----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.132600070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.132600070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.193547990000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 *3 Sc 0.50000000000000 0.50000000000000 0.26077742553801 44.956 4 Sc 0.50000000000000 0.50000000000000 0.73922257446199 44.956 *5 O 0.50000000000000 0.00000000000000 0.22074936349472 15.999 6 O 0.50000000000000 0.00000000000000 0.77925063650528 15.999 7 O 0.00000000000000 0.50000000000000 0.22074936349472 15.999 8 O 0.00000000000000 0.50000000000000 0.77925063650528 15.999 *9 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.132600070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.132600070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.193547990000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 *3 Sc 0.50000000000000 0.50000000000000 0.26077742553801 44.956 > 3 4 Sc 0.50000000000000 0.50000000000000 0.73922257446199 44.956 > 4 *5 O 0.50000000000000 0.00000000000000 0.22074936349472 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.77925063650528 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.22074936349472 15.999 > 7 8 O 0.00000000000000 0.50000000000000 0.77925063650528 15.999 > 8 *9 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.265200139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.265200139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.387095980000002 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 *9 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 2 10 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 2 11 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 2 12 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 2 13 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 2 14 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 2 15 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 2 16 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 2 *17 Sc 0.25000000000000 0.25000000000000 0.13038871276901 44.956 > 3 18 Sc 0.75000000000000 0.25000000000000 0.13038871276901 44.956 > 3 19 Sc 0.25000000000000 0.75000000000000 0.13038871276901 44.956 > 3 20 Sc 0.75000000000000 0.75000000000000 0.13038871276901 44.956 > 3 21 Sc 0.25000000000000 0.25000000000000 0.63038871276901 44.956 > 3 22 Sc 0.75000000000000 0.25000000000000 0.63038871276901 44.956 > 3 23 Sc 0.25000000000000 0.75000000000000 0.63038871276901 44.956 > 3 24 Sc 0.75000000000000 0.75000000000000 0.63038871276901 44.956 > 3 25 Sc 0.25000000000000 0.25000000000000 0.36961128723099 44.956 > 4 26 Sc 0.75000000000000 0.25000000000000 0.36961128723099 44.956 > 4 27 Sc 0.25000000000000 0.75000000000000 0.36961128723099 44.956 > 4 28 Sc 0.75000000000000 0.75000000000000 0.36961128723099 44.956 > 4 29 Sc 0.25000000000000 0.25000000000000 0.86961128723099 44.956 > 4 30 Sc 0.75000000000000 0.25000000000000 0.86961128723099 44.956 > 4 31 Sc 0.25000000000000 0.75000000000000 0.86961128723099 44.956 > 4 32 Sc 0.75000000000000 0.75000000000000 0.86961128723099 44.956 > 4 *33 O 0.25000000000000 0.00000000000000 0.11037468174736 15.999 > 5 34 O 0.75000000000000 0.00000000000000 0.11037468174736 15.999 > 5 35 O 0.25000000000000 0.50000000000000 0.11037468174736 15.999 > 5 36 O 0.75000000000000 0.50000000000000 0.11037468174736 15.999 > 5 37 O 0.25000000000000 0.00000000000000 0.61037468174736 15.999 > 5 38 O 0.75000000000000 0.00000000000000 0.61037468174736 15.999 > 5 39 O 0.25000000000000 0.50000000000000 0.61037468174736 15.999 > 5 40 O 0.75000000000000 0.50000000000000 0.61037468174736 15.999 > 5 41 O 0.25000000000000 0.00000000000000 0.38962531825264 15.999 > 6 42 O 0.75000000000000 0.00000000000000 0.38962531825264 15.999 > 6 43 O 0.25000000000000 0.50000000000000 0.38962531825264 15.999 > 6 44 O 0.75000000000000 0.50000000000000 0.38962531825264 15.999 > 6 45 O 0.25000000000000 0.00000000000000 0.88962531825264 15.999 > 6 46 O 0.75000000000000 0.00000000000000 0.88962531825264 15.999 > 6 47 O 0.25000000000000 0.50000000000000 0.88962531825264 15.999 > 6 48 O 0.75000000000000 0.50000000000000 0.88962531825264 15.999 > 6 49 O 0.00000000000000 0.25000000000000 0.11037468174736 15.999 > 7 50 O 0.50000000000000 0.25000000000000 0.11037468174736 15.999 > 7 51 O 0.00000000000000 0.75000000000000 0.11037468174736 15.999 > 7 52 O 0.50000000000000 0.75000000000000 0.11037468174736 15.999 > 7 53 O 0.00000000000000 0.25000000000000 0.61037468174736 15.999 > 7 54 O 0.50000000000000 0.25000000000000 0.61037468174736 15.999 > 7 55 O 0.00000000000000 0.75000000000000 0.61037468174736 15.999 > 7 56 O 0.50000000000000 0.75000000000000 0.61037468174736 15.999 > 7 57 O 0.00000000000000 0.25000000000000 0.38962531825264 15.999 > 8 58 O 0.50000000000000 0.25000000000000 0.38962531825264 15.999 > 8 59 O 0.00000000000000 0.75000000000000 0.38962531825264 15.999 > 8 60 O 0.50000000000000 0.75000000000000 0.38962531825264 15.999 > 8 61 O 0.00000000000000 0.25000000000000 0.88962531825264 15.999 > 8 62 O 0.50000000000000 0.25000000000000 0.88962531825264 15.999 > 8 63 O 0.00000000000000 0.75000000000000 0.88962531825264 15.999 > 8 64 O 0.50000000000000 0.75000000000000 0.88962531825264 15.999 > 8 *65 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 9 66 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 67 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 68 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 9 69 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 70 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 9 71 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 9 72 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6142219 0.0000000 0.0000000 0.0000000 4.6142219 0.0000000 0.0000000 0.0000000 4.5150291 -------------------------- Born effective charges -------------------------- 1 Ba 2.3256637 0.0000000 0.0000000 0.0000000 2.3256637 0.0000000 0.0000000 0.0000000 3.6452404 2 Ba 2.6561140 0.0000000 0.0000000 0.0000000 2.6561140 0.0000000 0.0000000 0.0000000 2.7451450 3 Sc 4.3098496 0.0000000 0.0000000 0.0000000 4.3098496 0.0000000 0.0000000 0.0000000 2.6544319 4 Sc 4.3098496 0.0000000 0.0000000 0.0000000 4.3098496 0.0000000 0.0000000 0.0000000 2.6544319 5 O -2.1677299 0.0000000 0.0000000 0.0000000 -3.7388327 0.0000000 0.0000000 0.0000000 -2.0495679 6 O -2.1677299 0.0000000 0.0000000 0.0000000 -3.7388327 0.0000000 0.0000000 0.0000000 -2.0495679 7 O -3.7388327 0.0000000 0.0000000 0.0000000 -2.1677299 0.0000000 0.0000000 0.0000000 -2.0495679 8 O -3.7388327 0.0000000 0.0000000 0.0000000 -2.1677299 0.0000000 0.0000000 0.0000000 -2.0495679 9 O -1.7883517 0.0000000 0.0000000 0.0000000 -1.7883517 0.0000000 0.0000000 0.0000000 -3.5009776 ---------------------------------------------------------------------------- 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: 3186/3186 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 29 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 29 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 7 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 4 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 4 Use standard eigh solver. Tree of FC basis block matrices: - (294, 283), data: False |-- (4, 4), data: True |-- (4, 4), data: True |-- (7, 7), data: True |-- (29, 29), data: True |-- (29, 29), data: True |-- (86, 81), data: True |-- (135, 129), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.150 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 3186/3186 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 29 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 29 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 7 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 4 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 4 Use standard eigh solver. Tree of FC basis block matrices: - (294, 283), data: False |-- (4, 4), data: True |-- (4, 4), data: True |-- (7, 7), data: True |-- (29, 29), data: True |-- (29, 29), data: True |-- (86, 81), data: True |-- (135, 129), 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 2026-01-09 04:23:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:23:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.132600070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.132600070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.193547990000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 3 Sc 0.50000000000000 0.50000000000000 0.26077742553801 44.956 4 Sc 0.50000000000000 0.50000000000000 0.73922257446199 44.956 5 O 0.50000000000000 0.00000000000000 0.22074936349472 15.999 6 O 0.50000000000000 0.00000000000000 0.77925063650528 15.999 7 O 0.00000000000000 0.50000000000000 0.22074936349472 15.999 8 O 0.00000000000000 0.50000000000000 0.77925063650528 15.999 9 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.265200139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.265200139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.387095980000002 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 9 14 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 9 15 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 9 16 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 9 17 Sc 0.25000000000000 0.25000000000000 0.13038871276901 44.956 > 17 18 Sc 0.75000000000000 0.25000000000000 0.13038871276901 44.956 > 17 19 Sc 0.25000000000000 0.75000000000000 0.13038871276901 44.956 > 17 20 Sc 0.75000000000000 0.75000000000000 0.13038871276901 44.956 > 17 21 Sc 0.25000000000000 0.25000000000000 0.63038871276901 44.956 > 17 22 Sc 0.75000000000000 0.25000000000000 0.63038871276901 44.956 > 17 23 Sc 0.25000000000000 0.75000000000000 0.63038871276901 44.956 > 17 24 Sc 0.75000000000000 0.75000000000000 0.63038871276901 44.956 > 17 25 Sc 0.25000000000000 0.25000000000000 0.36961128723099 44.956 > 25 26 Sc 0.75000000000000 0.25000000000000 0.36961128723099 44.956 > 25 27 Sc 0.25000000000000 0.75000000000000 0.36961128723099 44.956 > 25 28 Sc 0.75000000000000 0.75000000000000 0.36961128723099 44.956 > 25 29 Sc 0.25000000000000 0.25000000000000 0.86961128723099 44.956 > 25 30 Sc 0.75000000000000 0.25000000000000 0.86961128723099 44.956 > 25 31 Sc 0.25000000000000 0.75000000000000 0.86961128723099 44.956 > 25 32 Sc 0.75000000000000 0.75000000000000 0.86961128723099 44.956 > 25 33 O 0.25000000000000 0.00000000000000 0.11037468174736 15.999 > 33 34 O 0.75000000000000 0.00000000000000 0.11037468174736 15.999 > 33 35 O 0.25000000000000 0.50000000000000 0.11037468174736 15.999 > 33 36 O 0.75000000000000 0.50000000000000 0.11037468174736 15.999 > 33 37 O 0.25000000000000 0.00000000000000 0.61037468174736 15.999 > 33 38 O 0.75000000000000 0.00000000000000 0.61037468174736 15.999 > 33 39 O 0.25000000000000 0.50000000000000 0.61037468174736 15.999 > 33 40 O 0.75000000000000 0.50000000000000 0.61037468174736 15.999 > 33 41 O 0.25000000000000 0.00000000000000 0.38962531825264 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.38962531825264 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.38962531825264 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.38962531825264 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.88962531825264 15.999 > 41 46 O 0.75000000000000 0.00000000000000 0.88962531825264 15.999 > 41 47 O 0.25000000000000 0.50000000000000 0.88962531825264 15.999 > 41 48 O 0.75000000000000 0.50000000000000 0.88962531825264 15.999 > 41 49 O 0.00000000000000 0.25000000000000 0.11037468174736 15.999 > 49 50 O 0.50000000000000 0.25000000000000 0.11037468174736 15.999 > 49 51 O 0.00000000000000 0.75000000000000 0.11037468174736 15.999 > 49 52 O 0.50000000000000 0.75000000000000 0.11037468174736 15.999 > 49 53 O 0.00000000000000 0.25000000000000 0.61037468174736 15.999 > 49 54 O 0.50000000000000 0.25000000000000 0.61037468174736 15.999 > 49 55 O 0.00000000000000 0.75000000000000 0.61037468174736 15.999 > 49 56 O 0.50000000000000 0.75000000000000 0.61037468174736 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.38962531825264 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.38962531825264 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.38962531825264 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.38962531825264 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.88962531825264 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.88962531825264 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.88962531825264 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.88962531825264 15.999 > 57 65 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 65 70 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 65 71 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 65 72 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6142219 0.0000000 0.0000000 0.0000000 4.6142219 0.0000000 0.0000000 0.0000000 4.5150291 -------------------------- Born effective charges -------------------------- 1 Ba 2.3256637 0.0000000 0.0000000 0.0000000 2.3256637 0.0000000 0.0000000 0.0000000 3.6452404 2 Ba 2.6561140 0.0000000 0.0000000 0.0000000 2.6561140 0.0000000 0.0000000 0.0000000 2.7451450 3 Sc 4.3098496 0.0000000 0.0000000 0.0000000 4.3098496 0.0000000 0.0000000 0.0000000 2.6544319 4 Sc 4.3098496 0.0000000 0.0000000 0.0000000 4.3098496 0.0000000 0.0000000 0.0000000 2.6544319 5 O -2.1677299 0.0000000 0.0000000 0.0000000 -3.7388327 0.0000000 0.0000000 0.0000000 -2.0495679 6 O -2.1677299 0.0000000 0.0000000 0.0000000 -3.7388327 0.0000000 0.0000000 0.0000000 -2.0495679 7 O -3.7388327 0.0000000 0.0000000 0.0000000 -2.1677299 0.0000000 0.0000000 0.0000000 -2.0495679 8 O -3.7388327 0.0000000 0.0000000 0.0000000 -2.1677299 0.0000000 0.0000000 0.0000000 -2.0495679 9 O -1.7883517 0.0000000 0.0000000 0.0000000 -1.7883517 0.0000000 0.0000000 0.0000000 -3.5009776 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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: -0.00000023 (zzz) -0.00000023 (zzz) -0.00000023 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:23:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:23:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.132600070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.132600070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.193547990000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 3 Sc 0.50000000000000 0.50000000000000 0.26077742553801 44.956 4 Sc 0.50000000000000 0.50000000000000 0.73922257446199 44.956 5 O 0.50000000000000 0.00000000000000 0.22074936349472 15.999 6 O 0.50000000000000 0.00000000000000 0.77925063650528 15.999 7 O 0.00000000000000 0.50000000000000 0.22074936349472 15.999 8 O 0.00000000000000 0.50000000000000 0.77925063650528 15.999 9 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.265200139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.265200139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.387095980000002 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 9 14 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 9 15 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 9 16 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 9 17 Sc 0.25000000000000 0.25000000000000 0.13038871276901 44.956 > 17 18 Sc 0.75000000000000 0.25000000000000 0.13038871276901 44.956 > 17 19 Sc 0.25000000000000 0.75000000000000 0.13038871276901 44.956 > 17 20 Sc 0.75000000000000 0.75000000000000 0.13038871276901 44.956 > 17 21 Sc 0.25000000000000 0.25000000000000 0.63038871276901 44.956 > 17 22 Sc 0.75000000000000 0.25000000000000 0.63038871276901 44.956 > 17 23 Sc 0.25000000000000 0.75000000000000 0.63038871276901 44.956 > 17 24 Sc 0.75000000000000 0.75000000000000 0.63038871276901 44.956 > 17 25 Sc 0.25000000000000 0.25000000000000 0.36961128723099 44.956 > 25 26 Sc 0.75000000000000 0.25000000000000 0.36961128723099 44.956 > 25 27 Sc 0.25000000000000 0.75000000000000 0.36961128723099 44.956 > 25 28 Sc 0.75000000000000 0.75000000000000 0.36961128723099 44.956 > 25 29 Sc 0.25000000000000 0.25000000000000 0.86961128723099 44.956 > 25 30 Sc 0.75000000000000 0.25000000000000 0.86961128723099 44.956 > 25 31 Sc 0.25000000000000 0.75000000000000 0.86961128723099 44.956 > 25 32 Sc 0.75000000000000 0.75000000000000 0.86961128723099 44.956 > 25 33 O 0.25000000000000 0.00000000000000 0.11037468174736 15.999 > 33 34 O 0.75000000000000 0.00000000000000 0.11037468174736 15.999 > 33 35 O 0.25000000000000 0.50000000000000 0.11037468174736 15.999 > 33 36 O 0.75000000000000 0.50000000000000 0.11037468174736 15.999 > 33 37 O 0.25000000000000 0.00000000000000 0.61037468174736 15.999 > 33 38 O 0.75000000000000 0.00000000000000 0.61037468174736 15.999 > 33 39 O 0.25000000000000 0.50000000000000 0.61037468174736 15.999 > 33 40 O 0.75000000000000 0.50000000000000 0.61037468174736 15.999 > 33 41 O 0.25000000000000 0.00000000000000 0.38962531825264 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.38962531825264 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.38962531825264 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.38962531825264 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.88962531825264 15.999 > 41 46 O 0.75000000000000 0.00000000000000 0.88962531825264 15.999 > 41 47 O 0.25000000000000 0.50000000000000 0.88962531825264 15.999 > 41 48 O 0.75000000000000 0.50000000000000 0.88962531825264 15.999 > 41 49 O 0.00000000000000 0.25000000000000 0.11037468174736 15.999 > 49 50 O 0.50000000000000 0.25000000000000 0.11037468174736 15.999 > 49 51 O 0.00000000000000 0.75000000000000 0.11037468174736 15.999 > 49 52 O 0.50000000000000 0.75000000000000 0.11037468174736 15.999 > 49 53 O 0.00000000000000 0.25000000000000 0.61037468174736 15.999 > 49 54 O 0.50000000000000 0.25000000000000 0.61037468174736 15.999 > 49 55 O 0.00000000000000 0.75000000000000 0.61037468174736 15.999 > 49 56 O 0.50000000000000 0.75000000000000 0.61037468174736 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.38962531825264 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.38962531825264 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.38962531825264 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.38962531825264 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.88962531825264 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.88962531825264 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.88962531825264 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.88962531825264 15.999 > 57 65 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 65 70 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 65 71 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 65 72 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6142219 0.0000000 0.0000000 0.0000000 4.6142219 0.0000000 0.0000000 0.0000000 4.5150291 -------------------------- Born effective charges -------------------------- 1 Ba 2.3256637 0.0000000 0.0000000 0.0000000 2.3256637 0.0000000 0.0000000 0.0000000 3.6452404 2 Ba 2.6561140 0.0000000 0.0000000 0.0000000 2.6561140 0.0000000 0.0000000 0.0000000 2.7451450 3 Sc 4.3098496 0.0000000 0.0000000 0.0000000 4.3098496 0.0000000 0.0000000 0.0000000 2.6544319 4 Sc 4.3098496 0.0000000 0.0000000 0.0000000 4.3098496 0.0000000 0.0000000 0.0000000 2.6544319 5 O -2.1677299 0.0000000 0.0000000 0.0000000 -3.7388327 0.0000000 0.0000000 0.0000000 -2.0495679 6 O -2.1677299 0.0000000 0.0000000 0.0000000 -3.7388327 0.0000000 0.0000000 0.0000000 -2.0495679 7 O -3.7388327 0.0000000 0.0000000 0.0000000 -2.1677299 0.0000000 0.0000000 0.0000000 -2.0495679 8 O -3.7388327 0.0000000 0.0000000 0.0000000 -2.1677299 0.0000000 0.0000000 0.0000000 -2.0495679 9 O -1.7883517 0.0000000 0.0000000 0.0000000 -1.7883517 0.0000000 0.0000000 0.0000000 -3.5009776 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000023 (zzz) -0.00000023 (zzz) -0.00000023 (zzz) 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 ... [ 12 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 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 2.300 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 13.232 ( 0.000 0.000 0.000) 0.000 13.232 ( 0.000 0.000 0.000) 0.000 13.269 ( 0.000 0.000 0.000) 0.000 13.269 ( 0.000 0.000 0.000) 0.000 14.282 ( 0.000 0.000 0.000) 0.000 22.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 28.806 0.000 0.000) 28.806 0.831 ( 39.317 0.000 0.000) 39.317 1.294 ( 59.304 0.000 0.000) 59.304 2.203 ( -8.669 0.000 0.000) 8.669 2.543 ( 0.950 0.000 0.000) 0.950 2.769 ( 3.662 0.000 0.000) 3.662 4.358 ( 8.976 0.000 0.000) 8.976 4.585 ( -6.322 0.000 0.000) 6.322 4.639 ( 3.433 0.000 0.000) 3.433 4.784 ( 11.025 0.000 0.000) 11.025 5.140 ( 6.620 0.000 0.000) 6.620 5.265 ( 36.834 0.000 0.000) 36.834 6.586 ( -7.592 0.000 0.000) 7.592 7.080 ( 6.941 0.000 0.000) 6.941 7.282 ( 11.833 0.000 0.000) 11.833 8.395 ( 11.491 0.000 0.000) 11.491 8.403 ( 2.942 0.000 0.000) 2.942 8.700 ( 5.133 0.000 0.000) 5.133 8.816 ( 12.420 0.000 0.000) 12.420 9.557 ( 8.907 0.000 0.000) 8.907 11.687 ( 10.576 0.000 0.000) 10.576 13.195 ( -3.649 0.000 0.000) 3.649 13.223 ( -4.538 0.000 0.000) 4.538 13.423 ( 15.252 0.000 0.000) 15.252 14.166 ( -11.211 0.000 0.000) 11.211 18.467 ( -2.751 0.000 0.000) 2.751 22.141 ( -1.801 0.000 0.000) 1.801 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 24.465 0.000 0.000) 24.465 1.550 ( 31.204 0.000 0.000) 31.204 2.022 ( -6.338 0.000 0.000) 6.338 2.314 ( 40.180 0.000 0.000) 40.180 2.575 ( 2.404 0.000 0.000) 2.404 2.888 ( 8.918 0.000 0.000) 8.918 4.410 ( -7.252 0.000 0.000) 7.252 4.641 ( 15.030 0.000 0.000) 15.030 4.737 ( 6.078 0.000 0.000) 6.078 5.077 ( 16.997 0.000 0.000) 16.997 5.213 ( -0.825 0.000 0.000) 0.825 6.151 ( 46.598 0.000 0.000) 46.598 6.647 ( 11.912 0.000 0.000) 11.912 7.272 ( 11.495 0.000 0.000) 11.495 7.380 ( 0.575 0.000 0.000) 0.575 8.499 ( 6.746 0.000 0.000) 6.746 8.788 ( 26.123 0.000 0.000) 26.123 8.857 ( 10.484 0.000 0.000) 10.484 8.959 ( 0.565 0.000 0.000) 0.565 9.918 ( 25.649 0.000 0.000) 25.649 12.002 ( 20.415 0.000 0.000) 20.415 13.087 ( -6.967 0.000 0.000) 6.967 13.089 ( -8.736 0.000 0.000) 8.736 13.855 ( -18.835 0.000 0.000) 18.835 13.873 ( 28.579 0.000 0.000) 28.579 18.381 ( -5.764 0.000 0.000) 5.764 22.094 ( -2.618 0.000 0.000) 2.618 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -2.054 0.000 0.000) 2.054 2.060 ( 18.730 0.000 0.000) 18.730 2.126 ( 17.464 0.000 0.000) 17.464 2.653 ( 5.740 0.000 0.000) 5.740 2.829 ( 12.251 0.000 0.000) 12.251 3.211 ( 21.991 0.000 0.000) 21.991 4.262 ( -6.729 0.000 0.000) 6.729 4.872 ( 6.985 0.000 0.000) 6.985 4.977 ( 17.091 0.000 0.000) 17.091 5.140 ( -4.949 0.000 0.000) 4.949 5.426 ( 16.632 0.000 0.000) 16.632 6.771 ( -5.374 0.000 0.000) 5.374 7.008 ( 36.257 0.000 0.000) 36.257 7.514 ( 11.798 0.000 0.000) 11.798 7.555 ( 20.395 0.000 0.000) 20.395 8.682 ( 11.375 0.000 0.000) 11.375 8.890 ( -6.103 0.000 0.000) 6.103 9.119 ( 15.280 0.000 0.000) 15.280 9.370 ( 30.055 0.000 0.000) 30.055 10.489 ( 29.288 0.000 0.000) 29.288 12.483 ( 25.834 0.000 0.000) 25.834 12.877 ( -12.010 0.000 0.000) 12.010 12.920 ( -9.387 0.000 0.000) 9.387 13.449 ( -19.837 0.000 0.000) 19.837 14.517 ( 33.301 0.000 0.000) 33.301 18.234 ( -8.803 0.000 0.000) 8.803 22.044 ( -2.100 0.000 0.000) 2.100 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -8.589 0.000 0.000) 8.589 2.306 ( 6.745 0.000 0.000) 6.745 2.530 ( 18.929 0.000 0.000) 18.929 2.807 ( 8.596 0.000 0.000) 8.596 2.993 ( 5.846 0.000 0.000) 5.846 3.606 ( 15.715 0.000 0.000) 15.715 4.151 ( -4.112 0.000 0.000) 4.112 5.004 ( 5.773 0.000 0.000) 5.773 5.047 ( -3.957 0.000 0.000) 3.957 5.296 ( 13.894 0.000 0.000) 13.894 5.720 ( 12.067 0.000 0.000) 12.067 6.543 ( -13.435 0.000 0.000) 13.435 7.580 ( 20.812 0.000 0.000) 20.812 7.723 ( 8.523 0.000 0.000) 8.523 8.031 ( 22.639 0.000 0.000) 22.639 8.745 ( -7.678 0.000 0.000) 7.678 8.944 ( 13.899 0.000 0.000) 13.899 9.454 ( 17.080 0.000 0.000) 17.080 9.957 ( 27.286 0.000 0.000) 27.286 11.054 ( 25.710 0.000 0.000) 25.710 12.619 ( -13.116 0.000 0.000) 13.116 12.722 ( -9.836 0.000 0.000) 9.836 12.792 ( -7.028 0.000 0.000) 7.028 13.290 ( 15.081 0.000 0.000) 15.081 15.141 ( 27.120 0.000 0.000) 27.120 18.035 ( -10.527 0.000 0.000) 10.527 22.014 ( -0.862 0.000 0.000) 0.862 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -5.567 0.000 0.000) 5.567 2.384 ( 1.907 0.000 0.000) 1.907 2.825 ( 9.867 0.000 0.000) 9.867 2.955 ( 5.382 0.000 0.000) 5.382 3.082 ( 3.017 0.000 0.000) 3.017 3.836 ( 7.315 0.000 0.000) 7.315 4.099 ( -1.215 0.000 0.000) 1.215 4.982 ( -2.478 0.000 0.000) 2.478 5.095 ( 3.137 0.000 0.000) 3.137 5.517 ( 7.635 0.000 0.000) 7.635 5.903 ( 6.074 0.000 0.000) 6.074 6.313 ( -8.349 0.000 0.000) 8.349 7.852 ( 4.245 0.000 0.000) 4.245 7.877 ( 9.416 0.000 0.000) 9.416 8.390 ( 12.246 0.000 0.000) 12.246 8.602 ( -5.930 0.000 0.000) 5.930 9.198 ( 10.054 0.000 0.000) 10.054 9.764 ( 12.386 0.000 0.000) 12.386 10.432 ( 18.523 0.000 0.000) 18.523 11.478 ( 15.242 0.000 0.000) 15.242 12.379 ( -9.633 0.000 0.000) 9.633 12.501 ( -14.349 0.000 0.000) 14.349 12.547 ( -6.776 0.000 0.000) 6.776 13.716 ( 18.853 0.000 0.000) 18.853 15.568 ( 14.557 0.000 0.000) 14.557 17.837 ( -8.116 0.000 0.000) 8.116 22.007 ( -0.028 0.000 0.000) 0.028 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 7.973 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 9.306 ( 0.000 0.000 0.000) 0.000 9.899 ( 0.000 0.000 0.000) 0.000 10.635 ( 0.000 0.000 0.000) 0.000 11.636 ( 0.000 0.000 0.000) 0.000 12.274 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 12.475 ( 0.000 0.000 0.000) 0.000 13.920 ( 0.000 0.000 0.000) 0.000 15.716 ( 0.000 0.000 0.000) 0.000 17.748 ( 0.000 0.000 0.000) 0.000 22.007 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 20.408 20.408 0.000) 28.861 0.971 ( 20.702 20.702 0.000) 29.277 1.885 ( 40.956 40.956 0.000) 57.920 2.128 ( -6.636 -6.636 0.000) 9.385 2.612 ( 3.869 3.869 0.000) 5.471 2.747 ( 1.174 1.174 0.000) 1.661 4.453 ( 9.022 9.022 0.000) 12.759 4.479 ( -5.939 -5.939 0.000) 8.399 4.812 ( 9.227 9.227 0.000) 13.048 5.065 ( 0.729 0.729 0.000) 1.031 5.067 ( 18.248 18.248 0.000) 25.807 5.519 ( 27.657 27.657 0.000) 39.113 6.373 ( -10.193 -10.193 0.000) 14.416 7.057 ( 2.401 2.401 0.000) 3.396 7.553 ( 16.045 16.045 0.000) 22.692 8.448 ( 7.169 7.169 0.000) 10.139 8.497 ( 5.696 5.696 0.000) 8.055 8.662 ( 0.480 0.480 0.000) 0.679 8.942 ( 5.574 5.574 0.000) 7.883 9.707 ( 15.823 15.823 0.000) 22.377 11.807 ( 10.739 10.739 0.000) 15.187 13.124 ( -5.204 -5.204 0.000) 7.360 13.162 ( -5.156 -5.156 0.000) 7.292 13.588 ( 15.528 15.528 0.000) 21.960 14.054 ( -10.732 -10.732 0.000) 15.177 18.478 ( -0.617 -0.617 0.000) 0.872 22.122 ( -1.741 -1.741 0.000) 2.463 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 18.075 9.055 0.000) 20.216 1.488 ( 26.431 -0.513 0.000) 26.436 2.012 ( -1.503 0.094 0.000) 1.505 2.576 ( 15.645 13.343 0.000) 20.562 2.684 ( 10.994 12.065 0.000) 16.323 2.898 ( 14.992 4.113 0.000) 15.546 4.359 ( -5.637 -3.331 0.000) 6.548 4.710 ( 15.487 7.521 0.000) 17.216 4.903 ( 3.915 14.036 0.000) 14.571 5.160 ( 1.632 -3.948 0.000) 4.272 5.417 ( 17.451 27.473 0.000) 32.547 6.284 ( 42.300 14.506 0.000) 44.718 6.375 ( 10.271 -17.998 0.000) 20.722 7.179 ( 9.081 -0.012 0.000) 9.081 7.752 ( 4.019 23.722 0.000) 24.060 8.621 ( 7.681 9.252 0.000) 12.025 8.751 ( 8.396 -6.595 0.000) 10.677 8.765 ( 23.591 -1.539 0.000) 23.641 8.958 ( -3.276 -2.251 0.000) 3.975 10.157 ( 26.261 20.840 0.000) 33.526 12.106 ( 18.754 9.606 0.000) 21.071 13.003 ( -6.953 -7.214 0.000) 10.019 13.025 ( -8.475 -5.753 0.000) 10.243 13.757 ( -17.991 -9.423 0.000) 20.309 14.032 ( 27.756 15.153 0.000) 31.623 18.427 ( -4.309 3.335 0.000) 5.449 22.077 ( -2.514 -1.577 0.000) 2.968 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -3.123 0.695 0.000) 3.200 1.958 ( 19.370 -7.254 0.000) 20.684 2.200 ( 18.444 7.338 0.000) 19.850 2.667 ( 3.432 2.851 0.000) 4.462 2.914 ( 7.935 4.576 0.000) 9.160 3.298 ( 18.525 7.394 0.000) 19.946 4.257 ( -4.373 0.334 0.000) 4.386 4.998 ( 3.035 7.956 0.000) 8.516 5.045 ( 16.873 6.817 0.000) 18.198 5.125 ( -0.649 0.265 0.000) 0.701 5.771 ( 17.079 29.739 0.000) 34.294 6.571 ( 3.089 -13.260 0.000) 13.615 7.050 ( 31.218 5.552 0.000) 31.708 7.436 ( 17.131 -4.045 0.000) 17.602 7.827 ( 5.363 22.319 0.000) 22.954 8.824 ( 12.555 10.815 0.000) 16.571 8.842 ( -7.129 -4.795 0.000) 8.591 9.006 ( 16.155 -9.209 0.000) 18.596 9.316 ( 29.081 -4.751 0.000) 29.467 10.694 ( 26.304 17.727 0.000) 31.720 12.538 ( 22.219 5.008 0.000) 22.776 12.824 ( -11.222 -4.989 0.000) 12.281 12.845 ( -8.346 -6.776 0.000) 10.750 13.374 ( -18.106 -7.092 0.000) 19.445 14.654 ( 32.142 13.290 0.000) 34.781 18.308 ( -7.301 6.647 0.000) 9.873 22.030 ( -1.980 -1.351 0.000) 2.397 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -6.777 2.680 0.000) 7.288 2.253 ( 9.872 -5.388 0.000) 11.246 2.588 ( 17.509 5.598 0.000) 18.382 2.768 ( 6.643 -1.439 0.000) 6.797 3.037 ( 4.341 3.152 0.000) 5.365 3.574 ( 9.125 -2.645 0.000) 9.501 4.191 ( -1.982 4.359 0.000) 4.788 4.957 ( -3.807 -5.005 0.000) 6.288 5.230 ( 7.485 11.442 0.000) 13.673 5.361 ( 13.805 6.383 0.000) 15.209 6.078 ( 12.810 32.173 0.000) 34.629 6.475 ( -9.614 -0.911 0.000) 9.657 7.520 ( 16.173 -5.231 0.000) 16.998 7.817 ( 18.289 -15.037 0.000) 23.677 7.960 ( 6.718 19.669 0.000) 20.785 8.682 ( -8.148 -6.152 0.000) 10.210 9.111 ( 14.996 12.215 0.000) 19.341 9.370 ( 18.400 -6.690 0.000) 19.579 9.885 ( 26.451 -6.407 0.000) 27.216 11.198 ( 23.007 12.577 0.000) 26.220 12.585 ( -11.988 -3.265 0.000) 12.424 12.648 ( -8.741 -6.329 0.000) 10.792 12.753 ( -10.666 -4.480 0.000) 11.569 13.292 ( 17.009 0.350 0.000) 17.012 15.257 ( 26.176 11.223 0.000) 28.480 18.141 ( -8.916 9.916 0.000) 13.335 22.002 ( -0.760 -1.127 0.000) 1.360 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -4.166 5.679 0.000) 7.043 2.378 ( 3.354 -1.150 0.000) 3.546 2.858 ( 8.847 3.106 0.000) 9.376 2.915 ( 7.218 -3.770 0.000) 8.143 3.083 ( 0.081 0.406 0.000) 0.414 3.689 ( 2.999 -9.940 0.000) 10.382 4.175 ( 0.148 7.699 0.000) 7.700 4.896 ( -2.090 -7.470 0.000) 7.757 5.359 ( 4.725 12.380 0.000) 13.251 5.581 ( 7.668 6.241 0.000) 9.887 6.274 ( 6.506 34.401 0.000) 35.011 6.285 ( -7.659 5.383 0.000) 9.361 7.746 ( 7.097 -13.127 0.000) 14.923 8.067 ( 3.831 19.659 0.000) 20.029 8.116 ( 10.383 -22.183 0.000) 24.493 8.534 ( -5.955 -6.645 0.000) 8.923 9.377 ( 10.169 12.845 0.000) 16.383 9.690 ( 12.111 -5.544 0.000) 13.320 10.344 ( 17.752 -8.026 0.000) 19.482 11.583 ( 14.134 9.062 0.000) 16.790 12.368 ( -8.705 -1.264 0.000) 8.796 12.439 ( -12.768 -5.686 0.000) 13.977 12.507 ( -7.089 -3.985 0.000) 8.132 13.700 ( 17.409 -1.631 0.000) 17.485 15.668 ( 14.062 9.809 0.000) 17.145 17.974 ( -6.846 12.889 0.000) 14.595 21.996 ( 0.028 -0.969 0.000) 0.969 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 6.940 0.000) 6.940 2.409 ( 0.000 0.343 0.000) 0.343 2.945 ( 0.000 2.119 0.000) 2.119 3.025 ( 0.000 1.830 0.000) 1.830 3.050 ( -0.000 -6.904 0.000) 6.904 3.716 ( 0.000 -12.424 0.000) 12.424 4.180 ( 0.000 9.000 0.000) 9.000 4.875 ( 0.000 -8.039 0.000) 8.039 5.408 ( 0.000 12.148 0.000) 12.148 5.660 ( 0.000 6.235 0.000) 6.235 6.204 ( 0.000 7.359 0.000) 7.359 6.339 ( 0.000 35.230 0.000) 35.230 7.818 ( 0.000 -15.848 0.000) 15.848 8.105 ( -0.000 19.637 0.000) 19.637 8.223 ( 0.000 -24.146 0.000) 24.146 8.468 ( 0.000 -6.601 0.000) 6.601 9.485 ( 0.000 12.822 0.000) 12.822 9.819 ( 0.000 -5.867 0.000) 5.867 10.537 ( 0.000 -8.949 0.000) 8.949 11.732 ( 0.000 8.118 0.000) 8.118 12.273 ( 0.000 -0.377 0.000) 0.377 12.289 ( 0.000 -4.664 0.000) 4.664 12.437 ( 0.000 -3.569 0.000) 3.569 13.887 ( 0.000 -3.156 0.000) 3.156 15.811 ( 0.000 9.325 0.000) 9.325 17.899 ( 0.000 14.237 0.000) 14.237 21.997 ( 0.000 -0.913 0.000) 0.913 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 3.970 3.970 0.000) 5.614 1.601 ( 10.598 10.598 0.000) 14.988 2.103 ( 10.652 10.652 0.000) 15.064 2.724 ( 2.636 2.636 0.000) 3.728 2.835 ( 6.814 6.814 0.000) 9.636 3.186 ( 16.671 16.671 0.000) 23.577 4.308 ( -1.581 -1.581 0.000) 2.236 4.934 ( 13.973 13.973 0.000) 19.761 5.109 ( 1.005 1.005 0.000) 1.421 5.116 ( 0.827 0.827 0.000) 1.169 5.945 ( 22.304 22.304 0.000) 31.543 6.200 ( 3.959 3.959 0.000) 5.599 6.780 ( 32.399 32.399 0.000) 45.820 7.299 ( 11.183 11.183 0.000) 15.815 8.156 ( 12.280 12.280 0.000) 17.367 8.673 ( 0.268 0.268 0.000) 0.380 8.814 ( 10.530 10.530 0.000) 14.892 8.819 ( 10.482 10.482 0.000) 14.823 8.863 ( -6.725 -6.725 0.000) 9.511 10.634 ( 24.235 24.235 0.000) 34.273 12.359 ( 14.927 14.927 0.000) 21.110 12.840 ( -8.365 -8.365 0.000) 11.830 12.878 ( -8.504 -8.504 0.000) 12.027 13.497 ( -15.465 -15.465 0.000) 21.870 14.455 ( 25.949 25.949 0.000) 36.698 18.475 ( 0.998 0.998 0.000) 1.411 22.037 ( -2.225 -2.225 0.000) 3.147 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -2.637 0.812 0.000) 2.759 1.855 ( 13.460 -2.134 0.000) 13.628 2.411 ( 17.611 12.987 0.000) 21.882 2.746 ( 0.888 3.763 0.000) 3.866 2.996 ( 7.659 4.740 0.000) 9.008 3.428 ( 7.452 4.270 0.000) 8.588 4.299 ( 0.701 3.997 0.000) 4.058 4.994 ( -9.887 -4.915 0.000) 11.042 5.152 ( 3.045 -4.639 0.000) 5.550 5.242 ( 15.834 12.289 0.000) 20.043 6.347 ( 18.771 20.352 0.000) 27.687 6.432 ( 14.130 0.932 0.000) 14.161 7.356 ( 19.572 27.952 0.000) 34.123 7.533 ( 8.448 15.376 0.000) 17.544 8.280 ( 5.511 18.498 0.000) 19.301 8.699 ( -9.129 -8.964 0.000) 12.794 8.828 ( 16.077 -7.068 0.000) 17.562 9.017 ( 11.647 8.291 0.000) 14.297 9.248 ( 26.594 0.890 0.000) 26.609 11.091 ( 20.952 19.670 0.000) 28.738 12.638 ( 2.452 0.369 0.000) 2.479 12.690 ( -9.898 -7.918 0.000) 12.675 12.695 ( 0.784 -4.458 0.000) 4.526 13.198 ( -10.326 -8.520 0.000) 13.387 15.027 ( 29.252 22.845 0.000) 37.116 18.463 ( -2.148 7.783 0.000) 8.074 21.996 ( -1.643 -1.824 0.000) 2.455 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -3.062 4.306 0.000) 5.284 2.113 ( 11.679 -7.401 0.000) 13.826 2.739 ( 13.726 8.790 0.000) 16.299 2.772 ( 1.630 0.809 0.000) 1.820 3.111 ( 3.222 4.541 0.000) 5.568 3.515 ( 2.123 -2.976 0.000) 3.656 4.338 ( 3.121 10.318 0.000) 10.779 4.802 ( -8.296 -10.344 0.000) 13.259 5.204 ( 1.707 -14.412 0.000) 14.513 5.542 ( 13.271 11.181 0.000) 17.353 6.662 ( 7.801 13.409 0.000) 15.513 6.714 ( 17.408 16.280 0.000) 23.835 7.537 ( 0.751 18.350 0.000) 18.366 7.603 ( 0.849 0.281 0.000) 0.894 8.450 ( 9.334 25.928 0.000) 27.557 8.508 ( -9.378 -10.722 0.000) 14.245 9.252 ( 22.213 -3.954 0.000) 22.563 9.287 ( 14.516 2.814 0.000) 14.787 9.779 ( 24.529 -0.628 0.000) 24.537 11.480 ( 17.524 13.810 0.000) 22.311 12.489 ( -9.690 -6.138 0.000) 11.471 12.500 ( -8.106 -7.810 0.000) 11.256 12.605 ( -13.604 -9.917 0.000) 16.835 13.311 ( 17.219 1.616 0.000) 17.295 15.574 ( 23.690 19.473 0.000) 30.666 18.396 ( -4.127 14.339 0.000) 14.921 21.974 ( -0.474 -1.422 0.000) 1.499 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -1.735 7.361 0.000) 7.563 2.311 ( 7.482 -5.865 0.000) 9.507 2.806 ( 1.491 -7.110 0.000) 7.264 2.943 ( 6.496 5.141 0.000) 8.284 3.123 ( -1.387 4.139 0.000) 4.366 3.542 ( 0.833 -4.416 0.000) 4.494 4.409 ( 3.329 15.384 0.000) 15.740 4.674 ( -4.300 -14.480 0.000) 15.105 5.218 ( -0.032 -21.683 0.000) 21.683 5.756 ( 7.496 10.657 0.000) 13.029 6.748 ( 1.541 31.825 0.000) 31.863 7.038 ( 14.434 16.315 0.000) 21.784 7.470 ( -6.306 7.855 0.000) 10.073 7.633 ( 2.048 -22.226 0.000) 22.320 8.343 ( -6.377 -11.978 0.000) 13.570 8.596 ( 4.830 31.713 0.000) 32.079 9.552 ( 10.277 0.497 0.000) 10.289 9.618 ( 12.895 -0.499 0.000) 12.905 10.193 ( 15.540 -2.825 0.000) 15.794 11.778 ( 11.254 8.987 0.000) 14.402 12.291 ( -11.372 -8.563 0.000) 14.235 12.318 ( -6.728 -3.854 0.000) 7.753 12.397 ( -5.454 -6.405 0.000) 8.412 13.651 ( 13.749 -3.089 0.000) 14.092 15.947 ( 12.733 17.123 0.000) 21.339 18.314 ( -3.507 19.574 0.000) 19.886 21.973 ( 0.186 -1.135 0.000) 1.150 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 8.468 0.000) 8.468 2.392 ( 0.000 -2.615 0.000) 2.615 2.823 ( 0.000 -14.856 0.000) 14.856 3.007 ( 0.000 3.895 0.000) 3.895 3.099 ( -0.000 5.590 0.000) 5.590 3.551 ( -0.000 -4.005 0.000) 4.005 4.447 ( 0.000 17.239 0.000) 17.239 4.630 ( 0.000 -16.003 0.000) 16.003 5.216 ( 0.000 -24.055 0.000) 24.055 5.833 ( 0.000 10.518 0.000) 10.518 6.759 ( 0.000 38.267 0.000) 38.267 7.263 ( 0.000 52.939 0.000) 52.939 7.327 ( -0.000 -32.255 0.000) 32.255 7.659 ( 0.000 -30.392 0.000) 30.392 8.274 ( 0.000 -12.401 0.000) 12.401 8.644 ( -0.000 33.268 0.000) 33.268 9.661 ( 0.000 0.361 0.000) 0.361 9.750 ( 0.000 0.228 0.000) 0.228 10.360 ( 0.000 -4.459 0.000) 4.459 11.899 ( 0.000 7.283 0.000) 7.283 12.163 ( 0.000 -7.544 0.000) 7.544 12.244 ( 0.000 -2.776 0.000) 2.776 12.343 ( 0.000 -5.376 0.000) 5.376 13.799 ( 0.000 -5.461 0.000) 5.461 16.076 ( 0.000 16.311 0.000) 16.311 18.275 ( 0.000 21.705 0.000) 21.705 21.976 ( 0.000 -1.034 0.000) 1.034 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.559 0.559 0.000) 0.791 1.873 ( 3.503 3.503 0.000) 4.953 2.687 ( 13.333 13.333 0.000) 18.856 2.787 ( 0.222 0.222 0.000) 0.314 3.120 ( 6.841 6.841 0.000) 9.675 3.465 ( -0.122 -0.122 0.000) 0.173 4.418 ( 7.790 7.790 0.000) 11.017 4.831 ( -12.379 -12.379 0.000) 17.507 4.962 ( -9.686 -9.686 0.000) 13.698 5.516 ( 14.226 14.226 0.000) 20.119 6.540 ( 7.961 7.961 0.000) 11.258 6.561 ( 4.112 4.112 0.000) 5.815 7.951 ( 18.165 18.165 0.000) 25.690 8.015 ( 27.037 27.037 0.000) 38.236 8.431 ( 1.882 1.882 0.000) 2.662 8.506 ( -9.411 -9.411 0.000) 13.310 8.798 ( 8.399 8.399 0.000) 11.878 9.275 ( 12.752 12.752 0.000) 18.034 9.407 ( 18.242 18.242 0.000) 25.798 11.448 ( 15.472 15.472 0.000) 21.881 12.500 ( -7.823 -7.823 0.000) 11.064 12.519 ( -8.820 -8.820 0.000) 12.474 12.625 ( -9.690 -9.690 0.000) 13.704 13.155 ( 5.912 5.912 0.000) 8.360 15.527 ( 25.401 25.401 0.000) 35.922 18.600 ( 5.549 5.549 0.000) 7.848 21.964 ( -1.170 -1.170 0.000) 1.655 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.177 3.776 0.000) 3.781 1.982 ( 6.996 -5.374 0.000) 8.822 2.754 ( -3.763 -3.379 0.000) 5.058 2.919 ( 9.241 8.501 0.000) 12.557 3.229 ( 2.981 6.859 0.000) 7.478 3.458 ( 0.463 -2.635 0.000) 2.676 4.549 ( -13.455 -14.301 0.000) 19.635 4.602 ( 9.855 15.466 0.000) 18.339 4.803 ( -6.690 -22.147 0.000) 23.135 5.790 ( 12.278 12.785 0.000) 17.726 6.593 ( -0.031 -17.838 0.000) 17.838 6.723 ( 9.818 -5.324 0.000) 11.169 7.931 ( -13.393 26.457 0.000) 29.654 8.179 ( -6.148 3.974 0.000) 7.321 8.386 ( -1.562 28.043 0.000) 28.087 8.742 ( 23.302 -5.024 0.000) 23.837 9.230 ( 27.141 1.890 0.000) 27.207 9.430 ( 5.108 21.215 0.000) 21.822 9.900 ( 24.690 10.385 0.000) 26.785 11.720 ( 11.715 9.709 0.000) 15.215 12.343 ( -10.729 -8.799 0.000) 13.875 12.347 ( -7.892 -7.677 0.000) 11.010 12.379 ( -9.452 -10.612 0.000) 14.211 13.358 ( 12.017 2.957 0.000) 12.376 16.001 ( 20.477 21.685 0.000) 29.826 18.683 ( 2.709 13.369 0.000) 13.641 21.952 ( -0.069 -0.693 0.000) 0.696 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.039 5.705 0.000) 5.705 2.146 ( 9.096 -10.122 0.000) 13.609 2.628 ( -8.489 -10.700 0.000) 13.658 3.054 ( 4.259 5.543 0.000) 6.990 3.244 ( -0.410 7.116 0.000) 7.127 3.490 ( 1.968 -1.374 0.000) 2.400 4.332 ( -7.593 -18.480 0.000) 19.979 4.694 ( -3.839 -27.645 0.000) 27.910 4.784 ( 7.258 21.288 0.000) 22.491 5.989 ( 7.048 11.892 0.000) 13.823 6.582 ( -0.684 -34.559 0.000) 34.566 6.920 ( 9.208 -18.559 0.000) 20.718 7.645 ( -12.975 25.237 0.000) 28.377 8.020 ( -7.050 -13.111 0.000) 14.887 8.381 ( 0.295 47.918 0.000) 47.919 9.165 ( 17.261 2.533 0.000) 17.446 9.488 ( 0.253 17.315 0.000) 17.317 9.676 ( 15.325 5.711 0.000) 16.354 10.306 ( 14.470 11.343 0.000) 18.386 11.918 ( 7.510 4.607 0.000) 8.811 12.102 ( -9.874 -10.109 0.000) 14.131 12.213 ( -5.064 -6.354 0.000) 8.126 12.270 ( -3.437 -5.734 0.000) 6.685 13.580 ( 8.828 -3.826 0.000) 9.622 16.323 ( 11.013 19.160 0.000) 22.099 18.715 ( 0.765 19.261 0.000) 19.276 21.957 ( 0.412 -0.350 0.000) 0.540 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 6.307 0.000) 6.307 2.290 ( 0.000 -7.831 0.000) 7.831 2.486 ( -0.000 -18.112 0.000) 18.112 3.096 ( 0.000 4.678 0.000) 4.678 3.238 ( 0.000 7.576 0.000) 7.576 3.512 ( -0.000 -0.821 0.000) 0.821 4.254 ( 0.000 -20.172 0.000) 20.172 4.655 ( 0.000 -29.106 0.000) 29.106 4.862 ( 0.000 23.473 0.000) 23.473 6.062 ( 0.000 11.446 0.000) 11.446 6.575 ( 0.000 -40.368 0.000) 40.368 7.038 ( 0.000 -30.414 0.000) 30.414 7.488 ( 0.000 31.902 0.000) 31.902 7.943 ( -0.000 -15.924 0.000) 15.924 8.385 ( 0.000 51.448 0.000) 51.448 9.411 ( -0.000 41.094 0.000) 41.094 9.425 ( 0.000 -20.384 0.000) 20.384 9.830 ( 0.000 7.090 0.000) 7.090 10.456 ( 0.000 11.476 0.000) 11.476 11.995 ( 0.000 -8.905 0.000) 8.905 12.000 ( 0.000 2.526 0.000) 2.526 12.157 ( 0.000 -5.667 0.000) 5.667 12.235 ( 0.000 -4.991 0.000) 4.991 13.675 ( 0.000 -6.629 0.000) 6.629 16.435 ( 0.000 18.288 0.000) 18.288 18.722 ( 0.000 21.493 0.000) 21.493 21.962 ( 0.000 -0.228 0.000) 0.228 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 2.204 2.204 0.000) 3.116 1.904 ( -2.040 -2.040 0.000) 2.885 2.620 ( -10.031 -10.031 0.000) 14.186 3.067 ( 5.983 5.983 0.000) 8.461 3.358 ( 4.581 4.581 0.000) 6.479 3.419 ( -0.376 -0.376 0.000) 0.531 4.247 ( -15.044 -15.044 0.000) 21.275 4.401 ( -16.014 -16.014 0.000) 22.647 4.938 ( 17.049 17.049 0.000) 24.110 6.035 ( 10.906 10.906 0.000) 15.423 6.200 ( -18.916 -18.916 0.000) 26.751 6.591 ( -6.139 -6.139 0.000) 8.682 7.934 ( -14.711 -14.711 0.000) 20.805 8.442 ( 0.052 0.052 0.000) 0.073 8.469 ( 5.960 5.960 0.000) 8.429 9.120 ( 23.347 23.347 0.000) 33.018 9.369 ( 17.313 17.313 0.000) 24.484 9.927 ( 19.354 19.354 0.000) 27.371 10.173 ( 18.349 18.349 0.000) 25.949 11.875 ( 5.939 5.939 0.000) 8.398 12.105 ( -12.149 -12.149 0.000) 17.182 12.194 ( -7.075 -7.075 0.000) 10.006 12.246 ( -4.637 -4.637 0.000) 6.557 13.428 ( 3.917 3.917 0.000) 5.539 16.405 ( 17.509 17.509 0.000) 24.761 18.916 ( 9.503 9.503 0.000) 13.440 21.949 ( 0.343 0.343 0.000) 0.485 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 0.839 3.198 0.000) 3.306 1.917 ( 3.911 -12.078 0.000) 12.695 2.362 ( -14.701 -15.967 0.000) 21.704 3.157 ( 2.939 4.443 0.000) 5.327 3.374 ( -0.598 4.681 0.000) 4.719 3.465 ( 2.304 -1.549 0.000) 2.777 3.986 ( -9.518 -14.102 0.000) 17.014 4.181 ( -6.286 -21.524 0.000) 22.423 5.245 ( 12.136 23.803 0.000) 26.718 5.877 ( -11.666 -32.492 0.000) 34.523 6.221 ( 6.733 9.880 0.000) 11.956 6.497 ( -3.082 -19.876 0.000) 20.113 7.663 ( -10.966 -19.508 0.000) 22.379 8.147 ( -11.511 21.621 0.000) 24.495 8.838 ( 13.519 -19.977 0.000) 24.121 9.312 ( 4.119 40.161 0.000) 40.372 9.822 ( 17.979 8.076 0.000) 19.709 10.155 ( 6.109 33.624 0.000) 34.175 10.557 ( 15.314 12.418 0.000) 19.716 11.896 ( -7.823 -9.804 0.000) 12.542 11.968 ( 3.360 0.767 0.000) 3.446 12.076 ( -4.309 -6.760 0.000) 8.017 12.175 ( -2.378 -3.672 0.000) 4.374 13.505 ( 3.231 -3.449 0.000) 4.726 16.681 ( 9.434 15.524 0.000) 18.166 19.060 ( 4.745 14.407 0.000) 15.168 21.960 ( 0.642 0.639 0.000) 0.906 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 3.478 0.000) 3.478 2.060 ( 0.001 -15.201 0.000) 15.201 2.098 ( -0.001 -20.231 0.000) 20.231 3.186 ( 0.000 4.045 0.000) 4.045 3.367 ( 0.000 3.890 0.000) 3.890 3.486 ( 0.000 -2.563 0.000) 2.563 3.889 ( 0.000 -13.644 0.000) 13.644 4.122 ( 0.000 -21.777 0.000) 21.777 5.377 ( 0.000 27.163 0.000) 27.163 5.756 ( 0.000 -37.562 0.000) 37.562 6.293 ( 0.000 9.635 0.000) 9.635 6.467 ( 0.000 -25.319 0.000) 25.319 7.542 ( -0.000 -22.349 0.000) 22.349 8.026 ( 0.000 21.598 0.000) 21.598 8.978 ( 0.000 -21.676 0.000) 21.676 9.353 ( -0.000 41.752 0.000) 41.752 10.005 ( 0.000 9.394 0.000) 9.394 10.215 ( -0.000 36.448 0.000) 36.448 10.716 ( 0.000 12.922 0.000) 12.922 11.813 ( 0.000 -8.738 0.000) 8.738 12.006 ( 0.000 -1.553 0.000) 1.553 12.029 ( 0.000 -6.554 0.000) 6.554 12.151 ( 0.000 -3.260 0.000) 3.260 13.540 ( 0.000 -6.429 0.000) 6.429 16.777 ( 0.000 14.840 0.000) 14.840 19.108 ( 0.000 16.193 0.000) 16.193 21.968 ( 0.000 0.744 0.000) 0.744 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 1.239 1.239 0.000) 1.752 1.705 ( -7.163 -7.163 0.000) 10.130 1.999 ( -18.529 -18.529 0.000) 26.204 3.227 ( 2.406 2.406 0.000) 3.403 3.399 ( -1.877 -1.877 0.000) 2.655 3.421 ( -2.458 -2.458 0.000) 3.476 3.806 ( -4.366 -4.366 0.000) 6.174 3.883 ( -7.426 -7.426 0.000) 10.502 5.330 ( -20.025 -20.025 0.000) 28.319 5.703 ( 20.060 20.060 0.000) 28.370 6.173 ( -11.566 -11.566 0.000) 16.357 6.386 ( 6.000 6.000 0.000) 8.485 7.273 ( -17.811 -17.811 0.000) 25.189 8.462 ( 0.648 0.648 0.000) 0.917 8.522 ( -1.390 -1.390 0.000) 1.966 9.916 ( 15.218 15.218 0.000) 21.521 9.994 ( 11.981 11.981 0.000) 16.944 10.679 ( 15.595 15.595 0.000) 22.055 10.789 ( 11.239 11.239 0.000) 15.895 11.728 ( -6.286 -6.286 0.000) 8.890 11.959 ( -4.375 -4.375 0.000) 6.188 11.966 ( -0.568 -0.568 0.000) 0.803 12.121 ( -1.768 -1.768 0.000) 2.500 13.449 ( -1.944 -1.944 0.000) 2.750 16.925 ( 8.383 8.383 0.000) 11.855 19.283 ( 7.504 7.504 0.000) 10.612 21.977 ( 0.807 0.807 0.000) 1.142 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 1.355 0.000) 1.355 1.702 ( 0.005 -17.239 0.000) 17.239 1.710 ( -0.005 -17.187 0.000) 17.187 3.251 ( 0.000 2.282 0.000) 2.282 3.363 ( 0.000 -2.952 0.000) 2.952 3.394 ( 0.000 -5.690 0.000) 5.690 3.761 ( -0.000 -0.468 0.000) 0.468 3.832 ( 0.000 -7.251 0.000) 7.251 5.121 ( 0.000 -23.387 0.000) 23.387 5.941 ( -0.000 28.481 0.000) 28.481 6.053 ( 0.000 -14.822 0.000) 14.822 6.451 ( 0.000 5.595 0.000) 5.595 7.055 ( -0.000 -25.754 0.000) 25.754 8.360 ( 0.000 11.408 0.000) 11.408 8.615 ( 0.000 -13.241 0.000) 13.241 10.014 ( -0.000 22.821 0.000) 22.821 10.175 ( 0.000 6.719 0.000) 6.719 10.807 ( -0.000 20.952 0.000) 20.952 10.937 ( 0.000 8.195 0.000) 8.195 11.662 ( 0.000 -5.741 0.000) 5.741 11.913 ( 0.000 -4.475 0.000) 4.475 11.959 ( 0.000 -2.488 0.000) 2.488 12.103 ( 0.000 -1.540 0.000) 1.540 13.429 ( 0.000 -4.227 0.000) 4.227 17.011 ( 0.000 8.021 0.000) 8.021 19.359 ( 0.000 8.486 0.000) 8.486 21.986 ( 0.000 0.866 0.000) 0.866 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 0.000) 0.000 6.509 ( -0.002 -0.002 0.000) 0.002 6.509 ( -0.000 -0.000 0.000) 0.000 6.516 ( 0.002 0.002 0.000) 0.002 8.477 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 11.023 ( 0.000 0.000 0.000) 0.000 11.023 ( 0.000 0.000 0.000) 0.000 11.601 ( 0.000 0.000 0.000) 0.000 11.865 ( 0.000 0.000 0.000) 0.000 11.930 ( 0.000 0.000 0.000) 0.000 12.087 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 0.000) 0.000 17.092 ( 0.000 0.000 0.000) 0.000 19.445 ( 0.000 0.000 0.000) 0.000 21.996 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 -0.000 30.878) 30.878 0.642 ( -0.000 0.000 30.878) 30.878 1.118 ( -0.000 -0.000 52.892) 52.892 2.462 ( 0.000 -0.000 -7.150) 7.150 2.462 ( -0.000 0.000 -7.150) 7.150 3.631 ( -0.000 -0.000 -2.269) 2.269 4.344 ( 0.000 0.000 -13.235) 13.235 4.344 ( 0.000 0.000 -13.235) 13.235 4.442 ( -0.000 -0.000 16.427) 16.427 4.906 ( -0.000 0.000 11.412) 11.412 4.906 ( 0.000 0.000 11.412) 11.412 5.769 ( 0.000 0.000 -18.224) 18.224 6.719 ( 0.000 0.000 -8.264) 8.264 7.026 ( 0.000 0.000 1.601) 1.601 7.026 ( -0.000 -0.000 1.601) 1.601 8.368 ( 0.000 -0.000 -0.578) 0.578 8.368 ( 0.000 0.000 -0.578) 0.578 8.400 ( 0.000 0.000 8.780) 8.780 8.643 ( -0.000 0.000 -0.515) 0.515 8.643 ( -0.000 0.000 -0.515) 0.515 12.439 ( 0.000 0.000 -1.052) 1.052 13.233 ( 0.000 0.000 0.063) 0.063 13.233 ( 0.000 0.000 0.063) 0.063 13.269 ( -0.000 -0.000 -0.077) 0.077 13.269 ( -0.000 -0.000 -0.077) 0.077 14.302 ( -0.000 -0.000 1.754) 1.754 23.803 ( 0.000 0.000 1.955) 1.955 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 16.307 0.000 26.454) 31.076 1.033 ( 29.884 0.000 17.430) 34.596 1.591 ( 42.124 0.000 27.563) 50.340 2.484 ( 2.117 0.000 -5.874) 6.244 2.499 ( -0.150 0.000 2.308) 2.313 2.949 ( -29.749 0.000 19.695) 35.678 4.417 ( 6.734 0.000 -12.800) 14.464 4.475 ( 4.468 0.000 6.690) 8.045 4.733 ( -16.081 0.000 9.928) 18.899 4.837 ( 28.493 0.000 -11.240) 30.630 4.983 ( 7.611 0.000 10.807) 13.219 5.464 ( 18.530 0.000 4.785) 19.138 6.543 ( -6.765 0.000 -4.085) 7.903 7.096 ( 6.801 0.000 1.474) 6.959 7.228 ( 8.141 0.000 -4.439) 9.273 8.189 ( 3.749 0.000 -10.291) 10.952 8.400 ( 3.247 0.000 -0.282) 3.259 8.692 ( 4.928 0.000 -0.721) 4.981 9.036 ( 31.384 0.000 10.416) 33.067 9.436 ( 27.353 0.000 -5.326) 27.866 11.913 ( -4.346 0.000 16.948) 17.497 13.196 ( -3.674 0.000 0.040) 3.674 13.223 ( -4.520 0.000 -0.061) 4.521 13.416 ( 14.344 0.000 -1.037) 14.382 14.004 ( -5.370 0.000 -17.643) 18.442 15.921 ( 107.921 0.000 -107.038) 152.000 23.219 ( -36.845 0.000 36.672) 51.984 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 15.480 0.000 15.263) 21.739 1.633 ( 27.339 0.000 7.596) 28.375 2.245 ( -10.246 0.000 14.340) 17.624 2.398 ( 25.428 0.000 8.318) 26.754 2.546 ( 4.078 0.000 -2.869) 4.986 2.863 ( 13.260 0.000 0.492) 13.269 4.452 ( -8.340 0.000 0.032) 8.340 4.581 ( 0.767 0.000 -4.312) 4.380 4.588 ( 9.527 0.000 -10.621) 14.268 5.203 ( 13.647 0.000 8.546) 16.102 5.291 ( 17.112 0.000 9.228) 19.442 6.186 ( 44.396 0.000 2.441) 44.463 6.605 ( 11.746 0.000 -3.668) 12.306 7.260 ( -1.256 0.000 -9.972) 10.051 7.284 ( 11.202 0.000 1.073) 11.253 8.473 ( 21.010 0.000 -14.046) 25.272 8.504 ( 7.214 0.000 0.475) 7.229 8.844 ( 10.239 0.000 -1.180) 10.307 9.475 ( 5.960 0.000 31.087) 31.654 9.923 ( 31.900 0.000 0.907) 31.913 12.071 ( 16.505 0.000 5.918) 17.534 13.087 ( -7.072 0.000 -0.031) 7.072 13.089 ( -8.644 0.000 -0.007) 8.644 13.621 ( -8.470 0.000 -16.502) 18.549 13.995 ( 20.296 0.000 5.689) 21.078 17.252 ( 35.148 0.000 -79.683) 87.091 22.648 ( -20.384 0.000 34.689) 40.235 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -3.506 0.000 7.290) 8.089 2.082 ( 16.524 0.000 1.965) 16.640 2.179 ( 8.479 0.000 4.613) 9.652 2.656 ( 7.052 0.000 0.309) 7.059 2.754 ( 10.797 0.000 -6.209) 12.455 3.244 ( 18.754 0.000 2.578) 18.931 4.320 ( -4.163 0.000 0.950) 4.270 4.536 ( -5.089 0.000 -18.213) 18.911 4.781 ( 9.234 0.000 -7.374) 11.817 5.499 ( 14.712 0.000 5.706) 15.780 5.628 ( 17.749 0.000 26.911) 32.238 6.707 ( -6.360 0.000 -4.943) 8.055 7.035 ( 36.887 0.000 2.162) 36.950 7.459 ( 23.102 0.000 -8.329) 24.558 7.520 ( 11.455 0.000 0.464) 11.464 8.696 ( 11.794 0.000 1.346) 11.870 8.873 ( 14.123 0.000 -6.130) 15.396 9.102 ( 15.132 0.000 -1.577) 15.214 9.517 ( 4.205 0.000 17.253) 17.758 10.603 ( 33.166 0.000 10.065) 34.659 12.503 ( 24.527 0.000 1.364) 24.565 12.878 ( -11.948 0.000 0.081) 11.949 12.919 ( -9.463 0.000 -0.145) 9.464 13.292 ( -18.433 0.000 -14.292) 23.325 14.591 ( 32.570 0.000 6.826) 33.278 17.662 ( 9.773 0.000 -46.648) 47.661 22.340 ( -11.278 0.000 22.422) 25.099 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -9.429 0.000 5.343) 10.837 2.305 ( 6.562 0.000 -0.101) 6.562 2.452 ( 15.017 0.000 -6.842) 16.502 2.820 ( 8.307 0.000 1.185) 8.392 2.927 ( 6.949 0.000 -5.722) 9.001 3.488 ( 5.020 0.000 -8.800) 10.131 4.283 ( -1.022 0.000 -10.165) 10.216 4.432 ( -2.965 0.000 -9.643) 10.089 4.948 ( 7.067 0.000 -4.763) 8.523 5.765 ( 11.113 0.000 3.743) 11.726 5.999 ( 18.137 0.000 37.661) 41.801 6.492 ( -11.794 0.000 -3.662) 12.349 7.620 ( 21.122 0.000 3.228) 21.367 7.723 ( 8.315 0.000 -0.048) 8.316 7.972 ( 23.864 0.000 -5.089) 24.401 8.932 ( -5.766 0.000 14.469) 15.576 8.965 ( 14.115 0.000 1.936) 14.247 9.435 ( 17.024 0.000 -1.765) 17.115 9.771 ( 18.494 0.000 -13.160) 22.698 11.227 ( 28.089 0.000 13.270) 31.066 12.621 ( -13.031 0.000 0.218) 13.032 12.719 ( -9.929 0.000 -0.303) 9.933 12.763 ( -11.446 0.000 -2.666) 11.752 13.183 ( 19.348 0.000 -9.797) 21.687 15.197 ( 25.905 0.000 5.124) 26.407 17.747 ( 0.266 0.000 -24.695) 24.696 22.169 ( -6.018 0.000 12.793) 14.138 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -5.822 0.000 4.496) 7.356 2.386 ( 2.169 0.000 0.183) 2.177 2.717 ( 10.364 0.000 -11.095) 15.183 2.958 ( 4.901 0.000 0.280) 4.909 3.036 ( 3.799 0.000 -4.760) 6.090 3.494 ( -2.507 0.000 -18.419) 18.588 4.214 ( -4.341 0.000 -39.507) 39.745 4.462 ( 3.539 0.000 17.685) 18.035 5.058 ( 3.736 0.000 -3.222) 4.933 5.935 ( 5.671 0.000 2.707) 6.284 6.294 ( -6.910 0.000 -1.645) 7.103 6.315 ( 11.853 0.000 47.250) 48.714 7.849 ( 4.174 0.000 -0.286) 4.184 7.914 ( 8.924 0.000 3.198) 9.479 8.352 ( 13.347 0.000 -2.901) 13.658 8.772 ( -8.003 0.000 14.969) 16.974 9.222 ( 10.129 0.000 2.181) 10.361 9.745 ( 12.350 0.000 -1.844) 12.487 10.124 ( 14.228 0.000 -24.660) 28.470 11.710 ( 19.264 0.000 15.891) 24.972 12.383 ( -9.548 0.000 0.383) 9.556 12.441 ( -15.673 0.000 -3.848) 16.139 12.542 ( -6.851 0.000 -0.467) 6.867 13.622 ( 18.169 0.000 -8.959) 20.257 15.596 ( 13.217 0.000 2.483) 13.448 17.719 ( -2.096 0.000 -10.257) 10.469 22.086 ( -2.464 0.000 6.822) 7.253 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 0.000 4.339) 4.339 2.407 ( 0.000 0.000 0.452) 0.452 2.831 ( 0.000 0.000 -10.588) 10.588 3.008 ( 0.000 0.000 -0.186) 0.186 3.075 ( 0.000 0.000 -4.537) 4.537 3.456 ( 0.000 0.000 -22.869) 22.869 4.164 ( 0.000 0.000 -43.770) 43.770 4.504 ( 0.000 0.000 20.589) 20.589 5.096 ( 0.000 0.000 -2.717) 2.717 5.992 ( 0.000 0.000 2.385) 2.385 6.222 ( 0.000 0.000 -0.449) 0.449 6.443 ( 0.000 0.000 51.381) 51.381 7.891 ( 0.000 0.000 -0.343) 0.343 8.002 ( 0.000 0.000 2.697) 2.697 8.497 ( 0.000 0.000 -1.642) 1.642 8.673 ( 0.000 0.000 12.588) 12.588 9.331 ( 0.000 0.000 2.245) 2.245 9.879 ( 0.000 0.000 -1.884) 1.884 10.278 ( 0.000 0.000 -28.199) 28.199 11.953 ( 0.000 0.000 24.258) 24.258 12.229 ( 0.000 0.000 -10.104) 10.104 12.279 ( 0.000 0.000 0.474) 0.474 12.469 ( 0.000 0.000 -0.545) 0.545 13.817 ( 0.000 0.000 -9.854) 9.854 15.728 ( 0.000 0.000 1.082) 1.082 17.694 ( 0.000 0.000 -4.739) 4.739 22.062 ( 0.000 0.000 4.784) 4.784 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 16.134 16.134 14.179) 26.864 1.140 ( 12.228 12.228 25.880) 31.126 2.038 ( 33.158 33.158 13.889) 48.907 2.435 ( -7.630 -7.630 14.672) 18.213 2.554 ( 4.461 4.461 -5.711) 8.510 2.777 ( -6.544 -6.544 7.555) 11.947 4.418 ( 3.517 3.517 -7.078) 8.651 4.578 ( -9.750 -9.750 6.189) 15.114 4.778 ( 15.050 15.050 5.891) 22.084 4.884 ( 9.850 9.850 -12.864) 18.961 5.245 ( 15.881 15.881 11.078) 25.043 5.561 ( 20.772 20.772 1.251) 29.403 6.368 ( -8.787 -8.787 -0.482) 12.436 7.012 ( -0.992 -0.992 -4.040) 4.276 7.507 ( 15.259 15.259 -4.220) 21.988 8.225 ( 6.000 6.000 -10.812) 13.744 8.494 ( 5.768 5.768 -0.297) 8.163 8.661 ( 0.811 0.811 -0.122) 1.154 9.311 ( 17.140 17.140 23.235) 33.576 9.641 ( 17.733 17.733 -4.405) 25.462 11.942 ( 5.286 5.286 11.273) 13.527 13.124 ( -5.264 -5.264 -0.022) 7.445 13.164 ( -5.042 -5.042 0.117) 7.131 13.561 ( 11.703 11.703 -4.213) 17.078 13.944 ( -4.836 -4.836 -9.707) 11.875 16.687 ( 51.010 51.010 -103.137) 125.863 22.941 ( -20.879 -20.879 39.562) 49.366 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 11.068 7.599 13.295) 18.895 1.577 ( 22.349 -1.512 8.528) 23.969 2.217 ( -7.921 -3.050 16.449) 18.510 2.545 ( 10.222 8.958 -3.392) 14.008 2.661 ( 9.262 8.979 -3.337) 13.325 2.934 ( 19.304 9.603 5.110) 22.157 4.411 ( -6.181 -3.095 2.970) 7.523 4.520 ( 4.835 0.833 -13.595) 14.453 4.871 ( 2.085 18.099 -3.464) 18.545 5.263 ( 18.834 2.642 9.459) 21.241 5.545 ( 15.291 25.354 9.655) 31.142 6.275 ( 40.126 9.351 -1.209) 41.219 6.370 ( 10.683 -14.055 0.264) 17.656 7.070 ( 6.701 -3.361 -9.882) 12.403 7.706 ( 5.620 22.998 -3.531) 23.937 8.478 ( 16.892 1.765 -11.718) 20.634 8.622 ( 7.670 8.701 -0.004) 11.599 8.779 ( 11.334 -4.809 0.792) 12.338 9.459 ( 0.046 -2.442 31.571) 31.666 10.167 ( 30.771 21.528 1.576) 37.587 12.160 ( 16.030 8.411 4.510) 18.656 13.000 ( -7.098 -7.341 -0.173) 10.213 13.028 ( -8.352 -5.484 0.280) 9.995 13.560 ( -13.701 -7.159 -16.700) 22.757 14.131 ( 25.237 14.102 7.500) 29.866 17.461 ( 25.162 17.189 -71.584) 77.800 22.559 ( -15.864 -7.888 31.957) 36.539 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -4.829 0.550 7.231) 8.712 1.953 ( 15.163 -7.160 0.210) 16.770 2.282 ( 12.891 6.631 7.054) 16.121 2.655 ( 4.832 2.428 -1.108) 5.520 2.851 ( 8.318 5.861 -5.224) 11.438 3.300 ( 13.252 4.292 -0.847) 13.955 4.336 ( -1.250 2.234 4.769) 5.412 4.524 ( -4.937 -0.271 -22.022) 22.570 4.968 ( 8.339 13.776 -3.737) 16.531 5.632 ( 18.420 3.251 23.262) 29.849 5.850 ( 14.935 28.457 8.367) 33.210 6.510 ( 0.809 -12.830 -4.915) 13.763 7.062 ( 32.437 3.997 1.071) 32.700 7.336 ( 19.949 -5.950 -8.528) 22.496 7.821 ( 6.661 22.299 -0.398) 23.276 8.771 ( 10.822 -1.286 -6.113) 12.496 8.859 ( 16.331 4.914 -3.367) 17.383 9.052 ( 10.795 -3.257 6.976) 13.259 9.478 ( 7.063 -4.414 17.025) 18.953 10.778 ( 29.148 15.659 7.604) 33.950 12.556 ( 21.256 4.877 1.210) 21.842 12.826 ( -10.885 -5.293 0.116) 12.104 12.844 ( -8.687 -6.328 -0.059) 10.747 13.221 ( -17.108 -6.781 -13.972) 23.106 14.733 ( 31.533 13.671 7.391) 35.155 17.780 ( 8.562 10.765 -43.608) 45.725 22.302 ( -9.897 -3.490 20.959) 23.439 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -7.719 2.239 4.938) 9.433 2.206 ( 9.750 -6.809 -4.393) 12.678 2.565 ( 12.820 8.150 -1.784) 15.296 2.777 ( 7.358 -1.893 0.851) 7.645 2.991 ( 5.344 4.413 -3.998) 8.002 3.442 ( 1.591 -3.411 -10.522) 11.175 4.329 ( -2.904 3.923 -17.356) 18.029 4.406 ( -2.351 -1.111 -1.942) 3.246 5.159 ( 9.213 13.210 -3.877) 16.566 6.003 ( 17.744 1.037 35.073) 39.320 6.128 ( 11.909 31.402 5.412) 34.017 6.413 ( -7.789 -1.230 -4.988) 9.331 7.552 ( 16.704 -6.005 2.814) 17.973 7.766 ( 20.054 -15.033 -4.273) 25.425 7.961 ( 6.492 19.883 0.089) 20.916 8.856 ( -4.836 -5.091 11.646) 13.599 9.146 ( 12.661 11.704 4.679) 17.865 9.297 ( 17.538 -9.815 -6.020) 20.980 9.790 ( 19.357 -0.334 -6.474) 20.413 11.329 ( 25.045 9.342 10.372) 28.673 12.589 ( -11.894 -3.168 0.373) 12.315 12.645 ( -8.960 -6.266 -0.264) 10.937 12.718 ( -13.654 -4.911 -3.136) 14.846 13.193 ( 20.081 1.053 -9.041) 22.048 15.318 ( 24.997 11.671 5.680) 28.166 17.865 ( 0.906 11.057 -23.839) 26.294 22.149 ( -5.476 -1.849 12.209) 13.508 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -4.505 5.152 3.893) 7.874 2.345 ( 4.163 -3.865 -3.869) 6.873 2.776 ( 8.163 5.252 -7.258) 12.120 2.929 ( 6.823 -3.105 0.655) 7.525 3.058 ( 1.100 1.785 -2.340) 3.142 3.414 ( -2.942 -4.903 -18.218) 19.094 4.212 ( -5.397 -0.790 -39.625) 39.999 4.441 ( 2.531 1.350 17.199) 17.437 5.307 ( 5.155 12.149 -4.110) 13.822 6.258 ( -4.050 4.384 2.043) 6.309 6.313 ( 10.847 6.608 35.299) 37.515 6.321 ( 5.697 28.733 9.884) 30.915 7.780 ( 6.814 -13.495 3.023) 15.417 8.058 ( 4.231 16.597 -0.706) 17.142 8.094 ( 10.620 -18.917 -1.734) 21.764 8.699 ( -7.916 -6.408 14.618) 17.816 9.390 ( 9.762 11.121 1.113) 14.840 9.620 ( 12.502 -7.985 -7.790) 16.755 10.141 ( 13.764 -0.255 -15.143) 20.465 11.764 ( 17.612 4.912 12.515) 22.157 12.373 ( -9.060 -1.324 0.527) 9.171 12.393 ( -14.276 -4.466 -2.687) 15.197 12.494 ( -6.343 -4.483 -0.880) 7.817 13.608 ( 16.797 -1.421 -8.754) 18.994 15.704 ( 12.835 10.403 3.166) 16.822 17.853 ( -1.341 12.688 -10.570) 16.568 22.073 ( -2.253 -1.161 6.656) 7.123 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 6.361 3.637) 7.327 2.385 ( 0.000 -2.259 -3.028) 3.778 2.869 ( 0.000 3.791 -7.970) 8.826 3.032 ( 0.000 -6.236 -1.690) 6.461 3.033 ( -0.000 2.448 0.531) 2.505 3.375 ( 0.000 -3.986 -22.286) 22.639 4.154 ( 0.000 -1.310 -41.896) 41.917 4.469 ( 0.000 0.820 17.805) 17.823 5.360 ( 0.000 11.114 -4.308) 11.920 6.205 ( 0.000 7.468 0.114) 7.468 6.381 ( 0.000 36.144 3.569) 36.319 6.438 ( 0.000 -0.500 49.401) 49.404 7.847 ( 0.000 -15.924 2.712) 16.153 8.095 ( -0.000 18.900 -0.643) 18.911 8.211 ( 0.000 -23.881 -1.181) 23.910 8.608 ( 0.000 -6.254 12.559) 14.030 9.494 ( 0.000 10.943 0.609) 10.960 9.753 ( 0.000 -8.064 -7.641) 11.109 10.289 ( 0.000 -0.688 -18.375) 18.388 11.998 ( -0.000 3.989 21.522) 21.888 12.181 ( 0.000 -4.389 -9.687) 10.635 12.282 ( 0.000 -0.159 0.469) 0.495 12.427 ( 0.000 -3.895 -0.796) 3.975 13.788 ( 0.000 -2.832 -9.530) 9.942 15.832 ( 0.000 10.055 1.880) 10.229 17.836 ( 0.000 13.512 -5.527) 14.599 22.051 ( 0.000 -0.963 4.741) 4.837 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 1.096 1.096 10.703) 10.815 1.649 ( 9.078 9.078 4.596) 13.636 2.224 ( 5.929 5.929 10.875) 13.732 2.682 ( 4.208 4.208 -3.876) 7.103 2.802 ( 7.322 7.322 -3.234) 10.848 3.205 ( 12.462 12.462 0.712) 17.638 4.377 ( 0.280 0.280 6.221) 6.234 4.566 ( 2.310 2.310 -20.127) 20.391 5.090 ( 1.079 1.079 -1.556) 2.179 5.438 ( 14.159 14.159 16.612) 26.018 6.043 ( 20.831 20.831 7.537) 30.408 6.207 ( 2.964 2.964 2.174) 4.721 6.735 ( 32.244 32.244 -3.992) 45.774 7.136 ( 9.601 9.601 -13.783) 19.348 8.065 ( 10.368 10.368 -8.114) 16.757 8.627 ( 11.587 11.587 -4.219) 16.921 8.707 ( 2.359 2.359 2.622) 4.243 8.814 ( 10.210 10.210 0.002) 14.439 9.369 ( -5.927 -5.927 31.272) 32.376 10.664 ( 25.393 25.393 3.211) 36.055 12.389 ( 13.856 13.856 2.168) 19.716 12.835 ( -8.569 -8.569 -0.394) 12.125 12.887 ( -8.255 -8.255 0.694) 11.695 13.335 ( -14.256 -14.256 -14.788) 25.003 14.546 ( 25.858 25.858 8.385) 37.518 17.805 ( 15.017 15.017 -53.741) 57.785 22.378 ( -9.098 -9.098 25.084) 28.191 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -4.493 -0.022 6.326) 7.760 1.864 ( 11.004 -1.432 0.877) 11.131 2.446 ( 14.037 9.641 3.896) 17.469 2.738 ( 2.192 4.582 -0.930) 5.164 2.964 ( 7.782 5.971 -2.906) 10.230 3.365 ( 3.716 1.657 -6.559) 7.719 4.417 ( 3.220 5.368 10.728) 12.421 4.532 ( -6.773 0.543 -25.775) 26.655 5.094 ( 2.170 -4.018 -2.752) 5.332 5.714 ( 13.659 4.430 24.329) 28.250 6.391 ( 11.688 6.781 -0.639) 13.527 6.433 ( 18.669 16.984 5.258) 25.780 7.331 ( 21.019 26.383 -2.341) 33.813 7.381 ( 11.705 12.794 -11.404) 20.754 8.225 ( 8.837 11.764 -5.893) 15.849 8.744 ( 7.795 5.646 -3.879) 10.378 8.900 ( 6.573 -2.521 8.620) 11.129 9.098 ( 11.159 7.063 7.874) 15.375 9.347 ( 12.483 -6.810 12.775) 19.116 11.144 ( 21.985 18.702 4.681) 29.241 12.642 ( -2.464 -3.188 0.153) 4.032 12.689 ( -0.783 -3.354 0.481) 3.477 12.711 ( -4.436 -5.739 0.984) 7.320 13.053 ( -9.120 -7.791 -13.466) 18.034 15.113 ( 28.739 22.969 8.096) 37.670 18.040 ( 8.352 13.723 -35.840) 39.275 22.213 ( -6.979 -4.897 17.278) 19.267 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -3.917 3.861 4.034) 6.821 2.074 ( 9.643 -5.913 -3.762) 11.921 2.714 ( 10.778 3.599 -1.020) 11.409 2.785 ( 3.030 4.528 0.277) 5.455 3.087 ( 3.925 5.383 -2.082) 6.980 3.390 ( -0.307 -1.356 -10.715) 10.805 4.338 ( -10.321 -2.587 -28.375) 30.304 4.495 ( 3.799 8.605 10.923) 14.415 5.154 ( 2.421 -13.722 -3.718) 14.422 6.009 ( 15.273 0.052 30.277) 33.911 6.602 ( 8.497 16.659 -4.007) 19.125 6.794 ( 16.857 17.024 6.248) 24.759 7.502 ( 1.823 3.231 -4.609) 5.916 7.577 ( 4.839 11.715 0.211) 12.677 8.416 ( 7.987 19.217 -1.711) 20.881 8.750 ( -8.228 -2.242 16.379) 18.466 9.100 ( 15.576 -6.355 -7.918) 18.593 9.357 ( 16.518 5.524 3.170) 17.703 9.766 ( 21.741 0.668 -0.911) 21.770 11.552 ( 18.396 11.405 5.444) 22.319 12.483 ( -8.587 -7.464 -0.260) 11.381 12.510 ( -9.306 -6.446 0.594) 11.336 12.567 ( -14.150 -9.627 -2.895) 17.357 13.226 ( 18.250 2.190 -7.932) 20.020 15.643 ( 22.606 19.639 6.405) 30.622 18.154 ( 3.381 16.548 -21.111) 27.036 22.101 ( -4.116 -2.652 10.625) 11.699 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -2.038 7.147 3.083) 8.046 2.242 ( 6.644 -6.059 -7.063) 11.434 2.797 ( 0.937 -8.411 -0.854) 8.506 2.914 ( 5.866 6.359 -2.852) 9.109 3.118 ( -0.342 4.621 -0.353) 4.647 3.382 ( -0.116 1.471 -12.695) 12.780 4.160 ( -6.514 -4.609 -33.370) 34.311 4.562 ( 2.537 10.007 11.237) 15.259 5.177 ( 0.168 -20.568 -3.729) 20.904 6.294 ( 11.712 -0.660 37.266) 39.068 6.719 ( 3.158 31.556 -2.156) 31.787 7.103 ( 13.494 17.159 5.657) 22.550 7.473 ( -4.384 1.719 -0.054) 4.709 7.633 ( 1.867 -16.610 0.580) 16.725 8.455 ( -4.789 -1.179 7.639) 9.093 8.641 ( 0.040 20.771 6.297) 21.704 9.387 ( 11.114 -8.052 -13.730) 19.413 9.661 ( 11.520 6.812 1.808) 13.504 10.129 ( 13.282 1.841 -4.723) 14.216 11.871 ( 12.802 4.544 4.754) 14.392 12.269 ( -11.923 -6.864 0.944) 13.790 12.326 ( -6.465 -4.011 0.496) 7.624 12.382 ( -5.131 -6.003 -0.992) 7.959 13.566 ( 13.340 -2.733 -8.198) 15.895 15.993 ( 11.738 17.482 4.205) 21.472 18.192 ( 0.779 19.829 -10.707) 22.549 22.044 ( -1.687 -1.535 6.146) 6.556 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 8.331 2.848) 8.804 2.316 ( 0.000 -4.511 -8.152) 9.317 2.804 ( 0.000 -14.614 -1.665) 14.708 2.971 ( 0.000 5.679 -3.770) 6.817 3.109 ( -0.000 5.217 1.016) 5.315 3.382 ( -0.000 3.347 -13.224) 13.641 4.093 ( 0.000 -5.233 -35.278) 35.664 4.588 ( 0.000 10.540 10.843) 15.122 5.176 ( 0.000 -22.762 -3.646) 23.052 6.424 ( 0.000 -0.826 41.795) 41.803 6.745 ( 0.000 37.780 -1.066) 37.795 7.315 ( 0.000 52.890 4.422) 53.075 7.352 ( -0.000 -32.457 2.434) 32.548 7.655 ( 0.000 -29.722 -0.252) 29.723 8.382 ( -0.000 -9.263 9.485) 13.258 8.656 ( -0.000 29.500 1.413) 29.534 9.504 ( 0.000 -8.464 -14.294) 16.612 9.780 ( 0.000 7.157 1.459) 7.304 10.269 ( 0.000 1.549 -6.561) 6.741 12.061 ( -0.000 -7.224 -9.227) 11.719 12.085 ( 0.000 3.919 16.283) 16.748 12.256 ( 0.000 -2.815 0.757) 2.915 12.329 ( 0.000 -5.326 -1.045) 5.427 13.708 ( 0.000 -4.940 -8.686) 9.993 16.111 ( 0.000 16.819 3.165) 17.114 18.198 ( 0.000 21.238 -6.784) 22.296 22.028 ( 0.000 -1.194 4.558) 4.712 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.310 -0.310 4.610) 4.630 1.885 ( 3.109 3.109 1.144) 4.543 2.638 ( 7.748 7.748 -2.618) 11.265 2.816 ( 3.761 3.761 1.344) 5.486 3.101 ( 7.070 7.070 -1.797) 10.158 3.375 ( -0.127 -0.127 -8.147) 8.149 4.485 ( -6.809 -6.809 -23.672) 25.556 4.525 ( 4.187 4.187 8.553) 10.402 4.934 ( -6.723 -6.723 -1.360) 9.605 5.823 ( 7.410 7.410 19.562) 22.192 6.531 ( 7.222 7.222 -0.133) 10.214 6.645 ( 5.511 5.511 7.952) 11.135 7.749 ( 16.849 16.849 -12.971) 27.129 7.992 ( 28.688 28.688 -2.246) 40.633 8.273 ( 1.945 1.945 -12.574) 12.871 8.861 ( -6.212 -6.212 26.000) 27.444 8.908 ( 8.794 8.794 7.881) 14.724 9.278 ( 9.509 9.509 1.304) 13.511 9.392 ( 17.829 17.829 -1.409) 25.253 11.488 ( 15.060 15.060 3.045) 21.514 12.483 ( -8.262 -8.262 -0.973) 11.725 12.540 ( -8.403 -8.403 1.321) 11.956 12.604 ( -11.457 -11.457 -1.829) 16.305 13.058 ( 8.375 8.375 -8.869) 14.797 15.609 ( 24.887 24.887 7.706) 36.029 18.299 ( 11.484 11.484 -26.112) 30.751 22.119 ( -4.193 -4.193 12.726) 14.039 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.229 3.719 3.512) 5.120 1.974 ( 5.506 -4.004 -0.868) 6.863 2.690 ( -2.222 -4.266 -5.333) 7.182 2.930 ( 6.675 7.408 0.708) 9.997 3.214 ( 3.387 7.048 -1.246) 7.918 3.383 ( 1.505 0.329 -6.411) 6.594 4.252 ( -13.434 -6.106 -21.558) 26.125 4.583 ( 1.058 -9.836 -4.086) 10.703 4.893 ( 1.387 0.857 9.041) 9.187 6.027 ( 12.358 2.119 16.949) 21.083 6.612 ( 0.760 -15.997 1.351) 16.072 6.784 ( 8.781 -5.324 6.959) 12.405 7.798 ( -8.360 24.169 -8.846) 27.061 8.228 ( 0.917 22.391 1.612) 22.467 8.512 ( 4.623 10.891 2.278) 12.049 8.742 ( 7.174 -7.846 8.500) 13.611 9.250 ( 17.751 15.871 1.377) 23.851 9.444 ( 11.305 12.781 1.728) 17.151 9.882 ( 24.234 9.643 -1.644) 26.134 11.750 ( 10.833 7.654 0.936) 13.297 12.327 ( -8.311 -7.931 -0.211) 11.490 12.342 ( -11.178 -10.472 -0.756) 15.336 12.381 ( -7.238 -7.261 0.924) 10.294 13.281 ( 12.197 3.276 -7.241) 14.558 16.067 ( 19.529 21.264 6.141) 29.517 18.493 ( 7.638 16.227 -16.706) 24.510 22.051 ( -2.470 -2.152 8.413) 9.028 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.142 6.002 3.166) 6.787 2.102 ( 6.871 -7.979 -4.901) 11.615 2.589 ( -6.903 -11.624 -3.337) 13.925 3.039 ( 3.774 5.597 -1.285) 6.871 3.240 ( 0.031 6.959 -0.227) 6.963 3.429 ( 2.264 2.319 -5.293) 6.206 4.023 ( -8.272 -8.758 -23.028) 25.989 4.578 ( -0.888 -22.448 -6.749) 23.458 4.941 ( 2.418 13.568 9.537) 16.760 6.279 ( 11.094 -0.855 21.527) 24.232 6.606 ( -0.685 -34.201 2.216) 34.280 6.962 ( 8.033 -17.137 5.025) 19.582 7.593 ( -9.984 25.235 -4.092) 27.445 8.131 ( -7.804 -5.651 8.919) 13.129 8.470 ( -1.395 40.912 8.683) 41.846 9.061 ( 15.349 -8.305 -10.423) 20.328 9.404 ( 1.460 30.426 -4.873) 30.848 9.762 ( 13.809 5.246 5.693) 15.831 10.275 ( 13.834 11.303 -2.650) 18.060 11.900 ( 2.817 -2.646 -5.951) 7.096 12.147 ( -4.454 -4.357 8.301) 10.379 12.216 ( -4.462 -6.402 0.061) 7.804 12.267 ( -3.939 -5.390 -0.018) 6.676 13.502 ( 8.673 -3.397 -7.411) 11.903 16.370 ( 10.245 18.952 4.350) 21.979 18.607 ( 3.674 20.230 -9.648) 22.712 22.018 ( -0.926 -0.950 5.279) 5.443 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 6.697 3.122) 7.389 2.200 ( 0.000 -7.323 -9.311) 11.845 2.487 ( -0.000 -16.615 0.302) 16.617 3.077 ( 0.000 4.723 -1.763) 5.041 3.239 ( 0.000 7.041 0.094) 7.042 3.454 ( -0.000 2.951 -5.157) 5.942 3.938 ( 0.000 -9.662 -23.549) 25.454 4.567 ( 0.000 -25.770 -6.136) 26.491 4.968 ( 0.000 17.300 7.454) 18.837 6.404 ( 0.000 -1.514 25.812) 25.856 6.598 ( 0.000 -40.472 2.199) 40.532 7.060 ( 0.000 -27.982 3.461) 28.195 7.471 ( 0.000 31.766 -1.402) 31.797 8.034 ( -0.000 -13.206 8.031) 15.456 8.461 ( 0.000 48.450 7.286) 48.995 9.245 ( -0.000 -17.125 -15.404) 23.034 9.393 ( 0.000 40.310 -1.741) 40.347 9.904 ( 0.000 6.673 5.386) 8.576 10.418 ( 0.000 11.832 -3.266) 12.275 11.899 ( -0.000 -8.644 -8.720) 12.278 12.133 ( 0.000 0.527 12.079) 12.090 12.165 ( 0.000 -5.819 0.475) 5.839 12.227 ( 0.000 -4.709 -0.553) 4.741 13.595 ( 0.000 -6.052 -7.587) 9.705 16.474 ( 0.000 18.208 3.565) 18.554 18.643 ( 0.000 21.782 -6.981) 22.873 22.009 ( 0.000 -0.558 4.125) 4.163 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 2.374 2.374 3.687) 4.987 1.914 ( -1.809 -1.809 0.781) 2.674 2.553 ( -9.335 -9.335 -6.282) 14.619 3.059 ( 5.203 5.203 -0.543) 7.377 3.346 ( 4.759 4.759 -1.028) 6.808 3.394 ( 1.221 1.221 -2.066) 2.693 4.079 ( -11.713 -11.713 -14.190) 21.812 4.256 ( -13.748 -13.748 -10.764) 22.224 5.111 ( 13.633 13.633 13.367) 23.461 6.104 ( 5.507 5.507 4.282) 8.888 6.230 ( -18.729 -18.729 2.906) 26.645 6.674 ( -4.819 -4.819 8.448) 10.854 8.035 ( -8.989 -8.989 7.372) 14.695 8.338 ( 1.731 1.731 -9.219) 9.538 8.457 ( 0.201 0.201 0.486) 0.563 9.172 ( 22.904 22.904 4.845) 32.752 9.456 ( 16.605 16.605 7.522) 24.658 9.902 ( 18.978 18.978 -2.241) 26.933 10.144 ( 18.078 18.078 -2.810) 25.720 11.842 ( 0.733 0.733 -5.973) 6.062 12.142 ( -6.863 -6.863 6.362) 11.605 12.190 ( -6.400 -6.400 -0.309) 9.056 12.252 ( -5.357 -5.357 0.513) 7.594 13.357 ( 4.095 4.095 -6.807) 8.937 16.459 ( 16.768 16.768 4.928) 24.220 18.785 ( 12.260 12.260 -11.644) 20.886 22.019 ( -1.005 -1.005 6.042) 6.207 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.888 3.748 3.995) 5.550 1.919 ( 2.880 -9.903 -0.242) 10.316 2.325 ( -12.560 -14.840 -3.320) 19.723 3.137 ( 2.537 4.021 -1.630) 5.026 3.366 ( -0.738 4.588 -0.579) 4.682 3.454 ( 2.651 -0.213 -0.878) 2.801 3.842 ( -8.946 -7.942 -12.086) 17.005 4.091 ( -4.243 -21.103 -7.724) 22.869 5.345 ( 8.485 22.758 8.249) 25.651 5.911 ( -11.521 -32.445 2.868) 34.549 6.238 ( 6.142 -4.357 0.560) 7.551 6.613 ( -0.838 -13.173 11.069) 17.227 7.785 ( -12.426 -18.597 10.920) 24.889 8.110 ( -10.059 20.214 -3.128) 22.795 8.740 ( 12.364 -17.230 -8.784) 22.955 9.372 ( 4.303 39.871 5.575) 40.488 9.888 ( 17.640 8.151 5.895) 20.307 10.126 ( 6.099 33.009 -2.779) 33.683 10.522 ( 14.987 12.229 -3.277) 19.619 11.780 ( -4.778 -7.697 -9.151) 12.877 12.078 ( -3.340 -5.390 2.261) 6.733 12.097 ( -0.085 -2.973 8.283) 8.801 12.170 ( -2.712 -3.962 -0.414) 4.819 13.436 ( 3.306 -3.041 -6.553) 7.945 16.720 ( 8.877 15.014 3.608) 17.811 18.975 ( 6.465 15.705 -7.533) 18.579 22.008 ( -0.180 -0.030 4.157) 4.161 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 4.012 4.023) 5.681 2.005 ( 0.000 -12.134 -5.522) 13.332 2.130 ( -0.000 -18.759 3.058) 19.006 3.162 ( 0.000 3.627 -2.060) 4.171 3.354 ( 0.000 3.238 -1.159) 3.439 3.479 ( 0.000 -1.037 -0.521) 1.160 3.753 ( 0.000 -6.716 -11.057) 12.937 4.051 ( 0.000 -21.485 -6.345) 22.403 5.432 ( 0.000 26.366 4.707) 26.783 5.791 ( 0.000 -37.434 3.080) 37.561 6.303 ( 0.000 -11.968 -0.657) 11.986 6.621 ( 0.000 -11.713 15.007) 19.036 7.636 ( -0.000 -22.594 8.573) 24.166 8.007 ( 0.000 21.093 -1.619) 21.155 8.869 ( 0.000 -18.419 -9.843) 20.884 9.415 ( 0.000 41.596 5.756) 41.993 10.069 ( 0.000 9.087 5.731) 10.744 10.185 ( -0.000 36.014 -2.867) 36.128 10.678 ( 0.000 12.790 -3.607) 13.288 11.724 ( 0.000 -8.393 -8.138) 11.691 12.038 ( 0.000 -6.350 0.811) 6.401 12.107 ( 0.000 -2.770 9.323) 9.726 12.143 ( 0.000 -3.440 -0.726) 3.516 13.472 ( 0.000 -5.906 -6.476) 8.765 16.810 ( 0.000 14.437 3.052) 14.756 19.041 ( 0.000 16.969 -5.944) 17.980 22.007 ( 0.000 0.305 3.430) 3.443 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 1.581 1.581 5.008) 5.484 1.740 ( -6.112 -6.112 3.169) 9.206 2.002 ( -16.021 -16.021 0.140) 22.658 3.199 ( 2.108 2.108 -2.399) 3.826 3.398 ( -1.947 -1.947 0.081) 2.754 3.414 ( -2.463 -2.463 -0.599) 3.535 3.738 ( -2.709 -2.709 -6.139) 7.237 3.813 ( -5.930 -5.930 -6.308) 10.494 5.369 ( -19.762 -19.762 3.527) 28.170 5.785 ( 18.747 18.747 7.127) 27.454 6.093 ( -7.864 -7.864 -5.573) 12.439 6.493 ( 0.202 0.202 7.927) 7.932 7.385 ( -19.170 -19.170 10.141) 28.946 8.412 ( 1.584 1.584 -4.443) 4.975 8.474 ( -0.753 -0.753 -4.304) 4.434 9.972 ( 15.413 15.413 5.176) 22.404 10.060 ( 11.679 11.679 6.162) 17.629 10.642 ( 15.463 15.463 -3.513) 22.149 10.753 ( 11.128 11.128 -3.513) 16.125 11.638 ( -5.584 -5.584 -8.057) 11.281 11.971 ( -4.172 -4.172 1.095) 6.001 12.057 ( -1.506 -1.506 8.259) 8.529 12.111 ( -1.964 -1.964 -0.972) 2.943 13.387 ( -1.687 -1.687 -5.862) 6.328 16.955 ( 7.992 7.992 2.706) 11.621 19.222 ( 8.420 8.420 -5.445) 13.094 22.013 ( 0.350 0.350 3.141) 3.179 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.000 1.336 4.670) 4.858 1.739 ( 0.001 -12.355 2.565) 12.618 1.759 ( -0.001 -16.296 5.149) 17.090 3.220 ( 0.000 2.066 -2.763) 3.450 3.351 ( 0.000 -2.252 -1.077) 2.497 3.396 ( 0.000 -6.081 0.323) 6.090 3.709 ( 0.000 1.098 -4.652) 4.780 3.777 ( 0.000 -6.066 -5.049) 7.892 5.163 ( 0.000 -23.072 3.820) 23.386 5.994 ( -0.000 28.763 4.522) 29.116 6.004 ( 0.000 -12.986 -4.122) 13.624 6.534 ( 0.000 -0.926 7.018) 7.079 7.139 ( -0.000 -26.297 7.792) 27.427 8.333 ( 0.000 11.062 -2.384) 11.316 8.561 ( 0.000 -11.120 -4.795) 12.110 10.074 ( 0.000 22.808 5.636) 23.494 10.237 ( 0.000 6.646 5.664) 8.732 10.771 ( -0.000 20.714 -3.483) 21.005 10.897 ( 0.000 8.244 -3.776) 9.067 11.579 ( 0.000 -5.499 -7.569) 9.355 11.927 ( 0.000 -4.285 1.300) 4.478 12.041 ( 0.000 -3.200 7.564) 8.213 12.091 ( 0.000 -1.709 -1.164) 2.068 13.370 ( 0.000 -3.890 -5.593) 6.813 17.036 ( 0.000 7.695 2.321) 8.038 19.307 ( 0.000 9.118 -4.580) 10.204 22.017 ( 0.000 0.538 2.723) 2.776 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.000 0.000 6.008) 6.008 1.573 ( 0.000 0.000 6.008) 6.008 1.633 ( 0.000 0.000 6.584) 6.584 3.242 ( 0.000 0.000 -3.032) 3.032 3.322 ( 0.000 0.000 -0.233) 0.233 3.322 ( 0.000 0.000 -0.233) 0.233 3.729 ( 0.000 0.000 -3.765) 3.765 3.729 ( 0.000 0.000 -3.765) 3.765 4.921 ( 0.000 0.000 4.166) 4.166 5.865 ( 0.000 0.000 -3.136) 3.136 6.527 ( -0.000 -0.000 1.645) 1.645 6.527 ( -0.000 -0.000 1.645) 1.645 6.632 ( 0.000 0.000 10.491) 10.491 8.446 ( 0.000 0.000 -2.725) 2.725 8.446 ( 0.000 0.000 -2.725) 2.725 10.308 ( 0.000 0.000 5.642) 5.642 10.308 ( 0.000 0.000 5.642) 5.642 10.985 ( 0.000 0.000 -3.713) 3.713 10.985 ( 0.000 0.000 -3.713) 3.713 11.520 ( 0.000 0.000 -7.338) 7.338 11.881 ( 0.000 0.000 1.508) 1.508 12.004 ( 0.000 0.000 6.868) 6.868 12.074 ( 0.000 0.000 -1.336) 1.336 13.328 ( 0.000 0.000 -5.240) 5.240 17.115 ( 0.000 0.000 2.001) 2.001 19.400 ( 0.000 0.000 -3.971) 3.971 22.024 ( 0.000 0.000 2.418) 2.418 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 0.000 0.000 27.096) 27.096 1.238 ( -0.000 0.000 27.096) 27.096 2.095 ( -0.000 -0.000 41.024) 41.024 2.241 ( -0.000 -0.000 -14.405) 14.405 2.241 ( 0.000 0.000 -14.405) 14.405 3.542 ( 0.000 0.000 -6.975) 6.975 4.123 ( 0.000 0.000 -7.842) 7.842 4.123 ( 0.000 0.000 -7.842) 7.842 4.842 ( 0.000 0.000 19.756) 19.756 5.088 ( 0.000 0.000 6.216) 6.216 5.088 ( -0.000 0.000 6.216) 6.216 5.351 ( 0.000 0.000 -19.368) 19.368 6.498 ( 0.000 0.000 -12.035) 12.035 7.063 ( 0.000 0.000 1.673) 1.673 7.063 ( 0.000 0.000 1.673) 1.673 8.355 ( 0.000 0.000 -0.645) 0.645 8.355 ( 0.000 0.000 -0.645) 0.645 8.577 ( 0.000 0.000 7.161) 7.161 8.631 ( 0.000 0.000 -0.504) 0.504 8.631 ( 0.000 -0.000 -0.504) 0.504 12.416 ( 0.000 0.000 -0.970) 0.970 13.234 ( 0.000 -0.000 0.071) 0.071 13.234 ( 0.000 0.000 0.071) 0.071 13.267 ( 0.000 0.000 -0.085) 0.085 13.267 ( 0.000 -0.000 -0.085) 0.085 14.341 ( 0.000 0.000 1.725) 1.725 23.846 ( 0.000 0.000 1.943) 1.943 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 17.322 0.000 20.387) 26.752 1.458 ( 14.083 0.000 22.477) 26.525 2.142 ( 7.164 0.000 11.308) 13.386 2.304 ( 5.979 0.000 -11.494) 12.956 2.449 ( 16.094 0.000 6.218) 17.253 3.258 ( -21.970 0.000 9.351) 23.878 4.199 ( 7.189 0.000 -7.908) 10.688 4.373 ( 11.456 0.000 -10.224) 15.354 4.786 ( -24.224 0.000 -5.141) 24.764 4.961 ( 17.417 0.000 14.558) 22.700 5.158 ( 6.786 0.000 6.007) 9.063 5.491 ( 27.141 0.000 0.723) 27.150 6.433 ( -2.372 0.000 -6.108) 6.553 7.130 ( 6.497 0.000 1.532) 6.675 7.138 ( 1.147 0.000 -3.684) 3.858 8.071 ( -6.076 0.000 -2.240) 6.475 8.394 ( 3.929 0.000 -0.311) 3.941 8.676 ( 4.466 0.000 -0.735) 4.527 9.066 ( 47.938 0.000 -3.483) 48.064 9.501 ( 40.313 0.000 7.471) 40.999 12.210 ( -9.479 0.000 10.393) 14.067 13.197 ( -3.727 0.000 0.046) 3.727 13.221 ( -4.481 0.000 -0.066) 4.481 13.321 ( 1.803 0.000 -10.747) 10.897 13.594 ( 21.489 0.000 -11.676) 24.456 14.862 ( 49.898 0.000 -17.805) 52.980 23.616 ( -20.056 0.000 9.109) 22.027 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 4.547 0.000 18.198) 18.758 1.820 ( 18.288 0.000 9.451) 20.585 2.287 ( 2.424 0.000 -8.577) 8.913 2.463 ( 9.362 0.000 -4.865) 10.551 2.619 ( -3.016 0.000 9.780) 10.234 3.048 ( 8.701 0.000 14.840) 17.203 4.317 ( -10.849 0.000 -7.624) 13.260 4.393 ( 11.482 0.000 -7.427) 13.675 4.533 ( -3.689 0.000 -4.094) 5.511 5.350 ( 11.809 0.000 5.271) 12.932 5.554 ( 32.729 0.000 13.774) 35.509 6.236 ( 42.883 0.000 2.712) 42.969 6.516 ( 11.412 0.000 -4.577) 12.296 7.050 ( -5.241 0.000 -9.221) 10.606 7.308 ( 10.580 0.000 1.092) 10.636 8.257 ( 18.966 0.000 -7.300) 20.322 8.516 ( 8.321 0.000 0.617) 8.344 8.816 ( 9.606 0.000 -1.334) 9.698 9.876 ( 20.898 0.000 2.507) 21.047 10.142 ( 33.065 0.000 23.590) 40.618 12.182 ( 7.130 0.000 3.374) 7.888 13.086 ( -7.161 0.000 -0.028) 7.161 13.088 ( -8.580 0.000 -0.010) 8.580 13.225 ( -10.283 0.000 -19.337) 21.901 14.112 ( 30.701 0.000 5.631) 31.213 15.934 ( 48.522 0.000 -44.085) 65.558 23.161 ( -22.935 0.000 15.442) 27.649 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -8.624 0.000 8.219) 11.913 2.126 ( 11.747 0.000 1.971) 11.912 2.247 ( -0.325 0.000 -0.157) 0.361 2.664 ( 10.041 0.000 0.393) 10.049 2.677 ( 6.893 0.000 1.525) 7.060 3.246 ( 6.137 0.000 -4.169) 7.419 4.068 ( -13.532 0.000 -12.269) 18.266 4.543 ( 4.325 0.000 6.077) 7.459 4.634 ( 11.805 0.000 -5.906) 13.200 5.607 ( 12.835 0.000 4.132) 13.484 6.118 ( 23.237 0.000 18.823) 29.904 6.644 ( -2.425 0.000 0.898) 2.586 7.070 ( 36.146 0.000 0.266) 36.147 7.256 ( 28.171 0.000 -10.407) 30.031 7.530 ( 10.757 0.000 0.451) 10.766 8.677 ( 20.665 0.000 -9.917) 22.921 8.730 ( 12.754 0.000 1.726) 12.870 9.063 ( 14.722 0.000 -1.945) 14.850 9.946 ( -7.078 0.000 19.401) 20.652 10.858 ( 33.687 0.000 14.322) 36.605 12.476 ( 20.701 0.000 -6.519) 21.703 12.880 ( -11.813 0.000 0.098) 11.814 12.915 ( -9.627 0.000 -0.161) 9.629 12.971 ( -13.723 0.000 -12.808) 18.771 14.765 ( 31.779 0.000 9.213) 33.088 16.729 ( 30.940 0.000 -38.212) 49.168 22.738 ( -18.551 0.000 14.255) 23.395 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -10.515 0.000 5.191) 11.726 2.302 ( 4.297 0.000 -6.562) 7.844 2.303 ( 6.211 0.000 -0.103) 6.212 2.808 ( 5.285 0.000 -4.711) 7.080 2.847 ( 7.670 0.000 1.232) 7.768 3.277 ( -2.102 0.000 -11.974) 12.157 3.801 ( -12.062 0.000 -16.236) 20.226 4.667 ( 6.777 0.000 11.950) 13.738 4.849 ( 9.062 0.000 -4.133) 9.960 5.840 ( 9.844 0.000 3.068) 10.311 6.350 ( -2.632 0.000 -3.044) 4.024 6.774 ( 20.167 0.000 30.908) 36.905 7.653 ( 22.140 0.000 -2.843) 22.322 7.721 ( 7.906 0.000 -0.062) 7.906 7.866 ( 27.172 0.000 -3.331) 27.376 9.013 ( 14.564 0.000 2.419) 14.763 9.039 ( 13.602 0.000 -7.511) 15.538 9.390 ( 16.886 0.000 -2.238) 17.033 9.723 ( -12.337 0.000 11.076) 16.579 11.460 ( 25.437 0.000 7.590) 26.545 12.626 ( -12.842 0.000 0.255) 12.845 12.707 ( -11.767 0.000 -1.684) 11.886 12.711 ( -10.132 0.000 -0.340) 10.138 12.947 ( 24.087 0.000 -11.731) 26.792 15.322 ( 22.378 0.000 6.172) 23.214 17.221 ( 18.634 0.000 -22.647) 29.328 22.422 ( -12.653 0.000 10.026) 16.144 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -5.939 0.000 5.384) 8.016 2.388 ( 3.778 0.000 -18.942) 19.315 2.390 ( 2.702 0.000 0.174) 2.707 2.870 ( 0.735 0.000 -10.895) 10.920 2.964 ( 3.914 0.000 0.298) 3.925 3.213 ( -2.933 0.000 -8.621) 9.106 3.610 ( -6.552 0.000 -16.442) 17.700 4.783 ( 4.300 0.000 11.586) 12.359 4.990 ( 4.765 0.000 -2.893) 5.574 5.992 ( 5.052 0.000 2.371) 5.581 6.256 ( -4.170 0.000 -1.738) 4.518 7.208 ( 18.964 0.000 38.783) 43.171 7.842 ( 4.036 0.000 -0.292) 4.047 7.971 ( 9.790 0.000 0.606) 9.809 8.293 ( 15.001 0.000 -2.214) 15.164 9.107 ( -7.389 0.000 13.620) 15.496 9.276 ( 10.271 0.000 2.660) 10.610 9.603 ( 2.049 0.000 -22.290) 22.384 9.698 ( 12.282 0.000 -2.321) 12.500 11.855 ( 13.089 0.000 -3.392) 13.521 12.392 ( -9.364 0.000 0.444) 9.375 12.522 ( -6.041 0.000 13.824) 15.086 12.531 ( -7.018 0.000 -0.529) 7.038 13.371 ( 16.140 0.000 -15.009) 22.040 15.650 ( 10.295 0.000 2.369) 10.564 17.500 ( 9.179 0.000 -9.365) 13.113 22.230 ( -6.372 0.000 6.077) 8.805 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 0.000 5.655) 5.655 2.417 ( 0.000 0.000 0.456) 0.456 2.432 ( 0.000 0.000 -26.155) 26.155 2.866 ( -0.000 0.000 -13.475) 13.475 3.004 ( 0.000 0.000 -0.191) 0.191 3.184 ( 0.000 0.000 -4.669) 4.669 3.543 ( 0.000 0.000 -15.875) 15.875 4.828 ( 0.000 0.000 10.864) 10.864 5.038 ( 0.000 0.000 -2.463) 2.463 6.043 ( 0.000 0.000 2.132) 2.132 6.213 ( 0.000 0.000 -0.388) 0.388 7.422 ( 0.000 0.000 42.583) 42.583 7.883 ( 0.000 0.000 -0.347) 0.347 8.067 ( 0.000 0.000 3.044) 3.044 8.456 ( 0.000 0.000 -2.042) 2.042 8.974 ( 0.000 0.000 14.445) 14.445 9.386 ( 0.000 0.000 2.715) 2.715 9.652 ( 0.000 0.000 -30.826) 30.826 9.832 ( 0.000 0.000 -2.353) 2.353 11.983 ( -0.000 0.000 -11.985) 11.985 12.290 ( 0.000 0.000 0.548) 0.548 12.456 ( 0.000 0.000 -0.618) 0.618 12.465 ( 0.000 0.000 24.278) 24.278 13.542 ( 0.000 0.000 -16.242) 16.242 15.751 ( 0.000 0.000 0.966) 0.966 17.592 ( 0.000 0.000 -4.303) 4.303 22.166 ( 0.000 0.000 4.477) 4.477 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 8.790 8.790 17.880) 21.776 1.640 ( 9.165 9.165 21.950) 25.491 2.244 ( 8.768 8.768 -1.810) 12.531 2.383 ( 6.582 6.582 -10.667) 14.157 2.576 ( 9.395 9.395 9.436) 16.296 3.083 ( -12.154 -12.154 16.121) 23.566 4.237 ( 2.594 2.594 -7.760) 8.583 4.552 ( -2.516 -2.516 -6.720) 7.603 4.691 ( 7.803 7.803 -7.915) 13.580 5.016 ( 11.330 11.330 13.430) 20.907 5.417 ( 14.927 14.927 4.955) 21.684 5.572 ( 19.018 19.018 1.245) 26.925 6.353 ( -3.735 -3.735 -0.905) 5.359 6.921 ( -8.271 -8.271 -4.022) 12.369 7.408 ( 13.027 13.027 -4.661) 19.003 8.106 ( 5.816 5.816 -2.084) 8.484 8.487 ( 5.949 5.949 -0.309) 8.418 8.658 ( 1.414 1.414 -0.152) 2.006 9.475 ( 33.230 33.230 -3.516) 47.126 9.804 ( 21.794 21.794 15.897) 34.679 12.165 ( -1.858 -1.858 8.557) 8.951 13.123 ( -5.366 -5.366 -0.017) 7.588 13.166 ( -4.830 -4.830 0.112) 6.832 13.317 ( -2.933 -2.933 -17.458) 17.944 13.807 ( 18.493 18.493 -1.813) 26.216 15.324 ( 40.307 40.307 -34.412) 66.584 23.436 ( -16.118 -16.118 12.740) 26.113 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 5.781 2.755 13.613) 15.044 1.802 ( 8.130 -1.199 11.994) 14.539 2.390 ( 2.395 7.214 -7.020) 10.347 2.538 ( 6.559 5.639 -2.275) 8.944 2.588 ( 0.357 -1.531 8.237) 8.385 3.083 ( 9.071 3.607 6.899) 11.954 4.253 ( -3.604 -1.700 -9.883) 10.657 4.451 ( 1.058 1.386 0.785) 1.912 4.802 ( 2.195 22.933 -3.638) 23.323 5.492 ( 24.868 5.347 11.581) 27.949 5.701 ( 19.515 20.949 4.031) 28.913 6.251 ( 34.485 1.857 -0.224) 34.536 6.405 ( 13.898 -4.255 2.939) 14.829 6.841 ( 2.306 -8.536 -10.838) 13.987 7.627 ( 9.202 17.973 -4.039) 20.592 8.316 ( 12.969 7.620 -4.579) 15.724 8.622 ( 8.201 7.814 0.047) 11.328 8.791 ( 12.415 -1.888 0.376) 12.564 9.964 ( 7.736 4.927 11.031) 14.346 10.330 ( 33.084 18.444 18.459) 42.136 12.225 ( 8.835 4.454 -0.014) 9.894 12.997 ( -7.242 -7.503 -0.121) 10.429 13.034 ( -8.273 -5.037 0.188) 9.687 13.169 ( -10.925 -5.702 -18.239) 22.012 14.303 ( 29.573 17.708 8.835) 35.584 16.192 ( 40.691 23.119 -46.206) 65.767 23.055 ( -19.822 -9.772 15.693) 27.105 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -9.322 -0.037 7.782) 12.143 1.973 ( 7.571 -7.378 1.142) 10.633 2.422 ( 4.677 9.817 4.066) 11.609 2.655 ( 7.068 0.864 3.649) 8.001 2.754 ( 9.250 5.916 -3.367) 11.485 3.208 ( 2.256 -3.052 -8.847) 9.627 4.077 ( -12.305 1.018 -13.769) 18.494 4.557 ( 6.677 3.322 8.724) 11.477 4.898 ( 7.852 18.495 -2.640) 20.266 5.897 ( 17.557 21.058 6.381) 28.150 6.116 ( 17.775 5.546 8.817) 20.603 6.474 ( 3.662 -10.551 5.914) 12.638 7.082 ( 32.107 1.869 -1.241) 32.185 7.143 ( 27.366 -5.800 -7.709) 29.016 7.805 ( 8.584 19.749 -1.347) 21.576 8.574 ( 12.929 -5.279 -9.453) 16.863 8.841 ( 13.701 7.809 0.211) 15.771 9.130 ( 19.110 4.355 1.301) 19.643 9.923 ( -8.808 -3.034 21.237) 23.190 10.977 ( 29.617 11.082 11.352) 33.598 12.518 ( 19.161 4.084 -7.985) 21.156 12.828 ( -9.968 -6.144 0.125) 11.710 12.842 ( -9.725 -5.284 -0.256) 11.071 12.916 ( -13.256 -5.307 -10.855) 17.936 14.927 ( 30.295 15.253 10.554) 35.522 16.888 ( 28.302 14.837 -37.611) 49.353 22.681 ( -16.768 -5.406 13.763) 22.357 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -9.233 1.425 4.900) 10.549 2.098 ( 5.008 -8.348 -5.215) 11.044 2.537 ( 5.387 11.517 -0.701) 12.734 2.797 ( 6.664 -0.524 0.928) 6.749 2.914 ( 6.316 5.378 -2.457) 8.652 3.187 ( -3.633 -6.204 -13.813) 15.572 3.816 ( -12.333 1.334 -16.855) 20.928 4.674 ( 4.736 1.855 12.123) 13.147 5.077 ( 8.542 14.137 -3.593) 16.903 6.198 ( 11.159 26.183 3.058) 28.626 6.280 ( 0.323 5.248 -4.513) 6.929 6.725 ( 21.475 -4.584 29.497) 36.773 7.579 ( 18.721 -7.717 -3.641) 20.574 7.697 ( 22.982 -11.533 0.587) 25.721 7.960 ( 6.425 19.773 -0.308) 20.793 8.847 ( 13.187 -11.384 -11.034) 20.621 9.153 ( 16.041 7.519 -1.289) 17.762 9.440 ( 5.221 2.693 12.281) 13.614 9.739 ( -2.205 0.886 4.009) 4.660 11.506 ( 22.319 4.324 5.043) 23.286 12.598 ( -11.732 -3.024 0.328) 12.120 12.637 ( -8.905 -6.258 -1.160) 10.945 12.666 ( -10.796 -3.939 0.396) 11.499 12.970 ( 22.007 1.889 -11.686) 24.989 15.459 ( 21.457 12.974 7.109) 26.062 17.350 ( 18.019 12.396 -22.458) 31.348 22.392 ( -11.673 -2.861 9.658) 15.418 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -4.921 3.852 4.537) 7.723 2.178 ( 2.930 -9.366 -12.563) 15.942 2.621 ( 2.895 11.460 -5.780) 13.158 2.907 ( 3.605 1.840 -5.183) 6.576 3.004 ( 2.722 3.563 -1.882) 4.863 3.095 ( -4.371 -7.425 -10.121) 13.292 3.617 ( -6.878 0.600 -16.791) 18.155 4.747 ( 2.480 -0.548 11.793) 12.063 5.211 ( 4.464 10.334 -4.812) 12.242 6.227 ( -1.784 4.893 -1.520) 5.425 6.395 ( 5.988 36.642 3.187) 37.264 7.166 ( 19.256 -4.666 36.651) 41.664 7.841 ( 7.831 -13.539 1.349) 15.698 8.042 ( 8.081 0.920 -0.210) 8.136 8.067 ( 7.282 -1.249 -0.420) 7.401 8.994 ( -2.335 -8.628 7.340) 11.566 9.339 ( -0.606 -13.768 -10.015) 17.036 9.454 ( 9.685 12.262 0.947) 15.654 9.905 ( 10.101 9.142 -6.967) 15.302 11.845 ( 10.587 -1.130 -5.291) 11.889 12.386 ( -8.401 -0.929 0.581) 8.472 12.476 ( -6.224 -4.925 -0.688) 7.966 12.507 ( -4.541 -1.431 14.697) 15.449 13.362 ( 15.035 -0.846 -14.621) 20.989 15.776 ( 10.020 11.884 3.275) 15.886 17.623 ( 9.098 11.948 -9.927) 18.002 22.214 ( -5.925 -1.508 5.931) 8.518 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 4.861 4.575) 6.675 2.210 ( 0.000 -9.870 -16.186) 18.958 2.652 ( 0.000 11.123 -9.019) 14.320 2.934 ( -0.000 6.204 -11.394) 12.973 3.040 ( 0.000 -11.482 -5.147) 12.583 3.043 ( -0.000 3.654 0.402) 3.676 3.547 ( 0.000 0.276 -16.076) 16.079 4.772 ( 0.000 -1.556 11.358) 11.464 5.255 ( 0.000 8.567 -5.313) 10.081 6.208 ( 0.000 7.814 0.188) 7.816 6.456 ( 0.000 37.671 3.157) 37.803 7.385 ( 0.000 -4.229 40.906) 41.124 7.917 ( 0.000 -15.680 3.826) 16.140 8.085 ( 0.000 18.684 -0.317) 18.687 8.183 ( 0.000 -22.715 -0.989) 22.736 8.904 ( 0.000 -6.814 14.077) 15.639 9.367 ( 0.000 -14.518 -21.698) 26.107 9.563 ( 0.000 10.899 -1.592) 11.015 10.016 ( -0.000 9.084 -6.972) 11.452 11.943 ( -0.000 -3.810 -11.653) 12.260 12.295 ( 0.000 0.072 0.634) 0.639 12.409 ( 0.000 -4.248 -0.781) 4.319 12.471 ( 0.000 0.372 22.930) 22.933 13.522 ( 0.000 -1.933 -15.649) 15.768 15.874 ( 0.000 11.666 1.858) 11.813 17.716 ( 0.000 11.918 -5.184) 12.996 22.154 ( 0.000 -1.078 4.425) 4.555 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -4.849 -4.849 10.594) 12.619 1.770 ( 5.290 5.290 6.401) 9.847 2.478 ( 2.749 2.749 9.685) 10.437 2.606 ( 5.610 5.610 0.437) 7.946 2.713 ( 8.937 8.937 -4.911) 13.559 3.149 ( 1.844 1.844 -7.152) 7.613 4.227 ( -2.435 -2.435 -12.140) 12.619 4.529 ( 6.844 6.844 7.691) 12.362 5.087 ( 0.463 0.463 1.066) 1.251 5.710 ( 19.012 19.012 10.325) 28.801 6.083 ( 12.363 12.363 -2.490) 17.660 6.390 ( 9.833 9.833 12.320) 18.579 6.649 ( 30.974 30.974 -3.373) 43.934 6.840 ( 9.783 9.783 -13.239) 19.149 7.875 ( 7.619 7.619 -9.102) 14.105 8.596 ( 14.714 14.714 -0.038) 20.808 8.753 ( 5.735 5.735 1.563) 8.260 8.816 ( 8.916 8.916 0.247) 12.612 9.973 ( -4.567 -4.567 23.665) 24.531 10.792 ( 24.446 24.446 10.316) 36.078 12.373 ( 10.496 10.496 -6.279) 16.117 12.828 ( -8.778 -8.778 -0.241) 12.416 12.900 ( -7.955 -7.955 0.541) 11.263 13.000 ( -10.612 -10.612 -13.803) 20.390 14.769 ( 27.073 27.073 12.547) 40.290 16.738 ( 28.397 28.397 -44.067) 59.621 22.809 ( -13.653 -13.653 14.932) 24.408 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -8.011 -2.049 6.073) 10.259 1.891 ( 5.471 -0.776 1.626) 5.760 2.583 ( 7.038 5.420 9.075) 12.699 2.713 ( 4.339 4.745 -0.796) 6.479 2.895 ( 8.611 7.750 -3.322) 12.052 3.156 ( -0.627 -1.270 -13.438) 13.512 4.101 ( -10.456 0.714 -15.146) 18.419 4.675 ( 5.765 7.209 12.360) 15.426 5.040 ( -0.613 -6.875 -2.338) 7.288 6.097 ( 19.229 4.743 12.556) 23.450 6.330 ( 11.370 5.982 -3.545) 13.328 6.636 ( 15.018 22.191 11.788) 29.273 7.149 ( 18.008 10.524 -9.427) 22.889 7.301 ( 25.188 23.296 -0.718) 34.317 8.044 ( 11.621 0.410 -10.463) 15.642 8.690 ( 1.794 19.591 -1.152) 19.706 8.969 ( 13.247 4.940 0.726) 14.157 9.210 ( 24.110 3.924 2.647) 24.570 9.794 ( -11.963 -10.141 24.303) 28.924 11.251 ( 20.587 14.527 5.099) 25.708 12.619 ( 2.837 0.642 -6.496) 7.118 12.678 ( 4.004 -2.304 -4.821) 6.677 12.722 ( -9.018 -6.946 -0.197) 11.385 12.769 ( -11.402 -8.790 -4.729) 15.153 15.330 ( 26.947 23.321 11.991) 37.600 17.273 ( 23.904 21.906 -33.862) 46.882 22.538 ( -12.621 -8.222 12.237) 19.407 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -5.485 2.754 3.877) 7.260 1.978 ( 3.119 -3.575 -4.844) 6.781 2.721 ( 5.684 -1.226 1.764) 6.077 2.780 ( 2.652 5.553 -0.528) 6.177 3.042 ( 5.720 7.008 -2.003) 9.265 3.137 ( -1.087 2.478 -12.563) 12.851 3.845 ( -13.175 1.237 -16.879) 21.448 4.751 ( 2.480 3.514 11.826) 12.584 5.065 ( 1.588 -12.549 -4.840) 13.544 6.512 ( 16.564 13.136 4.110) 21.536 6.544 ( 15.187 -1.788 11.037) 18.859 6.961 ( 16.116 23.419 9.785) 30.065 7.398 ( 6.270 -4.687 -4.592) 9.075 7.620 ( 8.106 13.399 3.982) 16.159 8.336 ( 14.215 8.667 -7.390) 18.215 8.760 ( 5.360 11.230 -8.277) 14.945 9.223 ( 3.570 -1.714 9.213) 10.028 9.484 ( 1.644 1.218 12.451) 12.618 9.750 ( 15.886 1.495 -0.739) 15.974 11.609 ( 14.309 4.946 -1.277) 15.193 12.474 ( -7.895 -8.111 -0.774) 11.345 12.522 ( -9.390 -5.506 0.618) 10.902 12.562 ( -8.033 -6.064 4.302) 10.946 13.016 ( 18.124 2.740 -11.899) 21.853 15.804 ( 19.264 20.057 8.256) 29.010 17.689 ( 17.126 20.124 -20.826) 33.645 22.316 ( -9.172 -4.452 8.614) 13.347 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -2.516 6.467 3.152) 7.621 2.022 ( 1.365 -6.028 -13.356) 14.717 2.774 ( 0.281 -11.515 -1.316) 11.593 2.840 ( 2.538 9.718 -3.522) 10.643 3.118 ( 1.011 6.022 -2.112) 6.462 3.125 ( 0.961 8.704 -8.217) 12.008 3.626 ( -7.686 0.100 -16.676) 18.362 4.788 ( 1.194 2.372 9.903) 10.253 5.081 ( 0.166 -17.208 -5.386) 18.032 6.672 ( 5.203 31.644 -1.389) 32.099 6.978 ( 19.518 -13.433 24.207) 33.874 7.250 ( 11.795 26.698 8.950) 30.529 7.452 ( 0.150 -15.037 -2.065) 15.179 7.696 ( 0.671 -4.991 6.915) 8.555 8.525 ( 4.469 22.005 0.253) 22.456 8.837 ( -2.874 -1.497 2.313) 3.981 9.082 ( -3.550 -12.207 -7.688) 14.857 9.688 ( 10.658 10.099 1.007) 14.717 10.051 ( 11.150 6.644 -2.637) 13.245 11.801 ( 4.695 -3.408 -8.831) 10.566 12.334 ( -5.646 -5.116 0.452) 7.632 12.365 ( -5.594 -4.808 -0.518) 7.395 12.470 ( -1.144 -2.252 15.771) 15.972 13.337 ( 12.268 -1.660 -13.465) 18.291 16.092 ( 9.282 18.400 4.697) 21.137 17.955 ( 9.088 20.043 -10.526) 24.395 22.174 ( -4.730 -2.249 5.487) 7.585 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 7.806 3.034) 8.375 2.036 ( 0.000 -7.226 -18.009) 19.405 2.772 ( 0.000 -13.127 -1.024) 13.166 2.863 ( 0.000 9.570 -5.513) 11.044 3.125 ( -0.000 10.814 -10.410) 15.010 3.139 ( 0.000 5.557 1.753) 5.827 3.549 ( 0.000 -0.284 -15.990) 15.992 4.800 ( 0.000 2.354 9.084) 9.384 5.082 ( 0.000 -19.113 -5.341) 19.845 6.726 ( 0.000 36.800 -0.691) 36.807 7.203 ( 0.000 -15.709 28.085) 32.180 7.407 ( 0.000 52.846 3.834) 52.985 7.421 ( -0.000 -32.550 4.082) 32.805 7.693 ( 0.000 -22.778 7.970) 24.132 8.554 ( -0.000 18.906 4.444) 19.421 8.746 ( 0.000 0.007 8.194) 8.194 9.099 ( 0.000 -11.479 -23.961) 26.569 9.801 ( 0.000 11.100 0.615) 11.117 10.167 ( 0.000 7.129 -3.075) 7.764 11.837 ( -0.000 -6.444 -10.881) 12.646 12.271 ( 0.000 -3.134 0.814) 3.238 12.308 ( 0.000 -4.923 -0.986) 5.021 12.470 ( 0.000 -0.693 19.510) 19.523 13.467 ( 0.000 -3.417 -14.011) 14.421 16.184 ( 0.000 18.002 3.382) 18.317 18.048 ( 0.000 20.138 -6.675) 21.216 22.127 ( 0.000 -1.520 4.231) 4.496 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -2.049 -2.049 4.048) 4.978 1.912 ( 1.951 1.951 1.268) 3.036 2.623 ( -0.984 -0.984 1.170) 1.818 2.830 ( 6.233 6.233 0.421) 8.825 3.055 ( 7.744 7.744 -2.356) 11.202 3.174 ( 2.774 2.774 -10.265) 10.989 4.066 ( -5.591 -5.591 -15.477) 17.380 4.651 ( -11.173 -11.173 2.276) 15.964 4.979 ( 6.469 6.469 5.781) 10.822 6.121 ( 2.961 2.961 8.914) 9.849 6.532 ( 8.284 8.284 0.057) 11.716 6.886 ( 6.948 6.948 14.238) 17.300 7.521 ( 19.500 19.500 -8.702) 28.917 7.943 ( 30.475 30.475 -2.051) 43.147 7.992 ( 0.988 0.988 -13.839) 13.910 9.058 ( 10.534 10.534 6.253) 16.157 9.185 ( 14.167 14.167 2.594) 20.202 9.352 ( 16.703 16.703 -2.360) 23.739 9.526 ( -14.949 -14.949 22.900) 31.167 11.515 ( 10.878 10.878 -1.486) 15.456 12.468 ( -8.418 -8.418 -0.514) 11.916 12.563 ( -8.289 -8.289 0.861) 11.754 12.579 ( -8.958 -8.958 0.495) 12.678 12.844 ( 10.995 10.995 -10.800) 18.931 15.811 ( 23.077 23.077 10.778) 34.370 17.722 ( 21.727 21.727 -26.068) 40.294 22.369 ( -8.109 -8.109 9.830) 15.105 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -0.798 3.494 3.073) 4.721 1.941 ( 0.523 -0.607 -2.217) 2.358 2.578 ( -2.774 -8.840 -4.760) 10.416 2.942 ( 4.577 7.132 0.547) 8.492 3.188 ( 4.967 7.353 -1.071) 8.938 3.244 ( 3.769 6.419 -6.066) 9.602 3.853 ( -13.677 -0.731 -15.038) 20.340 4.490 ( -3.692 -24.240 -3.946) 24.835 5.094 ( 2.961 13.175 8.669) 16.047 6.296 ( 14.006 -10.976 8.270) 19.622 6.633 ( 2.442 -12.654 0.673) 12.905 7.023 ( 7.383 -4.853 14.921) 17.341 7.632 ( -4.727 24.482 -7.070) 25.917 8.208 ( 14.052 9.040 -4.923) 17.419 8.392 ( 15.299 22.393 -6.001) 27.776 9.100 ( -16.075 -6.651 18.029) 25.054 9.271 ( 4.193 29.499 0.734) 29.804 9.505 ( 18.297 3.668 4.014) 19.088 9.842 ( 23.558 7.298 -1.922) 24.738 11.673 ( 4.564 0.934 -7.854) 9.132 12.315 ( -6.544 -7.336 -0.602) 9.849 12.397 ( -7.673 -6.681 1.035) 10.226 12.439 ( -4.230 -5.550 9.469) 11.762 13.083 ( 12.092 3.887 -11.505) 17.137 16.220 ( 16.777 20.032 7.664) 27.231 18.120 ( 17.082 21.617 -16.844) 32.293 22.224 ( -6.066 -4.402 7.064) 10.299 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -0.130 6.663 3.044) 7.327 1.933 ( -0.985 -3.030 -10.633) 11.100 2.528 ( -2.005 -12.635 -1.897) 12.933 3.008 ( 1.950 6.614 -1.587) 7.076 3.247 ( 1.185 6.632 1.224) 6.848 3.312 ( 2.490 8.477 -5.305) 10.305 3.615 ( -8.307 -1.134 -14.685) 16.910 4.457 ( -0.492 -27.999 -4.625) 28.383 5.109 ( -0.518 15.572 6.233) 16.781 6.601 ( 11.819 -22.556 7.706) 26.605 6.663 ( 2.592 -30.319 2.793) 30.557 7.189 ( 8.795 -12.522 16.585) 22.565 7.511 ( -5.702 25.701 -3.378) 26.542 8.300 ( -4.056 13.033 6.787) 15.243 8.652 ( 6.297 17.037 -0.887) 18.185 8.834 ( -4.162 -5.987 -1.841) 7.520 9.326 ( 1.521 36.025 -3.190) 36.198 9.865 ( 13.706 8.210 4.120) 16.500 10.216 ( 12.788 9.919 -2.749) 16.415 11.704 ( -0.621 -6.061 -10.406) 12.058 12.210 ( -3.766 -6.200 -0.281) 7.259 12.269 ( -4.702 -5.301 0.342) 7.094 12.414 ( 0.963 -3.329 14.787) 15.188 13.299 ( 8.373 -2.017 -11.671) 14.505 16.474 ( 8.347 18.458 4.910) 20.844 18.391 ( 9.390 22.100 -9.672) 25.886 22.130 ( -3.145 -2.007 4.744) 6.035 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 7.593 3.159) 8.224 1.920 ( 0.000 -4.399 -16.064) 16.655 2.506 ( -0.000 -13.597 1.439) 13.673 3.026 ( 0.000 6.358 -2.973) 7.019 3.255 ( 0.000 5.511 1.932) 5.840 3.337 ( 0.000 9.243 -5.386) 10.698 3.535 ( 0.000 -0.850 -13.916) 13.942 4.453 ( 0.000 -28.920 -4.403) 29.254 5.100 ( 0.000 15.964 4.848) 16.684 6.649 ( 0.000 -39.336 2.760) 39.432 6.774 ( 0.000 -26.917 6.321) 27.649 7.311 ( 0.000 -16.720 21.666) 27.368 7.443 ( -0.000 31.550 -1.097) 31.569 8.204 ( -0.000 -2.312 6.971) 7.344 8.661 ( 0.000 37.098 11.062) 38.712 8.871 ( 0.000 -11.755 -19.644) 22.893 9.339 ( 0.000 38.455 -3.412) 38.606 10.006 ( 0.000 9.759 4.187) 10.619 10.346 ( 0.000 10.824 -3.273) 11.308 11.691 ( -0.000 -7.842 -9.946) 12.666 12.170 ( 0.000 -5.681 0.026) 5.681 12.220 ( 0.000 -4.643 -0.090) 4.643 12.432 ( 0.000 -3.274 15.486) 15.828 13.388 ( 0.000 -4.286 -11.736) 12.495 16.557 ( 0.000 18.037 3.890) 18.452 18.487 ( 0.000 22.333 -7.000) 23.404 22.098 ( 0.000 -1.180 3.815) 3.993 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 3.003 3.003 3.386) 5.432 1.928 ( -1.289 -1.289 0.484) 1.886 2.400 ( -8.398 -8.398 -7.380) 13.982 3.054 ( 3.999 3.999 0.118) 5.657 3.324 ( 5.397 5.397 -0.919) 7.687 3.356 ( 4.511 4.511 -1.261) 6.504 3.786 ( -7.664 -7.664 -12.140) 16.274 4.055 ( -14.715 -14.715 -7.777) 22.216 5.374 ( 11.804 11.804 10.678) 19.817 6.158 ( -1.808 -1.808 1.387) 2.909 6.288 ( -17.318 -17.318 1.981) 24.572 6.908 ( -5.281 -5.281 12.406) 14.480 8.103 ( 6.958 6.958 -0.871) 9.878 8.122 ( 5.102 5.102 -10.551) 12.782 8.555 ( -12.846 -12.846 7.656) 19.715 9.302 ( 19.299 19.299 7.260) 28.242 9.629 ( 16.321 16.321 8.443) 24.577 9.851 ( 17.667 17.667 -2.391) 25.100 10.063 ( 17.330 17.330 -4.738) 24.962 11.645 ( -3.244 -3.244 -10.719) 11.660 12.184 ( -5.552 -5.552 -0.234) 7.855 12.262 ( -6.294 -6.294 0.439) 8.912 12.357 ( -2.401 -2.401 12.628) 13.076 13.171 ( 4.702 4.702 -10.523) 12.449 16.577 ( 14.856 14.856 5.740) 21.779 18.524 ( 17.694 17.694 -11.702) 27.624 22.146 ( -3.201 -3.201 5.293) 6.965 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 1.233 5.126 4.284) 6.794 1.882 ( -2.853 -2.628 -3.657) 5.331 2.259 ( -5.027 -13.941 -2.114) 14.970 3.107 ( 1.439 3.347 -0.999) 3.778 3.365 ( -1.386 4.384 0.971) 4.699 3.438 ( 3.161 3.523 -0.531) 4.763 3.593 ( -6.782 -0.628 -10.759) 12.734 3.922 ( -2.051 -22.516 -7.534) 23.831 5.510 ( 2.494 22.721 6.640) 23.803 5.976 ( -10.877 -31.398 3.092) 33.372 6.231 ( 4.129 -16.353 -0.977) 16.895 6.880 ( 3.911 -15.469 12.724) 20.408 7.989 ( -5.990 10.962 1.841) 12.626 8.095 ( -15.264 -10.175 7.594) 19.854 8.529 ( 9.271 -11.270 -10.613) 18.044 9.513 ( 5.073 39.109 7.293) 40.106 10.019 ( 13.718 17.969 3.559) 22.885 10.060 ( 8.578 23.169 -0.802) 24.719 10.434 ( 14.445 11.170 -4.929) 18.914 11.570 ( -3.432 -6.794 -9.861) 12.457 12.094 ( -3.326 -5.281 0.589) 6.269 12.160 ( -3.542 -4.979 -0.479) 6.129 12.337 ( 0.023 -4.125 12.430) 13.097 13.260 ( 3.638 -1.723 -9.702) 10.504 16.805 ( 7.570 13.829 3.959) 16.255 18.807 ( 9.861 18.307 -7.521) 22.112 22.097 ( -1.593 -1.211 3.791) 4.286 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 0.000 5.056 4.325) 6.653 1.847 ( 0.000 -3.097 -8.804) 9.332 2.208 ( -0.000 -16.141 3.900) 16.605 3.120 ( 0.000 3.121 -1.715) 3.561 3.331 ( 0.000 1.389 -0.604) 1.515 3.470 ( 0.000 3.318 -0.262) 3.329 3.540 ( 0.000 2.103 -8.385) 8.645 3.905 ( 0.000 -22.812 -6.776) 23.797 5.528 ( 0.000 25.442 3.891) 25.738 5.862 ( 0.000 -36.396 3.395) 36.554 6.268 ( 0.000 -22.202 -2.236) 22.315 6.975 ( 0.000 -16.436 16.643) 23.391 7.840 ( -0.000 -21.956 9.631) 23.976 7.973 ( 0.000 19.087 -1.458) 19.143 8.634 ( 0.000 -11.066 -11.546) 15.993 9.563 ( 0.000 41.304 7.783) 42.031 10.102 ( -0.000 34.912 -4.962) 35.263 10.206 ( 0.000 9.868 6.935) 12.061 10.583 ( 0.000 11.899 -5.269) 13.013 11.532 ( -0.000 -7.567 -9.010) 11.766 12.058 ( 0.000 -5.346 1.046) 5.447 12.124 ( 0.000 -4.340 -0.988) 4.451 12.341 ( 0.000 -5.514 11.995) 13.202 13.300 ( 0.000 -4.300 -9.418) 10.353 16.881 ( 0.000 13.533 3.281) 13.925 18.908 ( 0.000 18.547 -5.930) 19.472 22.081 ( 0.000 -0.500 3.184) 3.223 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 2.558 2.558 5.853) 6.881 1.812 ( -3.919 -3.919 3.260) 6.430 1.995 ( -10.654 -10.654 -1.002) 15.100 3.150 ( 1.089 1.089 -1.926) 2.466 3.406 ( -2.865 -2.865 0.084) 4.053 3.415 ( -2.866 -2.866 1.981) 4.511 3.596 ( 0.617 0.617 -6.738) 6.794 3.658 ( -2.945 -2.945 -8.096) 9.104 5.453 ( -19.004 -19.004 4.035) 27.177 5.941 ( 16.342 16.342 6.820) 24.096 5.987 ( -7.353 -7.353 -4.344) 11.270 6.647 ( -4.705 -4.705 6.213) 9.103 7.624 ( -22.038 -22.038 11.319) 33.158 8.313 ( 3.579 3.579 -4.486) 6.763 8.374 ( 0.929 0.929 -4.702) 4.882 10.105 ( 16.038 16.038 7.102) 23.766 10.216 ( 11.251 11.251 8.270) 17.932 10.545 ( 14.857 14.857 -5.505) 21.720 10.653 ( 10.871 10.871 -5.882) 16.460 11.450 ( -4.603 -4.603 -8.769) 10.921 12.001 ( -3.574 -3.574 1.799) 5.366 12.083 ( -2.551 -2.551 -1.674) 3.977 12.261 ( -2.987 -2.987 10.356) 11.185 13.233 ( -0.883 -0.883 -8.217) 8.311 17.018 ( 7.124 7.124 2.878) 10.477 19.100 ( 10.243 10.243 -5.397) 15.459 22.081 ( -0.470 -0.470 2.918) 2.993 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.000 1.436 4.690) 4.905 1.794 ( 0.000 -1.726 2.369) 2.932 1.878 ( -0.000 -14.826 5.503) 15.815 3.159 ( 0.000 1.010 -2.629) 2.817 3.328 ( 0.000 -0.785 -0.962) 1.242 3.413 ( 0.000 -7.935 1.488) 8.073 3.604 ( 0.000 3.181 -4.766) 5.730 3.651 ( 0.000 -2.622 -6.532) 7.038 5.255 ( 0.000 -22.189 4.471) 22.635 5.913 ( 0.000 -12.335 -4.147) 13.013 6.088 ( -0.000 29.019 3.835) 29.271 6.684 ( 0.000 -11.227 6.491) 12.968 7.329 ( -0.000 -27.013 9.104) 28.506 8.281 ( 0.000 10.380 -2.304) 10.632 8.452 ( 0.000 -6.435 -4.937) 8.111 10.220 ( -0.000 22.820 7.852) 24.133 10.382 ( 0.000 6.793 7.791) 10.336 10.672 ( -0.000 20.204 -5.897) 21.047 10.793 ( 0.000 8.133 -6.063) 10.144 11.401 ( 0.000 -4.968 -8.262) 9.641 11.963 ( 0.000 -3.713 2.178) 4.305 12.058 ( 0.000 -2.217 -2.045) 3.016 12.229 ( 0.000 -4.828 9.565) 10.714 13.224 ( 0.000 -2.886 -7.677) 8.202 17.090 ( 0.000 6.986 2.439) 7.400 19.205 ( 0.000 10.385 -4.532) 11.331 22.076 ( 0.000 -0.061 2.554) 2.555 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.000 0.000 6.058) 6.058 1.708 ( 0.000 0.000 6.058) 6.058 1.783 ( 0.000 0.000 6.830) 6.830 3.168 ( 0.000 0.000 -3.558) 3.558 3.319 ( 0.000 0.000 -0.013) 0.013 3.319 ( 0.000 0.000 -0.013) 0.013 3.640 ( 0.000 0.000 -4.263) 4.263 3.640 ( 0.000 0.000 -4.263) 4.263 5.023 ( 0.000 0.000 4.985) 4.985 5.787 ( 0.000 0.000 -3.963) 3.963 6.564 ( -0.000 -0.000 1.666) 1.666 6.564 ( 0.000 0.000 1.666) 1.666 6.874 ( 0.000 0.000 11.096) 11.096 8.386 ( 0.000 0.000 -2.631) 2.631 8.386 ( 0.000 0.000 -2.631) 2.631 10.454 ( 0.000 0.000 7.906) 7.906 10.454 ( 0.000 0.000 7.906) 7.906 10.880 ( 0.000 0.000 -6.121) 6.121 10.880 ( 0.000 0.000 -6.121) 6.121 11.348 ( 0.000 0.000 -8.035) 8.035 11.923 ( 0.000 0.000 2.531) 2.531 12.035 ( 0.000 0.000 -2.359) 2.359 12.175 ( 0.000 0.000 8.645) 8.645 13.193 ( 0.000 0.000 -7.021) 7.021 17.160 ( 0.000 0.000 2.082) 2.082 19.312 ( 0.000 0.000 -3.919) 3.919 22.076 ( 0.000 0.000 2.281) 2.281 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 0.000 -0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.983 ( -0.000 0.000 0.000) 0.000 2.597 ( -0.000 0.000 0.000) 0.000 3.412 ( -0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.042 ( -0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 6.341 ( -0.000 -0.000 0.000) 0.000 7.082 ( 0.000 -0.000 0.000) 0.000 7.082 ( -0.000 -0.000 0.000) 0.000 8.347 ( 0.000 0.000 0.000) 0.000 8.347 ( -0.000 -0.000 0.000) 0.000 8.626 ( 0.000 0.000 0.000) 0.000 8.626 ( 0.000 0.000 0.000) 0.000 8.654 ( 0.000 -0.000 0.000) 0.000 12.405 ( -0.000 0.000 0.000) 0.000 13.235 ( -0.000 0.000 0.000) 0.000 13.235 ( 0.000 -0.000 0.000) 0.000 13.266 ( 0.000 0.000 0.000) 0.000 13.266 ( 0.000 0.000 0.000) 0.000 14.360 ( -0.000 0.000 0.000) 0.000 23.868 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 8.928 0.000 0.000) 8.928 1.798 ( 13.534 0.000 0.000) 13.534 2.026 ( 2.070 0.000 -0.000) 2.070 2.113 ( 11.772 0.000 -0.000) 11.772 2.678 ( 5.404 0.000 -0.000) 5.404 3.349 ( -5.454 0.000 0.000) 5.454 4.116 ( 7.137 0.000 0.000) 7.137 4.255 ( 12.925 0.000 0.000) 12.925 4.679 ( -25.514 0.000 0.000) 25.514 5.149 ( 12.174 0.000 0.000) 12.174 5.220 ( 6.570 0.000 0.000) 6.570 5.503 ( 29.353 0.000 0.000) 29.353 6.353 ( 2.229 0.000 -0.000) 2.229 7.098 ( -2.636 0.000 -0.000) 2.636 7.148 ( 6.333 0.000 0.000) 6.333 8.055 ( -10.533 0.000 0.000) 10.533 8.390 ( 4.310 0.000 0.000) 4.310 8.667 ( 4.205 0.000 0.000) 4.205 9.023 ( 50.410 0.000 0.000) 50.410 9.589 ( 46.879 0.000 0.000) 46.879 12.314 ( -7.264 0.000 0.000) 7.264 13.166 ( -7.862 0.000 -0.000) 7.862 13.197 ( -3.755 0.000 0.000) 3.755 13.221 ( -4.459 0.000 -0.000) 4.459 13.519 ( 26.152 0.000 -0.000) 26.152 14.716 ( 31.748 0.000 0.000) 31.748 23.701 ( -15.437 0.000 0.000) 15.437 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 11.224 0.000 0.000) 11.224 1.969 ( -9.013 0.000 0.000) 9.013 2.056 ( 10.770 0.000 -0.000) 10.770 2.396 ( 14.814 0.000 -0.000) 14.814 2.731 ( 0.714 0.000 0.000) 0.714 3.231 ( -5.554 0.000 0.000) 5.554 4.256 ( -11.036 0.000 -0.000) 11.036 4.314 ( 11.966 0.000 0.000) 11.966 4.444 ( 2.297 0.000 0.000) 2.297 5.405 ( 11.329 0.000 0.000) 11.329 5.723 ( 38.300 0.000 0.000) 38.300 6.272 ( 43.691 0.000 0.000) 43.691 6.459 ( 9.134 0.000 0.000) 9.134 6.942 ( -8.257 0.000 -0.000) 8.257 7.321 ( 10.251 0.000 0.000) 10.251 8.182 ( 16.957 0.000 0.000) 16.957 8.524 ( 8.998 0.000 0.000) 8.998 8.801 ( 9.182 0.000 -0.000) 9.182 9.888 ( 29.927 0.000 0.000) 29.927 10.430 ( 36.076 0.000 0.000) 36.076 12.198 ( -1.775 0.000 0.000) 1.775 13.003 ( -7.809 0.000 -0.000) 7.809 13.086 ( -7.185 0.000 0.000) 7.185 13.088 ( -8.568 0.000 -0.000) 8.568 14.183 ( 36.622 0.000 -0.000) 36.622 15.489 ( 41.747 0.000 0.000) 41.747 23.312 ( -21.531 0.000 0.000) 21.531 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -14.361 0.000 0.000) 14.361 2.148 ( 9.153 0.000 0.000) 9.153 2.212 ( 4.410 0.000 0.000) 4.410 2.669 ( 11.740 0.000 0.000) 11.740 2.755 ( 1.346 0.000 0.000) 1.346 3.143 ( -2.908 0.000 -0.000) 2.908 3.957 ( -16.345 0.000 0.000) 16.345 4.570 ( 12.747 0.000 0.000) 12.747 4.612 ( 10.642 0.000 -0.000) 10.642 5.650 ( 12.259 0.000 0.000) 12.259 6.300 ( 10.703 0.000 -0.000) 10.703 6.739 ( 19.177 0.000 -0.000) 19.177 7.002 ( 19.558 0.000 0.000) 19.558 7.151 ( 40.808 0.000 -0.000) 40.808 7.535 ( 10.402 0.000 0.000) 10.402 8.563 ( 18.829 0.000 0.000) 18.829 8.751 ( 13.343 0.000 0.000) 13.343 9.040 ( 14.412 0.000 0.000) 14.412 10.156 ( -2.375 0.000 0.000) 2.375 11.063 ( 27.201 0.000 -0.000) 27.201 12.326 ( 14.847 0.000 0.000) 14.847 12.862 ( -5.942 0.000 0.000) 5.942 12.881 ( -11.737 0.000 -0.000) 11.737 12.913 ( -9.718 0.000 0.000) 9.718 14.885 ( 31.070 0.000 -0.000) 31.070 16.304 ( 37.636 0.000 0.000) 37.636 22.884 ( -19.985 0.000 0.000) 19.985 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -10.578 0.000 0.000) 10.578 2.229 ( -2.535 0.000 0.000) 2.535 2.302 ( 6.043 0.000 0.000) 6.043 2.762 ( -0.811 0.000 -0.000) 0.811 2.861 ( 7.320 0.000 0.000) 7.320 3.116 ( 0.080 0.000 -0.000) 0.080 3.655 ( -12.622 0.000 0.000) 12.622 4.798 ( 7.271 0.000 0.000) 7.271 4.804 ( 9.909 0.000 0.000) 9.909 5.873 ( 9.384 0.000 0.000) 9.384 6.308 ( -3.765 0.000 0.000) 3.765 7.215 ( 27.016 0.000 -0.000) 27.016 7.507 ( 23.504 0.000 0.000) 23.504 7.721 ( 7.704 0.000 0.000) 7.704 7.857 ( 28.331 0.000 -0.000) 28.331 8.905 ( 14.747 0.000 0.000) 14.747 9.043 ( 14.803 0.000 0.000) 14.803 9.363 ( 16.798 0.000 0.000) 16.798 9.900 ( -20.074 0.000 0.000) 20.074 11.525 ( 18.049 0.000 -0.000) 18.049 12.629 ( -12.737 0.000 0.000) 12.737 12.707 ( -10.245 0.000 0.000) 10.245 12.727 ( 22.236 0.000 -0.000) 22.236 12.777 ( -2.078 0.000 0.000) 2.078 15.397 ( 19.458 0.000 0.000) 19.458 16.968 ( 27.559 0.000 0.000) 27.559 22.529 ( -14.873 0.000 0.000) 14.873 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -5.186 0.000 0.000) 5.186 2.142 ( -4.800 0.000 0.000) 4.800 2.392 ( 2.972 0.000 0.000) 2.972 2.731 ( -1.801 0.000 -0.000) 1.801 2.968 ( 3.408 0.000 0.000) 3.408 3.132 ( 1.134 0.000 -0.000) 1.134 3.467 ( -6.059 0.000 0.000) 6.059 4.905 ( 3.429 0.000 0.000) 3.429 4.958 ( 5.225 0.000 0.000) 5.225 6.018 ( 4.805 0.000 0.000) 4.805 6.237 ( -2.707 0.000 0.000) 2.707 7.768 ( 25.786 0.000 -0.000) 25.786 7.839 ( 3.969 0.000 0.000) 3.969 7.858 ( 11.207 0.000 0.000) 11.207 8.284 ( 14.241 0.000 -0.000) 14.241 9.145 ( 8.692 0.000 0.000) 8.692 9.308 ( 10.331 0.000 0.000) 10.331 9.443 ( -22.926 0.000 -0.000) 22.926 9.670 ( 12.259 0.000 0.000) 12.259 11.776 ( 7.102 0.000 -0.000) 7.102 12.398 ( -9.261 0.000 0.000) 9.261 12.525 ( -7.112 0.000 0.000) 7.112 12.778 ( 1.562 0.000 -0.000) 1.562 13.125 ( 15.308 0.000 0.000) 15.308 15.677 ( 8.672 0.000 0.000) 8.672 17.397 ( 14.580 0.000 0.000) 14.580 22.296 ( -7.957 0.000 0.000) 7.957 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 -0.000) 0.000 8.089 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 -0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.236 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.803 ( 0.000 0.000 0.000) 0.000 11.841 ( 0.000 0.000 0.000) 0.000 12.297 ( 0.000 0.000 0.000) 0.000 12.449 ( 0.000 0.000 0.000) 0.000 12.801 ( 0.000 0.000 -0.000) 0.000 13.287 ( 0.000 0.000 0.000) 0.000 15.761 ( 0.000 0.000 0.000) 0.000 17.545 ( 0.000 0.000 0.000) 0.000 22.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 3.585 3.585 0.000) 5.070 2.004 ( 13.483 13.483 0.000) 19.068 2.051 ( 0.590 0.590 -0.000) 0.834 2.218 ( 9.974 9.974 -0.000) 14.105 2.717 ( 1.865 1.865 0.000) 2.637 3.281 ( -5.845 -5.845 0.000) 8.266 4.154 ( 2.405 2.405 0.000) 3.401 4.516 ( -10.165 -10.165 -0.000) 14.376 4.521 ( 20.036 20.036 0.000) 28.335 5.185 ( 8.413 8.413 0.000) 11.898 5.453 ( 13.888 13.888 -0.000) 19.641 5.597 ( 18.982 18.982 0.000) 26.845 6.341 ( 0.708 0.708 0.000) 1.001 6.877 ( -12.140 -12.140 -0.000) 17.169 7.354 ( 11.375 11.375 -0.000) 16.086 8.092 ( 5.569 5.569 0.000) 7.876 8.484 ( 6.057 6.057 -0.000) 8.566 8.656 ( 1.689 1.689 -0.000) 2.388 9.431 ( 33.748 33.748 -0.000) 47.727 9.982 ( 31.014 31.014 0.000) 43.861 12.251 ( -5.101 -5.101 0.000) 7.213 13.104 ( -5.673 -5.673 -0.000) 8.022 13.123 ( -5.409 -5.409 0.000) 7.650 13.168 ( -4.732 -4.732 -0.000) 6.692 13.802 ( 24.895 24.895 -0.000) 35.207 15.013 ( 27.358 27.358 0.000) 38.691 23.556 ( -13.516 -13.516 0.000) 19.114 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 7.598 -2.794 0.000) 8.095 1.966 ( -9.953 -1.478 0.000) 10.062 2.257 ( 10.990 12.483 -0.000) 16.631 2.468 ( 13.447 6.852 -0.000) 15.092 2.729 ( 0.896 0.161 0.000) 0.910 3.149 ( -6.518 -6.933 0.000) 9.516 4.150 ( -4.920 -2.503 0.000) 5.520 4.476 ( 6.274 3.999 -0.000) 7.440 4.739 ( 4.578 28.681 0.000) 29.044 5.678 ( 12.769 23.482 0.000) 26.729 5.684 ( 34.053 -2.387 -0.000) 34.137 6.261 ( 34.213 1.454 0.000) 34.244 6.448 ( 14.811 1.680 0.000) 14.906 6.709 ( -1.617 -11.620 -0.000) 11.732 7.576 ( 10.617 14.123 -0.000) 17.668 8.273 ( 10.360 10.716 -0.000) 14.905 8.623 ( 8.503 7.329 -0.000) 11.225 8.795 ( 12.662 -0.534 -0.000) 12.674 10.034 ( 20.235 11.844 0.000) 23.447 10.612 ( 29.271 15.964 0.000) 33.342 12.183 ( 0.658 -0.735 0.000) 0.987 12.968 ( -7.183 -3.371 -0.000) 7.934 12.996 ( -7.283 -7.562 0.000) 10.499 13.037 ( -8.186 -4.839 -0.000) 9.510 14.419 ( 33.705 21.314 -0.000) 39.879 15.702 ( 38.146 20.161 0.000) 43.146 23.210 ( -19.317 -9.526 0.000) 21.539 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -13.783 -0.964 0.000) 13.817 1.982 ( 5.363 -6.632 0.000) 8.529 2.437 ( 6.782 12.371 0.000) 14.107 2.720 ( 10.794 4.837 -0.000) 11.828 2.777 ( 3.179 2.846 0.000) 4.267 3.039 ( -4.049 -8.732 -0.000) 9.625 3.940 ( -14.166 -0.383 0.000) 14.172 4.662 ( 9.517 5.175 -0.000) 10.833 4.869 ( 8.273 21.437 -0.000) 22.978 5.970 ( 15.220 27.789 0.000) 31.684 6.147 ( 8.742 -9.587 -0.000) 12.974 6.647 ( 18.303 -7.762 0.000) 19.881 6.954 ( 25.120 -0.977 0.000) 25.139 7.129 ( 36.287 0.969 0.000) 36.300 7.783 ( 9.706 16.477 -0.000) 19.124 8.469 ( 9.630 -3.346 -0.000) 10.194 8.845 ( 13.590 7.054 -0.000) 15.312 9.139 ( 19.739 6.482 0.000) 20.776 10.161 ( -6.699 -0.441 0.000) 6.714 11.142 ( 23.268 7.199 -0.000) 24.356 12.345 ( 15.314 2.347 0.000) 15.492 12.827 ( -7.878 -3.404 -0.000) 8.582 12.831 ( -8.911 -7.419 0.000) 11.595 12.848 ( -8.888 -3.199 0.000) 9.446 15.067 ( 28.854 16.792 -0.000) 33.384 16.462 ( 35.654 15.132 0.000) 38.732 22.823 ( -18.308 -5.846 0.000) 19.219 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -9.643 1.076 0.000) 9.702 2.038 ( -0.066 -8.748 0.000) 8.748 2.532 ( 2.886 12.735 0.000) 13.058 2.810 ( 0.670 5.026 0.000) 5.070 2.909 ( 7.068 4.559 0.000) 8.411 2.993 ( -0.681 -10.330 -0.000) 10.352 3.656 ( -12.572 0.468 0.000) 12.581 4.811 ( 5.212 2.454 -0.000) 5.761 5.034 ( 7.332 13.805 -0.000) 15.631 6.208 ( 0.488 -2.411 0.000) 2.460 6.250 ( 11.793 33.664 -0.000) 35.670 7.108 ( 26.633 -10.837 -0.000) 28.754 7.463 ( 21.290 -4.230 0.000) 21.707 7.739 ( 23.729 -7.828 0.000) 24.987 7.952 ( 6.740 18.935 -0.000) 20.099 8.685 ( 11.644 -14.186 0.000) 18.353 9.149 ( 15.296 7.989 -0.000) 17.257 9.530 ( 17.995 10.627 0.000) 20.899 9.858 ( -20.774 -4.353 0.000) 21.225 11.539 ( 15.506 1.273 -0.000) 15.559 12.604 ( -11.702 -2.502 -0.000) 11.966 12.618 ( -5.617 -6.563 0.000) 8.638 12.756 ( -1.843 -2.092 -0.000) 2.788 12.762 ( 17.550 1.822 0.000) 17.645 15.546 ( 18.401 13.966 0.000) 23.101 17.097 ( 26.638 12.533 0.000) 29.439 22.495 ( -13.792 -3.226 0.000) 14.164 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -4.549 2.850 0.000) 5.368 1.994 ( -3.222 -9.252 0.000) 9.797 2.567 ( 0.843 11.999 0.000) 12.029 2.802 ( -0.957 7.081 -0.000) 7.145 2.998 ( 0.712 -11.125 -0.000) 11.148 3.014 ( 3.363 4.356 0.000) 5.503 3.466 ( -6.062 0.051 0.000) 6.062 4.882 ( 2.063 -0.390 0.000) 2.100 5.147 ( 3.769 8.754 -0.000) 9.531 6.210 ( 0.008 5.129 0.000) 5.129 6.430 ( 5.997 37.210 0.000) 37.690 7.659 ( 25.761 -12.419 -0.000) 28.598 7.770 ( 9.444 -9.900 0.000) 13.682 8.051 ( 3.151 19.155 0.000) 19.412 8.091 ( 11.545 -14.367 0.000) 18.431 8.904 ( 8.864 -16.741 0.000) 18.943 9.317 ( -11.649 -4.526 0.000) 12.498 9.500 ( -0.729 8.358 0.000) 8.390 9.833 ( 11.327 10.772 -0.000) 15.632 11.752 ( 5.868 -2.317 -0.000) 6.309 12.393 ( -8.368 -0.678 -0.000) 8.395 12.467 ( -6.247 -5.243 0.000) 8.155 12.762 ( 1.774 -1.610 -0.000) 2.396 13.127 ( 14.404 0.107 0.000) 14.404 15.813 ( 8.347 12.811 0.000) 15.291 17.513 ( 14.216 11.370 0.000) 18.203 22.279 ( -7.418 -1.666 0.000) 7.603 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 0.000 3.538 0.000) 3.538 1.954 ( 0.000 -9.145 0.000) 9.145 2.574 ( 0.000 11.252 0.000) 11.252 2.789 ( 0.000 7.850 0.000) 7.850 3.007 ( 0.000 -11.365 0.000) 11.365 3.047 ( 0.000 4.324 0.000) 4.324 3.407 ( 0.000 -0.071 0.000) 0.071 4.902 ( 0.000 -1.528 0.000) 1.528 5.185 ( 0.000 6.935 0.000) 6.935 6.211 ( 0.000 7.993 0.000) 7.993 6.491 ( 0.000 38.333 0.000) 38.333 7.862 ( 0.000 -12.055 -0.000) 12.055 7.980 ( 0.000 -14.768 0.000) 14.768 8.082 ( 0.000 18.771 0.000) 18.771 8.210 ( 0.000 -14.960 0.000) 14.960 8.999 ( 0.000 -16.732 0.000) 16.732 9.069 ( -0.000 -7.332 0.000) 7.332 9.565 ( 0.000 11.480 0.000) 11.480 9.954 ( -0.000 10.138 0.000) 10.138 11.805 ( -0.000 -3.437 -0.000) 3.437 12.302 ( 0.000 0.229 -0.000) 0.229 12.400 ( 0.000 -4.447 0.000) 4.447 12.788 ( 0.000 -1.449 -0.000) 1.449 13.279 ( 0.000 -0.766 0.000) 0.766 15.895 ( 0.000 12.558 0.000) 12.558 17.658 ( 0.000 11.036 0.000) 11.036 22.203 ( 0.000 -1.141 0.000) 1.141 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 2.668 2.668 0.000) 3.773 1.861 ( -8.883 -8.883 0.000) 12.562 2.491 ( 10.305 10.305 0.000) 14.574 2.649 ( 10.397 10.397 -0.000) 14.704 2.769 ( 4.245 4.245 0.000) 6.003 2.991 ( -8.157 -8.157 -0.000) 11.535 4.100 ( -3.969 -3.969 0.000) 5.613 4.624 ( 10.128 10.128 -0.000) 14.324 5.103 ( 0.587 0.587 -0.000) 0.830 5.835 ( 20.701 20.701 0.000) 29.276 6.035 ( 9.717 9.717 -0.000) 13.741 6.540 ( 12.064 12.064 0.000) 17.061 6.634 ( 30.689 30.689 0.000) 43.400 6.669 ( 9.524 9.524 -0.000) 13.469 7.766 ( 6.131 6.131 -0.000) 8.670 8.598 ( 15.156 15.156 0.000) 21.434 8.768 ( 7.569 7.569 -0.000) 10.704 8.820 ( 7.808 7.808 0.000) 11.042 10.211 ( 2.373 2.373 0.000) 3.355 10.975 ( 18.279 18.279 -0.000) 25.851 12.223 ( 6.085 6.085 0.000) 8.606 12.825 ( -8.847 -8.847 0.000) 12.512 12.874 ( -5.657 -5.657 -0.000) 8.000 12.906 ( -7.840 -7.840 -0.000) 11.088 14.943 ( 28.360 28.360 -0.000) 40.107 16.237 ( 30.950 30.950 0.000) 43.770 22.960 ( -14.331 -14.331 0.000) 20.268 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -9.888 -3.452 0.000) 10.473 1.912 ( 2.498 -0.652 0.000) 2.581 2.666 ( 7.010 10.110 0.000) 12.302 2.842 ( -6.050 -10.104 0.000) 11.777 2.854 ( 8.821 8.168 -0.000) 12.022 2.882 ( 6.531 7.181 -0.000) 9.707 3.944 ( -11.644 0.132 0.000) 11.645 4.826 ( 8.280 10.873 -0.000) 13.667 5.007 ( -4.677 -11.366 -0.000) 12.291 6.230 ( 15.444 17.849 0.000) 23.603 6.280 ( 16.876 -4.660 -0.000) 17.508 6.786 ( 14.167 23.137 0.000) 27.129 7.041 ( 21.671 11.384 0.000) 24.479 7.304 ( 28.358 20.508 0.000) 34.997 7.907 ( 9.850 -4.002 -0.000) 10.632 8.682 ( -0.383 23.860 -0.000) 23.863 8.974 ( 13.740 5.798 -0.000) 14.913 9.234 ( 25.272 2.872 0.000) 25.434 10.083 ( -14.151 -8.424 0.000) 16.469 11.314 ( 14.972 8.897 -0.000) 17.416 12.441 ( 14.301 7.441 0.000) 16.121 12.652 ( -7.553 -9.445 0.000) 12.094 12.725 ( -9.524 -6.570 -0.000) 11.570 12.763 ( -5.183 -4.903 0.000) 7.135 15.490 ( 24.648 23.359 -0.000) 33.958 16.879 ( 31.277 25.051 0.000) 40.072 22.666 ( -14.212 -9.179 0.000) 16.919 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -6.156 2.043 0.000) 6.486 1.920 ( -2.067 -2.874 0.000) 3.540 2.759 ( -1.149 -6.615 0.000) 6.714 2.773 ( 2.591 5.337 0.000) 5.933 2.965 ( 3.313 9.897 -0.000) 10.437 3.030 ( 6.615 7.059 0.000) 9.674 3.676 ( -13.231 1.250 0.000) 13.290 4.929 ( 2.182 9.490 -0.000) 9.738 4.964 ( -0.172 -19.987 -0.000) 19.988 6.486 ( 10.575 24.135 0.000) 26.350 6.715 ( 24.868 -13.407 0.000) 28.251 7.094 ( 15.662 26.571 0.000) 30.843 7.345 ( 7.769 -5.077 0.000) 9.281 7.700 ( 11.744 10.710 0.000) 15.894 8.197 ( 17.324 -1.830 0.000) 17.420 8.676 ( 0.151 20.862 0.000) 20.862 9.289 ( 13.537 5.250 0.000) 14.520 9.704 ( 20.212 6.624 0.000) 21.269 9.717 ( -18.459 -9.409 -0.000) 20.718 11.564 ( 9.356 0.848 -0.000) 9.395 12.466 ( -7.258 -8.051 0.000) 10.840 12.528 ( -9.626 -5.038 0.000) 10.865 12.694 ( -1.198 -3.913 -0.000) 4.093 12.813 ( 17.659 3.503 0.000) 18.003 15.906 ( 16.314 20.280 -0.000) 26.028 17.450 ( 24.464 21.626 0.000) 32.653 22.408 ( -10.996 -5.133 0.000) 12.135 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -2.569 5.694 0.000) 6.246 1.845 ( -4.339 -5.111 0.000) 6.704 2.754 ( 0.667 -11.196 0.000) 11.216 2.804 ( 0.258 9.906 0.000) 9.909 3.004 ( 0.767 12.167 -0.000) 12.191 3.130 ( 3.273 6.806 0.000) 7.552 3.466 ( -6.888 -0.155 0.000) 6.890 4.941 ( -0.250 6.914 0.000) 6.918 4.973 ( 0.658 -23.053 0.000) 23.062 6.656 ( 6.036 32.053 0.000) 32.616 7.196 ( 20.193 -10.929 0.000) 22.961 7.381 ( 11.323 28.672 0.000) 30.827 7.417 ( 1.009 -23.524 0.000) 23.545 7.856 ( 6.200 -5.221 -0.000) 8.105 8.496 ( 10.163 14.193 0.000) 17.457 8.696 ( 2.055 7.177 0.000) 7.465 9.138 ( -20.879 -12.141 0.000) 24.153 9.700 ( 9.527 10.319 0.000) 14.044 10.023 ( 11.087 8.147 -0.000) 13.758 11.685 ( 2.944 -4.326 -0.000) 5.233 12.339 ( -4.748 -6.887 -0.000) 8.365 12.358 ( -6.533 -2.958 0.000) 7.172 12.710 ( 2.031 -3.598 -0.000) 4.131 13.129 ( 12.140 0.116 0.000) 12.140 16.147 ( 7.686 18.992 0.000) 20.488 17.837 ( 13.324 19.973 0.000) 24.009 22.234 ( -5.981 -2.570 0.000) 6.510 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.000 6.948 0.000) 6.948 1.792 ( 0.000 -6.175 0.000) 6.175 2.765 ( 0.000 -11.910 0.000) 11.910 2.802 ( 0.000 10.659 0.000) 10.659 3.009 ( 0.000 13.119 0.000) 13.119 3.163 ( 0.000 6.768 0.000) 6.768 3.399 ( 0.000 -0.806 0.000) 0.806 4.937 ( 0.000 5.698 0.000) 5.698 4.981 ( 0.000 -23.730 -0.000) 23.730 6.719 ( 0.000 36.329 0.000) 36.329 7.423 ( 0.000 -31.231 0.000) 31.231 7.449 ( -0.000 52.849 0.000) 52.849 7.461 ( 0.000 -31.741 -0.000) 31.741 7.964 ( 0.000 -13.044 -0.000) 13.044 8.587 ( -0.000 30.603 0.000) 30.603 8.733 ( 0.000 -8.771 0.000) 8.771 8.861 ( -0.000 -12.477 0.000) 12.477 9.807 ( 0.000 12.091 0.000) 12.091 10.138 ( 0.000 8.222 -0.000) 8.222 11.709 ( -0.000 -5.876 -0.000) 5.876 12.289 ( 0.000 -1.940 -0.000) 1.940 12.289 ( 0.000 -6.091 0.000) 6.091 12.738 ( 0.000 -3.653 -0.000) 3.653 13.257 ( 0.000 -1.384 0.000) 1.384 16.223 ( 0.000 18.700 0.000) 18.700 17.973 ( 0.000 19.481 0.000) 19.481 22.173 ( 0.000 -1.684 0.000) 1.684 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -2.961 -2.961 0.000) 4.188 1.927 ( 1.115 1.115 0.000) 1.576 2.649 ( -8.458 -8.458 0.000) 11.961 2.842 ( 7.047 7.047 0.000) 9.965 3.026 ( 8.236 8.236 0.000) 11.648 3.041 ( 8.002 8.002 -0.000) 11.317 3.903 ( -5.593 -5.593 0.000) 7.910 4.662 ( -16.795 -16.795 -0.000) 23.752 5.061 ( 10.642 10.642 -0.000) 15.050 6.206 ( 1.197 1.197 0.000) 1.693 6.532 ( 9.036 9.036 -0.000) 12.779 7.079 ( 8.583 8.583 0.000) 12.138 7.426 ( 20.955 20.955 0.000) 29.635 7.811 ( -0.475 -0.475 -0.000) 0.671 7.921 ( 31.243 31.243 0.000) 44.184 9.132 ( 11.769 11.769 -0.000) 16.645 9.198 ( 14.647 14.647 0.000) 20.713 9.318 ( 15.788 15.788 0.000) 22.327 9.812 ( -17.784 -17.784 0.000) 25.151 11.472 ( 6.323 6.323 -0.000) 8.942 12.462 ( -8.467 -8.467 0.000) 11.974 12.572 ( -8.261 -8.261 -0.000) 11.683 12.647 ( 11.845 11.845 -0.000) 16.752 12.665 ( -4.322 -4.322 0.000) 6.112 15.949 ( 21.096 21.096 -0.000) 29.834 17.419 ( 27.164 27.164 0.000) 38.416 22.473 ( -9.450 -9.450 0.000) 13.365 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -0.981 3.321 0.000) 3.463 1.911 ( -3.618 1.372 0.000) 3.869 2.526 ( -3.148 -11.557 0.000) 11.978 2.949 ( 3.599 7.171 0.000) 8.023 3.170 ( 5.741 8.900 -0.000) 10.592 3.183 ( 5.878 8.419 -0.000) 10.268 3.695 ( -13.514 0.325 0.000) 13.518 4.447 ( -4.787 -27.555 0.000) 27.968 5.189 ( 1.788 15.672 -0.000) 15.774 6.376 ( 14.608 -15.409 0.000) 21.233 6.640 ( 2.887 -11.563 0.000) 11.918 7.231 ( 7.670 -6.462 0.000) 10.029 7.540 ( -3.695 24.370 -0.000) 24.649 8.107 ( 21.864 -4.075 -0.000) 22.241 8.348 ( 11.026 38.603 0.000) 40.147 9.263 ( 1.040 32.226 -0.000) 32.243 9.314 ( -13.898 -4.747 0.000) 14.686 9.568 ( 12.767 -0.310 -0.000) 12.771 9.819 ( 23.395 5.575 -0.000) 24.050 11.561 ( 2.490 -1.287 -0.000) 2.803 12.309 ( -6.503 -7.221 0.000) 9.717 12.406 ( -7.834 -6.779 -0.000) 10.360 12.607 ( -1.074 -4.386 -0.000) 4.516 12.904 ( 12.844 5.419 0.000) 13.940 16.313 ( 14.561 19.011 -0.000) 23.947 17.927 ( 22.204 24.461 0.000) 33.036 22.300 ( -7.454 -5.294 0.000) 9.143 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 0.035 7.175 0.000) 7.175 1.793 ( -6.541 -0.164 0.000) 6.543 2.512 ( 0.858 -12.397 0.000) 12.427 2.989 ( 0.508 7.450 0.000) 7.467 3.251 ( 2.424 11.262 -0.000) 11.520 3.275 ( 3.122 7.387 0.000) 8.019 3.456 ( -8.511 -0.817 0.000) 8.550 4.408 ( -0.388 -30.217 0.000) 30.220 5.174 ( -1.896 16.281 0.000) 16.391 6.675 ( 0.902 -31.490 0.000) 31.503 6.682 ( 12.489 -26.273 -0.000) 29.091 7.429 ( 12.450 -17.375 0.000) 21.375 7.463 ( -3.049 28.449 -0.000) 28.612 8.412 ( -4.599 26.361 -0.000) 26.760 8.470 ( 12.909 -4.373 0.000) 13.630 8.938 ( -14.823 5.311 0.000) 15.746 9.281 ( 0.703 35.923 -0.000) 35.929 9.912 ( 13.789 10.744 0.000) 17.481 10.183 ( 12.244 8.245 -0.000) 14.762 11.580 ( -0.166 -5.911 -0.000) 5.913 12.206 ( -3.559 -6.054 0.000) 7.023 12.273 ( -5.004 -5.386 0.000) 7.351 12.617 ( 1.480 -5.504 -0.000) 5.700 13.130 ( 8.675 0.016 0.000) 8.675 16.531 ( 7.118 18.142 0.000) 19.489 18.281 ( 12.344 23.041 0.000) 26.139 22.182 ( -4.076 -2.477 0.000) 4.770 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 0.000 8.423 -0.000) 8.423 1.715 ( 0.000 -1.528 0.000) 1.528 2.526 ( 0.000 -12.199 0.000) 12.199 2.989 ( 0.000 7.596 0.000) 7.596 3.274 ( 0.000 12.085 0.000) 12.085 3.307 ( 0.000 7.229 0.000) 7.229 3.372 ( 0.000 -1.825 -0.000) 1.825 4.406 ( 0.000 -30.621 0.000) 30.621 5.151 ( 0.000 15.811 0.000) 15.811 6.683 ( 0.000 -39.760 0.000) 39.760 6.809 ( 0.000 -31.446 -0.000) 31.446 7.431 ( 0.000 31.427 0.000) 31.427 7.625 ( 0.000 -20.494 -0.000) 20.494 8.278 ( -0.000 5.075 0.000) 5.075 8.603 ( 0.000 -5.399 0.000) 5.399 8.806 ( 0.000 29.195 0.000) 29.195 9.288 ( 0.000 37.702 -0.000) 37.702 10.054 ( 0.000 12.458 0.000) 12.458 10.307 ( 0.000 9.059 -0.000) 9.059 11.575 ( -0.000 -7.231 -0.000) 7.231 12.170 ( 0.000 -5.512 0.000) 5.512 12.220 ( 0.000 -4.741 0.000) 4.741 12.638 ( 0.000 -6.226 -0.000) 6.226 13.223 ( 0.000 -2.083 0.000) 2.083 16.602 ( 0.000 17.941 0.000) 17.941 18.408 ( 0.000 22.602 0.000) 22.602 22.140 ( 0.000 -1.475 0.000) 1.475 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 3.550 3.550 0.000) 5.020 1.932 ( -0.986 -0.986 0.000) 1.395 2.314 ( -8.242 -8.242 0.000) 11.656 3.057 ( 3.534 3.534 0.000) 4.998 3.315 ( 6.073 6.073 0.000) 8.588 3.345 ( 6.468 6.468 -0.000) 9.147 3.653 ( -6.581 -6.581 0.000) 9.307 3.971 ( -16.028 -16.028 0.000) 22.667 5.491 ( 11.255 11.255 -0.000) 15.916 6.172 ( -3.168 -3.168 -0.000) 4.480 6.307 ( -17.422 -17.422 0.000) 24.639 7.062 ( -7.706 -7.706 0.000) 10.898 7.992 ( 7.867 7.867 0.000) 11.126 8.080 ( 10.549 10.549 0.000) 14.919 8.649 ( -12.598 -12.598 0.000) 17.816 9.397 ( 15.247 15.247 0.000) 21.563 9.738 ( 16.756 16.756 0.000) 23.697 9.822 ( 16.492 16.492 -0.000) 23.323 9.994 ( 16.594 16.594 0.000) 23.467 11.515 ( -2.988 -2.988 -0.000) 4.226 12.182 ( -5.251 -5.251 0.000) 7.427 12.267 ( -6.638 -6.638 0.000) 9.388 12.531 ( -2.855 -2.855 -0.000) 4.037 13.022 ( 5.951 5.951 0.000) 8.416 16.645 ( 13.547 13.547 0.000) 19.158 18.391 ( 20.571 20.571 0.000) 29.092 22.203 ( -4.115 -4.115 0.000) 5.819 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 2.227 6.300 -0.000) 6.682 1.822 ( -8.214 2.481 0.000) 8.580 2.243 ( 0.239 -14.435 0.000) 14.437 3.098 ( 0.734 3.325 0.000) 3.405 3.411 ( 3.333 6.181 0.000) 7.022 3.438 ( -10.129 -0.774 0.000) 10.158 3.439 ( 2.976 6.853 -0.000) 7.471 3.836 ( -1.426 -24.819 0.000) 24.860 5.581 ( -0.230 23.027 0.000) 23.029 6.013 ( -10.648 -30.924 0.000) 32.706 6.216 ( 3.328 -18.983 -0.000) 19.272 7.029 ( 6.151 -20.316 0.000) 21.227 7.972 ( -1.935 20.432 0.000) 20.524 8.244 ( -21.925 -22.457 0.000) 31.385 8.379 ( 11.132 -4.519 0.000) 12.015 9.607 ( 5.905 38.693 0.000) 39.141 9.984 ( 4.504 31.538 -0.000) 31.858 10.128 ( 16.425 10.382 0.000) 19.431 10.365 ( 14.061 9.598 -0.000) 17.025 11.456 ( -2.520 -6.103 -0.000) 6.603 12.101 ( -2.747 -4.333 0.000) 5.130 12.154 ( -4.173 -5.905 0.000) 7.231 12.497 ( -0.641 -6.062 -0.000) 6.096 13.129 ( 4.229 -0.125 0.000) 4.231 16.851 ( 6.784 13.121 0.000) 14.770 18.722 ( 11.598 19.658 0.000) 22.825 22.139 ( -2.206 -1.737 0.000) 2.807 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 7.187 -0.000) 7.187 1.720 ( 0.000 1.520 0.000) 1.520 2.254 ( 0.000 -15.028 0.000) 15.028 3.101 ( 0.000 3.428 0.000) 3.428 3.334 ( 0.000 -1.614 0.000) 1.614 3.445 ( 0.000 6.251 0.000) 6.251 3.469 ( -0.000 6.994 0.000) 6.994 3.827 ( 0.000 -25.113 0.000) 25.113 5.570 ( 0.000 25.187 0.000) 25.187 5.903 ( 0.000 -35.795 0.000) 35.795 6.239 ( 0.000 -24.159 -0.000) 24.159 7.171 ( 0.000 -23.172 0.000) 23.172 7.951 ( 0.000 20.206 0.000) 20.206 7.957 ( -0.000 -23.655 -0.000) 23.655 8.493 ( 0.000 -5.488 0.000) 5.488 9.665 ( -0.000 41.449 0.000) 41.449 10.031 ( -0.000 33.871 -0.000) 33.871 10.300 ( 0.000 11.416 0.000) 11.416 10.507 ( 0.000 10.468 -0.000) 10.468 11.428 ( -0.000 -7.006 0.000) 7.006 12.073 ( 0.000 -4.012 0.000) 4.012 12.111 ( 0.000 -5.623 -0.000) 5.623 12.494 ( 0.000 -7.715 -0.000) 7.715 13.175 ( 0.000 -2.568 0.000) 2.568 16.919 ( 0.000 13.017 0.000) 13.017 18.841 ( 0.000 19.368 0.000) 19.368 22.116 ( 0.000 -0.872 0.000) 0.872 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 3.573 3.573 -0.000) 5.053 1.849 ( -2.759 -2.759 0.000) 3.902 1.975 ( -8.131 -8.131 0.000) 11.499 3.130 ( 0.357 0.357 0.000) 0.505 3.415 ( -4.579 -4.579 0.000) 6.475 3.470 ( -8.016 -8.016 0.000) 11.336 3.512 ( 3.619 3.619 0.000) 5.118 3.535 ( 2.897 2.897 0.000) 4.097 5.501 ( -18.534 -18.534 0.000) 26.211 5.938 ( -7.648 -7.648 -0.000) 10.816 6.017 ( 15.177 15.177 0.000) 21.464 6.715 ( -6.760 -6.760 0.000) 9.561 7.756 ( -24.036 -24.036 0.000) 33.992 8.262 ( 4.708 4.708 0.000) 6.658 8.318 ( 2.449 2.449 0.000) 3.464 10.202 ( 16.872 16.872 0.000) 23.861 10.331 ( 11.189 11.189 0.000) 15.824 10.466 ( 13.935 13.935 -0.000) 19.707 10.565 ( 10.640 10.640 -0.000) 15.048 11.349 ( -4.033 -4.033 0.000) 5.703 12.034 ( -2.284 -2.284 0.000) 3.231 12.052 ( -3.835 -3.835 -0.000) 5.424 12.391 ( -4.060 -4.060 0.000) 5.741 13.127 ( -0.054 -0.054 0.000) 0.077 17.051 ( 6.636 6.636 0.000) 9.384 19.040 ( 11.168 11.168 0.000) 15.794 22.113 ( -0.839 -0.839 0.000) 1.187 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.000 1.740 -0.000) 1.740 1.819 ( 0.000 4.016 0.000) 4.016 1.941 ( 0.000 -14.302 0.000) 14.302 3.131 ( 0.000 -0.001 0.000) 0.001 3.318 ( 0.000 -0.038 0.000) 0.038 3.443 ( 0.000 -12.475 0.000) 12.475 3.549 ( 0.000 3.839 0.000) 3.839 3.563 ( -0.000 2.747 0.000) 2.747 5.308 ( 0.000 -21.629 0.000) 21.629 5.864 ( 0.000 -12.545 -0.000) 12.545 6.129 ( -0.000 29.024 0.000) 29.024 6.756 ( 0.000 -16.166 0.000) 16.166 7.435 ( -0.000 -27.264 0.000) 27.264 8.255 ( 0.000 10.067 0.000) 10.067 8.396 ( 0.000 -3.713 0.000) 3.713 10.329 ( -0.000 23.109 0.000) 23.109 10.492 ( 0.000 7.070 0.000) 7.070 10.584 ( -0.000 19.673 -0.000) 19.673 10.702 ( 0.000 7.903 -0.000) 7.903 11.307 ( -0.000 -4.666 0.000) 4.666 12.010 ( 0.000 -2.147 0.000) 2.147 12.012 ( 0.000 -3.747 -0.000) 3.747 12.348 ( 0.000 -6.030 0.000) 6.030 13.127 ( 0.000 -1.945 -0.000) 1.945 17.117 ( 0.000 6.597 0.000) 6.597 19.154 ( 0.000 11.030 0.000) 11.030 22.105 ( 0.000 -0.337 0.000) 0.337 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.000 0.000 -0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 -0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 6.583 ( -0.000 -0.000 0.000) 0.000 6.583 ( -0.000 -0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.788 ( 0.000 0.000 -0.000) 0.000 10.788 ( 0.000 0.000 -0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 11.972 ( 0.000 0.000 0.000) 0.000 11.988 ( 0.000 0.000 -0.000) 0.000 12.281 ( 0.000 0.000 0.000) 0.000 13.106 ( 0.000 0.000 -0.000) 0.000 17.184 ( 0.000 0.000 0.000) 0.000 19.268 ( 0.000 0.000 0.000) 0.000 22.101 ( 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 3/23328 10.0 528.232 528.232 240.420 0.000 0.000 0.000 3/23328 20.0 91.622 91.622 45.900 0.000 0.000 0.000 3/23328 30.0 42.850 42.850 23.218 0.000 0.000 0.000 3/23328 40.0 26.678 26.678 14.914 0.000 0.000 0.000 3/23328 50.0 19.140 19.140 10.905 0.000 0.000 0.000 3/23328 60.0 15.047 15.047 8.623 0.000 0.000 0.000 3/23328 70.0 12.582 12.582 7.173 0.000 0.000 0.000 3/23328 80.0 10.966 10.966 6.177 0.000 0.000 0.000 3/23328 90.0 9.823 9.823 5.453 0.000 0.000 0.000 3/23328 100.0 8.963 8.963 4.904 0.000 0.000 0.000 3/23328 110.0 8.281 8.281 4.472 0.000 0.000 0.000 3/23328 120.0 7.719 7.719 4.123 0.000 0.000 0.000 3/23328 130.0 7.243 7.243 3.835 0.000 0.000 0.000 3/23328 140.0 6.829 6.829 3.592 0.000 0.000 0.000 3/23328 150.0 6.465 6.465 3.385 0.000 0.000 0.000 3/23328 160.0 6.140 6.140 3.204 0.000 0.000 0.000 3/23328 170.0 5.847 5.847 3.046 0.000 0.000 0.000 3/23328 180.0 5.582 5.582 2.905 0.000 0.000 0.000 3/23328 190.0 5.339 5.339 2.780 0.000 0.000 0.000 3/23328 200.0 5.117 5.117 2.666 0.000 0.000 0.000 3/23328 210.0 4.913 4.913 2.562 0.000 0.000 0.000 3/23328 220.0 4.724 4.724 2.468 0.000 0.000 0.000 3/23328 230.0 4.549 4.549 2.381 0.000 0.000 0.000 3/23328 240.0 4.386 4.386 2.300 0.000 0.000 0.000 3/23328 250.0 4.234 4.234 2.225 0.000 0.000 0.000 3/23328 260.0 4.093 4.093 2.155 0.000 0.000 0.000 3/23328 270.0 3.960 3.960 2.090 0.000 0.000 0.000 3/23328 280.0 3.835 3.835 2.029 0.000 0.000 0.000 3/23328 290.0 3.718 3.718 1.971 0.000 0.000 0.000 3/23328 300.0 3.607 3.607 1.916 0.000 0.000 0.000 3/23328 310.0 3.503 3.503 1.865 0.000 0.000 0.000 3/23328 320.0 3.404 3.404 1.816 0.000 0.000 0.000 3/23328 330.0 3.311 3.311 1.770 0.000 0.000 0.000 3/23328 340.0 3.222 3.222 1.726 0.000 0.000 0.000 3/23328 350.0 3.138 3.138 1.684 0.000 0.000 0.000 3/23328 360.0 3.058 3.058 1.644 0.000 0.000 0.000 3/23328 370.0 2.982 2.982 1.606 0.000 0.000 0.000 3/23328 380.0 2.910 2.910 1.570 0.000 0.000 0.000 3/23328 390.0 2.841 2.841 1.535 0.000 0.000 0.000 3/23328 400.0 2.775 2.775 1.502 0.000 0.000 0.000 3/23328 410.0 2.712 2.712 1.470 0.000 0.000 0.000 3/23328 420.0 2.652 2.652 1.439 0.000 0.000 0.000 3/23328 430.0 2.594 2.594 1.409 0.000 0.000 0.000 3/23328 440.0 2.539 2.539 1.381 0.000 0.000 0.000 3/23328 450.0 2.486 2.486 1.354 0.000 0.000 0.000 3/23328 460.0 2.435 2.435 1.328 0.000 0.000 0.000 3/23328 470.0 2.386 2.386 1.303 0.000 0.000 0.000 3/23328 480.0 2.339 2.339 1.278 0.000 0.000 0.000 3/23328 490.0 2.294 2.294 1.255 0.000 0.000 0.000 3/23328 500.0 2.250 2.250 1.232 0.000 0.000 0.000 3/23328 510.0 2.208 2.208 1.210 0.000 0.000 0.000 3/23328 520.0 2.168 2.168 1.189 0.000 0.000 0.000 3/23328 530.0 2.129 2.129 1.169 0.000 0.000 0.000 3/23328 540.0 2.091 2.091 1.149 0.000 0.000 0.000 3/23328 550.0 2.055 2.055 1.130 0.000 0.000 0.000 3/23328 560.0 2.020 2.020 1.111 0.000 0.000 0.000 3/23328 570.0 1.986 1.986 1.093 0.000 0.000 0.000 3/23328 580.0 1.953 1.953 1.076 0.000 0.000 0.000 3/23328 590.0 1.921 1.921 1.059 0.000 0.000 0.000 3/23328 600.0 1.890 1.890 1.043 0.000 0.000 0.000 3/23328 610.0 1.860 1.860 1.027 0.000 0.000 0.000 3/23328 620.0 1.831 1.831 1.012 0.000 0.000 0.000 3/23328 630.0 1.803 1.803 0.997 0.000 0.000 0.000 3/23328 640.0 1.776 1.776 0.982 0.000 0.000 0.000 3/23328 650.0 1.750 1.750 0.968 0.000 0.000 0.000 3/23328 660.0 1.724 1.724 0.954 0.000 0.000 0.000 3/23328 670.0 1.699 1.699 0.941 0.000 0.000 0.000 3/23328 680.0 1.675 1.675 0.928 0.000 0.000 0.000 3/23328 690.0 1.651 1.651 0.915 0.000 0.000 0.000 3/23328 700.0 1.628 1.628 0.903 0.000 0.000 0.000 3/23328 710.0 1.606 1.606 0.891 0.000 0.000 0.000 3/23328 720.0 1.584 1.584 0.879 0.000 0.000 0.000 3/23328 730.0 1.563 1.563 0.868 0.000 0.000 0.000 3/23328 740.0 1.543 1.543 0.857 0.000 0.000 0.000 3/23328 750.0 1.522 1.522 0.846 0.000 0.000 0.000 3/23328 760.0 1.503 1.503 0.835 0.000 0.000 0.000 3/23328 770.0 1.484 1.484 0.825 0.000 0.000 0.000 3/23328 780.0 1.465 1.465 0.815 0.000 0.000 0.000 3/23328 790.0 1.447 1.447 0.805 0.000 0.000 0.000 3/23328 800.0 1.429 1.429 0.796 0.000 0.000 0.000 3/23328 810.0 1.412 1.412 0.786 0.000 0.000 0.000 3/23328 820.0 1.395 1.395 0.777 0.000 0.000 0.000 3/23328 830.0 1.379 1.379 0.768 0.000 0.000 0.000 3/23328 840.0 1.363 1.363 0.759 0.000 0.000 0.000 3/23328 850.0 1.347 1.347 0.751 0.000 0.000 0.000 3/23328 860.0 1.332 1.332 0.742 0.000 0.000 0.000 3/23328 870.0 1.317 1.317 0.734 0.000 0.000 0.000 3/23328 880.0 1.302 1.302 0.726 0.000 0.000 0.000 3/23328 890.0 1.288 1.288 0.718 0.000 0.000 0.000 3/23328 900.0 1.274 1.274 0.711 0.000 0.000 0.000 3/23328 910.0 1.260 1.260 0.703 0.000 0.000 0.000 3/23328 920.0 1.246 1.246 0.696 0.000 0.000 0.000 3/23328 930.0 1.233 1.233 0.688 0.000 0.000 0.000 3/23328 940.0 1.220 1.220 0.681 0.000 0.000 0.000 3/23328 950.0 1.208 1.208 0.674 0.000 0.000 0.000 3/23328 960.0 1.195 1.195 0.668 0.000 0.000 0.000 3/23328 970.0 1.183 1.183 0.661 0.000 0.000 0.000 3/23328 980.0 1.171 1.171 0.655 0.000 0.000 0.000 3/23328 990.0 1.160 1.160 0.648 0.000 0.000 0.000 3/23328 1000.0 1.148 1.148 0.642 0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:24:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|