3.476 -3.476 0.000) 4.916 2.439 ( 4.282 4.282 -0.000) 6.056 2.527 ( -0.244 -0.244 0.000) 0.346 2.972 ( 0.098 0.098 0.000) 0.139 3.195 ( -8.540 -8.540 0.000) 12.078 3.341 ( 0.907 0.907 0.000) 1.283 3.419 ( -3.838 -3.838 0.000) 5.428 4.150 ( 4.026 4.026 0.000) 5.694 4.221 ( 2.222 2.222 0.000) 3.142 4.559 ( 2.508 2.508 0.000) 3.547 4.604 ( 0.263 0.263 0.000) 0.372 4.973 ( 3.464 3.464 0.000) 4.899 5.281 ( -9.770 -9.770 0.000) 13.817 19.196 ( 0.012 0.012 0.000) 0.017 19.199 ( -0.095 -0.095 0.000) 0.134 19.378 ( -0.020 -0.020 0.000) 0.028 19.379 ( -0.037 -0.037 0.000) 0.052 41.198 ( 0.101 0.101 0.000) 0.143 41.207 ( -0.210 -0.210 0.000) 0.297 65.603 ( 3.789 3.789 0.000) 5.359 65.666 ( 1.045 1.045 0.000) 1.478 ======================= Grid point 305 (59/60) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -4.474 -1.261 -0.000) 4.648 1.289 ( 4.474 -1.261 0.000) 4.648 1.446 ( -1.405 1.454 0.000) 2.022 1.446 ( 1.405 1.454 0.000) 2.022 1.492 ( -6.646 0.921 0.000) 6.709 1.492 ( 6.646 0.921 0.000) 6.709 1.537 ( -4.642 3.044 -0.000) 5.551 1.537 ( 4.642 3.044 0.000) 5.551 1.674 ( -1.138 -3.433 0.000) 3.616 1.674 ( 1.138 -3.433 0.000) 3.616 2.203 ( -1.710 2.211 0.000) 2.795 2.203 ( 1.710 2.211 -0.000) 2.795 2.211 ( -1.150 -1.801 0.000) 2.136 2.211 ( 1.150 -1.801 -0.000) 2.136 2.283 ( -4.763 -2.580 0.000) 5.417 2.283 ( 4.763 -2.580 -0.000) 5.417 2.511 ( -2.251 3.698 -0.000) 4.329 2.511 ( 2.251 3.698 -0.000) 4.329 3.038 ( -6.291 -5.359 0.000) 8.264 3.038 ( 6.291 -5.359 0.000) 8.264 3.366 ( -1.722 -0.774 0.000) 1.889 3.366 ( 1.722 -0.774 0.000) 1.889 4.216 ( -2.233 4.772 0.000) 5.269 4.216 ( 2.233 4.772 0.000) 5.269 4.596 ( -1.140 1.445 0.000) 1.841 4.596 ( 1.140 1.445 0.000) 1.841 5.095 ( -8.264 -4.694 0.000) 9.504 5.095 ( 8.264 -4.694 0.000) 9.504 19.197 ( -0.066 -0.028 0.000) 0.072 19.197 ( 0.066 -0.028 0.000) 0.072 19.378 ( -0.021 -0.055 0.000) 0.058 19.378 ( 0.021 -0.055 0.000) 0.058 41.202 ( -0.269 -0.076 0.000) 0.279 41.202 ( 0.269 -0.076 0.000) 0.279 65.660 ( -1.690 2.305 0.000) 2.858 65.660 ( 1.690 2.305 0.000) 2.858 ======================= Grid point 331 (60/60) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.506 ( -0.000 -0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.636 ( -0.000 -0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 -0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 -0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.242 ( -0.000 -0.000 -0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.557 ( -0.000 -0.000 -0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 19.197 ( 0.000 0.000 0.000) 0.000 19.197 ( 0.000 0.000 0.000) 0.000 19.377 ( 0.000 0.000 0.000) 0.000 19.377 ( 0.000 0.000 0.000) 0.000 41.201 ( 0.000 0.000 0.000) 0.000 41.201 ( 0.000 0.000 0.000) 0.000 65.685 ( 0.000 0.000 0.000) 0.000 65.685 ( 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 3/13824 10.0 71.383 71.383 51.936 -0.000 0.000 0.000 3/13824 20.0 16.221 16.221 10.804 -0.000 0.000 0.000 3/13824 30.0 8.219 8.219 5.402 -0.000 0.000 0.000 3/13824 40.0 5.290 5.290 3.508 -0.000 0.000 0.000 3/13824 50.0 3.855 3.855 2.574 -0.000 0.000 0.000 3/13824 60.0 3.028 3.028 2.028 -0.000 0.000 0.000 3/13824 70.0 2.496 2.496 1.674 -0.000 0.000 0.000 3/13824 80.0 2.126 2.126 1.426 -0.000 0.000 0.000 3/13824 90.0 1.855 1.855 1.243 -0.000 0.000 0.000 3/13824 100.0 1.647 1.647 1.103 -0.000 0.000 0.000 3/13824 110.0 1.482 1.482 0.992 -0.000 0.000 0.000 3/13824 120.0 1.347 1.347 0.901 -0.000 0.000 0.000 3/13824 130.0 1.236 1.236 0.826 -0.000 0.000 0.000 3/13824 140.0 1.142 1.142 0.763 -0.000 0.000 0.000 3/13824 150.0 1.062 1.062 0.709 -0.000 0.000 0.000 3/13824 160.0 0.993 0.993 0.662 -0.000 0.000 0.000 3/13824 170.0 0.932 0.932 0.622 -0.000 0.000 0.000 3/13824 180.0 0.878 0.878 0.586 -0.000 0.000 0.000 3/13824 190.0 0.831 0.831 0.554 -0.000 0.000 0.000 3/13824 200.0 0.788 0.788 0.525 -0.000 0.000 0.000 3/13824 210.0 0.750 0.750 0.499 -0.000 0.000 0.000 3/13824 220.0 0.716 0.716 0.476 -0.000 0.000 0.000 3/13824 230.0 0.685 0.685 0.455 -0.000 0.000 0.000 3/13824 240.0 0.656 0.656 0.435 -0.000 0.000 0.000 3/13824 250.0 0.630 0.630 0.417 -0.000 0.000 0.000 3/13824 260.0 0.606 0.606 0.401 -0.000 0.000 0.000 3/13824 270.0 0.585 0.585 0.386 -0.000 0.000 0.000 3/13824 280.0 0.565 0.565 0.372 -0.000 0.000 0.000 3/13824 290.0 0.546 0.546 0.359 -0.000 0.000 0.000 3/13824 300.0 0.529 0.529 0.347 -0.000 0.000 0.000 3/13824 310.0 0.513 0.513 0.335 -0.000 0.000 0.000 3/13824 320.0 0.498 0.498 0.325 -0.000 0.000 0.000 3/13824 330.0 0.484 0.484 0.315 -0.000 0.000 0.000 3/13824 340.0 0.471 0.471 0.305 -0.000 0.000 0.000 3/13824 350.0 0.459 0.459 0.297 -0.000 0.000 0.000 3/13824 360.0 0.447 0.447 0.288 -0.000 0.000 0.000 3/13824 370.0 0.437 0.437 0.280 -0.000 0.000 0.000 3/13824 380.0 0.426 0.426 0.273 -0.000 0.000 0.000 3/13824 390.0 0.417 0.417 0.266 -0.000 0.000 0.000 3/13824 400.0 0.408 0.408 0.259 -0.000 0.000 0.000 3/13824 410.0 0.399 0.399 0.253 -0.000 0.000 0.000 3/13824 420.0 0.391 0.391 0.247 -0.000 0.000 0.000 3/13824 430.0 0.383 0.383 0.241 -0.000 0.000 0.000 3/13824 440.0 0.376 0.376 0.236 -0.000 0.000 0.000 3/13824 450.0 0.369 0.369 0.230 -0.000 0.000 0.000 3/13824 460.0 0.362 0.362 0.225 -0.000 0.000 0.000 3/13824 470.0 0.356 0.356 0.221 -0.000 0.000 0.000 3/13824 480.0 0.349 0.349 0.216 -0.000 0.000 0.000 3/13824 490.0 0.344 0.344 0.212 -0.000 0.000 0.000 3/13824 500.0 0.338 0.338 0.207 -0.000 0.000 0.000 3/13824 510.0 0.332 0.332 0.203 -0.000 0.000 0.000 3/13824 520.0 0.327 0.327 0.199 -0.000 0.000 0.000 3/13824 530.0 0.322 0.322 0.196 -0.000 0.000 0.000 3/13824 540.0 0.317 0.317 0.192 -0.000 0.000 0.000 3/13824 550.0 0.313 0.313 0.189 -0.000 0.000 0.000 3/13824 560.0 0.308 0.308 0.185 -0.000 0.000 0.000 3/13824 570.0 0.304 0.304 0.182 -0.000 0.000 0.000 3/13824 580.0 0.299 0.299 0.179 -0.000 0.000 0.000 3/13824 590.0 0.295 0.295 0.176 -0.000 0.000 0.000 3/13824 600.0 0.291 0.291 0.173 -0.000 0.000 0.000 3/13824 610.0 0.287 0.287 0.170 -0.000 0.000 0.000 3/13824 620.0 0.284 0.284 0.168 -0.000 0.000 0.000 3/13824 630.0 0.280 0.280 0.165 -0.000 0.000 0.000 3/13824 640.0 0.277 0.277 0.163 -0.000 0.000 0.000 3/13824 650.0 0.273 0.273 0.160 -0.000 0.000 0.000 3/13824 660.0 0.270 0.270 0.158 -0.000 0.000 0.000 3/13824 670.0 0.267 0.267 0.155 -0.000 0.000 0.000 3/13824 680.0 0.264 0.264 0.153 -0.000 0.000 0.000 3/13824 690.0 0.260 0.260 0.151 -0.000 0.000 0.000 3/13824 700.0 0.257 0.257 0.149 -0.000 0.000 0.000 3/13824 710.0 0.255 0.255 0.147 -0.000 0.000 0.000 3/13824 720.0 0.252 0.252 0.145 -0.000 0.000 0.000 3/13824 730.0 0.249 0.249 0.143 -0.000 0.000 0.000 3/13824 740.0 0.246 0.246 0.141 -0.000 0.000 0.000 3/13824 750.0 0.244 0.244 0.139 -0.000 0.000 0.000 3/13824 760.0 0.241 0.241 0.138 -0.000 0.000 0.000 3/13824 770.0 0.239 0.239 0.136 -0.000 0.000 0.000 3/13824 780.0 0.236 0.236 0.134 -0.000 0.000 0.000 3/13824 790.0 0.234 0.234 0.133 -0.000 0.000 0.000 3/13824 800.0 0.231 0.231 0.131 -0.000 0.000 0.000 3/13824 810.0 0.229 0.229 0.129 -0.000 0.000 0.000 3/13824 820.0 0.227 0.227 0.128 -0.000 0.000 0.000 3/13824 830.0 0.225 0.225 0.126 -0.000 0.000 0.000 3/13824 840.0 0.223 0.223 0.125 -0.000 0.000 0.000 3/13824 850.0 0.221 0.221 0.124 -0.000 0.000 0.000 3/13824 860.0 0.219 0.219 0.122 -0.000 0.000 0.000 3/13824 870.0 0.216 0.216 0.121 -0.000 0.000 0.000 3/13824 880.0 0.215 0.215 0.120 -0.000 0.000 0.000 3/13824 890.0 0.213 0.213 0.118 -0.000 0.000 0.000 3/13824 900.0 0.211 0.211 0.117 -0.000 0.000 0.000 3/13824 910.0 0.209 0.209 0.116 -0.000 0.000 0.000 3/13824 920.0 0.207 0.207 0.115 -0.000 0.000 0.000 3/13824 930.0 0.205 0.205 0.113 -0.000 0.000 0.000 3/13824 940.0 0.204 0.204 0.112 -0.000 0.000 0.000 3/13824 950.0 0.202 0.202 0.111 -0.000 0.000 0.000 3/13824 960.0 0.200 0.200 0.110 -0.000 0.000 0.000 3/13824 970.0 0.198 0.198 0.109 -0.000 0.000 0.000 3/13824 980.0 0.197 0.197 0.108 -0.000 0.000 0.000 3/13824 990.0 0.195 0.195 0.107 -0.000 0.000 0.000 3/13824 1000.0 0.194 0.194 0.106 -0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:09:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|