----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:42:33]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mcm (132) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.925314700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.925314700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): *1 S 0.71827571971045 0.71827571971045 0.64881727366258 32.065 2 S 0.28172428028955 0.28172428028955 0.64881727366258 32.065 3 S 0.71827571971045 0.71827571971045 0.35118272633742 32.065 4 S 0.71827571971045 0.28172428028955 0.14881727366258 32.065 5 S 0.28172428028955 0.71827571971045 0.85118272633742 32.065 6 S 0.28172428028955 0.28172428028955 0.35118272633742 32.065 7 S 0.28172428028955 0.71827571971045 0.14881727366258 32.065 8 S 0.71827571971045 0.28172428028955 0.85118272633742 32.065 *9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 *11 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 12 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 13 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 14 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 *15 Cs 0.76817577776732 0.76817577776732 0.00000000000000 132.905 16 Cs 0.23182422223268 0.76817577776732 0.50000000000000 132.905 17 Cs 0.76817577776732 0.23182422223268 0.50000000000000 132.905 18 Cs 0.23182422223268 0.23182422223268 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.925314700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.925314700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): *1 S 0.71827571971045 0.71827571971045 0.64881727366258 32.065 > 1 2 S 0.28172428028955 0.28172428028955 0.64881727366258 32.065 > 2 3 S 0.71827571971045 0.71827571971045 0.35118272633742 32.065 > 3 4 S 0.71827571971045 0.28172428028955 0.14881727366258 32.065 > 4 5 S 0.28172428028955 0.71827571971045 0.85118272633742 32.065 > 5 6 S 0.28172428028955 0.28172428028955 0.35118272633742 32.065 > 6 7 S 0.28172428028955 0.71827571971045 0.14881727366258 32.065 > 7 8 S 0.71827571971045 0.28172428028955 0.85118272633742 32.065 > 8 *9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 9 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 10 *11 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 11 12 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 12 13 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 13 14 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 14 *15 Cs 0.76817577776732 0.76817577776732 0.00000000000000 132.905 > 15 16 Cs 0.23182422223268 0.76817577776732 0.50000000000000 132.905 > 16 17 Cs 0.76817577776732 0.23182422223268 0.50000000000000 132.905 > 17 18 Cs 0.23182422223268 0.23182422223268 0.00000000000000 132.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.850629400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.850629400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): *1 S 0.35913785985523 0.35913785985523 0.64881727366258 32.065 > 1 2 S 0.85913785985523 0.35913785985523 0.64881727366258 32.065 > 1 3 S 0.35913785985523 0.85913785985523 0.64881727366258 32.065 > 1 4 S 0.85913785985523 0.85913785985523 0.64881727366258 32.065 > 1 5 S 0.14086214014477 0.14086214014477 0.64881727366258 32.065 > 2 6 S 0.64086214014477 0.14086214014477 0.64881727366258 32.065 > 2 7 S 0.14086214014477 0.64086214014477 0.64881727366258 32.065 > 2 8 S 0.64086214014477 0.64086214014477 0.64881727366258 32.065 > 2 9 S 0.35913785985523 0.35913785985523 0.35118272633742 32.065 > 3 10 S 0.85913785985523 0.35913785985523 0.35118272633742 32.065 > 3 11 S 0.35913785985523 0.85913785985523 0.35118272633742 32.065 > 3 12 S 0.85913785985523 0.85913785985523 0.35118272633742 32.065 > 3 13 S 0.35913785985523 0.14086214014477 0.14881727366258 32.065 > 4 14 S 0.85913785985523 0.14086214014477 0.14881727366258 32.065 > 4 15 S 0.35913785985523 0.64086214014477 0.14881727366258 32.065 > 4 16 S 0.85913785985523 0.64086214014477 0.14881727366258 32.065 > 4 17 S 0.14086214014477 0.35913785985523 0.85118272633742 32.065 > 5 18 S 0.64086214014477 0.35913785985523 0.85118272633742 32.065 > 5 19 S 0.14086214014477 0.85913785985523 0.85118272633742 32.065 > 5 20 S 0.64086214014477 0.85913785985523 0.85118272633742 32.065 > 5 21 S 0.14086214014477 0.14086214014477 0.35118272633742 32.065 > 6 22 S 0.64086214014477 0.14086214014477 0.35118272633742 32.065 > 6 23 S 0.14086214014477 0.64086214014477 0.35118272633742 32.065 > 6 24 S 0.64086214014477 0.64086214014477 0.35118272633742 32.065 > 6 25 S 0.14086214014477 0.35913785985523 0.14881727366258 32.065 > 7 26 S 0.64086214014477 0.35913785985523 0.14881727366258 32.065 > 7 27 S 0.14086214014477 0.85913785985523 0.14881727366258 32.065 > 7 28 S 0.64086214014477 0.85913785985523 0.14881727366258 32.065 > 7 29 S 0.35913785985523 0.14086214014477 0.85118272633742 32.065 > 8 30 S 0.85913785985523 0.14086214014477 0.85118272633742 32.065 > 8 31 S 0.35913785985523 0.64086214014477 0.85118272633742 32.065 > 8 32 S 0.85913785985523 0.64086214014477 0.85118272633742 32.065 > 8 *33 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 9 34 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 9 35 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 9 36 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 9 37 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 10 38 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 10 39 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 10 40 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 10 *41 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 11 42 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 11 43 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 11 44 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 11 45 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 12 46 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 12 47 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 12 48 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 12 49 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 13 50 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 13 51 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 13 52 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 13 53 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 14 54 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 14 55 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 14 56 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 14 *57 Cs 0.38408788888366 0.38408788888366 0.00000000000000 132.905 > 15 58 Cs 0.88408788888366 0.38408788888366 0.00000000000000 132.905 > 15 59 Cs 0.38408788888366 0.88408788888366 0.00000000000000 132.905 > 15 60 Cs 0.88408788888366 0.88408788888366 0.00000000000000 132.905 > 15 61 Cs 0.11591211111634 0.38408788888366 0.50000000000000 132.905 > 16 62 Cs 0.61591211111634 0.38408788888366 0.50000000000000 132.905 > 16 63 Cs 0.11591211111634 0.88408788888366 0.50000000000000 132.905 > 16 64 Cs 0.61591211111634 0.88408788888366 0.50000000000000 132.905 > 16 65 Cs 0.38408788888366 0.11591211111634 0.50000000000000 132.905 > 17 66 Cs 0.88408788888366 0.11591211111634 0.50000000000000 132.905 > 17 67 Cs 0.38408788888366 0.61591211111634 0.50000000000000 132.905 > 17 68 Cs 0.88408788888366 0.61591211111634 0.50000000000000 132.905 > 17 69 Cs 0.11591211111634 0.11591211111634 0.00000000000000 132.905 > 18 70 Cs 0.61591211111634 0.11591211111634 0.00000000000000 132.905 > 18 71 Cs 0.11591211111634 0.61591211111634 0.00000000000000 132.905 > 18 72 Cs 0.61591211111634 0.61591211111634 0.00000000000000 132.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5139732 0.0000000 0.0000000 0.0000000 5.5139732 0.0000000 0.0000000 0.0000000 4.5963508 -------------------------- Born effective charges -------------------------- 1 S -1.5003292 -0.2731680 0.7647994 -0.2731680 -1.5003292 0.7647994 0.4518792 0.4518792 -1.4533771 2 S -1.5003292 -0.2731680 -0.7647994 -0.2731680 -1.5003292 -0.7647994 -0.4518792 -0.4518792 -1.4533771 3 S -1.5003292 -0.2731680 -0.7647994 -0.2731680 -1.5003292 -0.7647994 -0.4518792 -0.4518792 -1.4533771 4 S -1.5003292 0.2731680 0.7647994 0.2731680 -1.5003292 -0.7647994 0.4518792 -0.4518792 -1.4533771 5 S -1.5003292 0.2731680 0.7647994 0.2731680 -1.5003292 -0.7647994 0.4518792 -0.4518792 -1.4533771 6 S -1.5003292 -0.2731680 0.7647994 -0.2731680 -1.5003292 0.7647994 0.4518792 0.4518792 -1.4533771 7 S -1.5003292 0.2731680 -0.7647994 0.2731680 -1.5003292 0.7647994 -0.4518792 0.4518792 -1.4533771 8 S -1.5003292 0.2731680 -0.7647994 0.2731680 -1.5003292 0.7647994 -0.4518792 0.4518792 -1.4533771 9 Ti 2.3701654 0.0000000 0.0000000 0.0000000 2.3701654 0.0000000 0.0000000 0.0000000 1.4216608 10 Ti 2.3701654 0.0000000 0.0000000 0.0000000 2.3701654 0.0000000 0.0000000 0.0000000 1.4216608 11 Ag 0.4344742 0.0000000 0.0000000 0.0000000 0.5458509 0.0000000 0.0000000 0.0000000 0.3589570 12 Ag 0.5458509 0.0000000 0.0000000 0.0000000 0.4344742 0.0000000 0.0000000 0.0000000 0.3589570 13 Ag 0.4344742 0.0000000 0.0000000 0.0000000 0.5458509 0.0000000 0.0000000 0.0000000 0.3589570 14 Ag 0.5458509 0.0000000 0.0000000 0.0000000 0.4344742 0.0000000 0.0000000 0.0000000 0.3589570 15 Cs 1.3254131 0.0067666 0.0000000 0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 16 Cs 1.3254131 -0.0067666 0.0000000 -0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 17 Cs 1.3254131 -0.0067666 0.0000000 -0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 18 Cs 1.3254131 0.0067666 0.0000000 0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 6048/6048 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 449 Number of blocks in projector: 449 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: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (449, 436), data: False |-- (81, 77), data: True |-- (86, 84), data: True |-- (134, 129), data: True |-- (148, 146), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.211 Solver_block: 160 / 160 - Time: 0.150 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.366 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 6048/6048 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 449 Number of blocks in projector: 449 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: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (449, 436), data: False |-- (81, 77), data: True |-- (86, 84), data: True |-- (134, 129), data: True |-- (148, 146), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:42:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:42:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mcm (132) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.925314700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.925314700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): 1 S 0.71827571971045 0.71827571971045 0.64881727366258 32.065 2 S 0.28172428028955 0.28172428028955 0.64881727366258 32.065 3 S 0.71827571971045 0.71827571971045 0.35118272633742 32.065 4 S 0.71827571971045 0.28172428028955 0.14881727366258 32.065 5 S 0.28172428028955 0.71827571971045 0.85118272633742 32.065 6 S 0.28172428028955 0.28172428028955 0.35118272633742 32.065 7 S 0.28172428028955 0.71827571971045 0.14881727366258 32.065 8 S 0.71827571971045 0.28172428028955 0.85118272633742 32.065 9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 11 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 12 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 13 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 14 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 15 Cs 0.76817577776732 0.76817577776732 0.00000000000000 132.905 16 Cs 0.23182422223268 0.76817577776732 0.50000000000000 132.905 17 Cs 0.76817577776732 0.23182422223268 0.50000000000000 132.905 18 Cs 0.23182422223268 0.23182422223268 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.850629400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.850629400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): 1 S 0.35913785985523 0.35913785985523 0.64881727366258 32.065 > 1 2 S 0.85913785985523 0.35913785985523 0.64881727366258 32.065 > 1 3 S 0.35913785985523 0.85913785985523 0.64881727366258 32.065 > 1 4 S 0.85913785985523 0.85913785985523 0.64881727366258 32.065 > 1 5 S 0.14086214014477 0.14086214014477 0.64881727366258 32.065 > 5 6 S 0.64086214014477 0.14086214014477 0.64881727366258 32.065 > 5 7 S 0.14086214014477 0.64086214014477 0.64881727366258 32.065 > 5 8 S 0.64086214014477 0.64086214014477 0.64881727366258 32.065 > 5 9 S 0.35913785985523 0.35913785985523 0.35118272633742 32.065 > 9 10 S 0.85913785985523 0.35913785985523 0.35118272633742 32.065 > 9 11 S 0.35913785985523 0.85913785985523 0.35118272633742 32.065 > 9 12 S 0.85913785985523 0.85913785985523 0.35118272633742 32.065 > 9 13 S 0.35913785985523 0.14086214014477 0.14881727366258 32.065 > 13 14 S 0.85913785985523 0.14086214014477 0.14881727366258 32.065 > 13 15 S 0.35913785985523 0.64086214014477 0.14881727366258 32.065 > 13 16 S 0.85913785985523 0.64086214014477 0.14881727366258 32.065 > 13 17 S 0.14086214014477 0.35913785985523 0.85118272633742 32.065 > 17 18 S 0.64086214014477 0.35913785985523 0.85118272633742 32.065 > 17 19 S 0.14086214014477 0.85913785985523 0.85118272633742 32.065 > 17 20 S 0.64086214014477 0.85913785985523 0.85118272633742 32.065 > 17 21 S 0.14086214014477 0.14086214014477 0.35118272633742 32.065 > 21 22 S 0.64086214014477 0.14086214014477 0.35118272633742 32.065 > 21 23 S 0.14086214014477 0.64086214014477 0.35118272633742 32.065 > 21 24 S 0.64086214014477 0.64086214014477 0.35118272633742 32.065 > 21 25 S 0.14086214014477 0.35913785985523 0.14881727366258 32.065 > 25 26 S 0.64086214014477 0.35913785985523 0.14881727366258 32.065 > 25 27 S 0.14086214014477 0.85913785985523 0.14881727366258 32.065 > 25 28 S 0.64086214014477 0.85913785985523 0.14881727366258 32.065 > 25 29 S 0.35913785985523 0.14086214014477 0.85118272633742 32.065 > 29 30 S 0.85913785985523 0.14086214014477 0.85118272633742 32.065 > 29 31 S 0.35913785985523 0.64086214014477 0.85118272633742 32.065 > 29 32 S 0.85913785985523 0.64086214014477 0.85118272633742 32.065 > 29 33 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 33 34 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 33 35 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 33 36 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 33 37 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 37 38 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 37 39 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 37 40 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 37 41 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 41 42 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 41 43 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 41 44 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 41 45 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 45 46 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 45 47 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 45 48 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 45 49 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 49 50 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 49 51 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 49 52 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 49 53 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 53 54 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 53 55 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 53 56 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 53 57 Cs 0.38408788888366 0.38408788888366 0.00000000000000 132.905 > 57 58 Cs 0.88408788888366 0.38408788888366 0.00000000000000 132.905 > 57 59 Cs 0.38408788888366 0.88408788888366 0.00000000000000 132.905 > 57 60 Cs 0.88408788888366 0.88408788888366 0.00000000000000 132.905 > 57 61 Cs 0.11591211111634 0.38408788888366 0.50000000000000 132.905 > 61 62 Cs 0.61591211111634 0.38408788888366 0.50000000000000 132.905 > 61 63 Cs 0.11591211111634 0.88408788888366 0.50000000000000 132.905 > 61 64 Cs 0.61591211111634 0.88408788888366 0.50000000000000 132.905 > 61 65 Cs 0.38408788888366 0.11591211111634 0.50000000000000 132.905 > 65 66 Cs 0.88408788888366 0.11591211111634 0.50000000000000 132.905 > 65 67 Cs 0.38408788888366 0.61591211111634 0.50000000000000 132.905 > 65 68 Cs 0.88408788888366 0.61591211111634 0.50000000000000 132.905 > 65 69 Cs 0.11591211111634 0.11591211111634 0.00000000000000 132.905 > 69 70 Cs 0.61591211111634 0.11591211111634 0.00000000000000 132.905 > 69 71 Cs 0.11591211111634 0.61591211111634 0.00000000000000 132.905 > 69 72 Cs 0.61591211111634 0.61591211111634 0.00000000000000 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5139732 0.0000000 0.0000000 0.0000000 5.5139732 0.0000000 0.0000000 0.0000000 4.5963508 -------------------------- Born effective charges -------------------------- 1 S -1.5003292 -0.2731680 0.7647994 -0.2731680 -1.5003292 0.7647994 0.4518792 0.4518792 -1.4533771 2 S -1.5003292 -0.2731680 -0.7647994 -0.2731680 -1.5003292 -0.7647994 -0.4518792 -0.4518792 -1.4533771 3 S -1.5003292 -0.2731680 -0.7647994 -0.2731680 -1.5003292 -0.7647994 -0.4518792 -0.4518792 -1.4533771 4 S -1.5003292 0.2731680 0.7647994 0.2731680 -1.5003292 -0.7647994 0.4518792 -0.4518792 -1.4533771 5 S -1.5003292 0.2731680 0.7647994 0.2731680 -1.5003292 -0.7647994 0.4518792 -0.4518792 -1.4533771 6 S -1.5003292 -0.2731680 0.7647994 -0.2731680 -1.5003292 0.7647994 0.4518792 0.4518792 -1.4533771 7 S -1.5003292 0.2731680 -0.7647994 0.2731680 -1.5003292 0.7647994 -0.4518792 0.4518792 -1.4533771 8 S -1.5003292 0.2731680 -0.7647994 0.2731680 -1.5003292 0.7647994 -0.4518792 0.4518792 -1.4533771 9 Ti 2.3701654 0.0000000 0.0000000 0.0000000 2.3701654 0.0000000 0.0000000 0.0000000 1.4216608 10 Ti 2.3701654 0.0000000 0.0000000 0.0000000 2.3701654 0.0000000 0.0000000 0.0000000 1.4216608 11 Ag 0.4344742 0.0000000 0.0000000 0.0000000 0.5458509 0.0000000 0.0000000 0.0000000 0.3589570 12 Ag 0.5458509 0.0000000 0.0000000 0.0000000 0.4344742 0.0000000 0.0000000 0.0000000 0.3589570 13 Ag 0.4344742 0.0000000 0.0000000 0.0000000 0.5458509 0.0000000 0.0000000 0.0000000 0.3589570 14 Ag 0.5458509 0.0000000 0.0000000 0.0000000 0.4344742 0.0000000 0.0000000 0.0000000 0.3589570 15 Cs 1.3254131 0.0067666 0.0000000 0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 16 Cs 1.3254131 -0.0067666 0.0000000 -0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 17 Cs 1.3254131 -0.0067666 0.0000000 -0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 18 Cs 1.3254131 0.0067666 0.0000000 0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 ---------------------------------------------------------------------------- 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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: 0.00000012 (xyz) 0.00000012 (xyz) 0.00000012 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:42:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:42:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mcm (132) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.925314700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.925314700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): 1 S 0.71827571971045 0.71827571971045 0.64881727366258 32.065 2 S 0.28172428028955 0.28172428028955 0.64881727366258 32.065 3 S 0.71827571971045 0.71827571971045 0.35118272633742 32.065 4 S 0.71827571971045 0.28172428028955 0.14881727366258 32.065 5 S 0.28172428028955 0.71827571971045 0.85118272633742 32.065 6 S 0.28172428028955 0.28172428028955 0.35118272633742 32.065 7 S 0.28172428028955 0.71827571971045 0.14881727366258 32.065 8 S 0.71827571971045 0.28172428028955 0.85118272633742 32.065 9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 11 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 12 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 13 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 14 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 15 Cs 0.76817577776732 0.76817577776732 0.00000000000000 132.905 16 Cs 0.23182422223268 0.76817577776732 0.50000000000000 132.905 17 Cs 0.76817577776732 0.23182422223268 0.50000000000000 132.905 18 Cs 0.23182422223268 0.23182422223268 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.850629400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.850629400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.568188210000001 Atomic positions (fractional): 1 S 0.35913785985523 0.35913785985523 0.64881727366258 32.065 > 1 2 S 0.85913785985523 0.35913785985523 0.64881727366258 32.065 > 1 3 S 0.35913785985523 0.85913785985523 0.64881727366258 32.065 > 1 4 S 0.85913785985523 0.85913785985523 0.64881727366258 32.065 > 1 5 S 0.14086214014477 0.14086214014477 0.64881727366258 32.065 > 5 6 S 0.64086214014477 0.14086214014477 0.64881727366258 32.065 > 5 7 S 0.14086214014477 0.64086214014477 0.64881727366258 32.065 > 5 8 S 0.64086214014477 0.64086214014477 0.64881727366258 32.065 > 5 9 S 0.35913785985523 0.35913785985523 0.35118272633742 32.065 > 9 10 S 0.85913785985523 0.35913785985523 0.35118272633742 32.065 > 9 11 S 0.35913785985523 0.85913785985523 0.35118272633742 32.065 > 9 12 S 0.85913785985523 0.85913785985523 0.35118272633742 32.065 > 9 13 S 0.35913785985523 0.14086214014477 0.14881727366258 32.065 > 13 14 S 0.85913785985523 0.14086214014477 0.14881727366258 32.065 > 13 15 S 0.35913785985523 0.64086214014477 0.14881727366258 32.065 > 13 16 S 0.85913785985523 0.64086214014477 0.14881727366258 32.065 > 13 17 S 0.14086214014477 0.35913785985523 0.85118272633742 32.065 > 17 18 S 0.64086214014477 0.35913785985523 0.85118272633742 32.065 > 17 19 S 0.14086214014477 0.85913785985523 0.85118272633742 32.065 > 17 20 S 0.64086214014477 0.85913785985523 0.85118272633742 32.065 > 17 21 S 0.14086214014477 0.14086214014477 0.35118272633742 32.065 > 21 22 S 0.64086214014477 0.14086214014477 0.35118272633742 32.065 > 21 23 S 0.14086214014477 0.64086214014477 0.35118272633742 32.065 > 21 24 S 0.64086214014477 0.64086214014477 0.35118272633742 32.065 > 21 25 S 0.14086214014477 0.35913785985523 0.14881727366258 32.065 > 25 26 S 0.64086214014477 0.35913785985523 0.14881727366258 32.065 > 25 27 S 0.14086214014477 0.85913785985523 0.14881727366258 32.065 > 25 28 S 0.64086214014477 0.85913785985523 0.14881727366258 32.065 > 25 29 S 0.35913785985523 0.14086214014477 0.85118272633742 32.065 > 29 30 S 0.85913785985523 0.14086214014477 0.85118272633742 32.065 > 29 31 S 0.35913785985523 0.64086214014477 0.85118272633742 32.065 > 29 32 S 0.85913785985523 0.64086214014477 0.85118272633742 32.065 > 29 33 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 33 34 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 33 35 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 33 36 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 33 37 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 37 38 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 37 39 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 37 40 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 37 41 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 41 42 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 41 43 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 41 44 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 41 45 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 45 46 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 45 47 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 45 48 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 45 49 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 49 50 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 49 51 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 49 52 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 49 53 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 53 54 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 53 55 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 53 56 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 53 57 Cs 0.38408788888366 0.38408788888366 0.00000000000000 132.905 > 57 58 Cs 0.88408788888366 0.38408788888366 0.00000000000000 132.905 > 57 59 Cs 0.38408788888366 0.88408788888366 0.00000000000000 132.905 > 57 60 Cs 0.88408788888366 0.88408788888366 0.00000000000000 132.905 > 57 61 Cs 0.11591211111634 0.38408788888366 0.50000000000000 132.905 > 61 62 Cs 0.61591211111634 0.38408788888366 0.50000000000000 132.905 > 61 63 Cs 0.11591211111634 0.88408788888366 0.50000000000000 132.905 > 61 64 Cs 0.61591211111634 0.88408788888366 0.50000000000000 132.905 > 61 65 Cs 0.38408788888366 0.11591211111634 0.50000000000000 132.905 > 65 66 Cs 0.88408788888366 0.11591211111634 0.50000000000000 132.905 > 65 67 Cs 0.38408788888366 0.61591211111634 0.50000000000000 132.905 > 65 68 Cs 0.88408788888366 0.61591211111634 0.50000000000000 132.905 > 65 69 Cs 0.11591211111634 0.11591211111634 0.00000000000000 132.905 > 69 70 Cs 0.61591211111634 0.11591211111634 0.00000000000000 132.905 > 69 71 Cs 0.11591211111634 0.61591211111634 0.00000000000000 132.905 > 69 72 Cs 0.61591211111634 0.61591211111634 0.00000000000000 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5139732 0.0000000 0.0000000 0.0000000 5.5139732 0.0000000 0.0000000 0.0000000 4.5963508 -------------------------- Born effective charges -------------------------- 1 S -1.5003292 -0.2731680 0.7647994 -0.2731680 -1.5003292 0.7647994 0.4518792 0.4518792 -1.4533771 2 S -1.5003292 -0.2731680 -0.7647994 -0.2731680 -1.5003292 -0.7647994 -0.4518792 -0.4518792 -1.4533771 3 S -1.5003292 -0.2731680 -0.7647994 -0.2731680 -1.5003292 -0.7647994 -0.4518792 -0.4518792 -1.4533771 4 S -1.5003292 0.2731680 0.7647994 0.2731680 -1.5003292 -0.7647994 0.4518792 -0.4518792 -1.4533771 5 S -1.5003292 0.2731680 0.7647994 0.2731680 -1.5003292 -0.7647994 0.4518792 -0.4518792 -1.4533771 6 S -1.5003292 -0.2731680 0.7647994 -0.2731680 -1.5003292 0.7647994 0.4518792 0.4518792 -1.4533771 7 S -1.5003292 0.2731680 -0.7647994 0.2731680 -1.5003292 0.7647994 -0.4518792 0.4518792 -1.4533771 8 S -1.5003292 0.2731680 -0.7647994 0.2731680 -1.5003292 0.7647994 -0.4518792 0.4518792 -1.4533771 9 Ti 2.3701654 0.0000000 0.0000000 0.0000000 2.3701654 0.0000000 0.0000000 0.0000000 1.4216608 10 Ti 2.3701654 0.0000000 0.0000000 0.0000000 2.3701654 0.0000000 0.0000000 0.0000000 1.4216608 11 Ag 0.4344742 0.0000000 0.0000000 0.0000000 0.5458509 0.0000000 0.0000000 0.0000000 0.3589570 12 Ag 0.5458509 0.0000000 0.0000000 0.0000000 0.4344742 0.0000000 0.0000000 0.0000000 0.3589570 13 Ag 0.4344742 0.0000000 0.0000000 0.0000000 0.5458509 0.0000000 0.0000000 0.0000000 0.3589570 14 Ag 0.5458509 0.0000000 0.0000000 0.0000000 0.4344742 0.0000000 0.0000000 0.0000000 0.3589570 15 Cs 1.3254131 0.0067666 0.0000000 0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 16 Cs 1.3254131 -0.0067666 0.0000000 -0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 17 Cs 1.3254131 -0.0067666 0.0000000 -0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 18 Cs 1.3254131 0.0067666 0.0000000 0.0067666 1.3254131 0.0000000 0.0000000 0.0000000 1.8369668 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (xyz) 0.00000012 (xyz) 0.00000012 (xzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 4 ] 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: 0.53, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.409 ( 0.000 0.000 0.000) 0.000 4.409 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.102 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 7.648 ( 0.000 0.000 0.000) 0.000 7.648 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.134 ( 0.000 0.000 0.000) 0.000 10.761 ( 0.000 0.000 0.000) 0.000 10.775 ( 0.000 0.000 0.000) 0.000 12.002 ( 0.000 0.000 0.000) 0.000 12.002 ( 0.000 0.000 0.000) 0.000 12.244 ( 0.000 0.000 0.000) 0.000 12.244 ( 0.000 0.000 0.000) 0.000 12.348 ( 0.000 0.000 0.000) 0.000 12.816 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.338 ( 15.752 0.000 0.000) 15.752 0.384 ( 17.618 0.000 0.000) 17.618 0.755 ( 32.803 0.000 0.000) 32.803 1.000 ( 8.317 0.000 0.000) 8.317 1.051 ( 10.645 0.000 0.000) 10.645 1.293 ( -1.581 0.000 0.000) 1.581 1.334 ( 2.085 0.000 0.000) 2.085 1.565 ( -3.118 0.000 0.000) 3.118 1.684 ( 2.780 0.000 0.000) 2.780 1.693 ( -0.504 0.000 0.000) 0.504 1.708 ( 0.780 0.000 0.000) 0.780 1.718 ( -1.046 0.000 0.000) 1.046 1.751 ( -0.877 0.000 0.000) 0.877 1.774 ( 0.899 0.000 0.000) 0.899 1.786 ( -1.524 0.000 0.000) 1.524 1.812 ( 0.703 0.000 0.000) 0.703 1.961 ( -2.668 0.000 0.000) 2.668 2.047 ( 2.317 0.000 0.000) 2.317 2.050 ( -1.496 0.000 0.000) 1.496 2.122 ( -1.386 0.000 0.000) 1.386 2.169 ( 0.018 0.000 0.000) 0.018 2.212 ( 4.170 0.000 0.000) 4.170 2.216 ( -2.639 0.000 0.000) 2.639 2.365 ( 7.411 0.000 0.000) 7.411 3.628 ( 0.420 0.000 0.000) 0.420 3.901 ( -2.803 0.000 0.000) 2.803 4.382 ( -2.117 0.000 0.000) 2.117 4.388 ( -1.404 0.000 0.000) 1.404 4.406 ( -0.583 0.000 0.000) 0.583 4.484 ( -2.929 0.000 0.000) 2.929 5.262 ( -1.155 0.000 0.000) 1.155 5.321 ( 2.733 0.000 0.000) 2.733 5.401 ( -1.109 0.000 0.000) 1.109 5.461 ( 4.430 0.000 0.000) 4.430 5.538 ( 2.373 0.000 0.000) 2.373 5.552 ( 4.588 0.000 0.000) 4.588 6.043 ( -3.095 0.000 0.000) 3.095 6.089 ( -1.196 0.000 0.000) 1.196 6.775 ( -3.302 0.000 0.000) 3.302 6.777 ( -4.015 0.000 0.000) 4.015 7.639 ( 2.335 0.000 0.000) 2.335 7.652 ( 3.469 0.000 0.000) 3.469 7.709 ( 4.949 0.000 0.000) 4.949 7.729 ( 1.008 0.000 0.000) 1.008 8.105 ( -2.134 0.000 0.000) 2.134 8.117 ( -1.597 0.000 0.000) 1.597 10.754 ( -0.540 0.000 0.000) 0.540 10.773 ( -0.153 0.000 0.000) 0.153 12.011 ( 0.829 0.000 0.000) 0.829 12.062 ( 5.116 0.000 0.000) 5.116 12.255 ( 1.002 0.000 0.000) 1.002 12.344 ( -0.365 0.000 0.000) 0.365 12.757 ( -4.993 0.000 0.000) 4.993 12.769 ( -0.898 0.000 0.000) 0.898 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.656 ( 14.220 0.000 0.000) 14.220 0.731 ( 14.878 0.000 0.000) 14.878 1.214 ( 11.015 0.000 0.000) 11.015 1.240 ( 6.392 0.000 0.000) 6.392 1.242 ( -2.087 0.000 0.000) 2.087 1.325 ( 20.261 0.000 0.000) 20.261 1.395 ( 3.592 0.000 0.000) 3.592 1.495 ( -3.891 0.000 0.000) 3.891 1.656 ( -3.380 0.000 0.000) 3.380 1.687 ( -1.890 0.000 0.000) 1.890 1.712 ( -0.639 0.000 0.000) 0.639 1.715 ( -1.310 0.000 0.000) 1.310 1.742 ( 0.307 0.000 0.000) 0.307 1.746 ( -1.972 0.000 0.000) 1.972 1.825 ( 0.432 0.000 0.000) 0.432 1.828 ( 4.938 0.000 0.000) 4.938 1.883 ( -4.518 0.000 0.000) 4.518 2.003 ( -3.472 0.000 0.000) 3.472 2.018 ( -1.271 0.000 0.000) 1.271 2.087 ( -1.641 0.000 0.000) 1.641 2.139 ( -4.411 0.000 0.000) 4.411 2.166 ( -0.242 0.000 0.000) 0.242 2.499 ( 19.612 0.000 0.000) 19.612 2.603 ( 14.922 0.000 0.000) 14.922 3.640 ( 0.689 0.000 0.000) 0.689 3.850 ( -1.552 0.000 0.000) 1.552 4.303 ( -5.595 0.000 0.000) 5.595 4.347 ( -2.224 0.000 0.000) 2.224 4.377 ( -1.967 0.000 0.000) 1.967 4.390 ( -6.014 0.000 0.000) 6.014 5.266 ( 1.409 0.000 0.000) 1.409 5.396 ( 4.042 0.000 0.000) 4.042 5.401 ( 0.904 0.000 0.000) 0.904 5.547 ( 3.379 0.000 0.000) 3.379 5.604 ( 3.680 0.000 0.000) 3.680 5.637 ( 3.240 0.000 0.000) 3.240 5.971 ( -3.284 0.000 0.000) 3.284 6.056 ( -1.799 0.000 0.000) 1.799 6.680 ( -4.656 0.000 0.000) 4.656 6.698 ( -3.663 0.000 0.000) 3.663 7.695 ( 2.770 0.000 0.000) 2.770 7.735 ( 3.922 0.000 0.000) 3.922 7.758 ( 1.604 0.000 0.000) 1.604 7.817 ( 4.665 0.000 0.000) 4.665 8.045 ( -3.342 0.000 0.000) 3.342 8.071 ( -2.609 0.000 0.000) 2.609 10.743 ( -0.390 0.000 0.000) 0.390 10.770 ( -0.082 0.000 0.000) 0.082 12.034 ( 1.237 0.000 0.000) 1.237 12.184 ( 5.722 0.000 0.000) 5.722 12.283 ( 1.627 0.000 0.000) 1.627 12.334 ( -0.559 0.000 0.000) 0.559 12.636 ( -5.829 0.000 0.000) 5.829 12.744 ( -1.328 0.000 0.000) 1.328 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.924 ( 10.585 0.000 0.000) 10.585 0.986 ( 8.618 0.000 0.000) 8.618 1.258 ( 3.687 0.000 0.000) 3.687 1.328 ( 2.440 0.000 0.000) 2.440 1.402 ( -3.796 0.000 0.000) 3.796 1.433 ( 8.632 0.000 0.000) 8.632 1.473 ( 3.800 0.000 0.000) 3.800 1.560 ( -4.436 0.000 0.000) 4.436 1.614 ( 5.681 0.000 0.000) 5.681 1.632 ( -6.276 0.000 0.000) 6.276 1.644 ( 0.038 0.000 0.000) 0.038 1.684 ( -1.625 0.000 0.000) 1.625 1.713 ( -0.869 0.000 0.000) 0.869 1.750 ( -1.460 0.000 0.000) 1.460 1.791 ( -2.335 0.000 0.000) 2.335 1.825 ( -0.487 0.000 0.000) 0.487 1.941 ( 4.764 0.000 0.000) 4.764 1.954 ( -1.198 0.000 0.000) 1.198 2.000 ( -0.481 0.000 0.000) 0.481 2.041 ( -4.436 0.000 0.000) 4.436 2.058 ( -1.095 0.000 0.000) 1.095 2.158 ( -0.518 0.000 0.000) 0.518 2.917 ( 17.543 0.000 0.000) 17.543 2.944 ( 15.177 0.000 0.000) 15.177 3.654 ( 0.565 0.000 0.000) 0.565 3.836 ( -0.021 0.000 0.000) 0.021 4.155 ( -7.660 0.000 0.000) 7.660 4.243 ( -7.161 0.000 0.000) 7.161 4.304 ( -1.657 0.000 0.000) 1.657 4.335 ( -1.686 0.000 0.000) 1.686 5.307 ( 2.039 0.000 0.000) 2.039 5.426 ( 1.107 0.000 0.000) 1.107 5.475 ( 3.048 0.000 0.000) 3.048 5.597 ( 1.327 0.000 0.000) 1.327 5.679 ( 2.973 0.000 0.000) 2.973 5.684 ( 1.207 0.000 0.000) 1.207 5.915 ( -1.866 0.000 0.000) 1.866 6.019 ( -1.483 0.000 0.000) 1.483 6.599 ( -2.805 0.000 0.000) 2.805 6.633 ( -2.256 0.000 0.000) 2.256 7.749 ( 2.188 0.000 0.000) 2.188 7.792 ( 1.501 0.000 0.000) 1.501 7.803 ( 2.342 0.000 0.000) 2.342 7.892 ( 2.325 0.000 0.000) 2.325 7.975 ( -2.994 0.000 0.000) 2.994 8.016 ( -2.341 0.000 0.000) 2.341 10.738 ( -0.123 0.000 0.000) 0.123 10.770 ( 0.042 0.000 0.000) 0.042 12.058 ( 0.936 0.000 0.000) 0.936 12.283 ( 3.332 0.000 0.000) 3.332 12.318 ( 1.558 0.000 0.000) 1.558 12.323 ( -0.442 0.000 0.000) 0.442 12.532 ( -3.766 0.000 0.000) 3.766 12.718 ( -0.983 0.000 0.000) 0.983 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.460 ( -0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.712 ( -0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 7.776 ( 0.000 0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 7.938 ( 0.000 0.000 0.000) 0.000 7.987 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.771 ( 0.000 0.000 0.000) 0.000 12.069 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 12.489 ( 0.000 0.000 0.000) 0.000 12.707 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.487 ( 11.627 11.627 0.000) 16.443 0.656 ( 13.419 13.419 0.000) 18.978 0.979 ( 20.726 20.726 0.000) 29.311 1.059 ( 5.496 5.496 0.000) 7.772 1.177 ( 9.124 9.124 0.000) 12.903 1.290 ( -0.629 -0.629 0.000) 0.890 1.312 ( -0.900 -0.900 0.000) 1.272 1.572 ( -2.301 -2.301 0.000) 3.254 1.655 ( 1.355 1.355 0.000) 1.917 1.693 ( -0.422 -0.422 0.000) 0.596 1.708 ( -0.003 -0.003 0.000) 0.004 1.732 ( -2.340 -2.340 0.000) 3.310 1.740 ( -0.884 -0.884 0.000) 1.250 1.765 ( -1.640 -1.640 0.000) 2.319 1.789 ( 2.960 2.960 0.000) 4.187 1.837 ( 2.163 2.163 0.000) 3.059 2.001 ( -1.277 -1.277 0.000) 1.805 2.013 ( -2.409 -2.409 0.000) 3.407 2.049 ( 3.557 3.557 0.000) 5.030 2.165 ( 0.637 0.637 0.000) 0.901 2.187 ( -2.582 -2.582 0.000) 3.652 2.196 ( 2.973 2.973 0.000) 4.204 2.221 ( 3.619 3.619 0.000) 5.118 2.370 ( 3.565 3.565 0.000) 5.042 3.636 ( 0.704 0.704 0.000) 0.995 3.903 ( -0.890 -0.890 0.000) 1.258 4.345 ( -2.739 -2.739 0.000) 3.874 4.351 ( -2.679 -2.679 0.000) 3.789 4.383 ( -1.380 -1.380 0.000) 1.952 4.470 ( -2.354 -2.354 0.000) 3.328 5.273 ( 0.542 0.542 0.000) 0.766 5.322 ( 1.422 1.422 0.000) 2.011 5.473 ( 1.464 1.464 0.000) 2.071 5.487 ( 1.033 1.033 0.000) 1.461 5.517 ( 4.130 4.130 0.000) 5.840 5.615 ( 3.918 3.918 0.000) 5.541 6.012 ( -2.585 -2.585 0.000) 3.655 6.076 ( -1.127 -1.127 0.000) 1.594 6.727 ( -4.280 -4.280 0.000) 6.053 6.729 ( -3.848 -3.848 0.000) 5.441 7.658 ( 1.844 1.844 0.000) 2.607 7.693 ( 1.801 1.801 0.000) 2.547 7.694 ( 3.327 3.327 0.000) 4.706 7.816 ( 3.764 3.764 0.000) 5.324 8.083 ( -1.986 -1.986 0.000) 2.809 8.096 ( -1.618 -1.618 0.000) 2.288 10.749 ( -0.353 -0.353 0.000) 0.499 10.773 ( 0.030 0.030 0.000) 0.042 12.045 ( 1.960 1.960 0.000) 2.772 12.089 ( 3.317 3.317 0.000) 4.691 12.280 ( 1.662 1.662 0.000) 2.350 12.344 ( -0.070 -0.070 0.000) 0.099 12.697 ( -3.451 -3.451 0.000) 4.880 12.754 ( -2.225 -2.225 0.000) 3.147 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 12.722 8.285 0.000) 15.182 0.902 ( 10.960 10.202 0.000) 14.974 1.197 ( 6.545 0.583 0.000) 6.571 1.224 ( -1.532 -0.162 0.000) 1.541 1.327 ( 2.464 -4.276 0.000) 4.934 1.352 ( 7.139 6.619 0.000) 9.735 1.442 ( 15.466 10.365 0.000) 18.617 1.507 ( -3.002 -0.787 0.000) 3.103 1.652 ( -2.588 -1.761 0.000) 3.130 1.658 ( -3.056 0.067 0.000) 3.056 1.687 ( -1.817 -2.819 0.000) 3.353 1.694 ( -1.580 -1.062 0.000) 1.904 1.727 ( -0.163 -1.514 0.000) 1.522 1.728 ( -1.574 -1.997 0.000) 2.542 1.855 ( 2.146 0.707 0.000) 2.259 1.874 ( 1.463 4.256 0.000) 4.500 1.947 ( -2.288 0.677 0.000) 2.386 1.989 ( 0.855 0.310 0.000) 0.909 2.050 ( -2.751 9.661 0.000) 10.045 2.113 ( -4.317 -2.400 0.000) 4.939 2.165 ( -0.381 4.209 0.000) 4.226 2.217 ( -0.280 5.990 0.000) 5.996 2.494 ( 19.442 -0.255 0.000) 19.444 2.581 ( 15.323 -1.414 0.000) 15.388 3.654 ( 0.941 1.221 0.000) 1.542 3.875 ( -1.098 1.734 0.000) 2.052 4.264 ( -5.284 -3.244 0.000) 6.200 4.294 ( -3.441 -5.000 0.000) 6.069 4.331 ( -3.105 -1.980 0.000) 3.683 4.390 ( -4.709 -2.029 0.000) 5.127 5.293 ( 1.624 2.382 0.000) 2.883 5.383 ( 3.694 -0.361 0.000) 3.712 5.454 ( -0.171 4.192 0.000) 4.196 5.575 ( 4.192 -1.551 0.000) 4.470 5.602 ( 3.510 4.129 0.000) 5.419 5.698 ( 3.468 4.311 0.000) 5.533 5.951 ( -2.867 -1.727 0.000) 3.347 6.045 ( -1.720 -0.977 0.000) 1.978 6.623 ( -5.048 -4.953 0.000) 7.072 6.639 ( -4.206 -4.956 0.000) 6.500 7.706 ( 2.467 0.767 0.000) 2.583 7.747 ( 2.755 -0.042 0.000) 2.755 7.769 ( 3.329 2.976 0.000) 4.465 7.881 ( 2.184 4.325 0.000) 4.845 8.029 ( -2.923 -1.454 0.000) 3.265 8.058 ( -1.766 -1.134 0.000) 2.099 10.742 ( -0.254 -0.061 0.000) 0.261 10.775 ( 0.073 0.359 0.000) 0.366 12.075 ( 1.225 3.551 0.000) 3.756 12.190 ( 5.163 0.615 0.000) 5.200 12.315 ( 1.724 2.647 0.000) 3.159 12.342 ( -0.044 0.714 0.000) 0.716 12.611 ( -4.448 -2.012 0.000) 4.882 12.712 ( -1.477 -2.601 0.000) 2.991 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 9.827 6.487 0.000) 11.775 1.103 ( 7.148 6.661 0.000) 9.770 1.239 ( 4.154 -1.895 0.000) 4.566 1.303 ( 3.248 -1.813 0.000) 3.720 1.357 ( -1.285 -3.268 0.000) 3.511 1.443 ( -0.764 -2.161 0.000) 2.292 1.488 ( 5.208 3.259 0.000) 6.144 1.571 ( -4.381 0.941 0.000) 4.481 1.583 ( -4.065 -2.665 0.000) 4.861 1.603 ( -1.988 -1.236 0.000) 2.340 1.646 ( -2.531 -1.670 0.000) 3.033 1.677 ( -0.839 -2.371 0.000) 2.515 1.727 ( 5.343 4.702 0.000) 7.117 1.734 ( 0.772 -1.667 0.000) 1.837 1.863 ( -0.611 2.335 0.000) 2.414 1.905 ( 0.872 -0.290 0.000) 0.919 1.923 ( -0.054 2.214 0.000) 2.215 1.986 ( -2.802 11.679 0.000) 12.010 2.016 ( -4.459 -2.222 0.000) 4.982 2.035 ( 2.403 4.613 0.000) 5.201 2.157 ( -0.199 6.020 0.000) 6.023 2.208 ( -0.441 5.148 0.000) 5.167 2.909 ( 17.513 -0.602 0.000) 17.523 2.935 ( 15.697 -0.693 0.000) 15.712 3.672 ( 0.652 1.540 0.000) 1.672 3.865 ( -0.034 2.330 0.000) 2.330 4.120 ( -7.593 -3.039 0.000) 8.179 4.186 ( -6.320 -4.577 0.000) 7.804 4.273 ( -2.066 -3.029 0.000) 3.667 4.306 ( -2.623 -2.964 0.000) 3.958 5.335 ( 1.996 2.523 0.000) 3.217 5.456 ( 2.753 -0.823 0.000) 2.873 5.462 ( 0.579 3.158 0.000) 3.211 5.652 ( 2.817 -0.940 0.000) 2.969 5.656 ( 1.632 4.391 0.000) 4.685 5.753 ( 1.685 4.534 0.000) 4.837 5.901 ( -1.701 -1.216 0.000) 2.091 6.010 ( -1.438 -0.852 0.000) 1.671 6.534 ( -3.076 -5.632 0.000) 6.417 6.566 ( -2.504 -5.764 0.000) 6.285 7.757 ( 2.305 -0.374 0.000) 2.335 7.802 ( 2.492 -0.661 0.000) 2.578 7.817 ( 0.951 2.150 0.000) 2.351 7.895 ( -0.946 2.038 0.000) 2.247 7.973 ( -1.995 -0.181 0.000) 2.003 8.035 ( -0.336 1.137 0.000) 1.186 10.739 ( -0.071 0.100 0.000) 0.123 10.776 ( 0.072 0.513 0.000) 0.518 12.098 ( 0.851 3.537 0.000) 3.638 12.279 ( 2.809 -0.146 0.000) 2.813 12.344 ( 0.325 1.708 0.000) 1.739 12.350 ( 1.474 2.790 0.000) 3.156 12.528 ( -3.110 -0.277 0.000) 3.122 12.689 ( -0.696 -2.452 0.000) 2.549 ======================= Grid point 13 (9/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.119 ( 0.000 5.659 0.000) 5.659 1.198 ( -0.000 6.909 0.000) 6.909 1.276 ( 0.000 0.298 0.000) 0.298 1.338 ( 0.000 -1.634 0.000) 1.634 1.351 ( 0.000 -8.780 0.000) 8.780 1.466 ( 0.000 -0.617 0.000) 0.617 1.484 ( 0.000 1.939 0.000) 1.939 1.495 ( -0.000 -3.539 0.000) 3.539 1.570 ( 0.000 -1.662 0.000) 1.662 1.589 ( -0.000 -1.385 0.000) 1.385 1.598 ( 0.000 -1.131 0.000) 1.131 1.660 ( 0.000 -4.248 0.000) 4.248 1.748 ( 0.000 -0.130 0.000) 0.130 1.811 ( 0.000 5.575 0.000) 5.575 1.838 ( -0.000 4.922 0.000) 4.922 1.913 ( 0.000 -2.395 0.000) 2.395 1.933 ( 0.000 -1.118 0.000) 1.118 1.947 ( -0.000 16.228 0.000) 16.228 1.957 ( 0.000 -2.381 0.000) 2.381 2.061 ( 0.000 5.112 0.000) 5.112 2.157 ( 0.000 5.945 0.000) 5.945 2.202 ( 0.000 5.260 0.000) 5.260 3.122 ( -0.000 -0.578 0.000) 0.578 3.126 ( -0.000 -0.202 0.000) 0.202 3.679 ( 0.000 1.583 0.000) 1.583 3.866 ( 0.000 2.331 0.000) 2.331 4.016 ( 0.000 -3.058 0.000) 3.058 4.099 ( 0.000 -4.282 0.000) 4.282 4.250 ( 0.000 -3.376 0.000) 3.376 4.279 ( 0.000 -3.496 0.000) 3.496 5.359 ( -0.000 2.467 0.000) 2.467 5.469 ( -0.000 2.789 0.000) 2.789 5.486 ( 0.000 -0.964 0.000) 0.964 5.673 ( 0.000 4.560 0.000) 4.560 5.683 ( 0.000 -0.533 0.000) 0.533 5.771 ( 0.000 4.407 0.000) 4.407 5.883 ( 0.000 -1.087 0.000) 1.087 5.993 ( 0.000 -0.805 0.000) 0.805 6.501 ( 0.000 -5.905 0.000) 5.905 6.539 ( 0.000 -6.015 0.000) 6.015 7.794 ( 0.000 -2.781 0.000) 2.781 7.813 ( -0.000 3.154 0.000) 3.154 7.848 ( -0.000 -4.264 0.000) 4.264 7.861 ( 0.000 4.218 0.000) 4.218 7.953 ( 0.000 0.966 0.000) 0.966 8.034 ( 0.000 2.335 0.000) 2.335 10.738 ( 0.000 0.143 0.000) 0.143 10.777 ( 0.000 0.524 0.000) 0.524 12.107 ( 0.000 3.461 0.000) 3.461 12.305 ( 0.000 -0.158 0.000) 0.158 12.351 ( 0.000 1.995 0.000) 1.995 12.369 ( 0.000 2.706 0.000) 2.706 12.492 ( 0.000 0.352 0.000) 0.352 12.682 ( 0.000 -2.189 0.000) 2.189 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 10.581 10.581 0.000) 14.964 1.044 ( 4.347 4.347 0.000) 6.148 1.223 ( 1.409 1.409 0.000) 1.992 1.234 ( -0.073 -0.073 0.000) 0.103 1.260 ( -0.589 -0.589 0.000) 0.833 1.457 ( -2.823 -2.823 0.000) 3.992 1.469 ( 4.402 4.402 0.000) 6.225 1.591 ( -4.022 -4.022 0.000) 5.688 1.620 ( -2.740 -2.740 0.000) 3.875 1.649 ( -1.257 -1.257 0.000) 1.777 1.670 ( -2.794 -2.794 0.000) 3.951 1.672 ( -1.290 -1.290 0.000) 1.824 1.689 ( -1.537 -1.537 0.000) 2.173 1.718 ( 10.770 10.770 0.000) 15.231 1.832 ( -1.324 -1.324 0.000) 1.872 1.917 ( -1.848 -1.848 0.000) 2.614 1.961 ( 3.305 3.305 0.000) 4.674 2.042 ( -4.024 -4.024 0.000) 5.690 2.061 ( 4.665 4.665 0.000) 6.598 2.218 ( 1.733 1.733 0.000) 2.450 2.327 ( 8.960 8.960 0.000) 12.671 2.410 ( 7.166 7.166 0.000) 10.134 2.550 ( 10.274 10.274 0.000) 14.529 2.609 ( 8.250 8.250 0.000) 11.667 3.684 ( 1.468 1.468 0.000) 2.076 3.903 ( 0.828 0.828 0.000) 1.171 4.176 ( -5.058 -5.058 0.000) 7.154 4.192 ( -4.637 -4.637 0.000) 6.557 4.259 ( -4.533 -4.533 0.000) 6.410 4.311 ( -5.068 -5.068 0.000) 7.167 5.352 ( 2.832 2.832 0.000) 4.005 5.402 ( 2.213 2.213 0.000) 3.130 5.549 ( 1.805 1.805 0.000) 2.553 5.552 ( 2.123 2.123 0.000) 3.003 5.689 ( 3.717 3.717 0.000) 5.257 5.791 ( 3.978 3.978 0.000) 5.626 5.908 ( -2.082 -2.082 0.000) 2.945 6.018 ( -1.521 -1.521 0.000) 2.150 6.500 ( -6.046 -6.046 0.000) 8.551 6.521 ( -5.585 -5.585 0.000) 7.898 7.721 ( 0.551 0.551 0.000) 0.779 7.755 ( 0.486 0.486 0.000) 0.687 7.839 ( 3.119 3.119 0.000) 4.411 7.963 ( 2.743 2.743 0.000) 3.879 7.992 ( -1.770 -1.770 0.000) 2.503 8.032 ( -0.821 -0.821 0.000) 1.161 10.741 ( -0.008 -0.008 0.000) 0.011 10.783 ( 0.344 0.344 0.000) 0.487 12.155 ( 3.022 3.022 0.000) 4.274 12.218 ( 2.439 2.439 0.000) 3.449 12.362 ( 1.113 1.113 0.000) 1.574 12.376 ( 2.710 2.710 0.000) 3.832 12.565 ( -2.242 -2.242 0.000) 3.171 12.658 ( -2.025 -2.025 0.000) 2.863 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 3.258 -3.679 0.000) 4.914 1.166 ( 7.591 8.445 0.000) 11.356 1.236 ( 1.561 2.133 0.000) 2.643 1.252 ( 1.933 -2.737 0.000) 3.351 1.293 ( 1.984 -2.100 0.000) 2.889 1.408 ( -1.491 -1.740 0.000) 2.291 1.503 ( -4.409 -4.052 0.000) 5.988 1.535 ( -3.487 -4.652 0.000) 5.814 1.542 ( 2.436 2.097 0.000) 3.214 1.595 ( -3.608 1.320 0.000) 3.842 1.602 ( -3.687 -3.475 0.000) 5.067 1.629 ( -2.472 -0.074 0.000) 2.474 1.691 ( 1.693 -2.260 0.000) 2.824 1.807 ( -0.016 -2.659 0.000) 2.659 1.889 ( -0.833 -3.110 0.000) 3.219 1.907 ( 5.809 7.600 0.000) 9.566 1.954 ( -3.912 -3.207 0.000) 5.058 2.005 ( 0.822 4.967 0.000) 5.035 2.137 ( 2.307 3.930 0.000) 4.557 2.249 ( 1.215 3.329 0.000) 3.544 2.373 ( -0.445 20.278 0.000) 20.283 2.445 ( -0.526 16.420 0.000) 16.429 2.901 ( 17.002 0.335 0.000) 17.005 2.928 ( 16.176 0.662 0.000) 16.190 3.710 ( 0.853 1.859 0.000) 2.045 3.914 ( 0.310 1.988 0.000) 2.012 4.041 ( -7.449 -4.140 0.000) 8.522 4.083 ( -5.921 -4.743 0.000) 7.587 4.172 ( -3.030 -6.565 0.000) 7.231 4.208 ( -3.690 -6.223 0.000) 7.235 5.404 ( 2.000 3.681 0.000) 4.189 5.458 ( 2.457 1.043 0.000) 2.670 5.545 ( 0.094 4.455 0.000) 4.456 5.637 ( 3.257 -0.439 0.000) 3.287 5.749 ( 1.868 3.951 0.000) 4.370 5.854 ( 1.875 4.509 0.000) 4.883 5.871 ( -1.381 -1.543 0.000) 2.071 5.986 ( -1.302 -1.306 0.000) 1.844 6.392 ( -3.783 -7.097 0.000) 8.042 6.424 ( -3.284 -6.912 0.000) 7.652 7.728 ( 0.133 -1.917 0.000) 1.921 7.762 ( 0.222 -2.267 0.000) 2.278 7.883 ( 0.893 3.328 0.000) 3.446 7.967 ( -0.349 -0.327 0.000) 0.478 7.972 ( -0.896 4.101 0.000) 4.198 8.048 ( 1.472 0.080 0.000) 1.474 10.742 ( 0.033 0.153 0.000) 0.157 10.788 ( 0.115 0.459 0.000) 0.473 12.191 ( 0.860 4.768 0.000) 4.845 12.281 ( 2.603 0.383 0.000) 2.631 12.386 ( 1.008 2.048 0.000) 2.282 12.422 ( 1.588 3.582 0.000) 3.919 12.523 ( -1.605 -0.206 0.000) 1.618 12.633 ( -0.517 -2.530 0.000) 2.582 ======================= Grid point 22 (12/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 -8.268 0.000) 8.268 1.227 ( 0.000 -0.591 0.000) 0.591 1.280 ( -0.000 0.974 0.000) 0.974 1.301 ( 0.000 2.217 0.000) 2.217 1.314 ( -0.000 3.986 0.000) 3.986 1.409 ( 0.000 -4.065 0.000) 4.065 1.430 ( -0.000 -2.255 0.000) 2.255 1.503 ( 0.000 -3.515 0.000) 3.515 1.531 ( 0.000 2.326 0.000) 2.326 1.547 ( 0.000 -5.750 0.000) 5.750 1.576 ( -0.000 0.539 0.000) 0.539 1.594 ( 0.000 0.410 0.000) 0.410 1.724 ( 0.000 -1.724 0.000) 1.724 1.807 ( 0.000 -3.594 0.000) 3.594 1.873 ( 0.000 -4.569 0.000) 4.569 1.909 ( 0.000 -2.085 0.000) 2.085 1.984 ( -0.000 5.758 0.000) 5.758 1.998 ( 0.000 6.804 0.000) 6.804 2.160 ( 0.000 3.218 0.000) 3.218 2.264 ( 0.000 4.012 0.000) 4.012 2.365 ( 0.000 21.359 0.000) 21.359 2.437 ( 0.000 17.218 0.000) 17.218 3.112 ( -0.000 -0.076 0.000) 0.076 3.128 ( -0.000 0.683 0.000) 0.683 3.718 ( 0.000 1.907 0.000) 1.907 3.918 ( 0.000 2.135 0.000) 2.135 3.937 ( 0.000 -4.096 0.000) 4.096 3.997 ( 0.000 -4.700 0.000) 4.700 4.139 ( 0.000 -7.160 0.000) 7.160 4.170 ( 0.000 -6.780 0.000) 6.780 5.427 ( -0.000 3.684 0.000) 3.684 5.487 ( 0.000 0.912 0.000) 0.912 5.548 ( -0.000 4.352 0.000) 4.352 5.674 ( 0.000 -0.264 0.000) 0.264 5.768 ( 0.000 4.099 0.000) 4.099 5.855 ( 0.000 -1.436 0.000) 1.436 5.872 ( 0.000 4.678 0.000) 4.678 5.971 ( 0.000 -1.214 0.000) 1.214 6.351 ( 0.000 -7.536 0.000) 7.536 6.389 ( 0.000 -7.407 0.000) 7.407 7.729 ( 0.000 -3.101 0.000) 3.101 7.765 ( 0.000 -3.485 0.000) 3.485 7.888 ( -0.000 3.497 0.000) 3.497 7.960 ( 0.000 4.587 0.000) 4.587 7.968 ( 0.000 0.379 0.000) 0.379 8.065 ( 0.000 0.649 0.000) 0.649 10.742 ( 0.000 0.201 0.000) 0.201 10.789 ( 0.000 0.457 0.000) 0.457 12.200 ( 0.000 4.810 0.000) 4.810 12.309 ( 0.000 0.480 0.000) 0.480 12.398 ( 0.000 2.257 0.000) 2.257 12.440 ( 0.000 3.659 0.000) 3.659 12.504 ( 0.000 0.708 0.000) 0.708 12.629 ( 0.000 -2.551 0.000) 2.551 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.048 ( -2.706 -2.706 0.000) 3.826 1.174 ( -2.981 -2.981 0.000) 4.216 1.255 ( 0.413 0.413 0.000) 0.585 1.324 ( 4.035 4.035 0.000) 5.706 1.355 ( 7.864 7.864 0.000) 11.122 1.367 ( -1.776 -1.776 0.000) 2.511 1.424 ( -4.650 -4.650 0.000) 6.577 1.431 ( -2.756 -2.756 0.000) 3.897 1.546 ( -2.746 -2.746 0.000) 3.883 1.579 ( 1.408 1.408 0.000) 1.991 1.620 ( -0.959 -0.959 0.000) 1.356 1.635 ( 0.531 0.531 0.000) 0.751 1.647 ( -0.344 -0.344 0.000) 0.487 1.742 ( -2.798 -2.798 0.000) 3.957 1.811 ( -3.720 -3.720 0.000) 5.261 1.891 ( -2.575 -2.575 0.000) 3.642 2.034 ( 4.222 4.222 0.000) 5.971 2.079 ( 2.039 2.039 0.000) 2.883 2.190 ( 1.304 1.304 0.000) 1.844 2.305 ( 1.834 1.834 0.000) 2.593 2.706 ( 7.818 7.818 0.000) 11.056 2.737 ( 7.074 7.074 0.000) 10.004 2.985 ( 9.524 9.524 0.000) 13.469 3.025 ( 9.967 9.967 0.000) 14.096 3.743 ( 1.119 1.119 0.000) 1.582 3.942 ( 0.663 0.663 0.000) 0.938 3.950 ( -5.057 -5.057 0.000) 7.152 3.992 ( -4.306 -4.306 0.000) 6.090 4.017 ( -6.460 -6.460 0.000) 9.136 4.064 ( -6.154 -6.154 0.000) 8.703 5.474 ( 2.501 2.501 0.000) 3.537 5.491 ( 1.764 1.764 0.000) 2.495 5.631 ( 1.845 1.845 0.000) 2.609 5.637 ( 1.675 1.675 0.000) 2.368 5.812 ( 1.927 1.927 0.000) 2.725 5.843 ( -0.986 -0.986 0.000) 1.394 5.927 ( 2.302 2.302 0.000) 3.256 5.959 ( -1.105 -1.105 0.000) 1.563 6.262 ( -4.604 -4.604 0.000) 6.511 6.301 ( -4.282 -4.282 0.000) 6.055 7.689 ( -1.487 -1.487 0.000) 2.103 7.722 ( -1.423 -1.423 0.000) 2.013 7.938 ( 1.531 1.531 0.000) 2.165 7.963 ( 0.131 0.131 0.000) 0.185 8.043 ( 1.139 1.139 0.000) 1.611 8.043 ( 0.861 0.861 0.000) 1.218 10.745 ( 0.112 0.112 0.000) 0.158 10.793 ( 0.114 0.114 0.000) 0.162 12.275 ( 2.326 2.326 0.000) 3.290 12.296 ( 1.355 1.355 0.000) 1.916 12.424 ( 1.404 1.404 0.000) 1.985 12.486 ( 2.192 2.192 0.000) 3.100 12.520 ( -0.001 -0.001 0.000) 0.001 12.593 ( -1.139 -1.139 0.000) 1.611 ======================= Grid point 31 (14/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.019 ( 0.000 -4.996 0.000) 4.996 1.138 ( 0.000 -4.534 0.000) 4.534 1.275 ( 0.000 -0.584 0.000) 0.584 1.338 ( 0.000 -2.254 0.000) 2.254 1.361 ( -0.000 -3.683 0.000) 3.683 1.371 ( 0.000 3.257 0.000) 3.257 1.449 ( -0.000 -2.325 0.000) 2.325 1.467 ( -0.000 7.783 0.000) 7.783 1.474 ( 0.000 0.162 0.000) 0.162 1.577 ( 0.000 1.925 0.000) 1.925 1.607 ( -0.000 2.046 0.000) 2.046 1.609 ( 0.000 0.910 0.000) 0.910 1.683 ( 0.000 -2.110 0.000) 2.110 1.710 ( 0.000 -5.389 0.000) 5.389 1.760 ( -0.000 -5.864 0.000) 5.864 1.860 ( 0.000 -2.441 0.000) 2.441 2.085 ( -0.000 3.488 0.000) 3.488 2.094 ( 0.000 2.759 0.000) 2.759 2.202 ( 0.000 1.052 0.000) 1.052 2.324 ( 0.000 1.766 0.000) 1.766 2.761 ( 0.000 13.682 0.000) 13.682 2.789 ( 0.000 12.325 0.000) 12.325 3.145 ( -0.000 4.218 0.000) 4.218 3.183 ( -0.000 5.459 0.000) 5.459 3.753 ( 0.000 1.332 0.000) 1.332 3.859 ( 0.000 -2.953 0.000) 2.953 3.915 ( 0.000 -2.585 0.000) 2.585 3.949 ( 0.000 0.627 0.000) 0.627 3.957 ( -0.000 -9.420 0.000) 9.420 4.004 ( -0.000 -8.366 0.000) 8.366 5.500 ( -0.000 2.816 0.000) 2.816 5.514 ( 0.000 1.403 0.000) 1.403 5.635 ( 0.000 3.492 0.000) 3.492 5.673 ( 0.000 0.142 0.000) 0.142 5.828 ( -0.000 -1.019 0.000) 1.019 5.835 ( 0.000 2.137 0.000) 2.137 5.946 ( -0.000 -1.025 0.000) 1.025 5.951 ( 0.000 2.548 0.000) 2.548 6.212 ( 0.000 -4.994 0.000) 4.994 6.255 ( 0.000 -4.765 0.000) 4.765 7.673 ( 0.000 -2.010 0.000) 2.010 7.706 ( 0.000 -1.947 0.000) 1.947 7.948 ( -0.000 2.014 0.000) 2.014 7.970 ( 0.000 -0.021 0.000) 0.021 8.038 ( 0.000 2.597 0.000) 2.597 8.068 ( 0.000 -0.135 0.000) 0.135 10.746 ( 0.000 0.138 0.000) 0.138 10.794 ( 0.000 0.100 0.000) 0.100 12.290 ( 0.000 3.344 0.000) 3.344 12.321 ( 0.000 0.521 0.000) 0.521 12.439 ( 0.000 1.506 0.000) 1.506 12.508 ( 0.000 2.512 0.000) 2.512 12.521 ( 0.000 0.910 0.000) 0.910 12.583 ( -0.000 -1.747 0.000) 1.747 ======================= Grid point 44 (15/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.599 ( -0.000 -0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.643 ( -0.000 -0.000 0.000) 0.000 1.643 ( -0.000 -0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.816 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.685 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 8.066 ( 0.000 0.000 0.000) 0.000 8.066 ( 0.000 0.000 0.000) 0.000 10.748 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000 12.327 ( 0.000 0.000 0.000) 0.000 12.327 ( 0.000 0.000 0.000) 0.000 12.456 ( 0.000 0.000 0.000) 0.000 12.536 ( 0.000 0.000 0.000) 0.000 12.536 ( 0.000 0.000 0.000) 0.000 12.560 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.296 ( 0.000 0.000 15.411) 15.411 0.296 ( 0.000 -0.000 15.411) 15.411 0.550 ( -0.000 -0.000 29.081) 29.081 0.816 ( 0.000 0.000 -8.721) 8.721 0.816 ( 0.000 0.000 -8.721) 8.721 1.318 ( -0.000 -0.000 1.049) 1.049 1.318 ( 0.000 0.000 1.049) 1.049 1.457 ( 0.000 0.000 -17.154) 17.154 1.621 ( -0.000 -0.000 -0.583) 0.583 1.621 ( 0.000 0.000 -0.583) 0.583 1.711 ( 0.000 0.000 1.190) 1.190 1.711 ( 0.000 0.000 1.190) 1.190 1.763 ( -0.000 -0.000 0.099) 0.099 1.764 ( 0.000 0.000 0.074) 0.074 1.802 ( -0.000 -0.000 -0.074) 0.074 1.802 ( 0.000 0.000 -0.095) 0.095 2.006 ( -0.000 0.000 1.561) 1.561 2.006 ( 0.000 0.000 1.561) 1.561 2.069 ( -0.000 -0.000 0.023) 0.023 2.094 ( -0.000 -0.000 -2.429) 2.429 2.122 ( 0.000 0.000 -1.466) 1.466 2.122 ( 0.000 0.000 -1.466) 1.466 2.354 ( -0.000 -0.000 8.530) 8.530 2.557 ( -0.000 0.000 -2.445) 2.445 3.954 ( -0.000 0.000 1.667) 1.667 4.030 ( 0.000 0.000 -1.580) 1.580 4.397 ( 0.000 0.000 -0.323) 0.323 4.397 ( 0.000 0.000 -0.323) 0.323 4.414 ( 0.000 0.000 0.321) 0.321 4.414 ( 0.000 0.000 0.321) 0.321 5.295 ( 0.000 0.000 0.398) 0.398 5.295 ( 0.000 0.000 0.398) 0.398 5.436 ( 0.000 0.000 -0.378) 0.378 5.436 ( 0.000 0.000 -0.378) 0.378 5.470 ( 0.000 0.000 0.026) 0.026 5.472 ( 0.000 0.000 -0.031) 0.031 6.083 ( 0.000 -0.000 0.336) 0.336 6.099 ( -0.000 -0.000 -0.332) 0.332 6.816 ( 0.000 0.000 0.142) 0.142 6.823 ( 0.000 0.000 -0.141) 0.141 7.612 ( -0.000 0.000 0.118) 0.118 7.612 ( 0.000 0.000 0.118) 0.118 7.646 ( 0.000 -0.000 -0.175) 0.175 7.646 ( 0.000 0.000 -0.175) 0.175 8.129 ( 0.000 0.000 0.087) 0.087 8.133 ( 0.000 0.000 -0.088) 0.088 10.763 ( -0.000 -0.000 0.216) 0.216 10.773 ( 0.000 0.000 -0.222) 0.222 12.012 ( 0.000 0.000 0.885) 0.885 12.012 ( 0.000 0.000 0.885) 0.885 12.234 ( 0.000 0.000 -0.831) 0.831 12.234 ( 0.000 0.000 -0.831) 0.831 12.787 ( 0.000 -0.000 0.507) 0.507 12.811 ( -0.000 -0.000 -0.502) 0.502 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 14.140 0.000 9.865) 17.241 0.523 ( 10.362 0.000 14.377) 17.722 0.834 ( 20.084 0.000 4.333) 20.546 0.947 ( 14.055 0.000 -0.878) 14.083 0.966 ( 10.209 0.000 -8.135) 13.053 1.301 ( -0.991 0.000 -0.588) 1.152 1.349 ( 2.332 0.000 1.135) 2.593 1.497 ( 2.603 0.000 -9.162) 9.525 1.630 ( 1.580 0.000 -1.338) 2.070 1.673 ( 1.589 0.000 -2.203) 2.717 1.713 ( -0.301 0.000 0.769) 0.826 1.724 ( 0.865 0.000 0.577) 1.039 1.755 ( -0.588 0.000 0.328) 0.674 1.766 ( -0.041 0.000 -0.478) 0.479 1.787 ( -1.133 0.000 0.177) 1.147 1.798 ( 0.001 0.000 -0.716) 0.716 1.980 ( -2.355 0.000 1.674) 2.889 2.025 ( -0.994 0.000 -1.303) 1.639 2.055 ( -1.203 0.000 0.744) 1.415 2.128 ( 0.138 0.000 -1.926) 1.931 2.149 ( 8.022 0.000 1.922) 8.249 2.238 ( 7.267 0.000 -0.526) 7.286 2.295 ( -3.806 0.000 5.607) 6.776 2.390 ( -6.793 0.000 1.275) 6.911 3.755 ( -7.987 0.000 8.721) 11.826 3.896 ( -4.087 0.000 -0.668) 4.141 4.388 ( -1.876 0.000 0.655) 1.987 4.393 ( -1.483 0.000 0.468) 1.555 4.407 ( -0.530 0.000 0.081) 0.537 4.456 ( -1.107 0.000 -2.393) 2.637 5.274 ( -0.881 0.000 1.164) 1.460 5.317 ( 1.749 0.000 -0.587) 1.845 5.412 ( 0.027 0.000 1.281) 1.281 5.484 ( 3.850 0.000 1.816) 4.257 5.505 ( 2.654 0.000 -2.739) 3.814 5.544 ( 4.315 0.000 -0.847) 4.397 6.048 ( -2.887 0.000 0.512) 2.932 6.077 ( -1.472 0.000 -0.934) 1.743 6.776 ( -3.377 0.000 0.054) 3.378 6.778 ( -3.858 0.000 -0.002) 3.858 7.646 ( 2.467 0.000 0.779) 2.587 7.665 ( 3.309 0.000 1.065) 3.477 7.704 ( 4.886 0.000 -0.551) 4.917 7.705 ( 3.091 0.000 -1.941) 3.650 8.106 ( -2.072 0.000 0.150) 2.078 8.114 ( -1.687 0.000 -0.219) 1.701 10.756 ( -0.505 0.000 0.245) 0.562 10.769 ( -0.218 0.000 -0.361) 0.421 12.028 ( 1.056 0.000 1.606) 1.923 12.067 ( 4.372 0.000 0.239) 4.378 12.257 ( 2.144 0.000 0.514) 2.205 12.329 ( 3.518 0.000 -1.891) 3.994 12.732 ( -2.686 0.000 -1.779) 3.221 12.748 ( -5.279 0.000 -0.955) 5.364 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 11.116 0.000 8.849) 14.208 0.794 ( 13.689 0.000 6.377) 15.101 1.114 ( 3.873 0.000 -8.169) 9.040 1.118 ( 11.349 0.000 -8.161) 13.979 1.314 ( 2.361 0.000 2.484) 3.427 1.343 ( 13.344 0.000 0.451) 13.351 1.425 ( 6.648 0.000 2.898) 7.252 1.501 ( -2.377 0.000 0.187) 2.384 1.667 ( -2.146 0.000 1.188) 2.453 1.677 ( -0.095 0.000 -1.621) 1.624 1.680 ( -1.939 0.000 -0.425) 1.985 1.728 ( -1.656 0.000 0.320) 1.686 1.750 ( 0.146 0.000 0.227) 0.270 1.761 ( 0.231 0.000 -0.374) 0.440 1.791 ( 3.430 0.000 -1.997) 3.969 1.804 ( 0.238 0.000 -1.317) 1.339 1.917 ( -3.313 0.000 2.643) 4.238 1.986 ( -1.939 0.000 -1.419) 2.403 2.026 ( -1.284 0.000 1.245) 1.789 2.107 ( -2.469 0.000 -0.153) 2.473 2.170 ( -2.563 0.000 1.420) 2.930 2.175 ( -6.245 0.000 2.759) 6.827 2.504 ( 19.503 0.000 0.527) 19.510 2.574 ( 16.478 0.000 -2.703) 16.698 3.683 ( -0.829 0.000 4.150) 4.232 3.829 ( -1.918 0.000 -2.349) 3.032 4.312 ( -5.478 0.000 0.930) 5.557 4.348 ( -2.939 0.000 -0.166) 2.944 4.377 ( -2.126 0.000 -0.069) 2.127 4.381 ( -5.148 0.000 -0.682) 5.193 5.281 ( 1.404 0.000 1.525) 2.073 5.357 ( 1.968 0.000 -2.207) 2.957 5.449 ( 3.064 0.000 3.103) 4.361 5.559 ( 3.050 0.000 0.700) 3.129 5.579 ( 3.875 0.000 -2.081) 4.398 5.625 ( 3.071 0.000 -1.280) 3.327 5.983 ( -2.924 0.000 1.195) 3.158 6.041 ( -1.839 0.000 -1.402) 2.312 6.684 ( -4.520 0.000 0.345) 4.533 6.696 ( -3.803 0.000 -0.199) 3.809 7.702 ( 2.704 0.000 0.740) 2.803 7.736 ( 2.877 0.000 -0.411) 2.906 7.763 ( 2.912 0.000 0.970) 3.069 7.810 ( 4.490 0.000 -0.822) 4.564 8.048 ( -3.227 0.000 0.355) 3.247 8.067 ( -2.695 0.000 -0.432) 2.729 10.747 ( -0.337 0.000 0.357) 0.491 10.765 ( -0.099 0.000 -0.476) 0.487 12.054 ( 1.352 0.000 2.080) 2.481 12.156 ( 3.571 0.000 -2.516) 4.369 12.321 ( 3.653 0.000 3.386) 4.981 12.358 ( 0.005 0.000 2.041) 2.041 12.624 ( -5.797 0.000 -1.040) 5.889 12.693 ( -1.256 0.000 -4.638) 4.804 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 9.592 0.000 4.871) 10.758 1.027 ( 7.824 0.000 4.037) 8.804 1.212 ( 5.964 0.000 -3.619) 6.976 1.326 ( 7.074 0.000 -7.851) 10.568 1.369 ( 2.335 0.000 2.948) 3.761 1.422 ( -3.824 0.000 2.018) 4.324 1.475 ( 4.566 0.000 -1.850) 4.927 1.519 ( -1.732 0.000 -2.855) 3.339 1.632 ( -2.658 0.000 -0.379) 2.685 1.638 ( -4.610 0.000 0.231) 4.616 1.649 ( -3.200 0.000 -1.135) 3.396 1.673 ( 2.086 0.000 2.429) 3.202 1.751 ( 0.147 0.000 0.825) 0.838 1.755 ( -0.530 0.000 2.381) 2.439 1.807 ( 0.703 0.000 0.764) 1.038 1.855 ( -2.249 0.000 3.366) 4.048 1.896 ( 4.044 0.000 -3.394) 5.279 1.960 ( -0.125 0.000 -0.771) 0.781 2.008 ( -0.517 0.000 1.064) 1.183 2.054 ( -1.764 0.000 -0.471) 1.826 2.063 ( -4.123 0.000 1.959) 4.564 2.141 ( -0.832 0.000 -1.761) 1.948 2.918 ( 17.408 0.000 0.205) 17.409 2.937 ( 15.765 0.000 -0.624) 15.778 3.682 ( 0.312 0.000 2.891) 2.907 3.811 ( -0.072 0.000 -2.615) 2.616 4.166 ( -7.538 0.000 1.181) 7.630 4.228 ( -7.080 0.000 -1.497) 7.237 4.311 ( -1.845 0.000 0.634) 1.951 4.332 ( -1.757 0.000 -0.343) 1.790 5.320 ( 1.927 0.000 1.386) 2.373 5.395 ( 1.495 0.000 -2.248) 2.700 5.516 ( 2.813 0.000 3.399) 4.412 5.606 ( 1.334 0.000 0.951) 1.638 5.653 ( 2.877 0.000 -2.582) 3.866 5.668 ( 1.092 0.000 -1.491) 1.848 5.933 ( -1.674 0.000 1.740) 2.415 6.005 ( -1.431 0.000 -1.439) 2.030 6.604 ( -2.748 0.000 0.569) 2.806 6.628 ( -2.352 0.000 -0.474) 2.399 7.755 ( 2.122 0.000 0.586) 2.201 7.784 ( 1.764 0.000 -0.708) 1.901 7.821 ( 2.106 0.000 1.545) 2.612 7.881 ( 2.241 0.000 -1.126) 2.508 7.981 ( -2.894 0.000 0.598) 2.955 8.009 ( -2.433 0.000 -0.639) 2.516 10.742 ( -0.095 0.000 0.447) 0.457 10.765 ( 0.025 0.000 -0.527) 0.528 12.080 ( 1.007 0.000 2.323) 2.532 12.213 ( 1.856 0.000 -4.292) 4.677 12.350 ( -0.505 0.000 2.719) 2.766 12.394 ( 3.010 0.000 4.267) 5.222 12.520 ( -3.898 0.000 -0.493) 3.929 12.674 ( -0.656 0.000 -4.570) 4.616 ======================= Grid point 85 (20/45) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.099 ( 0.000 0.000 4.465) 4.465 1.125 ( 0.000 0.000 4.091) 4.091 1.261 ( 0.000 0.000 -1.900) 1.900 1.365 ( 0.000 0.000 -7.474) 7.474 1.376 ( 0.000 0.000 2.437) 2.437 1.486 ( -0.000 0.000 0.950) 0.950 1.487 ( 0.000 0.000 2.779) 2.779 1.510 ( 0.000 0.000 -3.157) 3.157 1.572 ( 0.000 0.000 -2.078) 2.078 1.599 ( 0.000 0.000 -0.416) 0.416 1.623 ( -0.000 0.000 -3.488) 3.488 1.624 ( 0.000 0.000 -2.195) 2.195 1.748 ( 0.000 0.000 2.728) 2.728 1.783 ( -0.000 0.000 5.853) 5.853 1.809 ( 0.000 0.000 -0.593) 0.593 1.837 ( 0.000 0.000 3.477) 3.477 1.928 ( 0.000 0.000 -1.648) 1.648 1.975 ( 0.000 0.000 -2.606) 2.606 1.995 ( 0.000 0.000 1.076) 1.076 2.022 ( 0.000 0.000 2.601) 2.601 2.037 ( 0.000 0.000 -0.734) 0.734 2.130 ( 0.000 0.000 -2.109) 2.109 3.128 ( 0.000 0.000 -0.045) 0.045 3.128 ( 0.000 0.000 -0.041) 0.041 3.687 ( 0.000 0.000 2.711) 2.711 3.812 ( 0.000 0.000 -2.645) 2.645 4.064 ( 0.000 0.000 1.382) 1.382 4.133 ( 0.000 0.000 -1.588) 1.588 4.291 ( 0.000 0.000 0.539) 0.539 4.312 ( 0.000 0.000 -0.405) 0.405 5.344 ( 0.000 0.000 1.238) 1.238 5.413 ( 0.000 0.000 -2.070) 2.070 5.549 ( 0.000 0.000 3.445) 3.445 5.619 ( 0.000 0.000 1.042) 1.042 5.678 ( 0.000 0.000 -1.600) 1.600 5.686 ( 0.000 0.000 -2.786) 2.786 5.915 ( 0.000 0.000 1.894) 1.894 5.989 ( 0.000 0.000 -1.374) 1.374 6.575 ( 0.000 0.000 0.635) 0.635 6.603 ( 0.000 0.000 -0.578) 0.578 7.781 ( 0.000 0.000 0.488) 0.488 7.805 ( 0.000 0.000 -0.564) 0.564 7.844 ( 0.000 0.000 1.456) 1.456 7.905 ( 0.000 0.000 -1.189) 1.189 7.945 ( 0.000 0.000 0.725) 0.725 7.980 ( 0.000 0.000 -0.771) 0.771 10.741 ( 0.000 0.000 0.477) 0.477 10.765 ( 0.000 0.000 -0.551) 0.551 12.092 ( 0.000 0.000 2.413) 2.413 12.234 ( 0.000 0.000 -4.741) 4.741 12.344 ( 0.000 0.000 2.664) 2.664 12.440 ( 0.000 0.000 6.503) 6.503 12.465 ( 0.000 0.000 -2.486) 2.486 12.666 ( 0.000 0.000 -4.256) 4.256 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.603 ( 8.310 8.310 10.848) 15.994 0.708 ( 11.882 11.882 5.253) 17.605 0.993 ( 6.223 6.223 -6.187) 10.757 1.009 ( 10.995 10.995 -2.880) 15.813 1.119 ( 13.111 13.111 1.015) 18.569 1.306 ( -0.484 -0.484 1.175) 1.360 1.340 ( 2.238 2.238 1.481) 3.495 1.578 ( -1.972 -1.972 0.564) 2.845 1.584 ( 4.859 4.859 -7.048) 9.844 1.704 ( -0.636 -0.636 -0.343) 0.963 1.704 ( 0.498 0.498 0.318) 0.773 1.730 ( -2.026 -2.026 -0.109) 2.868 1.747 ( -1.259 -1.259 0.566) 1.868 1.759 ( 2.331 2.331 -1.493) 3.619 1.767 ( -1.244 -1.244 0.012) 1.759 1.829 ( 1.979 1.979 -0.668) 2.878 1.974 ( -1.789 -1.789 -1.118) 2.767 2.053 ( -1.507 -1.507 1.945) 2.885 2.070 ( 3.576 3.576 1.918) 5.409 2.156 ( 2.727 2.727 1.127) 4.018 2.182 ( 3.037 3.037 -1.388) 4.514 2.241 ( -0.976 -0.976 3.198) 3.483 2.268 ( -0.545 -0.545 3.068) 3.163 2.337 ( 0.707 0.707 -2.933) 3.099 3.703 ( -2.092 -2.092 5.433) 6.187 3.895 ( -1.598 -1.598 -0.861) 2.419 4.338 ( -2.742 -2.742 -0.369) 3.896 4.358 ( -2.679 -2.679 0.363) 3.806 4.388 ( -1.426 -1.426 0.460) 2.069 4.461 ( -1.788 -1.788 -0.749) 2.638 5.283 ( 0.712 0.712 0.924) 1.367 5.328 ( 1.517 1.517 0.584) 2.223 5.466 ( 1.214 1.214 -1.382) 2.204 5.467 ( 1.322 1.322 -0.801) 2.034 5.534 ( 3.589 3.589 1.436) 5.275 5.604 ( 4.037 4.037 -1.096) 5.814 6.020 ( -2.342 -2.342 0.768) 3.400 6.063 ( -1.234 -1.234 -1.222) 2.131 6.727 ( -4.169 -4.169 -0.039) 5.895 6.730 ( -3.962 -3.962 0.034) 5.604 7.660 ( 1.895 1.895 0.187) 2.686 7.690 ( 1.761 1.761 -0.224) 2.500 7.705 ( 3.184 3.184 0.975) 4.607 7.807 ( 4.494 4.494 -0.826) 6.409 8.085 ( -1.945 -1.945 0.180) 2.756 8.095 ( -1.658 -1.658 -0.179) 2.352 10.751 ( -0.349 -0.349 0.155) 0.517 10.770 ( 0.052 0.052 -0.280) 0.289 12.054 ( 1.945 1.945 0.851) 2.879 12.110 ( 3.377 3.377 1.822) 5.112 12.270 ( 1.674 1.674 -0.802) 2.499 12.354 ( 1.356 1.356 0.565) 1.999 12.669 ( -3.499 -3.499 -2.497) 5.543 12.732 ( -2.682 -2.682 -1.375) 4.034 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.810 ( 10.557 6.437 5.889) 13.695 0.940 ( 10.422 8.211 3.750) 13.787 1.125 ( 2.756 1.323 -7.247) 7.865 1.149 ( 7.623 1.827 -5.931) 9.830 1.315 ( 1.553 -1.778 0.896) 2.525 1.397 ( 6.073 5.010 -0.013) 7.873 1.479 ( 10.900 7.987 4.712) 14.311 1.521 ( -2.894 -0.989 1.333) 3.336 1.639 ( -1.664 -0.579 -1.623) 2.395 1.670 ( -2.478 -1.373 -0.688) 2.915 1.678 ( -2.403 -0.076 1.258) 2.714 1.693 ( -1.148 -2.165 0.195) 2.458 1.738 ( -0.421 -1.380 0.721) 1.613 1.747 ( 0.635 -1.521 1.184) 2.030 1.823 ( 3.622 2.193 -3.035) 5.210 1.860 ( 0.895 4.730 -1.092) 4.936 1.955 ( -0.041 1.558 -0.091) 1.561 1.993 ( -2.939 -2.556 1.219) 4.082 2.063 ( -1.998 9.077 1.491) 9.413 2.123 ( -5.290 -2.536 0.904) 5.936 2.186 ( -1.767 6.384 -0.126) 6.625 2.207 ( -0.326 3.004 0.542) 3.070 2.498 ( 19.225 -0.298 0.461) 19.233 2.559 ( 16.551 -0.877 -2.019) 16.697 3.689 ( 0.286 0.746 3.323) 3.418 3.854 ( -1.528 1.590 -2.228) 3.135 4.267 ( -4.917 -3.760 0.294) 6.197 4.290 ( -3.896 -4.484 -0.308) 5.948 4.336 ( -3.102 -1.986 0.416) 3.706 4.386 ( -4.629 -1.994 -0.326) 5.050 5.307 ( 1.710 2.441 1.447) 3.313 5.380 ( 2.698 1.314 -0.640) 3.069 5.462 ( 1.082 2.125 1.089) 2.621 5.552 ( 3.977 -1.311 -2.297) 4.776 5.613 ( 3.390 3.993 1.099) 5.351 5.685 ( 3.302 4.281 -1.243) 5.547 5.965 ( -2.514 -1.492 1.427) 3.252 6.031 ( -1.717 -0.980 -1.450) 2.451 6.625 ( -4.899 -5.012 0.237) 7.013 6.637 ( -4.332 -4.969 -0.195) 6.596 7.711 ( 2.572 0.661 0.510) 2.704 7.741 ( 2.619 0.306 -0.589) 2.701 7.780 ( 3.352 2.544 0.904) 4.304 7.877 ( 2.100 4.504 -0.317) 4.980 8.033 ( -2.733 -1.415 0.419) 3.106 8.054 ( -1.941 -1.127 -0.434) 2.286 10.745 ( -0.182 -0.069 0.260) 0.325 10.771 ( 0.031 0.406 -0.339) 0.530 12.092 ( 1.538 3.190 1.611) 3.890 12.184 ( 3.222 2.238 -0.780) 4.000 12.327 ( 3.249 0.877 1.175) 3.564 12.370 ( 0.361 0.911 2.718) 2.889 12.593 ( -3.880 -2.280 -1.971) 4.913 12.674 ( -1.944 -1.789 -3.179) 4.133 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.021 ( 8.777 5.064 2.544) 10.448 1.129 ( 6.887 5.258 2.162) 8.930 1.207 ( 5.795 -0.622 -2.904) 6.511 1.294 ( 5.233 -2.172 -2.026) 6.017 1.351 ( 1.017 -3.008 0.382) 3.199 1.444 ( -3.369 0.752 1.099) 3.623 1.497 ( 3.735 1.965 -0.215) 4.226 1.535 ( -3.222 1.386 -2.291) 4.189 1.571 ( -3.970 -3.060 -0.828) 5.080 1.606 ( -3.133 -2.295 -1.730) 4.251 1.625 ( -2.249 -1.161 0.886) 2.681 1.710 ( -0.815 -0.999 0.487) 1.378 1.745 ( 0.395 -0.312 2.722) 2.768 1.777 ( 4.245 2.506 3.746) 6.191 1.849 ( -0.822 3.827 -1.111) 4.069 1.902 ( 2.062 0.718 -1.080) 2.436 1.933 ( -0.837 -2.112 0.888) 2.439 1.971 ( -0.686 9.388 -0.881) 9.455 2.015 ( -3.707 -2.251 -0.341) 4.350 2.041 ( -0.323 7.623 0.815) 7.673 2.160 ( -0.478 6.659 -0.009) 6.676 2.199 ( -0.507 4.766 -0.680) 4.841 2.910 ( 17.422 -0.631 0.141) 17.434 2.930 ( 16.119 -0.572 -0.460) 16.136 3.700 ( 0.542 1.561 2.890) 3.329 3.838 ( -0.114 2.201 -2.729) 3.508 4.129 ( -7.396 -3.258 0.874) 8.129 4.176 ( -6.544 -4.268 -1.060) 7.885 4.278 ( -2.068 -3.093 0.486) 3.752 4.303 ( -2.655 -2.989 -0.324) 4.011 5.349 ( 1.896 2.604 1.438) 3.528 5.424 ( 1.439 2.342 -1.940) 3.365 5.502 ( 2.091 -0.160 2.846) 3.535 5.625 ( 2.701 -0.976 -2.659) 3.914 5.667 ( 1.666 4.321 1.065) 4.751 5.736 ( 1.477 4.373 -1.586) 4.880 5.922 ( -1.478 -0.929 1.938) 2.608 5.996 ( -1.367 -0.801 -1.405) 2.118 6.539 ( -2.995 -5.678 0.499) 6.439 6.561 ( -2.598 -5.761 -0.456) 6.336 7.764 ( 2.362 -0.347 0.662) 2.477 7.795 ( 2.480 -0.374 -0.709) 2.607 7.828 ( 0.821 1.549 0.885) 1.964 7.888 ( -1.067 2.119 -0.638) 2.456 7.983 ( -1.704 0.140 0.964) 1.963 8.026 ( -0.538 1.029 -0.890) 1.463 10.743 ( 0.004 0.130 0.445) 0.464 10.771 ( 0.001 0.511 -0.496) 0.712 12.119 ( 0.955 3.388 2.141) 4.121 12.237 ( 1.742 1.967 -3.271) 4.196 12.362 ( 0.020 1.187 2.327) 2.612 12.404 ( 2.744 0.910 3.456) 4.505 12.516 ( -3.127 -0.315 -0.754) 3.232 12.651 ( -0.559 -1.939 -3.902) 4.393 ======================= Grid point 94 (24/45) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 4.260 1.931) 4.677 1.239 ( -0.000 6.291 3.808) 7.354 1.260 ( 0.000 0.411 -2.463) 2.497 1.341 ( 0.000 -5.925 -0.585) 5.954 1.353 ( -0.000 -2.503 1.504) 2.920 1.430 ( 0.000 -0.673 -3.085) 3.158 1.480 ( 0.000 -1.556 1.009) 1.855 1.499 ( -0.000 -0.830 -1.365) 1.598 1.542 ( 0.000 -2.085 -1.675) 2.675 1.566 ( 0.000 -2.590 -1.719) 3.109 1.611 ( -0.000 0.546 1.567) 1.659 1.692 ( 0.000 -0.005 -0.767) 0.767 1.741 ( 0.000 -0.157 2.053) 2.059 1.827 ( -0.000 3.522 -1.149) 3.704 1.841 ( 0.000 2.292 2.313) 3.256 1.920 ( 0.000 -1.082 -1.390) 1.761 1.930 ( 0.000 -1.189 1.760) 2.124 1.963 ( 0.000 -1.606 0.379) 1.651 1.964 ( -0.000 13.588 1.674) 13.691 2.045 ( 0.000 6.148 -1.687) 6.376 2.159 ( 0.000 5.928 0.279) 5.934 2.191 ( 0.000 5.459 -1.100) 5.569 3.122 ( -0.000 -0.516 0.026) 0.517 3.125 ( -0.000 -0.249 -0.099) 0.268 3.706 ( 0.000 1.673 2.837) 3.294 3.839 ( 0.000 2.205 -2.805) 3.568 4.027 ( 0.000 -3.227 1.150) 3.426 4.085 ( 0.000 -4.096 -1.339) 4.310 4.255 ( 0.000 -3.403 0.496) 3.439 4.276 ( 0.000 -3.487 -0.385) 3.508 5.372 ( -0.000 2.540 1.304) 2.855 5.440 ( -0.000 2.421 -1.934) 3.099 5.527 ( 0.000 -0.655 3.087) 3.156 5.655 ( 0.000 -0.695 -2.795) 2.880 5.684 ( 0.000 4.503 1.185) 4.656 5.751 ( 0.000 4.182 -1.835) 4.567 5.906 ( 0.000 -0.721 2.091) 2.212 5.980 ( 0.000 -0.735 -1.316) 1.507 6.506 ( 0.000 -5.934 0.590) 5.963 6.533 ( 0.000 -6.011 -0.564) 6.038 7.803 ( 0.000 -2.991 0.881) 3.118 7.819 ( -0.000 3.202 0.603) 3.259 7.842 ( -0.000 -4.044 -0.710) 4.106 7.853 ( 0.000 3.856 -0.787) 3.936 7.966 ( 0.000 1.372 1.320) 1.903 8.023 ( 0.000 2.247 -1.141) 2.520 10.744 ( 0.000 0.211 0.559) 0.597 10.771 ( 0.000 0.480 -0.609) 0.775 12.129 ( 0.000 3.345 2.274) 4.044 12.256 ( 0.000 1.891 -3.858) 4.296 12.361 ( 0.000 1.585 2.269) 2.768 12.446 ( -0.000 0.639 5.505) 5.542 12.470 ( 0.000 0.522 -2.285) 2.344 12.645 ( 0.000 -1.815 -3.807) 4.218 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.984 ( 9.135 9.135 2.348) 13.131 1.059 ( 3.933 3.933 1.544) 5.773 1.173 ( 2.616 2.616 -5.245) 6.419 1.179 ( 1.817 1.817 -3.132) 4.051 1.285 ( -0.417 -0.417 1.311) 1.437 1.461 ( -3.279 -3.279 0.398) 4.655 1.493 ( 3.586 3.586 1.222) 5.217 1.586 ( -2.020 -2.020 -1.301) 3.139 1.594 ( -3.906 -3.906 0.305) 5.533 1.640 ( -2.382 -2.382 -1.693) 3.770 1.678 ( 0.173 0.173 1.468) 1.489 1.690 ( -1.224 -1.224 0.953) 1.976 1.701 ( -1.856 -1.856 0.706) 2.718 1.764 ( 7.250 7.250 3.822) 10.943 1.846 ( 0.348 0.348 0.998) 1.113 1.917 ( -2.845 -2.845 0.436) 4.046 1.954 ( 3.435 3.435 -0.587) 4.893 2.024 ( -4.763 -4.763 -1.875) 6.991 2.047 ( 5.244 5.244 -1.315) 7.532 2.229 ( 1.233 1.233 0.952) 1.986 2.339 ( 8.689 8.689 1.114) 12.339 2.401 ( 7.313 7.313 -0.908) 10.382 2.549 ( 10.061 10.061 -0.124) 14.229 2.600 ( 8.915 8.915 -0.760) 12.631 3.714 ( 1.397 1.397 2.952) 3.552 3.876 ( 0.595 0.595 -2.711) 2.838 4.174 ( -4.859 -4.859 -0.183) 6.874 4.194 ( -4.842 -4.842 0.161) 6.850 4.264 ( -4.484 -4.484 0.529) 6.363 4.306 ( -5.141 -5.141 -0.434) 7.284 5.369 ( 2.953 2.953 1.692) 4.506 5.414 ( 2.359 2.359 1.117) 3.518 5.527 ( 1.744 1.744 -2.085) 3.230 5.540 ( 1.970 1.970 -1.130) 3.006 5.698 ( 3.643 3.643 0.891) 5.228 5.774 ( 3.573 3.573 -1.511) 5.274 5.930 ( -1.616 -1.616 1.977) 3.022 6.004 ( -1.435 -1.435 -1.411) 2.472 6.502 ( -5.972 -5.972 0.269) 8.451 6.518 ( -5.660 -5.660 -0.284) 8.010 7.725 ( 0.574 0.574 0.435) 0.921 7.750 ( 0.471 0.471 -0.428) 0.792 7.846 ( 3.040 3.040 0.581) 4.339 7.961 ( 2.704 2.704 -0.174) 3.828 7.996 ( -1.715 -1.715 0.383) 2.456 8.028 ( -0.871 -0.871 -0.376) 1.288 10.745 ( 0.067 0.067 0.336) 0.349 10.779 ( 0.291 0.291 -0.356) 0.544 12.164 ( 3.020 3.020 0.813) 4.347 12.233 ( 2.264 2.264 1.309) 3.459 12.367 ( 2.710 2.710 -0.774) 3.909 12.391 ( 0.985 0.985 2.848) 3.171 12.547 ( -1.944 -1.944 -1.897) 3.341 12.631 ( -1.883 -1.883 -2.392) 3.580 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.132 ( 3.162 -3.181 0.878) 4.571 1.157 ( 5.756 5.806 -0.627) 8.200 1.227 ( 3.991 -1.065 -1.187) 4.298 1.249 ( 3.744 2.896 -0.359) 4.747 1.298 ( 1.354 -1.872 0.743) 2.427 1.407 ( -1.448 -2.729 -0.092) 3.090 1.498 ( -4.687 -3.624 -0.401) 5.939 1.509 ( -2.542 -2.646 -0.834) 3.763 1.565 ( -0.933 -0.275 0.087) 0.977 1.574 ( -1.714 0.361 -0.976) 2.005 1.603 ( -3.764 0.697 0.528) 3.864 1.667 ( -1.410 -2.119 1.420) 2.914 1.700 ( 0.282 -2.702 1.980) 3.362 1.824 ( 0.013 -2.521 1.681) 3.030 1.875 ( -0.879 -2.629 -1.084) 2.977 1.909 ( -0.782 0.673 -1.325) 1.679 1.943 ( 1.609 2.862 0.256) 3.293 2.008 ( 1.293 3.944 0.010) 4.151 2.139 ( 3.113 5.110 0.083) 5.984 2.245 ( 0.344 3.390 -0.344) 3.425 2.385 ( -0.385 19.299 1.153) 19.337 2.435 ( -0.498 16.813 -1.010) 16.850 2.902 ( 17.106 0.362 0.103) 17.110 2.925 ( 16.239 0.703 -0.265) 16.256 3.739 ( 0.831 1.873 2.982) 3.618 3.885 ( 0.283 1.880 -3.013) 3.563 4.046 ( -7.148 -4.197 0.500) 8.304 4.077 ( -6.279 -4.635 -0.575) 7.826 4.177 ( -3.068 -6.489 0.529) 7.197 4.204 ( -3.636 -6.329 -0.461) 7.313 5.421 ( 1.866 3.842 1.694) 4.595 5.470 ( 2.360 1.809 0.846) 3.092 5.537 ( 0.586 3.355 -0.469) 3.438 5.613 ( 3.004 -0.213 -2.406) 3.855 5.757 ( 1.858 3.775 0.804) 4.284 5.822 ( 0.995 2.989 -1.840) 3.648 5.906 ( -0.553 -0.051 2.277) 2.344 5.975 ( -1.163 -1.108 -1.165) 1.984 6.396 ( -3.698 -7.078 0.470) 8.000 6.419 ( -3.366 -6.944 -0.479) 7.732 7.733 ( 0.167 -1.983 0.522) 2.057 7.758 ( 0.202 -2.213 -0.496) 2.277 7.889 ( 0.949 3.281 0.575) 3.463 7.954 ( -1.313 2.385 -0.763) 2.827 7.991 ( 0.096 1.298 1.312) 1.848 8.039 ( 1.295 0.191 -0.909) 1.594 10.747 ( 0.127 0.214 0.544) 0.598 10.782 ( 0.021 0.418 -0.548) 0.690 12.206 ( 1.128 4.441 1.534) 4.832 12.278 ( 1.775 1.633 -0.483) 2.460 12.402 ( 0.556 2.377 1.404) 2.816 12.432 ( 2.577 1.737 1.240) 3.346 12.511 ( -1.516 -0.123 -1.003) 1.822 12.606 ( -0.537 -1.998 -2.635) 3.350 ======================= Grid point 103 (27/45) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.000 -7.829 0.912) 7.882 1.207 ( -0.000 -1.504 -1.209) 1.930 1.297 ( -0.000 2.504 -0.422) 2.540 1.299 ( 0.000 0.312 -0.160) 0.351 1.331 ( -0.000 3.585 3.086) 4.731 1.399 ( 0.000 -2.683 -0.636) 2.758 1.427 ( 0.000 -2.914 -0.485) 2.954 1.490 ( 0.000 -1.825 -3.742) 4.163 1.502 ( 0.000 -1.505 0.294) 1.533 1.529 ( 0.000 0.523 -0.525) 0.740 1.599 ( -0.000 -0.426 2.064) 2.108 1.649 ( 0.000 -2.167 2.873) 3.599 1.710 ( 0.000 -2.102 -0.243) 2.116 1.830 ( -0.000 -2.987 1.911) 3.546 1.840 ( 0.000 -3.613 -3.492) 5.025 1.889 ( 0.000 -2.050 -1.267) 2.410 1.992 ( -0.000 5.213 0.865) 5.284 2.014 ( 0.000 5.072 0.735) 5.125 2.173 ( -0.000 4.043 1.416) 4.284 2.247 ( 0.000 4.861 -1.657) 5.135 2.378 ( 0.000 20.085 1.208) 20.121 2.427 ( 0.000 17.572 -0.978) 17.599 3.114 ( -0.000 0.041 0.217) 0.221 3.125 ( -0.000 0.578 -0.262) 0.635 3.747 ( 0.000 1.912 2.978) 3.539 3.888 ( 0.000 2.051 -3.045) 3.672 3.945 ( 0.000 -4.150 0.862) 4.239 3.988 ( 0.000 -4.566 -0.975) 4.669 4.145 ( -0.000 -7.109 0.505) 7.127 4.166 ( 0.000 -6.849 -0.427) 6.863 5.442 ( -0.000 3.820 1.524) 4.112 5.497 ( 0.000 2.279 0.311) 2.300 5.546 ( 0.000 2.747 0.536) 2.799 5.647 ( 0.000 -0.078 -2.713) 2.714 5.776 ( 0.000 3.861 0.875) 3.959 5.828 ( 0.000 1.924 -1.707) 2.573 5.902 ( 0.000 1.227 1.970) 2.321 5.961 ( 0.000 -0.942 -0.977) 1.358 6.356 ( 0.000 -7.523 0.574) 7.545 6.383 ( 0.000 -7.431 -0.581) 7.454 7.734 ( 0.000 -3.175 0.561) 3.224 7.760 ( 0.000 -3.442 -0.520) 3.482 7.896 ( -0.000 3.510 0.790) 3.598 7.939 ( 0.000 3.342 -1.299) 3.585 7.993 ( 0.000 1.515 1.746) 2.312 8.054 ( 0.000 0.765 -1.109) 1.348 10.749 ( 0.000 0.249 0.695) 0.738 10.782 ( 0.000 0.431 -0.701) 0.823 12.218 ( 0.000 4.585 1.855) 4.946 12.298 ( 0.000 1.800 -1.372) 2.263 12.407 ( 0.000 2.584 1.290) 2.888 12.469 ( 0.000 1.507 2.919) 3.285 12.486 ( 0.000 0.949 -1.800) 2.035 12.601 ( 0.000 -2.066 -2.797) 3.477 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.061 ( -2.616 -2.616 1.307) 3.924 1.147 ( -2.843 -2.843 -2.229) 4.597 1.276 ( 0.315 0.315 1.660) 1.719 1.301 ( 5.361 5.361 -1.429) 7.715 1.361 ( -1.242 -1.242 -0.683) 1.885 1.377 ( 6.693 6.693 1.316) 9.556 1.421 ( -3.764 -3.764 -0.276) 5.331 1.427 ( -3.344 -3.344 -0.137) 4.731 1.527 ( -2.784 -2.784 -1.363) 4.166 1.591 ( 0.893 0.893 0.718) 1.453 1.638 ( -0.900 -0.900 0.996) 1.616 1.639 ( -0.050 -0.050 0.701) 0.705 1.653 ( -0.462 -0.462 0.754) 0.998 1.752 ( -3.085 -3.085 1.040) 4.486 1.807 ( -3.265 -3.265 -0.292) 4.627 1.861 ( -2.445 -2.445 -2.640) 4.350 2.042 ( 3.714 3.714 0.553) 5.281 2.075 ( 2.081 2.081 -0.279) 2.956 2.207 ( 1.783 1.783 1.695) 3.038 2.294 ( 1.534 1.534 -1.098) 2.431 2.710 ( 7.723 7.723 0.435) 10.930 2.733 ( 7.157 7.157 -0.417) 10.130 2.989 ( 9.750 9.750 0.365) 13.793 3.021 ( 9.798 9.798 -0.435) 13.864 3.771 ( 1.065 1.065 2.942) 3.305 3.912 ( 0.676 0.676 -3.055) 3.201 3.956 ( -4.919 -4.919 0.590) 6.982 3.986 ( -4.447 -4.447 -0.630) 6.321 4.024 ( -6.379 -6.379 0.741) 9.052 4.057 ( -6.200 -6.200 -0.693) 8.796 5.493 ( 2.493 2.493 1.958) 4.033 5.508 ( 1.852 1.852 1.703) 3.125 5.609 ( 1.909 1.909 -2.147) 3.449 5.619 ( 1.580 1.580 -1.743) 2.834 5.814 ( 1.622 1.622 0.222) 2.304 5.841 ( -0.356 -0.356 -0.116) 0.517 5.932 ( 1.613 1.613 0.453) 2.326 5.954 ( -0.746 -0.746 -0.497) 1.167 6.268 ( -4.553 -4.553 0.562) 6.463 6.295 ( -4.333 -4.333 -0.581) 6.156 7.694 ( -1.472 -1.472 0.489) 2.138 7.717 ( -1.438 -1.438 -0.473) 2.088 7.943 ( 1.505 1.505 0.415) 2.168 7.968 ( 0.114 0.114 0.442) 0.471 8.039 ( 0.884 0.884 -0.403) 1.314 8.039 ( 1.123 1.123 -0.302) 1.617 10.751 ( 0.155 0.155 0.670) 0.705 10.787 ( 0.074 0.074 -0.653) 0.661 12.284 ( 2.338 2.338 0.840) 3.412 12.307 ( 1.306 1.306 0.968) 2.085 12.442 ( 1.208 1.208 1.798) 2.480 12.477 ( 2.179 2.179 -0.808) 3.185 12.511 ( 0.062 0.062 -0.903) 0.907 12.574 ( -0.950 -0.950 -1.814) 2.257 ======================= Grid point 112 (29/45) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 -4.966 1.429) 5.167 1.113 ( 0.000 -4.548 -2.259) 5.078 1.297 ( -0.000 -0.550 2.013) 2.087 1.340 ( 0.000 -1.276 0.184) 1.289 1.361 ( -0.000 -3.007 -0.012) 3.007 1.365 ( 0.000 1.604 -0.644) 1.728 1.430 ( -0.000 2.922 -1.560) 3.313 1.438 ( 0.000 -1.294 -1.042) 1.661 1.514 ( 0.000 3.974 2.091) 4.491 1.568 ( 0.000 2.443 -0.962) 2.626 1.614 ( -0.000 1.491 0.641) 1.623 1.625 ( 0.000 -0.270 1.324) 1.352 1.668 ( 0.000 -1.762 -0.122) 1.767 1.745 ( -0.000 -4.866 2.485) 5.464 1.747 ( 0.000 -4.809 -1.568) 5.059 1.832 ( 0.000 -3.017 -2.442) 3.881 2.085 ( -0.000 3.231 0.084) 3.232 2.094 ( 0.000 2.472 -0.127) 2.475 2.225 ( 0.000 1.362 2.246) 2.627 2.310 ( 0.000 1.733 -1.495) 2.289 2.765 ( 0.000 13.481 0.429) 13.487 2.785 ( 0.000 12.521 -0.415) 12.528 3.151 ( -0.000 4.402 0.558) 4.437 3.177 ( -0.000 5.278 -0.595) 5.311 3.780 ( 0.000 1.238 2.840) 3.098 3.868 ( 0.000 -2.887 0.910) 3.027 3.903 ( 0.000 -1.867 -1.584) 2.448 3.923 ( 0.000 -0.226 -2.268) 2.279 3.965 ( -0.000 -9.074 0.691) 9.100 3.997 ( -0.000 -8.532 -0.690) 8.560 5.517 ( -0.000 2.929 1.799) 3.437 5.534 ( 0.000 1.421 1.910) 2.380 5.618 ( 0.000 3.225 -1.656) 3.625 5.651 ( 0.000 0.360 -2.239) 2.268 5.830 ( -0.000 -0.677 0.196) 0.705 5.835 ( 0.000 1.587 -0.034) 1.587 5.946 ( -0.000 -0.436 0.026) 0.437 5.950 ( 0.000 2.111 -0.129) 2.115 6.218 ( 0.000 -4.962 0.633) 5.002 6.248 ( 0.000 -4.800 -0.651) 4.844 7.678 ( 0.000 -2.001 0.517) 2.067 7.702 ( 0.000 -1.956 -0.498) 2.018 7.954 ( -0.000 1.884 0.615) 1.982 7.972 ( 0.000 0.363 0.018) 0.363 8.039 ( 0.000 2.102 0.158) 2.108 8.061 ( 0.000 0.090 -0.673) 0.679 10.753 ( 0.000 0.135 0.736) 0.748 10.787 ( 0.000 0.109 -0.718) 0.726 12.303 ( 0.000 3.097 1.237) 3.335 12.327 ( 0.000 0.927 0.422) 1.018 12.454 ( 0.000 1.595 1.451) 2.156 12.506 ( 0.000 1.718 0.061) 1.719 12.509 ( -0.000 1.118 -1.252) 1.679 12.564 ( -0.000 -1.412 -1.831) 2.312 ======================= Grid point 125 (30/45) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.978 ( 0.000 0.000 1.430) 1.430 1.060 ( 0.000 0.000 -2.277) 2.277 1.295 ( 0.000 0.000 2.114) 2.114 1.321 ( 0.000 0.000 0.802) 0.802 1.321 ( 0.000 0.000 0.802) 0.802 1.369 ( 0.000 0.000 -1.259) 1.259 1.450 ( 0.000 0.000 -2.264) 2.264 1.450 ( 0.000 0.000 -2.264) 2.264 1.620 ( -0.000 -0.000 1.430) 1.430 1.620 ( 0.000 0.000 1.430) 1.430 1.632 ( 0.000 0.000 0.308) 0.308 1.640 ( 0.000 0.000 -0.135) 0.135 1.646 ( -0.000 -0.000 0.279) 0.279 1.646 ( 0.000 0.000 0.279) 0.279 1.651 ( 0.000 0.000 2.503) 2.503 1.790 ( 0.000 0.000 -3.535) 3.535 2.120 ( 0.000 0.000 -0.210) 0.210 2.120 ( 0.000 0.000 -0.210) 0.210 2.238 ( 0.000 0.000 2.478) 2.478 2.328 ( 0.000 0.000 -1.533) 1.533 2.894 ( 0.000 0.000 0.198) 0.198 2.903 ( 0.000 0.000 -0.198) 0.198 3.246 ( 0.000 0.000 0.719) 0.719 3.281 ( 0.000 0.000 -0.757) 0.757 3.797 ( 0.000 0.000 2.796) 2.796 3.833 ( 0.000 0.000 0.905) 0.905 3.833 ( 0.000 0.000 0.905) 0.905 3.878 ( 0.000 0.000 -0.944) 0.944 3.878 ( 0.000 0.000 -0.944) 0.944 3.928 ( 0.000 0.000 -2.788) 2.788 5.551 ( 0.000 0.000 1.923) 1.923 5.551 ( 0.000 0.000 1.923) 1.923 5.656 ( 0.000 0.000 -1.976) 1.976 5.656 ( 0.000 0.000 -1.976) 1.976 5.821 ( 0.000 0.000 0.501) 0.501 5.849 ( 0.000 0.000 -0.770) 0.770 5.942 ( 0.000 0.000 0.811) 0.811 5.972 ( 0.000 0.000 -0.539) 0.539 6.164 ( 0.000 0.000 0.676) 0.676 6.196 ( 0.000 0.000 -0.697) 0.697 7.656 ( 0.000 0.000 0.536) 0.536 7.680 ( 0.000 0.000 -0.514) 0.514 7.974 ( 0.000 0.000 0.372) 0.372 7.974 ( 0.000 0.000 0.372) 0.372 8.062 ( 0.000 0.000 -0.323) 0.323 8.062 ( 0.000 0.000 -0.323) 0.323 10.755 ( 0.000 0.000 0.724) 0.724 10.788 ( 0.000 0.000 -0.702) 0.702 12.337 ( 0.000 0.000 0.872) 0.872 12.337 ( 0.000 0.000 0.872) 0.872 12.471 ( 0.000 0.000 1.573) 1.573 12.526 ( 0.000 0.000 -0.842) 0.842 12.526 ( 0.000 0.000 -0.842) 0.842 12.545 ( 0.000 0.000 -1.548) 1.548 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.509 ( 0.000 0.000 -0.000) 0.000 0.509 ( 0.000 -0.000 -0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 -0.000 0.000) 0.000 1.056 ( 0.000 0.000 -25.308) 25.308 1.056 ( -0.000 -0.000 25.308) 25.308 1.329 ( -0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.615 ( -0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.724 ( -0.000 0.000 0.000) 0.000 1.764 ( -0.000 -0.000 -0.018) 0.018 1.764 ( 0.000 0.000 0.018) 0.018 1.801 ( -0.000 -0.000 -0.015) 0.015 1.801 ( -0.000 -0.000 0.015) 0.015 2.029 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 -0.443) 0.443 2.072 ( 0.000 0.000 0.443) 0.443 2.101 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 -5.483) 5.483 2.485 ( 0.000 0.000 5.483) 5.483 3.993 ( 0.000 0.000 -2.299) 2.299 3.993 ( 0.000 0.000 2.299) 2.299 4.394 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.417 ( -0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 -0.040) 0.040 5.471 ( -0.000 -0.000 0.040) 0.040 6.091 ( 0.000 0.000 -0.472) 0.472 6.091 ( 0.000 0.000 0.472) 0.472 6.820 ( 0.000 -0.000 -0.200) 0.200 6.820 ( 0.000 0.000 0.200) 0.200 7.614 ( 0.000 0.000 0.000) 0.000 7.614 ( -0.000 0.000 0.000) 0.000 7.644 ( 0.000 0.000 0.000) 0.000 7.644 ( -0.000 0.000 0.000) 0.000 8.131 ( 0.000 0.000 -0.124) 0.124 8.131 ( 0.000 0.000 0.124) 0.124 10.768 ( 0.000 0.000 -0.309) 0.309 10.768 ( -0.000 0.000 0.309) 0.309 12.023 ( 0.000 0.000 0.000) 0.000 12.023 ( 0.000 0.000 0.000) 0.000 12.224 ( -0.000 0.000 0.000) 0.000 12.224 ( 0.000 0.000 0.000) 0.000 12.799 ( 0.000 0.000 -0.713) 0.713 12.799 ( 0.000 -0.000 0.713) 0.713 ======================= Grid point 164 (32/45) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 0.683 ( 11.825 0.000 -7.649) 14.083 0.683 ( 11.825 0.000 7.649) 14.083 0.791 ( 8.767 0.000 -8.182) 11.992 0.791 ( 8.767 0.000 8.182) 11.992 1.157 ( 9.643 0.000 -14.933) 17.776 1.157 ( 9.643 0.000 14.933) 17.776 1.372 ( 3.781 0.000 -1.192) 3.964 1.372 ( 3.781 0.000 1.192) 3.964 1.639 ( 1.610 0.000 -0.758) 1.779 1.639 ( 1.610 0.000 0.758) 1.779 1.726 ( -0.299 0.000 -0.193) 0.356 1.726 ( -0.299 0.000 0.193) 0.356 1.760 ( -0.418 0.000 -0.089) 0.427 1.760 ( -0.418 0.000 0.089) 0.427 1.791 ( -0.637 0.000 -0.033) 0.638 1.791 ( -0.637 0.000 0.033) 0.638 2.006 ( -2.187 0.000 -0.570) 2.260 2.006 ( -2.187 0.000 0.570) 2.260 2.084 ( -0.058 0.000 -2.327) 2.327 2.084 ( -0.058 0.000 2.327) 2.327 2.200 ( 10.726 0.000 -2.905) 11.112 2.200 ( 10.726 0.000 2.905) 11.112 2.376 ( -8.538 0.000 -2.739) 8.967 2.376 ( -8.538 0.000 2.739) 8.967 3.864 ( -7.325 0.000 -2.433) 7.718 3.864 ( -7.325 0.000 2.433) 7.718 4.399 ( -1.753 0.000 -0.000) 1.753 4.399 ( -1.753 0.000 0.000) 1.753 4.417 ( -0.152 0.000 -0.736) 0.752 4.417 ( -0.152 0.000 0.736) 0.752 5.298 ( 0.122 0.000 -1.043) 1.050 5.298 ( 0.122 0.000 1.043) 1.050 5.449 ( 2.073 0.000 -2.633) 3.351 5.449 ( 2.073 0.000 2.633) 3.351 5.521 ( 3.624 0.000 -1.440) 3.900 5.521 ( 3.624 0.000 1.440) 3.900 6.061 ( -2.291 0.000 -0.836) 2.439 6.061 ( -2.291 0.000 0.836) 2.439 6.777 ( -3.582 0.000 -0.043) 3.582 6.777 ( -3.582 0.000 0.043) 3.582 7.666 ( 2.474 0.000 -1.145) 2.726 7.666 ( 2.474 0.000 1.145) 2.726 7.690 ( 4.872 0.000 -0.308) 4.882 7.690 ( 4.872 0.000 0.308) 4.882 8.110 ( -1.906 0.000 -0.225) 1.919 8.110 ( -1.906 0.000 0.225) 1.919 10.762 ( -0.398 0.000 -0.305) 0.501 10.762 ( -0.398 0.000 0.305) 0.501 12.058 ( 2.333 0.000 -0.923) 2.509 12.058 ( 2.333 0.000 0.923) 2.509 12.284 ( 4.727 0.000 -1.868) 5.083 12.284 ( 4.727 0.000 1.868) 5.083 12.728 ( -5.377 0.000 -0.422) 5.393 12.728 ( -5.377 0.000 0.422) 5.393 ======================= Grid point 166 (33/45) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 8.036 0.000 -2.035) 8.289 0.916 ( 8.036 0.000 2.035) 8.289 0.970 ( 10.704 0.000 -0.738) 10.729 0.970 ( 10.704 0.000 0.738) 10.729 1.340 ( 5.408 0.000 -0.584) 5.440 1.340 ( 5.408 0.000 0.584) 5.440 1.480 ( 4.080 0.000 -2.376) 4.722 1.480 ( 4.080 0.000 2.376) 4.722 1.668 ( 0.035 0.000 -0.110) 0.116 1.668 ( 0.035 0.000 0.110) 0.116 1.707 ( 0.881 0.000 -2.853) 2.986 1.707 ( 0.881 0.000 2.853) 2.986 1.740 ( -1.610 0.000 -0.358) 1.649 1.740 ( -1.610 0.000 0.358) 1.649 1.793 ( 0.719 0.000 -0.319) 0.786 1.793 ( 0.719 0.000 0.319) 0.786 1.957 ( -2.135 0.000 -1.380) 2.542 1.957 ( -2.135 0.000 1.380) 2.542 2.069 ( -1.273 0.000 -2.874) 3.144 2.069 ( -1.273 0.000 2.874) 3.144 2.201 ( -6.980 0.000 -0.199) 6.983 2.201 ( -6.980 0.000 0.199) 6.983 2.525 ( 18.931 0.000 -1.993) 19.036 2.525 ( 18.931 0.000 1.993) 19.036 3.766 ( -2.188 0.000 -3.987) 4.548 3.766 ( -2.188 0.000 3.987) 4.548 4.333 ( -4.930 0.000 -1.217) 5.078 4.333 ( -4.930 0.000 1.217) 5.078 4.375 ( -2.863 0.000 -0.000) 2.863 4.375 ( -2.863 0.000 0.000) 2.863 5.316 ( 1.550 0.000 -2.074) 2.590 5.316 ( 1.550 0.000 2.074) 2.590 5.512 ( 3.589 0.000 -3.576) 5.066 5.512 ( 3.589 0.000 3.576) 5.066 5.595 ( 2.969 0.000 -1.602) 3.374 5.595 ( 2.969 0.000 1.602) 3.374 6.011 ( -2.243 0.000 -1.743) 2.841 6.011 ( -2.243 0.000 1.743) 2.841 6.691 ( -4.158 0.000 -0.342) 4.172 6.691 ( -4.158 0.000 0.342) 4.172 7.720 ( 2.535 0.000 -1.044) 2.741 7.720 ( 2.535 0.000 1.044) 2.741 7.788 ( 3.987 0.000 -0.939) 4.096 7.788 ( 3.987 0.000 0.939) 4.096 8.057 ( -2.950 0.000 -0.543) 3.000 8.057 ( -2.950 0.000 0.543) 3.000 10.755 ( -0.206 0.000 -0.490) 0.531 10.755 ( -0.206 0.000 0.490) 0.531 12.103 ( 1.934 0.000 -2.901) 3.487 12.103 ( 1.934 0.000 2.901) 3.487 12.374 ( 3.083 0.000 -0.920) 3.218 12.374 ( 3.083 0.000 0.920) 3.218 12.622 ( -3.979 0.000 -1.423) 4.226 12.622 ( -3.979 0.000 1.423) 4.226 ======================= Grid point 168 (34/45) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.065 ( 7.125 0.000 -2.753) 7.638 1.065 ( 7.125 0.000 2.753) 7.638 1.194 ( 8.172 0.000 -4.226) 9.200 1.194 ( 8.172 0.000 4.226) 9.200 1.424 ( 3.293 0.000 -2.774) 4.306 1.424 ( 3.293 0.000 2.774) 4.306 1.467 ( -2.873 0.000 -2.547) 3.839 1.467 ( -2.873 0.000 2.547) 3.839 1.629 ( -2.247 0.000 -0.082) 2.248 1.629 ( -2.247 0.000 0.082) 2.248 1.668 ( -4.686 0.000 -0.976) 4.786 1.668 ( -4.686 0.000 0.976) 4.786 1.781 ( 1.293 0.000 -0.064) 1.295 1.781 ( 1.293 0.000 0.064) 1.295 1.831 ( 3.725 0.000 -3.002) 4.784 1.831 ( 3.725 0.000 3.002) 4.784 1.922 ( -1.211 0.000 -3.186) 3.408 1.922 ( -1.211 0.000 3.186) 3.408 2.036 ( -1.550 0.000 -0.837) 1.761 2.036 ( -1.550 0.000 0.837) 1.761 2.102 ( -2.465 0.000 -1.314) 2.793 2.102 ( -2.465 0.000 1.314) 2.793 2.925 ( 16.812 0.000 -0.542) 16.821 2.925 ( 16.812 0.000 0.542) 16.821 3.748 ( -0.028 0.000 -3.832) 3.832 3.748 ( -0.028 0.000 3.832) 3.832 4.195 ( -7.260 0.000 -1.830) 7.487 4.195 ( -7.260 0.000 1.830) 7.487 4.323 ( -1.878 0.000 -0.568) 1.962 4.323 ( -1.878 0.000 0.568) 1.962 5.354 ( 1.700 0.000 -2.123) 2.720 5.354 ( 1.700 0.000 2.123) 2.720 5.585 ( 2.948 0.000 -3.650) 4.692 5.585 ( 2.948 0.000 3.650) 4.692 5.637 ( 1.052 0.000 -1.356) 1.716 5.637 ( 1.052 0.000 1.356) 1.716 5.971 ( -1.447 0.000 -2.143) 2.586 5.971 ( -1.447 0.000 2.143) 2.586 6.617 ( -2.568 0.000 -0.725) 2.668 6.617 ( -2.568 0.000 0.725) 2.668 7.769 ( 1.955 0.000 -0.839) 2.127 7.769 ( 1.955 0.000 0.839) 2.127 7.853 ( 2.103 0.000 -1.717) 2.715 7.853 ( 2.103 0.000 1.717) 2.715 7.995 ( -2.661 0.000 -0.865) 2.798 7.995 ( -2.661 0.000 0.865) 2.798 10.753 ( -0.030 0.000 -0.648) 0.649 10.753 ( -0.030 0.000 0.648) 0.649 12.138 ( 1.269 0.000 -3.748) 3.957 12.138 ( 1.269 0.000 3.748) 3.957 12.406 ( 0.267 0.000 -2.577) 2.591 12.406 ( 0.267 0.000 2.577) 2.591 12.571 ( -1.041 0.000 -5.593) 5.690 12.571 ( -1.041 0.000 5.593) 5.690 ======================= Grid point 170 (35/45) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.000 0.000 -5.069) 5.069 1.194 ( -0.000 0.000 5.069) 5.069 1.229 ( 0.000 0.000 -6.879) 6.879 1.229 ( 0.000 0.000 6.879) 6.879 1.438 ( 0.000 0.000 -4.028) 4.028 1.438 ( 0.000 0.000 4.028) 4.028 1.522 ( -0.000 0.000 -2.760) 2.760 1.522 ( 0.000 0.000 2.760) 2.760 1.552 ( 0.000 0.000 -3.973) 3.973 1.552 ( -0.000 0.000 3.973) 3.973 1.600 ( -0.000 0.000 -0.533) 0.533 1.600 ( 0.000 0.000 0.533) 0.533 1.789 ( 0.000 0.000 -1.638) 1.638 1.789 ( 0.000 0.000 1.638) 1.638 1.880 ( 0.000 0.000 -3.850) 3.850 1.880 ( -0.000 0.000 3.850) 3.850 1.908 ( 0.000 0.000 -4.198) 4.198 1.908 ( 0.000 0.000 4.198) 4.198 2.018 ( 0.000 0.000 -1.262) 1.262 2.018 ( 0.000 0.000 1.262) 1.262 2.079 ( 0.000 0.000 -3.220) 3.220 2.079 ( 0.000 0.000 3.220) 3.220 3.128 ( 0.000 0.000 -0.001) 0.001 3.128 ( 0.000 0.000 0.001) 0.001 3.750 ( 0.000 0.000 -3.788) 3.788 3.750 ( 0.000 0.000 3.788) 3.788 4.098 ( 0.000 0.000 -2.088) 2.088 4.098 ( 0.000 0.000 2.088) 2.088 4.302 ( 0.000 0.000 -0.651) 0.651 4.302 ( 0.000 0.000 0.651) 0.651 5.374 ( 0.000 0.000 -1.966) 1.966 5.374 ( 0.000 0.000 1.966) 1.966 5.620 ( 0.000 0.000 -4.021) 4.021 5.620 ( 0.000 0.000 4.021) 4.021 5.645 ( 0.000 0.000 -1.740) 1.740 5.645 ( 0.000 0.000 1.740) 1.740 5.955 ( 0.000 0.000 -2.180) 2.180 5.955 ( 0.000 0.000 2.180) 2.180 6.589 ( 0.000 0.000 -0.854) 0.854 6.589 ( 0.000 0.000 0.854) 0.854 7.792 ( 0.000 0.000 -0.714) 0.714 7.792 ( 0.000 0.000 0.714) 0.714 7.876 ( 0.000 0.000 -1.830) 1.830 7.876 ( 0.000 0.000 1.830) 1.830 7.962 ( 0.000 0.000 -1.056) 1.056 7.962 ( 0.000 0.000 1.056) 1.056 10.753 ( 0.000 0.000 -0.723) 0.723 10.753 ( 0.000 0.000 0.723) 0.723 12.152 ( 0.000 0.000 -3.990) 3.990 12.152 ( 0.000 0.000 3.990) 3.990 12.405 ( 0.000 0.000 -3.635) 3.635 12.405 ( 0.000 0.000 3.635) 3.635 12.563 ( 0.000 0.000 -6.536) 6.536 12.563 ( 0.000 0.000 6.536) 6.536 ======================= Grid point 182 (36/45) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 9.518 9.518 -0.000) 13.460 0.804 ( 6.282 6.282 0.000) 8.885 0.854 ( 5.380 5.380 0.000) 7.608 0.892 ( 7.933 7.933 0.000) 11.219 1.209 ( 8.431 8.431 -0.000) 11.923 1.318 ( -0.451 -0.451 0.000) 0.638 1.346 ( 12.227 12.227 0.000) 17.292 1.477 ( 5.473 5.473 0.000) 7.740 1.585 ( -1.611 -1.611 0.000) 2.278 1.700 ( -1.299 -1.299 0.000) 1.837 1.702 ( 1.801 1.801 -0.000) 2.547 1.729 ( -1.913 -1.913 0.000) 2.705 1.753 ( 0.928 0.928 0.000) 1.313 1.757 ( -1.564 -1.564 0.000) 2.211 1.763 ( -0.649 -0.649 -0.000) 0.918 1.821 ( 1.737 1.737 0.000) 2.456 1.964 ( -1.933 -1.933 0.000) 2.734 2.069 ( -0.859 -0.859 0.000) 1.215 2.097 ( 3.579 3.579 0.000) 5.061 2.161 ( 3.103 3.103 0.000) 4.388 2.195 ( 4.127 4.127 -0.000) 5.836 2.251 ( 6.292 6.292 0.000) 8.899 2.291 ( -5.206 -5.206 0.000) 7.363 2.316 ( -5.205 -5.205 0.000) 7.361 3.766 ( -3.292 -3.292 0.000) 4.655 3.881 ( -2.612 -2.612 0.000) 3.694 4.335 ( -2.751 -2.751 0.000) 3.891 4.361 ( -2.673 -2.673 0.000) 3.781 4.393 ( -1.486 -1.486 0.000) 2.101 4.452 ( -1.263 -1.263 0.000) 1.787 5.295 ( 0.968 0.968 0.000) 1.369 5.336 ( 1.634 1.634 0.000) 2.311 5.448 ( 0.910 0.910 0.000) 1.286 5.459 ( 1.242 1.242 0.000) 1.757 5.554 ( 3.425 3.425 0.000) 4.843 5.587 ( 4.060 4.060 0.000) 5.742 6.038 ( -1.775 -1.775 0.000) 2.510 6.040 ( -1.751 -1.751 -0.000) 2.477 6.727 ( -4.127 -4.127 0.000) 5.837 6.730 ( -4.007 -4.007 0.000) 5.667 7.663 ( 1.966 1.966 0.000) 2.780 7.687 ( 1.701 1.701 0.000) 2.405 7.717 ( 3.021 3.021 -0.000) 4.273 7.797 ( 5.157 5.157 0.000) 7.292 8.088 ( -1.898 -1.898 -0.000) 2.684 8.091 ( -1.704 -1.704 0.000) 2.411 10.753 ( -0.359 -0.359 0.000) 0.508 10.767 ( 0.063 0.063 0.000) 0.090 12.065 ( 1.929 1.929 0.000) 2.728 12.133 ( 3.466 3.466 0.000) 4.902 12.261 ( 1.687 1.687 0.000) 2.386 12.356 ( 3.321 3.321 0.000) 4.696 12.642 ( -4.701 -4.701 0.000) 6.648 12.718 ( -3.024 -3.024 0.000) 4.277 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 5.988 3.009 -0.000) 6.701 0.986 ( 6.983 3.789 0.000) 7.945 1.004 ( 9.225 4.668 0.000) 10.339 1.071 ( 9.195 4.368 0.000) 10.180 1.326 ( 1.249 -1.884 0.000) 2.261 1.391 ( 6.449 5.564 0.000) 8.517 1.534 ( -1.430 0.273 0.000) 1.456 1.552 ( 2.823 6.151 0.000) 6.767 1.605 ( 1.203 0.203 0.000) 1.220 1.665 ( -2.656 -2.048 0.000) 3.354 1.685 ( -1.921 -2.876 -0.000) 3.458 1.722 ( 1.213 0.780 -0.000) 1.442 1.735 ( 2.403 1.873 0.000) 3.046 1.746 ( 1.088 -0.249 0.000) 1.116 1.788 ( 1.745 -0.227 0.000) 1.760 1.848 ( 0.532 4.775 0.000) 4.804 1.950 ( 0.685 1.154 0.000) 1.342 2.009 ( -3.839 -1.294 0.000) 4.051 2.109 ( -5.706 -3.188 0.000) 6.536 2.109 ( -1.944 8.754 -0.000) 8.968 2.169 ( -1.984 5.936 0.000) 6.259 2.227 ( -2.468 0.993 0.000) 2.660 2.509 ( 18.773 -0.786 0.000) 18.790 2.530 ( 18.259 0.144 0.000) 18.260 3.738 ( 0.217 0.058 0.000) 0.225 3.817 ( -2.457 1.709 0.000) 2.993 4.271 ( -4.244 -4.767 0.000) 6.382 4.286 ( -4.652 -3.491 0.000) 5.816 4.341 ( -3.083 -1.954 0.000) 3.650 4.382 ( -4.566 -1.982 0.000) 4.978 5.330 ( 2.185 2.271 0.000) 3.151 5.365 ( 1.279 3.049 0.000) 3.306 5.491 ( 2.931 -0.554 -0.000) 2.983 5.510 ( 3.192 -0.279 0.000) 3.204 5.630 ( 3.319 3.714 0.000) 4.981 5.667 ( 3.110 4.401 0.000) 5.389 5.997 ( -1.926 -1.136 0.000) 2.236 5.998 ( -1.991 -1.132 -0.000) 2.291 6.629 ( -4.596 -5.103 0.000) 6.868 6.634 ( -4.612 -4.945 -0.000) 6.762 7.720 ( 2.897 0.375 0.000) 2.921 7.732 ( 2.281 0.665 -0.000) 2.375 7.790 ( 3.422 2.226 0.000) 4.082 7.873 ( 1.979 4.749 0.000) 5.145 8.041 ( -2.243 -1.507 0.000) 2.702 8.046 ( -2.418 -0.990 0.000) 2.613 10.749 ( -0.048 -0.127 0.000) 0.135 10.766 ( -0.079 0.500 0.000) 0.506 12.115 ( 2.519 2.109 0.000) 3.285 12.169 ( 0.827 4.446 0.000) 4.522 12.343 ( 4.349 -0.915 0.000) 4.444 12.410 ( 1.604 1.556 0.000) 2.235 12.560 ( -2.718 -3.013 0.000) 4.057 12.639 ( -3.677 -0.828 0.000) 3.769 ======================= Grid point 186 (38/45) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 6.812 2.533 -0.000) 7.268 1.136 ( 7.129 3.914 0.000) 8.133 1.180 ( 6.593 0.280 0.000) 6.599 1.263 ( 8.330 -0.257 0.000) 8.334 1.361 ( 1.922 -3.121 0.000) 3.665 1.459 ( -5.766 1.159 0.000) 5.881 1.489 ( 3.253 3.240 0.000) 4.591 1.516 ( -3.338 1.560 -0.000) 3.684 1.558 ( -3.023 -3.819 0.000) 4.871 1.589 ( -3.728 -2.483 0.000) 4.480 1.634 ( -2.108 -1.311 0.000) 2.482 1.712 ( -1.919 -0.817 0.000) 2.085 1.780 ( 1.018 -0.326 0.000) 1.069 1.834 ( -1.604 4.649 0.000) 4.918 1.846 ( 3.510 1.802 0.000) 3.946 1.857 ( 3.611 3.071 -0.000) 4.741 1.948 ( -1.146 -2.229 0.000) 2.506 1.965 ( 0.272 4.406 -0.000) 4.415 2.006 ( -2.691 -2.843 -0.000) 3.914 2.055 ( -2.692 10.061 0.000) 10.415 2.154 ( 0.216 7.304 0.000) 7.307 2.194 ( -1.148 4.280 0.000) 4.431 2.913 ( 17.178 -0.770 0.000) 17.195 2.923 ( 16.695 -0.342 0.000) 16.698 3.755 ( 1.021 1.454 0.000) 1.776 3.785 ( -0.780 2.201 -0.000) 2.335 4.146 ( -6.804 -3.949 -0.000) 7.867 4.156 ( -7.167 -3.503 0.000) 7.977 4.285 ( -1.914 -3.167 0.000) 3.700 4.298 ( -2.840 -2.989 -0.000) 4.123 5.377 ( 2.007 2.597 0.000) 3.282 5.392 ( 1.142 2.882 0.000) 3.100 5.555 ( 2.741 -0.914 -0.000) 2.889 5.573 ( 2.241 -0.874 0.000) 2.405 5.685 ( 1.951 4.112 0.000) 4.551 5.711 ( 1.070 4.472 0.000) 4.598 5.962 ( -1.309 -0.771 -0.000) 1.519 5.962 ( -1.317 -0.734 0.000) 1.508 6.549 ( -2.740 -5.798 0.000) 6.413 6.552 ( -2.866 -5.682 -0.000) 6.364 7.778 ( 2.675 -0.226 0.000) 2.684 7.779 ( 2.227 -0.417 -0.000) 2.266 7.839 ( 0.804 0.934 0.000) 1.232 7.879 ( -1.297 2.476 0.000) 2.796 8.003 ( -1.261 0.680 0.000) 1.433 8.006 ( -0.906 0.674 -0.000) 1.129 10.751 ( 0.233 0.103 0.000) 0.255 10.763 ( -0.224 0.565 0.000) 0.607 12.162 ( 1.741 2.540 0.000) 3.079 12.184 ( 0.504 3.535 -0.000) 3.571 12.403 ( 1.287 0.265 0.000) 1.314 12.423 ( -0.129 1.041 -0.000) 1.049 12.535 ( 0.277 -1.838 0.000) 1.859 12.581 ( -1.782 -0.307 -0.000) 1.809 ======================= Grid point 188 (39/45) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.192 ( -1.092 1.669 -3.858) 4.344 1.192 ( 1.092 1.669 3.858) 4.344 1.312 ( -4.478 2.924 -2.630) 5.960 1.312 ( 4.478 2.924 2.630) 5.960 1.386 ( -0.593 -4.044 -1.786) 4.460 1.386 ( 0.593 -4.044 1.786) 4.460 1.482 ( -1.360 -1.843 -0.072) 2.291 1.482 ( 1.360 -1.843 0.072) 2.291 1.539 ( -0.113 -1.893 -1.165) 2.226 1.539 ( 0.113 -1.893 1.165) 2.226 1.648 ( -1.434 2.155 -2.319) 3.475 1.648 ( 1.434 2.155 2.319) 3.475 1.794 ( -0.188 0.910 -2.438) 2.609 1.794 ( 0.188 0.910 2.438) 2.609 1.885 ( -0.019 -0.193 -2.303) 2.311 1.885 ( 0.019 -0.193 2.303) 2.311 1.960 ( -0.448 -1.463 -0.856) 1.753 1.960 ( 0.448 -1.463 0.856) 1.753 2.004 ( -0.479 9.817 -2.448) 10.129 2.004 ( 0.479 9.817 2.448) 10.129 2.170 ( -0.398 5.794 -0.874) 5.873 2.170 ( 0.398 5.794 0.874) 5.873 3.123 ( -0.171 -0.376 -0.062) 0.418 3.123 ( 0.171 -0.376 0.062) 0.418 3.773 ( -0.030 1.921 -3.989) 4.428 3.773 ( 0.030 1.921 3.989) 4.428 4.055 ( -0.012 -3.653 -1.745) 4.049 4.055 ( 0.012 -3.653 1.745) 4.049 4.266 ( -0.028 -3.454 -0.606) 3.506 4.266 ( 0.028 -3.454 0.606) 3.506 5.403 ( -0.013 2.633 -1.956) 3.280 5.403 ( 0.013 2.633 1.956) 3.280 5.592 ( -0.023 -0.912 -3.756) 3.865 5.592 ( 0.023 -0.912 3.756) 3.865 5.714 ( -0.086 4.316 -1.945) 4.735 5.714 ( 0.086 4.316 1.945) 4.735 5.947 ( -0.000 -0.615 -2.172) 2.257 5.947 ( 0.000 -0.615 2.172) 2.257 6.520 ( -0.002 -5.985 -0.811) 6.040 6.520 ( 0.002 -5.985 0.811) 6.040 7.822 ( -0.418 -2.889 -0.936) 3.065 7.822 ( 0.418 -2.889 0.936) 3.065 7.836 ( -1.179 2.781 -0.660) 3.092 7.836 ( 1.179 2.781 0.660) 3.092 7.995 ( -0.013 1.936 -1.700) 2.576 7.995 ( 0.013 1.936 1.700) 2.576 10.757 ( -0.046 0.357 -0.814) 0.890 10.757 ( 0.046 0.357 0.814) 0.890 12.185 ( -0.020 2.924 -3.628) 4.660 12.185 ( 0.020 2.924 3.628) 4.660 12.416 ( -0.015 0.971 -3.315) 3.454 12.416 ( 0.015 0.971 3.315) 3.454 12.553 ( -0.069 -0.812 -5.765) 5.823 12.553 ( 0.069 -0.812 5.765) 5.823 ======================= Grid point 202 (40/45) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 5.806 5.806 -0.000) 8.211 1.085 ( 3.093 3.093 0.000) 4.374 1.099 ( 6.550 6.550 0.000) 9.263 1.138 ( 2.830 2.830 0.000) 4.002 1.297 ( -0.443 -0.443 0.000) 0.627 1.466 ( -3.739 -3.739 0.000) 5.288 1.500 ( 3.876 3.876 0.000) 5.481 1.578 ( -3.144 -3.144 -0.000) 4.447 1.600 ( -3.873 -3.873 0.000) 5.477 1.620 ( -2.288 -2.288 0.000) 3.235 1.693 ( 1.061 1.061 0.000) 1.500 1.702 ( -1.109 -1.109 0.000) 1.568 1.706 ( -1.809 -1.809 -0.000) 2.558 1.819 ( 3.089 3.089 0.000) 4.368 1.841 ( 5.327 5.327 -0.000) 7.534 1.939 ( -3.827 -3.827 0.000) 5.412 1.947 ( 3.563 3.563 0.000) 5.039 1.990 ( -6.203 -6.203 -0.000) 8.772 2.030 ( 5.777 5.777 0.000) 8.170 2.241 ( 0.686 0.686 0.000) 0.971 2.356 ( 8.358 8.358 0.000) 11.821 2.386 ( 7.527 7.527 -0.000) 10.645 2.547 ( 9.812 9.812 0.000) 13.876 2.591 ( 9.663 9.663 0.000) 13.665 3.761 ( 1.757 1.757 0.000) 2.485 3.832 ( -0.059 -0.059 0.000) 0.084 4.172 ( -4.729 -4.729 0.000) 6.688 4.196 ( -4.977 -4.977 0.000) 7.039 4.272 ( -4.351 -4.351 0.000) 6.153 4.300 ( -5.301 -5.301 0.000) 7.496 5.394 ( 3.245 3.245 0.000) 4.588 5.429 ( 2.600 2.600 0.000) 3.678 5.498 ( 1.511 1.511 0.000) 2.137 5.525 ( 1.721 1.721 0.000) 2.434 5.712 ( 3.549 3.549 0.000) 5.020 5.754 ( 3.400 3.400 0.000) 4.809 5.969 ( -1.381 -1.381 0.000) 1.953 5.970 ( -1.340 -1.340 -0.000) 1.895 6.507 ( -5.817 -5.817 0.000) 8.227 6.513 ( -5.817 -5.817 -0.000) 8.227 7.732 ( 0.662 0.662 0.000) 0.936 7.743 ( 0.392 0.392 -0.000) 0.555 7.853 ( 2.973 2.973 -0.000) 4.205 7.959 ( 2.660 2.660 0.000) 3.762 8.001 ( -1.669 -1.669 0.000) 2.360 8.023 ( -0.913 -0.913 0.000) 1.291 10.750 ( 0.187 0.187 0.000) 0.265 10.774 ( 0.192 0.192 0.000) 0.271 12.174 ( 3.019 3.019 0.000) 4.269 12.249 ( 2.079 2.079 0.000) 2.940 12.357 ( 2.708 2.708 0.000) 3.830 12.437 ( 0.931 0.931 0.000) 1.316 12.511 ( -1.414 -1.414 0.000) 1.999 12.603 ( -2.043 -2.043 0.000) 2.889 ======================= Grid point 204 (41/45) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 2.735 -3.019 0.000) 4.074 1.151 ( 4.890 4.242 0.000) 6.473 1.207 ( 3.928 -2.790 0.000) 4.818 1.246 ( 6.813 6.319 0.000) 9.292 1.308 ( 1.352 -1.663 0.000) 2.144 1.406 ( -1.603 -3.838 0.000) 4.159 1.493 ( -4.193 -3.191 0.000) 5.270 1.504 ( -4.382 -2.773 0.000) 5.186 1.554 ( -3.551 -1.164 0.000) 3.737 1.573 ( 1.481 2.440 0.000) 2.854 1.609 ( -3.480 0.592 0.000) 3.530 1.673 ( -1.363 -1.968 0.000) 2.394 1.736 ( 0.746 -3.334 0.000) 3.416 1.854 ( -1.037 -1.442 0.000) 1.777 1.860 ( -3.906 -3.519 0.000) 5.258 1.876 ( -1.460 -2.972 -0.000) 3.312 1.953 ( 4.151 5.194 0.000) 6.649 2.006 ( 1.626 3.740 0.000) 4.078 2.139 ( 4.261 6.577 0.000) 7.836 2.241 ( -0.682 3.053 0.000) 3.129 2.407 ( -0.150 18.072 0.000) 18.073 2.414 ( -0.658 17.645 -0.000) 17.657 2.903 ( 17.244 0.380 0.000) 17.248 2.922 ( 16.267 0.755 0.000) 16.285 3.797 ( 1.414 2.200 0.000) 2.616 3.826 ( -0.350 1.469 -0.000) 1.510 4.054 ( -6.398 -4.316 0.000) 7.718 4.068 ( -7.082 -4.468 0.000) 8.374 4.186 ( -3.016 -6.257 0.000) 6.946 4.196 ( -3.675 -6.595 -0.000) 7.550 5.452 ( 2.082 4.012 0.000) 4.520 5.466 ( 1.105 3.848 0.000) 4.004 5.550 ( 2.701 0.412 0.000) 2.732 5.570 ( 1.943 0.571 0.000) 2.025 5.770 ( 1.956 3.393 0.000) 3.917 5.800 ( 0.945 3.416 0.000) 3.544 5.944 ( -0.852 -0.676 0.000) 1.088 5.947 ( -0.843 -0.530 -0.000) 0.996 6.405 ( -3.444 -7.028 0.000) 7.827 6.410 ( -3.617 -7.008 -0.000) 7.887 7.743 ( 0.336 -2.160 0.000) 2.186 7.748 ( 0.047 -2.047 -0.000) 2.048 7.897 ( 1.161 3.217 0.000) 3.420 7.945 ( -1.836 2.808 0.000) 3.355 8.017 ( 0.781 0.557 -1.415) 1.709 8.017 ( 0.829 0.546 1.415) 1.728 10.756 ( 0.394 0.324 0.000) 0.510 10.774 ( -0.246 0.329 0.000) 0.411 12.230 ( 2.117 3.502 0.000) 4.092 12.266 ( 0.139 3.652 0.000) 3.655 12.421 ( 2.224 1.577 0.000) 2.726 12.448 ( 0.125 1.167 -0.000) 1.174 12.505 ( 0.863 -0.909 0.000) 1.253 12.566 ( -1.440 -0.897 -0.000) 1.697 ======================= Grid point 206 (42/45) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.313 -5.158 -0.742) 5.220 1.190 ( 0.313 -5.158 0.742) 5.220 1.292 ( -2.612 1.943 -0.022) 3.255 1.292 ( 2.612 1.943 0.022) 3.255 1.387 ( -2.402 0.852 -1.244) 2.836 1.387 ( 2.402 0.852 1.244) 2.836 1.428 ( -0.056 -2.749 -1.910) 3.348 1.428 ( 0.056 -2.749 1.910) 3.348 1.515 ( -0.655 -0.093 -0.782) 1.025 1.515 ( 0.655 -0.093 0.782) 1.025 1.641 ( -0.594 -1.309 -2.131) 2.571 1.641 ( 0.594 -1.309 2.131) 2.571 1.763 ( -0.582 -3.145 -4.316) 5.372 1.763 ( 0.582 -3.145 4.316) 5.372 1.864 ( -0.004 -2.468 -1.589) 2.935 1.864 ( 0.004 -2.468 1.589) 2.935 2.011 ( -0.514 4.439 -0.820) 4.543 2.011 ( 0.514 4.439 0.820) 4.543 2.209 ( -0.796 5.108 -2.160) 5.602 2.209 ( 0.796 5.108 2.160) 5.602 2.404 ( -0.004 18.544 -1.466) 18.601 2.404 ( 0.004 18.544 1.466) 18.601 3.119 ( -0.160 0.316 -0.311) 0.471 3.119 ( 0.160 0.316 0.311) 0.471 3.817 ( -0.022 1.947 -4.252) 4.676 3.817 ( 0.022 1.947 4.252) 4.676 3.966 ( -0.018 -4.320 -1.281) 4.506 3.966 ( 0.018 -4.320 1.281) 4.506 4.156 ( -0.019 -6.992 -0.637) 7.021 4.156 ( 0.019 -6.992 0.637) 7.021 5.477 ( -0.009 4.004 -1.941) 4.450 5.477 ( 0.009 4.004 1.941) 4.450 5.587 ( -0.027 0.416 -3.337) 3.363 5.587 ( 0.027 0.416 3.337) 3.363 5.799 ( -0.158 3.160 -1.438) 3.475 5.799 ( 0.158 3.160 1.438) 3.475 5.936 ( -0.002 -0.147 -1.683) 1.690 5.936 ( 0.002 -0.147 1.683) 1.690 6.370 ( -0.006 -7.483 -0.813) 7.527 6.370 ( 0.006 -7.483 0.813) 7.527 7.747 ( -0.003 -3.324 -0.760) 3.410 7.747 ( 0.003 -3.324 0.760) 3.410 7.915 ( -0.241 3.487 -1.185) 3.690 7.915 ( 0.241 3.487 1.185) 3.690 8.027 ( -0.009 1.088 -1.763) 2.072 8.027 ( 0.009 1.088 1.763) 2.072 10.765 ( -0.076 0.351 -0.972) 1.036 10.765 ( 0.076 0.351 0.972) 1.036 12.260 ( -0.082 3.720 -2.472) 4.467 12.260 ( 0.082 3.720 2.472) 4.467 12.444 ( -0.023 1.667 -2.444) 2.959 12.444 ( 0.023 1.667 2.444) 2.959 12.536 ( -0.206 -0.709 -3.945) 4.013 12.536 ( 0.206 -0.709 3.945) 4.013 ======================= Grid point 222 (43/45) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -2.161 -2.161 -0.000) 3.057 1.114 ( -3.272 -3.272 0.000) 4.627 1.286 ( 5.720 5.720 0.000) 8.089 1.297 ( 0.672 0.672 0.000) 0.950 1.349 ( -1.143 -1.143 0.000) 1.616 1.390 ( 6.639 6.639 0.000) 9.389 1.418 ( -3.254 -3.254 0.000) 4.602 1.428 ( -3.795 -3.795 0.000) 5.366 1.512 ( -2.807 -2.807 0.000) 3.970 1.596 ( 0.919 0.919 0.000) 1.299 1.645 ( -0.766 -0.766 0.000) 1.083 1.652 ( -0.893 -0.893 0.000) 1.263 1.664 ( -0.627 -0.627 0.000) 0.887 1.767 ( -3.991 -3.991 0.000) 5.643 1.807 ( -2.716 -2.716 -0.000) 3.841 1.823 ( -1.959 -1.959 0.000) 2.771 2.048 ( 3.319 3.319 0.000) 4.694 2.072 ( 2.125 2.125 0.000) 3.006 2.232 ( 2.865 2.865 0.000) 4.052 2.276 ( 0.631 0.631 0.000) 0.892 2.718 ( 7.592 7.592 0.000) 10.737 2.726 ( 7.275 7.275 -0.000) 10.289 2.994 ( 10.161 10.161 0.000) 14.370 3.015 ( 9.444 9.444 0.000) 13.356 3.836 ( 1.308 1.308 0.000) 1.850 3.845 ( 0.442 0.442 -0.000) 0.626 3.968 ( -4.413 -4.413 0.000) 6.241 3.974 ( -4.956 -4.956 -0.000) 7.008 4.040 ( -6.185 -6.185 0.000) 8.746 4.042 ( -6.412 -6.412 -0.000) 9.067 5.526 ( 2.579 2.579 -0.000) 3.647 5.534 ( 2.123 2.123 0.000) 3.002 5.574 ( 1.878 1.878 0.000) 2.656 5.592 ( 1.303 1.303 0.000) 1.842 5.817 ( 1.195 1.195 0.000) 1.690 5.840 ( 0.388 0.388 0.000) 0.549 5.941 ( 0.329 0.329 0.000) 0.465 5.944 ( 0.214 0.214 -0.000) 0.303 6.280 ( -4.384 -4.384 0.000) 6.200 6.283 ( -4.503 -4.503 -0.000) 6.368 7.704 ( -1.382 -1.382 0.000) 1.955 7.708 ( -1.526 -1.526 -0.000) 2.158 7.948 ( 1.481 1.481 0.000) 2.094 7.973 ( 0.082 0.082 0.000) 0.116 8.034 ( 0.924 0.924 0.000) 1.306 8.036 ( 1.105 1.105 0.000) 1.563 10.763 ( 0.349 0.349 0.000) 0.493 10.776 ( -0.116 -0.116 0.000) 0.164 12.294 ( 2.354 2.354 0.000) 3.329 12.319 ( 1.261 1.261 0.000) 1.783 12.467 ( 2.162 2.162 0.000) 3.057 12.470 ( 0.876 0.876 -0.000) 1.239 12.497 ( 0.313 0.313 0.000) 0.443 12.548 ( -0.816 -0.816 -0.000) 1.154 ======================= Grid point 224 (44/45) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 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| 1.069 ( -0.088 -4.799 -2.331) 5.336 1.069 ( 0.088 -4.799 2.331) 5.336 1.333 ( -0.985 0.694 -1.276) 1.755 1.333 ( 0.985 0.694 1.276) 1.755 1.358 ( -1.650 -2.197 -0.078) 2.749 1.358 ( 1.650 -2.197 0.078) 2.749 1.421 ( -3.650 0.665 -0.162) 3.714 1.421 ( 3.650 0.665 0.162) 3.714 1.546 ( -4.714 3.448 -0.803) 5.895 1.546 ( 4.714 3.448 0.803) 5.895 1.628 ( -0.460 0.162 -0.631) 0.797 1.628 ( 0.460 0.162 0.631) 0.797 1.702 ( -0.505 -2.440 -2.904) 3.827 1.702 ( 0.505 -2.440 2.904) 3.827 1.788 ( -0.120 -4.446 -2.191) 4.958 1.788 ( 0.120 -4.446 2.191) 4.958 2.089 ( -0.278 2.666 -0.295) 2.696 2.089 ( 0.278 2.666 0.295) 2.696 2.272 ( -0.136 1.632 -2.522) 3.008 2.272 ( 0.136 1.632 2.522) 3.008 2.775 ( -0.015 12.998 -0.594) 13.012 2.775 ( 0.015 12.998 0.594) 13.012 3.164 ( -0.100 4.841 -0.794) 4.907 3.164 ( 0.100 4.841 0.794) 4.907 3.846 ( -0.001 0.818 -3.926) 4.011 3.846 ( 0.001 0.818 3.926) 4.011 3.890 ( -0.007 -2.586 -1.422) 2.952 3.890 ( 0.007 -2.586 1.422) 2.952 3.981 ( -0.001 -8.897 -0.953) 8.948 3.981 ( 0.001 -8.897 0.953) 8.948 5.554 ( -0.005 2.846 -1.287) 3.123 5.554 ( 0.005 2.846 1.287) 3.123 5.605 ( -0.042 1.159 -1.761) 2.108 5.605 ( 0.042 1.159 1.761) 2.108 5.833 ( -0.469 0.351 -0.100) 0.594 5.833 ( 0.469 0.351 0.100) 0.594 5.947 ( -0.018 0.916 -0.114) 0.924 5.947 ( 0.018 0.916 0.114) 0.924 6.233 ( -0.003 -4.883 -0.906) 4.966 6.233 ( 0.003 -4.883 0.906) 4.966 7.690 ( -0.004 -1.979 -0.717) 2.104 7.690 ( 0.004 -1.979 0.717) 2.104 7.967 ( -0.164 1.324 -0.545) 1.441 7.967 ( 0.164 1.324 0.545) 1.441 8.047 ( -0.007 0.887 -0.736) 1.153 8.047 ( 0.007 0.887 0.736) 1.153 10.770 ( -0.037 0.125 -1.021) 1.029 10.770 ( 0.037 0.125 1.021) 1.029 12.325 ( -0.130 2.162 -0.791) 2.305 12.325 ( 0.130 2.162 0.791) 2.305 12.482 ( -0.013 1.747 -1.453) 2.272 12.482 ( 0.013 1.747 1.453) 2.272 12.525 ( -0.369 -0.389 -1.967) 2.039 12.525 ( 0.369 -0.389 1.967) 2.039 ======================= Grid point 250 (45/45) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 0.000 0.000 -2.403) 2.403 1.015 ( 0.000 0.000 2.403) 2.403 1.333 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 -2.167) 2.167 1.336 ( 0.000 0.000 2.167) 2.167 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.633 ( -0.000 -0.000 0.000) 0.000 1.633 ( -0.000 -0.000 0.000) 0.000 1.637 ( -0.000 -0.000 -0.242) 0.242 1.637 ( 0.000 0.000 0.242) 0.242 1.651 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 -4.136) 4.136 1.715 ( 0.000 0.000 4.136) 4.136 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 -2.629) 2.629 2.288 ( 0.000 0.000 2.629) 2.629 2.898 ( 0.000 0.000 -0.280) 0.280 2.898 ( 0.000 0.000 0.280) 0.280 3.263 ( 0.000 0.000 -1.034) 1.034 3.263 ( 0.000 0.000 1.034) 1.034 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 -0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.862 ( -0.000 -0.000 -3.942) 3.942 3.862 ( -0.000 -0.000 3.942) 3.942 5.584 ( 0.000 0.000 -0.000) 0.000 5.584 ( 0.000 0.000 -0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 -0.831) 0.831 5.834 ( 0.000 0.000 0.831) 0.831 5.959 ( 0.000 0.000 -0.887) 0.887 5.959 ( 0.000 0.000 0.887) 0.887 6.180 ( 0.000 0.000 -0.970) 0.970 6.180 ( 0.000 0.000 0.970) 0.970 7.668 ( 0.000 0.000 -0.742) 0.742 7.668 ( 0.000 0.000 0.742) 0.742 7.979 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 10.771 ( 0.000 0.000 -1.007) 1.007 10.771 ( 0.000 0.000 1.007) 1.007 12.348 ( 0.000 0.000 0.000) 0.000 12.348 ( 0.000 0.000 0.000) 0.000 12.508 ( -0.000 -0.000 -2.207) 2.207 12.508 ( 0.000 0.000 2.207) 2.207 12.516 ( 0.000 0.000 0.000) 0.000 12.516 ( 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 75.866 75.866 45.408 -0.000 -0.000 0.000 3/13824 20.0 22.830 22.830 10.027 -0.000 -0.000 0.000 3/13824 30.0 14.730 14.730 5.771 -0.000 -0.000 0.000 3/13824 40.0 10.782 10.782 4.018 -0.000 -0.000 0.000 3/13824 50.0 8.309 8.309 3.034 -0.000 -0.000 0.000 3/13824 60.0 6.656 6.656 2.412 -0.000 -0.000 0.000 3/13824 70.0 5.506 5.506 1.991 -0.000 -0.000 0.000 3/13824 80.0 4.676 4.676 1.691 -0.000 -0.000 0.000 3/13824 90.0 4.056 4.056 1.469 -0.000 -0.000 0.000 3/13824 100.0 3.579 3.579 1.298 -0.000 -0.000 0.000 3/13824 110.0 3.202 3.202 1.163 -0.000 -0.000 0.000 3/13824 120.0 2.897 2.897 1.054 -0.000 -0.000 0.000 3/13824 130.0 2.646 2.646 0.964 -0.000 -0.000 0.000 3/13824 140.0 2.436 2.436 0.889 -0.000 -0.000 0.000 3/13824 150.0 2.257 2.257 0.825 -0.000 -0.000 0.000 3/13824 160.0 2.104 2.104 0.770 -0.000 -0.000 0.000 3/13824 170.0 1.970 1.970 0.722 -0.000 -0.000 0.000 3/13824 180.0 1.853 1.853 0.680 -0.000 -0.000 0.000 3/13824 190.0 1.749 1.749 0.643 -0.000 -0.000 0.000 3/13824 200.0 1.657 1.657 0.609 -0.000 -0.000 0.000 3/13824 210.0 1.574 1.574 0.580 -0.000 -0.000 0.000 3/13824 220.0 1.499 1.499 0.553 -0.000 -0.000 0.000 3/13824 230.0 1.431 1.431 0.528 -0.000 -0.000 0.000 3/13824 240.0 1.369 1.369 0.506 -0.000 -0.000 0.000 3/13824 250.0 1.313 1.313 0.485 -0.000 -0.000 0.000 3/13824 260.0 1.261 1.261 0.466 -0.000 -0.000 0.000 3/13824 270.0 1.213 1.213 0.449 -0.000 -0.000 0.000 3/13824 280.0 1.168 1.168 0.433 -0.000 -0.000 0.000 3/13824 290.0 1.127 1.127 0.418 -0.000 -0.000 0.000 3/13824 300.0 1.089 1.089 0.404 -0.000 -0.000 0.000 3/13824 310.0 1.053 1.053 0.391 -0.000 -0.000 0.000 3/13824 320.0 1.020 1.020 0.379 -0.000 -0.000 0.000 3/13824 330.0 0.988 0.988 0.367 -0.000 -0.000 0.000 3/13824 340.0 0.959 0.959 0.356 -0.000 -0.000 0.000 3/13824 350.0 0.931 0.931 0.346 -0.000 -0.000 0.000 3/13824 360.0 0.905 0.905 0.337 -0.000 -0.000 0.000 3/13824 370.0 0.880 0.880 0.328 -0.000 -0.000 0.000 3/13824 380.0 0.857 0.857 0.319 -0.000 -0.000 0.000 3/13824 390.0 0.834 0.834 0.311 -0.000 -0.000 0.000 3/13824 400.0 0.813 0.813 0.303 -0.000 -0.000 0.000 3/13824 410.0 0.793 0.793 0.296 -0.000 -0.000 0.000 3/13824 420.0 0.774 0.774 0.289 -0.000 -0.000 0.000 3/13824 430.0 0.756 0.756 0.282 -0.000 -0.000 0.000 3/13824 440.0 0.739 0.739 0.276 -0.000 -0.000 0.000 3/13824 450.0 0.723 0.723 0.270 -0.000 -0.000 0.000 3/13824 460.0 0.707 0.707 0.264 -0.000 -0.000 0.000 3/13824 470.0 0.692 0.692 0.258 -0.000 -0.000 0.000 3/13824 480.0 0.677 0.677 0.253 -0.000 -0.000 0.000 3/13824 490.0 0.663 0.663 0.248 -0.000 -0.000 0.000 3/13824 500.0 0.650 0.650 0.243 -0.000 -0.000 0.000 3/13824 510.0 0.637 0.637 0.238 -0.000 -0.000 0.000 3/13824 520.0 0.625 0.625 0.234 -0.000 -0.000 0.000 3/13824 530.0 0.613 0.613 0.230 -0.000 -0.000 0.000 3/13824 540.0 0.602 0.602 0.225 -0.000 -0.000 0.000 3/13824 550.0 0.591 0.591 0.221 -0.000 -0.000 0.000 3/13824 560.0 0.580 0.580 0.217 -0.000 -0.000 0.000 3/13824 570.0 0.570 0.570 0.214 -0.000 -0.000 0.000 3/13824 580.0 0.560 0.560 0.210 -0.000 -0.000 0.000 3/13824 590.0 0.551 0.551 0.206 -0.000 -0.000 0.000 3/13824 600.0 0.542 0.542 0.203 -0.000 -0.000 0.000 3/13824 610.0 0.533 0.533 0.200 -0.000 -0.000 0.000 3/13824 620.0 0.524 0.524 0.197 -0.000 -0.000 0.000 3/13824 630.0 0.516 0.516 0.193 -0.000 -0.000 0.000 3/13824 640.0 0.508 0.508 0.190 -0.000 -0.000 0.000 3/13824 650.0 0.500 0.500 0.188 -0.000 -0.000 0.000 3/13824 660.0 0.492 0.492 0.185 -0.000 -0.000 0.000 3/13824 670.0 0.485 0.485 0.182 -0.000 -0.000 0.000 3/13824 680.0 0.478 0.478 0.179 -0.000 -0.000 0.000 3/13824 690.0 0.471 0.471 0.177 -0.000 -0.000 0.000 3/13824 700.0 0.464 0.464 0.174 -0.000 -0.000 0.000 3/13824 710.0 0.458 0.458 0.172 -0.000 -0.000 0.000 3/13824 720.0 0.451 0.451 0.170 -0.000 -0.000 0.000 3/13824 730.0 0.445 0.445 0.167 -0.000 -0.000 0.000 3/13824 740.0 0.439 0.439 0.165 -0.000 -0.000 0.000 3/13824 750.0 0.433 0.433 0.163 -0.000 -0.000 0.000 3/13824 760.0 0.428 0.428 0.161 -0.000 -0.000 0.000 3/13824 770.0 0.422 0.422 0.159 -0.000 -0.000 0.000 3/13824 780.0 0.417 0.417 0.157 -0.000 -0.000 0.000 3/13824 790.0 0.411 0.411 0.155 -0.000 -0.000 0.000 3/13824 800.0 0.406 0.406 0.153 -0.000 -0.000 0.000 3/13824 810.0 0.401 0.401 0.151 -0.000 -0.000 0.000 3/13824 820.0 0.396 0.396 0.149 -0.000 -0.000 0.000 3/13824 830.0 0.392 0.392 0.147 -0.000 -0.000 0.000 3/13824 840.0 0.387 0.387 0.146 -0.000 -0.000 0.000 3/13824 850.0 0.382 0.382 0.144 -0.000 -0.000 0.000 3/13824 860.0 0.378 0.378 0.142 -0.000 -0.000 0.000 3/13824 870.0 0.374 0.374 0.141 -0.000 -0.000 0.000 3/13824 880.0 0.369 0.369 0.139 -0.000 -0.000 0.000 3/13824 890.0 0.365 0.365 0.137 -0.000 -0.000 0.000 3/13824 900.0 0.361 0.361 0.136 -0.000 -0.000 0.000 3/13824 910.0 0.357 0.357 0.134 -0.000 -0.000 0.000 3/13824 920.0 0.353 0.353 0.133 -0.000 -0.000 0.000 3/13824 930.0 0.350 0.350 0.132 -0.000 -0.000 0.000 3/13824 940.0 0.346 0.346 0.130 -0.000 -0.000 0.000 3/13824 950.0 0.342 0.342 0.129 -0.000 -0.000 0.000 3/13824 960.0 0.339 0.339 0.128 -0.000 -0.000 0.000 3/13824 970.0 0.335 0.335 0.126 -0.000 -0.000 0.000 3/13824 980.0 0.332 0.332 0.125 -0.000 -0.000 0.000 3/13824 990.0 0.328 0.328 0.124 -0.000 -0.000 0.000 3/13824 1000.0 0.325 0.325 0.122 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m884.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|