----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:53:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.098553365000000 2.098553365000000 10.813068084999999 b 2.098553365000000 -2.098553365000000 10.813068084999999 c 2.098553365000000 2.098553365000000 -10.813068084999999 Atomic positions (fractional): *1 O 0.19868146263634 0.19868146263634 0.00000000000000 15.999 2 O 0.80131853736366 0.80131853736366 0.00000000000000 15.999 *3 O 0.08376463555161 0.58376463555161 0.50000000000000 15.999 4 O 0.58376463555161 0.08376463555161 0.50000000000000 15.999 5 O 0.91623536444839 0.41623536444839 0.50000000000000 15.999 6 O 0.41623536444839 0.91623536444839 0.50000000000000 15.999 *7 In 0.10245045118352 0.10245045118352 0.00000000000000 114.818 8 In 0.89754954881648 0.89754954881648 0.00000000000000 114.818 *9 Ba 0.31738429945196 0.31738429945196 0.00000000000000 137.327 10 Ba 0.68261570054804 0.68261570054804 0.00000000000000 137.327 *11 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.197106730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.197106730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.626136169999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.19868146263634 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.30131853736366 15.999 > 2 *3 O 0.50000000000000 0.00000000000000 0.08376463555161 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.08376463555161 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.41623536444839 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.41623536444839 15.999 > 6 7 O 0.50000000000000 0.50000000000000 0.69868146263634 15.999 > 1 8 O 0.00000000000000 0.00000000000000 0.80131853736366 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.58376463555161 15.999 > 3 10 O 0.50000000000000 0.00000000000000 0.58376463555161 15.999 > 4 11 O 0.50000000000000 0.00000000000000 0.91623536444839 15.999 > 5 12 O 0.00000000000000 0.50000000000000 0.91623536444839 15.999 > 6 *13 In 0.00000000000000 0.00000000000000 0.10245045118352 114.818 > 7 14 In 0.50000000000000 0.50000000000000 0.39754954881648 114.818 > 8 15 In 0.50000000000000 0.50000000000000 0.60245045118352 114.818 > 7 16 In 0.00000000000000 0.00000000000000 0.89754954881648 114.818 > 8 *17 Ba 0.00000000000000 0.00000000000000 0.31738429945196 137.327 > 9 18 Ba 0.50000000000000 0.50000000000000 0.18261570054804 137.327 > 10 *19 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 11 20 Ba 0.50000000000000 0.50000000000000 0.81738429945196 137.327 > 9 21 Ba 0.00000000000000 0.00000000000000 0.68261570054804 137.327 > 10 22 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 11 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.394213460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.394213460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.626136169999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.19868146263634 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.19868146263634 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.19868146263634 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.19868146263634 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.30131853736366 15.999 > 2 6 O 0.75000000000000 0.25000000000000 0.30131853736366 15.999 > 2 7 O 0.25000000000000 0.75000000000000 0.30131853736366 15.999 > 2 8 O 0.75000000000000 0.75000000000000 0.30131853736366 15.999 > 2 *9 O 0.25000000000000 0.00000000000000 0.08376463555161 15.999 > 3 10 O 0.75000000000000 0.00000000000000 0.08376463555161 15.999 > 3 11 O 0.25000000000000 0.50000000000000 0.08376463555161 15.999 > 3 12 O 0.75000000000000 0.50000000000000 0.08376463555161 15.999 > 3 13 O 0.00000000000000 0.25000000000000 0.08376463555161 15.999 > 4 14 O 0.50000000000000 0.25000000000000 0.08376463555161 15.999 > 4 15 O 0.00000000000000 0.75000000000000 0.08376463555161 15.999 > 4 16 O 0.50000000000000 0.75000000000000 0.08376463555161 15.999 > 4 17 O 0.00000000000000 0.25000000000000 0.41623536444839 15.999 > 5 18 O 0.50000000000000 0.25000000000000 0.41623536444839 15.999 > 5 19 O 0.00000000000000 0.75000000000000 0.41623536444839 15.999 > 5 20 O 0.50000000000000 0.75000000000000 0.41623536444839 15.999 > 5 21 O 0.25000000000000 0.00000000000000 0.41623536444839 15.999 > 6 22 O 0.75000000000000 0.00000000000000 0.41623536444839 15.999 > 6 23 O 0.25000000000000 0.50000000000000 0.41623536444839 15.999 > 6 24 O 0.75000000000000 0.50000000000000 0.41623536444839 15.999 > 6 25 O 0.25000000000000 0.25000000000000 0.69868146263634 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.69868146263634 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.69868146263634 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.69868146263634 15.999 > 1 29 O 0.00000000000000 0.00000000000000 0.80131853736366 15.999 > 2 30 O 0.50000000000000 0.00000000000000 0.80131853736366 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.80131853736366 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.80131853736366 15.999 > 2 33 O 0.00000000000000 0.25000000000000 0.58376463555161 15.999 > 3 34 O 0.50000000000000 0.25000000000000 0.58376463555161 15.999 > 3 35 O 0.00000000000000 0.75000000000000 0.58376463555161 15.999 > 3 36 O 0.50000000000000 0.75000000000000 0.58376463555161 15.999 > 3 37 O 0.25000000000000 0.00000000000000 0.58376463555161 15.999 > 4 38 O 0.75000000000000 0.00000000000000 0.58376463555161 15.999 > 4 39 O 0.25000000000000 0.50000000000000 0.58376463555161 15.999 > 4 40 O 0.75000000000000 0.50000000000000 0.58376463555161 15.999 > 4 41 O 0.25000000000000 0.00000000000000 0.91623536444839 15.999 > 5 42 O 0.75000000000000 0.00000000000000 0.91623536444839 15.999 > 5 43 O 0.25000000000000 0.50000000000000 0.91623536444839 15.999 > 5 44 O 0.75000000000000 0.50000000000000 0.91623536444839 15.999 > 5 45 O 0.00000000000000 0.25000000000000 0.91623536444839 15.999 > 6 46 O 0.50000000000000 0.25000000000000 0.91623536444839 15.999 > 6 47 O 0.00000000000000 0.75000000000000 0.91623536444839 15.999 > 6 48 O 0.50000000000000 0.75000000000000 0.91623536444839 15.999 > 6 *49 In 0.00000000000000 0.00000000000000 0.10245045118352 114.818 > 7 50 In 0.50000000000000 0.00000000000000 0.10245045118352 114.818 > 7 51 In 0.00000000000000 0.50000000000000 0.10245045118352 114.818 > 7 52 In 0.50000000000000 0.50000000000000 0.10245045118352 114.818 > 7 53 In 0.25000000000000 0.25000000000000 0.39754954881648 114.818 > 8 54 In 0.75000000000000 0.25000000000000 0.39754954881648 114.818 > 8 55 In 0.25000000000000 0.75000000000000 0.39754954881648 114.818 > 8 56 In 0.75000000000000 0.75000000000000 0.39754954881648 114.818 > 8 57 In 0.25000000000000 0.25000000000000 0.60245045118352 114.818 > 7 58 In 0.75000000000000 0.25000000000000 0.60245045118352 114.818 > 7 59 In 0.25000000000000 0.75000000000000 0.60245045118352 114.818 > 7 60 In 0.75000000000000 0.75000000000000 0.60245045118352 114.818 > 7 61 In 0.00000000000000 0.00000000000000 0.89754954881648 114.818 > 8 62 In 0.50000000000000 0.00000000000000 0.89754954881648 114.818 > 8 63 In 0.00000000000000 0.50000000000000 0.89754954881648 114.818 > 8 64 In 0.50000000000000 0.50000000000000 0.89754954881648 114.818 > 8 *65 Ba 0.00000000000000 0.00000000000000 0.31738429945196 137.327 > 9 66 Ba 0.50000000000000 0.00000000000000 0.31738429945196 137.327 > 9 67 Ba 0.00000000000000 0.50000000000000 0.31738429945196 137.327 > 9 68 Ba 0.50000000000000 0.50000000000000 0.31738429945196 137.327 > 9 69 Ba 0.25000000000000 0.25000000000000 0.18261570054804 137.327 > 10 70 Ba 0.75000000000000 0.25000000000000 0.18261570054804 137.327 > 10 71 Ba 0.25000000000000 0.75000000000000 0.18261570054804 137.327 > 10 72 Ba 0.75000000000000 0.75000000000000 0.18261570054804 137.327 > 10 *73 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 11 74 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 11 75 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 11 76 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 11 77 Ba 0.25000000000000 0.25000000000000 0.81738429945196 137.327 > 9 78 Ba 0.75000000000000 0.25000000000000 0.81738429945196 137.327 > 9 79 Ba 0.25000000000000 0.75000000000000 0.81738429945196 137.327 > 9 80 Ba 0.75000000000000 0.75000000000000 0.81738429945196 137.327 > 9 81 Ba 0.00000000000000 0.00000000000000 0.68261570054804 137.327 > 10 82 Ba 0.50000000000000 0.00000000000000 0.68261570054804 137.327 > 10 83 Ba 0.00000000000000 0.50000000000000 0.68261570054804 137.327 > 10 84 Ba 0.50000000000000 0.50000000000000 0.68261570054804 137.327 > 10 85 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 11 86 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 11 87 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 11 88 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 11 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0563013 0.0000000 0.0000000 0.0000000 5.0563013 0.0000000 0.0000000 0.0000000 4.5744240 -------------------------- Born effective charges -------------------------- 1 O -2.1178003 0.0000000 0.0000000 0.0000000 -2.1178003 0.0000000 0.0000000 0.0000000 -2.8119494 2 O -2.1178003 0.0000000 0.0000000 0.0000000 -2.1178003 0.0000000 0.0000000 0.0000000 -2.8119494 3 O -3.0696304 0.0000000 0.0000000 0.0000000 -1.9877007 0.0000000 0.0000000 0.0000000 -1.9467814 4 O -1.9877007 0.0000000 0.0000000 0.0000000 -3.0696304 0.0000000 0.0000000 0.0000000 -1.9467814 5 O -3.0696304 0.0000000 0.0000000 0.0000000 -1.9877007 0.0000000 0.0000000 0.0000000 -1.9467814 6 O -1.9877007 0.0000000 0.0000000 0.0000000 -3.0696304 0.0000000 0.0000000 0.0000000 -1.9467814 7 In 3.5990718 0.0000000 0.0000000 0.0000000 3.5990718 0.0000000 0.0000000 0.0000000 1.9917301 8 In 3.5990718 0.0000000 0.0000000 0.0000000 3.5990718 0.0000000 0.0000000 0.0000000 1.9917301 9 Ba 2.4508263 0.0000000 0.0000000 0.0000000 2.4508263 0.0000000 0.0000000 0.0000000 2.9165794 10 Ba 2.4508263 0.0000000 0.0000000 0.0000000 2.4508263 0.0000000 0.0000000 0.0000000 2.9165794 11 Ba 2.2504663 0.0000000 0.0000000 0.0000000 2.2504663 0.0000000 0.0000000 0.0000000 3.5944055 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 5370/5370 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 386 Number of blocks in projector: 387 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 166 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 15 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (386, 375), data: False |-- (1, 1), data: True |-- (6, 6), data: True |-- (15, 15), data: True |-- (88, 88), data: True |-- (110, 105), data: True |-- (166, 160), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 160 - Time: 0.145 Solver_block: 160 / 160 - Time: 0.109 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.263 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 264/264 Permutation basis: 5370/5370 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 386 Number of blocks in projector: 387 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 166 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 15 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (386, 375), data: False |-- (1, 1), data: True |-- (6, 6), data: True |-- (15, 15), data: True |-- (88, 88), data: True |-- (110, 105), data: True |-- (166, 160), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:53:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:53:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.098553365000000 2.098553365000000 10.813068084999999 b 2.098553365000000 -2.098553365000000 10.813068084999999 c 2.098553365000000 2.098553365000000 -10.813068084999999 Atomic positions (fractional): 1 O 0.19868146263634 0.19868146263634 0.00000000000000 15.999 2 O 0.80131853736366 0.80131853736366 0.00000000000000 15.999 3 O 0.08376463555161 0.58376463555161 0.50000000000000 15.999 4 O 0.58376463555161 0.08376463555161 0.50000000000000 15.999 5 O 0.91623536444839 0.41623536444839 0.50000000000000 15.999 6 O 0.41623536444839 0.91623536444839 0.50000000000000 15.999 7 In 0.10245045118352 0.10245045118352 0.00000000000000 114.818 8 In 0.89754954881648 0.89754954881648 0.00000000000000 114.818 9 Ba 0.31738429945196 0.31738429945196 0.00000000000000 137.327 10 Ba 0.68261570054804 0.68261570054804 0.00000000000000 137.327 11 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.394213460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.394213460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.626136169999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.19868146263634 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.19868146263634 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.19868146263634 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.19868146263634 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.30131853736366 15.999 > 5 6 O 0.75000000000000 0.25000000000000 0.30131853736366 15.999 > 5 7 O 0.25000000000000 0.75000000000000 0.30131853736366 15.999 > 5 8 O 0.75000000000000 0.75000000000000 0.30131853736366 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.08376463555161 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.08376463555161 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.08376463555161 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.08376463555161 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.08376463555161 15.999 > 13 14 O 0.50000000000000 0.25000000000000 0.08376463555161 15.999 > 13 15 O 0.00000000000000 0.75000000000000 0.08376463555161 15.999 > 13 16 O 0.50000000000000 0.75000000000000 0.08376463555161 15.999 > 13 17 O 0.00000000000000 0.25000000000000 0.41623536444839 15.999 > 17 18 O 0.50000000000000 0.25000000000000 0.41623536444839 15.999 > 17 19 O 0.00000000000000 0.75000000000000 0.41623536444839 15.999 > 17 20 O 0.50000000000000 0.75000000000000 0.41623536444839 15.999 > 17 21 O 0.25000000000000 0.00000000000000 0.41623536444839 15.999 > 21 22 O 0.75000000000000 0.00000000000000 0.41623536444839 15.999 > 21 23 O 0.25000000000000 0.50000000000000 0.41623536444839 15.999 > 21 24 O 0.75000000000000 0.50000000000000 0.41623536444839 15.999 > 21 25 O 0.25000000000000 0.25000000000000 0.69868146263634 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.69868146263634 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.69868146263634 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.69868146263634 15.999 > 1 29 O 0.00000000000000 0.00000000000000 0.80131853736366 15.999 > 5 30 O 0.50000000000000 0.00000000000000 0.80131853736366 15.999 > 5 31 O 0.00000000000000 0.50000000000000 0.80131853736366 15.999 > 5 32 O 0.50000000000000 0.50000000000000 0.80131853736366 15.999 > 5 33 O 0.00000000000000 0.25000000000000 0.58376463555161 15.999 > 9 34 O 0.50000000000000 0.25000000000000 0.58376463555161 15.999 > 9 35 O 0.00000000000000 0.75000000000000 0.58376463555161 15.999 > 9 36 O 0.50000000000000 0.75000000000000 0.58376463555161 15.999 > 9 37 O 0.25000000000000 0.00000000000000 0.58376463555161 15.999 > 13 38 O 0.75000000000000 0.00000000000000 0.58376463555161 15.999 > 13 39 O 0.25000000000000 0.50000000000000 0.58376463555161 15.999 > 13 40 O 0.75000000000000 0.50000000000000 0.58376463555161 15.999 > 13 41 O 0.25000000000000 0.00000000000000 0.91623536444839 15.999 > 17 42 O 0.75000000000000 0.00000000000000 0.91623536444839 15.999 > 17 43 O 0.25000000000000 0.50000000000000 0.91623536444839 15.999 > 17 44 O 0.75000000000000 0.50000000000000 0.91623536444839 15.999 > 17 45 O 0.00000000000000 0.25000000000000 0.91623536444839 15.999 > 21 46 O 0.50000000000000 0.25000000000000 0.91623536444839 15.999 > 21 47 O 0.00000000000000 0.75000000000000 0.91623536444839 15.999 > 21 48 O 0.50000000000000 0.75000000000000 0.91623536444839 15.999 > 21 49 In 0.00000000000000 0.00000000000000 0.10245045118352 114.818 > 49 50 In 0.50000000000000 0.00000000000000 0.10245045118352 114.818 > 49 51 In 0.00000000000000 0.50000000000000 0.10245045118352 114.818 > 49 52 In 0.50000000000000 0.50000000000000 0.10245045118352 114.818 > 49 53 In 0.25000000000000 0.25000000000000 0.39754954881648 114.818 > 53 54 In 0.75000000000000 0.25000000000000 0.39754954881648 114.818 > 53 55 In 0.25000000000000 0.75000000000000 0.39754954881648 114.818 > 53 56 In 0.75000000000000 0.75000000000000 0.39754954881648 114.818 > 53 57 In 0.25000000000000 0.25000000000000 0.60245045118352 114.818 > 49 58 In 0.75000000000000 0.25000000000000 0.60245045118352 114.818 > 49 59 In 0.25000000000000 0.75000000000000 0.60245045118352 114.818 > 49 60 In 0.75000000000000 0.75000000000000 0.60245045118352 114.818 > 49 61 In 0.00000000000000 0.00000000000000 0.89754954881648 114.818 > 53 62 In 0.50000000000000 0.00000000000000 0.89754954881648 114.818 > 53 63 In 0.00000000000000 0.50000000000000 0.89754954881648 114.818 > 53 64 In 0.50000000000000 0.50000000000000 0.89754954881648 114.818 > 53 65 Ba 0.00000000000000 0.00000000000000 0.31738429945196 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.31738429945196 137.327 > 65 67 Ba 0.00000000000000 0.50000000000000 0.31738429945196 137.327 > 65 68 Ba 0.50000000000000 0.50000000000000 0.31738429945196 137.327 > 65 69 Ba 0.25000000000000 0.25000000000000 0.18261570054804 137.327 > 69 70 Ba 0.75000000000000 0.25000000000000 0.18261570054804 137.327 > 69 71 Ba 0.25000000000000 0.75000000000000 0.18261570054804 137.327 > 69 72 Ba 0.75000000000000 0.75000000000000 0.18261570054804 137.327 > 69 73 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 73 74 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 73 75 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 73 76 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 73 77 Ba 0.25000000000000 0.25000000000000 0.81738429945196 137.327 > 65 78 Ba 0.75000000000000 0.25000000000000 0.81738429945196 137.327 > 65 79 Ba 0.25000000000000 0.75000000000000 0.81738429945196 137.327 > 65 80 Ba 0.75000000000000 0.75000000000000 0.81738429945196 137.327 > 65 81 Ba 0.00000000000000 0.00000000000000 0.68261570054804 137.327 > 69 82 Ba 0.50000000000000 0.00000000000000 0.68261570054804 137.327 > 69 83 Ba 0.00000000000000 0.50000000000000 0.68261570054804 137.327 > 69 84 Ba 0.50000000000000 0.50000000000000 0.68261570054804 137.327 > 69 85 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 86 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 73 87 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 73 88 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0563013 0.0000000 0.0000000 0.0000000 5.0563013 0.0000000 0.0000000 0.0000000 4.5744240 -------------------------- Born effective charges -------------------------- 1 O -2.1178003 0.0000000 0.0000000 0.0000000 -2.1178003 0.0000000 0.0000000 0.0000000 -2.8119494 2 O -2.1178003 0.0000000 0.0000000 0.0000000 -2.1178003 0.0000000 0.0000000 0.0000000 -2.8119494 3 O -3.0696304 0.0000000 0.0000000 0.0000000 -1.9877007 0.0000000 0.0000000 0.0000000 -1.9467814 4 O -1.9877007 0.0000000 0.0000000 0.0000000 -3.0696304 0.0000000 0.0000000 0.0000000 -1.9467814 5 O -3.0696304 0.0000000 0.0000000 0.0000000 -1.9877007 0.0000000 0.0000000 0.0000000 -1.9467814 6 O -1.9877007 0.0000000 0.0000000 0.0000000 -3.0696304 0.0000000 0.0000000 0.0000000 -1.9467814 7 In 3.5990718 0.0000000 0.0000000 0.0000000 3.5990718 0.0000000 0.0000000 0.0000000 1.9917301 8 In 3.5990718 0.0000000 0.0000000 0.0000000 3.5990718 0.0000000 0.0000000 0.0000000 1.9917301 9 Ba 2.4508263 0.0000000 0.0000000 0.0000000 2.4508263 0.0000000 0.0000000 0.0000000 2.9165794 10 Ba 2.4508263 0.0000000 0.0000000 0.0000000 2.4508263 0.0000000 0.0000000 0.0000000 2.9165794 11 Ba 2.2504663 0.0000000 0.0000000 0.0000000 2.2504663 0.0000000 0.0000000 0.0000000 3.5944055 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 73, 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: -0.00000016 (xzx) -0.00000016 (xzx) -0.00000016 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:53:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:53:59]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.098553365000000 2.098553365000000 10.813068084999999 b 2.098553365000000 -2.098553365000000 10.813068084999999 c 2.098553365000000 2.098553365000000 -10.813068084999999 Atomic positions (fractional): 1 O 0.19868146263634 0.19868146263634 0.00000000000000 15.999 2 O 0.80131853736366 0.80131853736366 0.00000000000000 15.999 3 O 0.08376463555161 0.58376463555161 0.50000000000000 15.999 4 O 0.58376463555161 0.08376463555161 0.50000000000000 15.999 5 O 0.91623536444839 0.41623536444839 0.50000000000000 15.999 6 O 0.41623536444839 0.91623536444839 0.50000000000000 15.999 7 In 0.10245045118352 0.10245045118352 0.00000000000000 114.818 8 In 0.89754954881648 0.89754954881648 0.00000000000000 114.818 9 Ba 0.31738429945196 0.31738429945196 0.00000000000000 137.327 10 Ba 0.68261570054804 0.68261570054804 0.00000000000000 137.327 11 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.394213460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.394213460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.626136169999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.19868146263634 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.19868146263634 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.19868146263634 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.19868146263634 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.30131853736366 15.999 > 5 6 O 0.75000000000000 0.25000000000000 0.30131853736366 15.999 > 5 7 O 0.25000000000000 0.75000000000000 0.30131853736366 15.999 > 5 8 O 0.75000000000000 0.75000000000000 0.30131853736366 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.08376463555161 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.08376463555161 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.08376463555161 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.08376463555161 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.08376463555161 15.999 > 13 14 O 0.50000000000000 0.25000000000000 0.08376463555161 15.999 > 13 15 O 0.00000000000000 0.75000000000000 0.08376463555161 15.999 > 13 16 O 0.50000000000000 0.75000000000000 0.08376463555161 15.999 > 13 17 O 0.00000000000000 0.25000000000000 0.41623536444839 15.999 > 17 18 O 0.50000000000000 0.25000000000000 0.41623536444839 15.999 > 17 19 O 0.00000000000000 0.75000000000000 0.41623536444839 15.999 > 17 20 O 0.50000000000000 0.75000000000000 0.41623536444839 15.999 > 17 21 O 0.25000000000000 0.00000000000000 0.41623536444839 15.999 > 21 22 O 0.75000000000000 0.00000000000000 0.41623536444839 15.999 > 21 23 O 0.25000000000000 0.50000000000000 0.41623536444839 15.999 > 21 24 O 0.75000000000000 0.50000000000000 0.41623536444839 15.999 > 21 25 O 0.25000000000000 0.25000000000000 0.69868146263634 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.69868146263634 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.69868146263634 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.69868146263634 15.999 > 1 29 O 0.00000000000000 0.00000000000000 0.80131853736366 15.999 > 5 30 O 0.50000000000000 0.00000000000000 0.80131853736366 15.999 > 5 31 O 0.00000000000000 0.50000000000000 0.80131853736366 15.999 > 5 32 O 0.50000000000000 0.50000000000000 0.80131853736366 15.999 > 5 33 O 0.00000000000000 0.25000000000000 0.58376463555161 15.999 > 9 34 O 0.50000000000000 0.25000000000000 0.58376463555161 15.999 > 9 35 O 0.00000000000000 0.75000000000000 0.58376463555161 15.999 > 9 36 O 0.50000000000000 0.75000000000000 0.58376463555161 15.999 > 9 37 O 0.25000000000000 0.00000000000000 0.58376463555161 15.999 > 13 38 O 0.75000000000000 0.00000000000000 0.58376463555161 15.999 > 13 39 O 0.25000000000000 0.50000000000000 0.58376463555161 15.999 > 13 40 O 0.75000000000000 0.50000000000000 0.58376463555161 15.999 > 13 41 O 0.25000000000000 0.00000000000000 0.91623536444839 15.999 > 17 42 O 0.75000000000000 0.00000000000000 0.91623536444839 15.999 > 17 43 O 0.25000000000000 0.50000000000000 0.91623536444839 15.999 > 17 44 O 0.75000000000000 0.50000000000000 0.91623536444839 15.999 > 17 45 O 0.00000000000000 0.25000000000000 0.91623536444839 15.999 > 21 46 O 0.50000000000000 0.25000000000000 0.91623536444839 15.999 > 21 47 O 0.00000000000000 0.75000000000000 0.91623536444839 15.999 > 21 48 O 0.50000000000000 0.75000000000000 0.91623536444839 15.999 > 21 49 In 0.00000000000000 0.00000000000000 0.10245045118352 114.818 > 49 50 In 0.50000000000000 0.00000000000000 0.10245045118352 114.818 > 49 51 In 0.00000000000000 0.50000000000000 0.10245045118352 114.818 > 49 52 In 0.50000000000000 0.50000000000000 0.10245045118352 114.818 > 49 53 In 0.25000000000000 0.25000000000000 0.39754954881648 114.818 > 53 54 In 0.75000000000000 0.25000000000000 0.39754954881648 114.818 > 53 55 In 0.25000000000000 0.75000000000000 0.39754954881648 114.818 > 53 56 In 0.75000000000000 0.75000000000000 0.39754954881648 114.818 > 53 57 In 0.25000000000000 0.25000000000000 0.60245045118352 114.818 > 49 58 In 0.75000000000000 0.25000000000000 0.60245045118352 114.818 > 49 59 In 0.25000000000000 0.75000000000000 0.60245045118352 114.818 > 49 60 In 0.75000000000000 0.75000000000000 0.60245045118352 114.818 > 49 61 In 0.00000000000000 0.00000000000000 0.89754954881648 114.818 > 53 62 In 0.50000000000000 0.00000000000000 0.89754954881648 114.818 > 53 63 In 0.00000000000000 0.50000000000000 0.89754954881648 114.818 > 53 64 In 0.50000000000000 0.50000000000000 0.89754954881648 114.818 > 53 65 Ba 0.00000000000000 0.00000000000000 0.31738429945196 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.31738429945196 137.327 > 65 67 Ba 0.00000000000000 0.50000000000000 0.31738429945196 137.327 > 65 68 Ba 0.50000000000000 0.50000000000000 0.31738429945196 137.327 > 65 69 Ba 0.25000000000000 0.25000000000000 0.18261570054804 137.327 > 69 70 Ba 0.75000000000000 0.25000000000000 0.18261570054804 137.327 > 69 71 Ba 0.25000000000000 0.75000000000000 0.18261570054804 137.327 > 69 72 Ba 0.75000000000000 0.75000000000000 0.18261570054804 137.327 > 69 73 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 73 74 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 73 75 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 73 76 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 73 77 Ba 0.25000000000000 0.25000000000000 0.81738429945196 137.327 > 65 78 Ba 0.75000000000000 0.25000000000000 0.81738429945196 137.327 > 65 79 Ba 0.25000000000000 0.75000000000000 0.81738429945196 137.327 > 65 80 Ba 0.75000000000000 0.75000000000000 0.81738429945196 137.327 > 65 81 Ba 0.00000000000000 0.00000000000000 0.68261570054804 137.327 > 69 82 Ba 0.50000000000000 0.00000000000000 0.68261570054804 137.327 > 69 83 Ba 0.00000000000000 0.50000000000000 0.68261570054804 137.327 > 69 84 Ba 0.50000000000000 0.50000000000000 0.68261570054804 137.327 > 69 85 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 86 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 73 87 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 73 88 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0563013 0.0000000 0.0000000 0.0000000 5.0563013 0.0000000 0.0000000 0.0000000 4.5744240 -------------------------- Born effective charges -------------------------- 1 O -2.1178003 0.0000000 0.0000000 0.0000000 -2.1178003 0.0000000 0.0000000 0.0000000 -2.8119494 2 O -2.1178003 0.0000000 0.0000000 0.0000000 -2.1178003 0.0000000 0.0000000 0.0000000 -2.8119494 3 O -3.0696304 0.0000000 0.0000000 0.0000000 -1.9877007 0.0000000 0.0000000 0.0000000 -1.9467814 4 O -1.9877007 0.0000000 0.0000000 0.0000000 -3.0696304 0.0000000 0.0000000 0.0000000 -1.9467814 5 O -3.0696304 0.0000000 0.0000000 0.0000000 -1.9877007 0.0000000 0.0000000 0.0000000 -1.9467814 6 O -1.9877007 0.0000000 0.0000000 0.0000000 -3.0696304 0.0000000 0.0000000 0.0000000 -1.9467814 7 In 3.5990718 0.0000000 0.0000000 0.0000000 3.5990718 0.0000000 0.0000000 0.0000000 1.9917301 8 In 3.5990718 0.0000000 0.0000000 0.0000000 3.5990718 0.0000000 0.0000000 0.0000000 1.9917301 9 Ba 2.4508263 0.0000000 0.0000000 0.0000000 2.4508263 0.0000000 0.0000000 0.0000000 2.9165794 10 Ba 2.4508263 0.0000000 0.0000000 0.0000000 2.4508263 0.0000000 0.0000000 0.0000000 2.9165794 11 Ba 2.2504663 0.0000000 0.0000000 0.0000000 2.2504663 0.0000000 0.0000000 0.0000000 3.5944055 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (xzx) -0.00000016 (xzx) -0.00000016 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 275, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 10.755 ( 0.000 0.000 0.000) 0.000 15.776 ( 0.000 0.000 0.000) 0.000 15.776 ( 0.000 0.000 0.000) 0.000 15.799 ( 0.000 0.000 0.000) 0.000 15.799 ( 0.000 0.000 0.000) 0.000 16.567 ( 0.000 0.000 0.000) 0.000 16.719 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 0.000 -0.000 0.000) 0.000 2.152 ( -0.000 0.000 0.000) 0.000 2.157 ( 0.000 -0.000 0.000) 0.000 2.436 ( 0.000 -0.000 -0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 -0.000 0.000) 0.000 2.593 ( 0.000 -0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 -0.000 -0.000) 0.000 3.528 ( 0.000 -0.000 0.000) 0.000 3.571 ( 0.000 -0.000 0.000) 0.000 4.011 ( 0.000 -0.000 0.000) 0.000 4.276 ( 0.000 -0.000 0.000) 0.000 4.616 ( 0.000 -0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 -0.000 0.000) 0.000 5.434 ( -0.000 0.000 -0.000) 0.000 6.461 ( 0.000 -0.000 0.000) 0.000 6.801 ( 0.000 -0.000 0.000) 0.000 6.991 ( 0.000 -0.000 0.000) 0.000 7.034 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 -0.000 0.000) 0.000 7.661 ( 0.000 -0.000 -0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 -0.000 -0.000) 0.000 9.189 ( -0.000 0.000 0.000) 0.000 10.509 ( 0.000 -0.000 0.000) 0.000 15.182 ( 0.000 -0.000 0.000) 0.000 15.191 ( -0.000 0.000 0.000) 0.000 15.880 ( 0.000 0.000 0.000) 0.000 15.994 ( 0.000 -0.000 0.000) 0.000 17.509 ( 0.000 -0.000 -0.000) 0.000 17.621 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 14.028 14.028 0.000) 19.838 0.698 ( 17.654 17.654 0.000) 24.967 1.443 ( 31.331 31.331 0.000) 44.308 1.814 ( 3.851 3.851 0.000) 5.446 1.952 ( 8.192 8.192 0.000) 11.586 2.303 ( 3.323 3.323 0.000) 4.700 2.407 ( -0.467 -0.467 0.000) 0.660 2.921 ( -0.864 -0.864 0.000) 1.221 3.049 ( 1.195 1.195 0.000) 1.690 3.298 ( 4.363 4.363 0.000) 6.171 3.564 ( -11.540 -11.540 0.000) 16.320 3.834 ( 6.994 6.994 0.000) 9.892 3.909 ( 3.701 3.701 0.000) 5.234 4.318 ( 6.022 6.022 0.000) 8.516 4.334 ( -2.991 -2.991 0.000) 4.230 4.617 ( 8.896 8.896 0.000) 12.581 4.635 ( 9.622 9.622 0.000) 13.607 5.170 ( 5.500 5.500 0.000) 7.778 5.295 ( 15.996 15.996 0.000) 22.621 5.447 ( 17.124 17.124 0.000) 24.217 6.166 ( -2.132 -2.132 0.000) 3.015 6.922 ( 4.777 4.777 0.000) 6.756 7.229 ( -7.061 -7.061 0.000) 9.986 7.513 ( 4.794 4.794 0.000) 6.779 8.112 ( 11.287 11.287 0.000) 15.963 9.790 ( 5.835 5.835 0.000) 8.252 10.532 ( -10.394 -10.394 0.000) 14.700 15.569 ( -10.719 -10.719 0.000) 15.159 15.578 ( -11.387 -11.387 0.000) 16.103 15.705 ( -2.994 -2.994 0.000) 4.234 16.330 ( -9.255 -9.255 0.000) 13.088 17.022 ( 13.866 13.866 0.000) 19.610 17.880 ( 10.784 10.784 0.000) 15.250 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -0.237 9.545 10.676) 14.323 2.057 ( -7.489 -0.773 0.148) 7.530 2.194 ( -2.338 1.167 2.065) 3.330 2.275 ( -9.692 3.323 5.334) 11.551 2.446 ( -2.522 0.044 -0.095) 2.525 2.551 ( 0.170 -1.794 1.638) 2.435 2.640 ( -3.688 4.416 -0.795) 5.808 2.843 ( 10.711 -4.601 -15.319) 19.250 3.222 ( -2.918 -10.172 -2.276) 10.824 3.418 ( -1.551 -2.807 2.572) 4.111 3.861 ( -4.417 16.680 -2.542) 17.441 4.092 ( -2.650 4.218 -6.792) 8.423 4.193 ( -2.523 0.905 8.965) 9.357 4.605 ( -1.047 0.730 -2.375) 2.696 4.776 ( -3.946 -9.029 2.010) 10.057 5.419 ( -5.901 9.945 3.158) 11.987 5.516 ( -1.077 5.910 -1.232) 6.132 6.300 ( -8.808 -7.107 0.141) 11.319 6.494 ( -10.591 -16.425 0.147) 19.544 6.875 ( -10.103 0.680 4.987) 11.287 7.101 ( 1.273 2.187 -3.429) 4.262 7.250 ( -4.015 -22.827 -1.609) 23.233 7.318 ( -6.105 -1.388 0.911) 6.326 8.064 ( -4.712 3.951 -5.008) 7.930 8.900 ( -7.288 -0.817 8.037) 10.881 9.373 ( 8.865 0.915 -7.527) 11.666 10.502 ( -6.210 5.897 2.048) 8.805 14.803 ( 1.903 -37.361 -0.425) 37.411 14.913 ( 6.833 -43.322 1.750) 43.893 15.653 ( 0.603 -12.101 -1.103) 12.166 15.715 ( 1.277 -12.780 0.884) 12.874 17.768 ( -4.553 23.647 2.517) 24.212 18.010 ( 3.970 24.492 -3.220) 25.020 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 12.147 12.147 0.000) 17.178 1.385 ( 16.634 16.634 0.000) 23.524 2.024 ( 6.221 6.221 0.000) 8.797 2.091 ( 2.376 2.376 0.000) 3.360 2.232 ( 5.404 5.404 0.000) 7.642 2.463 ( 4.224 4.224 0.000) 5.974 2.761 ( 16.453 16.453 0.000) 23.268 2.967 ( -4.221 -4.221 0.000) 5.970 2.985 ( 4.298 4.298 0.000) 6.079 3.119 ( -9.348 -9.348 0.000) 13.220 3.464 ( 2.963 2.963 0.000) 4.190 4.085 ( -0.336 -0.336 0.000) 0.475 4.155 ( 7.814 7.814 0.000) 11.051 4.381 ( 7.883 7.883 0.000) 11.148 4.553 ( 5.459 5.459 0.000) 7.721 5.060 ( 10.051 10.051 0.000) 14.214 5.098 ( 14.012 14.012 0.000) 19.816 5.448 ( 8.915 8.915 0.000) 12.607 5.944 ( 15.333 15.333 0.000) 21.684 6.137 ( 1.070 1.070 0.000) 1.514 6.181 ( 17.726 17.726 0.000) 25.068 6.812 ( -13.494 -13.494 0.000) 19.083 7.096 ( 3.455 3.455 0.000) 4.887 7.646 ( 1.835 1.835 0.000) 2.595 8.687 ( 15.470 15.470 0.000) 21.877 9.850 ( -12.388 -12.388 0.000) 17.519 10.237 ( 5.345 5.345 0.000) 7.559 14.867 ( -24.806 -24.806 0.000) 35.081 14.887 ( -24.170 -24.170 0.000) 34.181 15.577 ( -3.152 -3.152 0.000) 4.458 15.969 ( -8.272 -8.272 0.000) 11.698 17.673 ( 17.054 17.054 0.000) 24.118 18.316 ( 10.154 10.154 0.000) 14.359 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -14.645 1.162 1.858) 14.808 2.025 ( -6.564 7.888 6.020) 11.897 2.126 ( -6.523 6.553 4.486) 10.277 2.274 ( -6.479 4.522 -3.130) 8.498 2.351 ( -3.380 1.385 1.297) 3.876 2.553 ( 3.439 -1.549 2.978) 4.806 2.632 ( -3.428 3.211 -2.717) 5.426 2.913 ( 8.033 -6.346 -10.585) 14.726 3.052 ( -6.325 -2.231 6.504) 9.342 3.269 ( -3.041 -3.473 4.789) 6.652 3.911 ( -4.167 2.025 -4.184) 6.243 4.045 ( -5.247 -0.453 -7.740) 9.362 4.325 ( -3.065 11.680 3.608) 12.603 4.603 ( -1.110 1.171 -4.173) 4.474 4.648 ( 1.827 2.771 0.111) 3.321 5.492 ( -9.690 7.623 5.337) 13.435 5.663 ( -5.790 7.374 -2.252) 9.643 5.895 ( -7.384 -12.998 0.119) 14.949 5.999 ( -4.723 -0.682 1.933) 5.149 6.575 ( -13.325 -6.930 3.692) 15.466 6.755 ( -12.361 -9.695 1.537) 15.784 6.990 ( -17.354 -0.953 0.576) 17.390 7.197 ( -0.212 1.056 -0.305) 1.120 7.947 ( -3.116 -3.811 -13.962) 14.804 8.800 ( 1.239 -4.358 16.220) 16.840 9.537 ( 5.860 0.527 -13.283) 14.528 10.513 ( -8.973 10.414 4.262) 14.392 14.008 ( 17.162 -53.108 0.056) 55.812 14.045 ( 16.821 -56.975 0.556) 59.409 15.507 ( 0.874 -4.574 -0.801) 4.725 15.658 ( 5.346 -4.620 1.367) 7.197 18.081 ( -8.393 19.316 3.682) 21.380 18.510 ( 2.938 16.287 -4.266) 17.091 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 10.338 10.338 0.000) 14.621 1.991 ( 13.451 13.451 0.000) 19.022 2.151 ( 2.102 2.102 0.000) 2.973 2.244 ( 4.071 4.071 0.000) 5.757 2.374 ( 1.430 1.430 0.000) 2.022 2.587 ( 1.037 1.037 0.000) 1.467 2.749 ( -6.256 -6.256 0.000) 8.847 2.801 ( -3.237 -3.237 0.000) 4.577 3.246 ( 8.433 8.433 0.000) 11.926 3.317 ( 7.822 7.822 0.000) 11.062 3.487 ( -1.542 -1.542 0.000) 2.181 3.966 ( -4.538 -4.538 0.000) 6.418 4.453 ( 6.279 6.279 0.000) 8.880 4.588 ( 1.111 1.111 0.000) 1.571 4.728 ( 2.901 2.901 0.000) 4.102 5.326 ( 2.321 2.321 0.000) 3.283 5.515 ( -0.453 -0.453 0.000) 0.640 5.912 ( 13.796 13.796 0.000) 19.510 6.241 ( -6.265 -6.265 0.000) 8.861 6.252 ( 4.615 4.615 0.000) 6.526 6.474 ( 11.584 11.584 0.000) 16.382 6.826 ( 12.257 12.257 0.000) 17.333 7.183 ( 1.025 1.025 0.000) 1.449 7.645 ( -2.101 -2.101 0.000) 2.971 9.162 ( -19.250 -19.250 0.000) 27.224 9.234 ( 11.503 11.503 0.000) 16.268 10.606 ( 10.167 10.167 0.000) 14.379 13.598 ( -38.807 -38.807 0.000) 54.881 13.628 ( -39.080 -39.080 0.000) 55.268 15.467 ( -2.295 -2.295 0.000) 3.246 15.690 ( -5.760 -5.760 0.000) 8.146 18.259 ( 11.509 11.509 0.000) 16.276 18.634 ( 5.480 5.480 0.000) 7.750 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -10.137 10.137 -4.103) 14.912 2.006 ( -9.629 9.629 -0.127) 13.617 2.157 ( -6.049 6.049 7.249) 11.213 2.186 ( -5.573 5.573 -2.690) 8.328 2.381 ( -2.478 2.478 -1.782) 3.931 2.596 ( -0.410 0.410 -0.231) 0.625 2.655 ( 2.106 -2.106 2.157) 3.678 2.820 ( -3.295 3.295 16.596) 17.238 2.991 ( 6.233 -6.233 -7.709) 11.710 3.240 ( -3.657 3.657 4.725) 7.005 3.909 ( 1.561 -1.561 4.203) 4.748 3.936 ( -3.413 3.413 -19.445) 20.035 4.414 ( -6.987 6.987 1.501) 9.994 4.639 ( -2.296 2.296 -2.440) 4.062 4.768 ( -0.689 0.689 -2.715) 2.885 5.305 ( -2.843 2.843 1.944) 4.466 5.466 ( 2.777 -2.777 3.108) 5.008 5.939 ( -13.420 13.420 -2.155) 19.101 6.246 ( 7.866 -7.866 -0.373) 11.130 6.295 ( -12.501 12.501 11.572) 21.129 6.314 ( -8.085 8.085 -4.631) 12.336 6.744 ( -10.554 10.554 5.863) 16.036 7.211 ( -2.023 2.023 -1.639) 3.297 7.873 ( 2.311 -2.311 -16.303) 16.627 8.766 ( 6.345 -6.345 18.407) 20.478 9.605 ( 2.160 -2.160 -15.533) 15.830 10.535 ( -10.504 10.504 5.492) 15.838 13.601 ( 38.814 -38.814 -0.290) 54.893 13.624 ( 39.075 -39.075 0.306) 55.261 15.474 ( 2.196 -2.196 -0.488) 3.144 15.671 ( 5.625 -5.625 1.382) 8.075 18.189 ( -12.943 12.943 4.027) 18.743 18.709 ( -4.086 4.086 -4.407) 7.267 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 7.817 7.817 0.000) 11.055 2.240 ( 1.434 1.434 0.000) 2.028 2.315 ( -0.500 -0.500 0.000) 0.706 2.317 ( -4.147 -4.147 0.000) 5.864 2.416 ( 7.491 7.491 0.000) 10.594 2.458 ( -7.770 -7.770 0.000) 10.989 2.610 ( -0.219 -0.219 0.000) 0.310 2.735 ( -0.849 -0.849 0.000) 1.201 3.439 ( 0.442 0.442 0.000) 0.625 3.460 ( 0.032 0.032 0.000) 0.045 3.622 ( 10.038 10.038 0.000) 14.196 3.739 ( -6.445 -6.445 0.000) 9.115 4.568 ( -0.434 -0.434 0.000) 0.614 4.623 ( 2.032 2.032 0.000) 2.874 4.746 ( -1.608 -1.608 0.000) 2.274 4.815 ( -26.226 -26.226 0.000) 37.089 5.194 ( -8.791 -8.791 0.000) 12.432 6.437 ( 11.343 11.343 0.000) 16.042 6.495 ( 7.229 7.229 0.000) 10.223 6.507 ( 11.798 11.798 0.000) 16.685 6.892 ( 9.584 9.584 0.000) 13.554 7.200 ( 6.676 6.676 0.000) 9.441 7.201 ( 0.333 0.333 0.000) 0.471 7.491 ( -4.968 -4.968 0.000) 7.026 8.391 ( -18.917 -18.917 0.000) 26.752 9.588 ( 6.427 6.427 0.000) 9.089 10.972 ( 7.851 7.851 0.000) 11.103 11.854 ( -48.487 -48.487 0.000) 68.571 11.861 ( -46.891 -46.891 0.000) 66.314 15.396 ( -1.325 -1.325 0.000) 1.874 15.507 ( -3.540 -3.540 0.000) 5.006 18.560 ( 3.901 3.901 0.000) 5.517 18.749 ( 0.647 0.647 0.000) 0.915 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -7.956 -7.956 0.000) 11.251 2.029 ( -9.809 -9.809 0.000) 13.873 2.226 ( -1.651 -1.651 0.000) 2.334 2.239 ( -2.521 -2.521 0.000) 3.566 2.285 ( 3.961 3.961 0.000) 5.602 2.598 ( 2.250 2.250 0.000) 3.182 2.700 ( -0.549 -0.549 0.000) 0.776 2.736 ( 5.952 5.952 0.000) 8.418 3.353 ( -5.206 -5.206 0.000) 7.363 3.526 ( -3.655 -3.655 0.000) 5.169 3.527 ( 3.254 3.254 0.000) 4.602 3.744 ( -21.130 -21.130 0.000) 29.883 4.038 ( 6.537 6.537 0.000) 9.244 4.558 ( -3.286 -3.286 0.000) 4.647 4.616 ( 2.491 2.491 0.000) 3.523 4.716 ( -13.351 -13.351 0.000) 18.882 4.746 ( 1.084 1.084 0.000) 1.532 6.721 ( 2.354 2.354 0.000) 3.328 6.755 ( 4.708 4.708 0.000) 6.659 6.943 ( 9.435 9.435 0.000) 13.343 7.212 ( 5.953 5.953 0.000) 8.419 7.271 ( 4.062 4.062 0.000) 5.745 7.347 ( -1.172 -1.172 0.000) 1.658 7.389 ( 3.357 3.357 0.000) 4.748 7.736 ( -12.784 -12.784 0.000) 18.079 9.761 ( 2.555 2.555 0.000) 3.614 10.004 ( -40.658 -40.658 0.000) 57.499 10.091 ( -38.482 -38.482 0.000) 54.421 11.210 ( 4.012 4.012 0.000) 5.674 15.359 ( -0.576 -0.576 0.000) 0.814 15.404 ( -1.694 -1.694 0.000) 2.396 18.618 ( -0.144 -0.144 0.000) 0.204 18.726 ( -1.201 -1.201 0.000) 1.699 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.430 ( 0.000 0.000 0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 7.481 ( 0.000 0.000 0.000) 0.000 9.066 ( 0.000 0.000 0.000) 0.000 9.209 ( 0.000 0.000 0.000) 0.000 9.809 ( 0.000 0.000 0.000) 0.000 11.289 ( 0.000 0.000 0.000) 0.000 15.348 ( 0.000 0.000 0.000) 0.000 15.370 ( 0.000 0.000 0.000) 0.000 18.607 ( 0.000 0.000 0.000) 0.000 18.696 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -25.098 0.000 -0.000) 25.098 0.608 ( -29.592 0.000 -0.000) 29.592 0.962 ( -46.001 0.000 -0.000) 46.001 1.791 ( -5.206 0.000 -0.000) 5.206 1.844 ( -9.525 0.000 -0.000) 9.525 2.253 ( -1.927 0.000 -0.000) 1.927 2.452 ( -0.637 0.000 -0.000) 0.637 2.952 ( 2.310 -0.000 0.000) 2.310 3.007 ( -3.799 0.000 -0.000) 3.799 3.244 ( -4.385 0.000 -0.000) 4.385 3.689 ( 13.687 -0.000 0.000) 13.687 3.762 ( -3.732 0.000 -0.000) 3.732 3.902 ( -2.040 0.000 -0.000) 2.040 4.290 ( -12.762 0.000 -0.000) 12.762 4.351 ( 5.488 -0.000 0.000) 5.488 4.468 ( -4.467 0.000 -0.000) 4.467 4.566 ( -13.027 0.000 -0.000) 13.027 5.028 ( -11.896 0.000 -0.000) 11.896 5.080 ( -3.492 0.000 -0.000) 3.492 5.286 ( -21.352 0.000 -0.000) 21.352 6.342 ( -10.230 0.000 -0.000) 10.230 6.836 ( -3.407 0.000 -0.000) 3.407 7.369 ( -0.264 0.000 -0.000) 0.264 7.406 ( -3.760 0.000 -0.000) 3.760 7.986 ( -8.318 0.000 -0.000) 8.318 9.709 ( -4.322 0.000 -0.000) 4.322 10.641 ( 10.920 -0.000 0.000) 10.920 15.652 ( 10.464 -0.000 0.000) 10.464 15.783 ( -0.690 0.000 -0.000) 0.690 15.812 ( -1.249 0.000 -0.000) 1.249 16.426 ( 12.658 -0.000 0.000) 12.658 16.859 ( -12.016 0.000 -0.000) 12.016 17.663 ( -3.875 0.000 -0.000) 3.875 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -0.739 -0.000 -10.954) 10.979 2.068 ( 5.993 -0.000 -0.132) 5.995 2.185 ( -0.042 -0.000 -0.057) 0.071 2.235 ( 14.865 -0.000 -9.777) 17.792 2.455 ( 0.925 0.000 2.644) 2.801 2.546 ( 4.459 -0.000 -0.264) 4.467 2.605 ( -0.798 -0.000 -2.836) 2.946 2.896 ( -11.711 0.000 16.236) 20.019 3.429 ( 2.826 -0.000 0.077) 2.827 3.492 ( 8.063 0.000 6.306) 10.236 3.530 ( -0.092 0.000 0.219) 0.237 4.015 ( -0.550 0.000 -0.274) 0.614 4.211 ( 6.359 -0.000 -5.627) 8.491 4.598 ( 1.877 0.000 3.544) 4.010 4.890 ( 3.295 -0.000 -5.559) 6.462 5.295 ( 9.359 -0.000 0.035) 9.359 5.470 ( 0.619 -0.000 -0.004) 0.619 6.354 ( 10.932 -0.000 -0.185) 10.933 6.671 ( 12.813 -0.000 0.014) 12.813 6.866 ( 9.688 -0.000 -4.844) 10.832 7.078 ( -0.967 0.000 3.840) 3.960 7.310 ( 3.751 -0.000 0.046) 3.751 7.627 ( 3.128 0.000 3.232) 4.498 7.918 ( 4.015 -0.000 -0.049) 4.016 8.886 ( 12.045 -0.000 -2.555) 12.313 9.378 ( -11.510 0.000 4.184) 12.247 10.443 ( 6.277 -0.000 -1.882) 6.553 15.134 ( 0.738 -0.000 0.159) 0.755 15.312 ( -8.081 0.000 -1.741) 8.267 15.873 ( 0.716 -0.000 -0.056) 0.718 15.981 ( 1.296 -0.000 0.046) 1.296 17.455 ( 4.726 -0.000 -2.977) 5.585 17.686 ( -5.617 0.000 4.126) 6.970 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 0.000 10.423 0.000) 10.423 2.166 ( -0.000 1.102 0.000) 1.102 2.166 ( 0.000 0.822 -0.000) 0.822 2.449 ( 0.000 -0.994 0.000) 0.994 2.462 ( 0.000 2.267 -0.000) 2.267 2.553 ( 0.000 -2.856 0.000) 2.856 2.661 ( 0.000 -3.736 0.000) 3.736 2.704 ( 0.000 6.806 0.000) 6.806 3.243 ( 0.000 -12.900 0.000) 12.900 3.435 ( 0.000 -2.229 0.000) 2.229 3.901 ( 0.000 16.822 0.000) 16.822 4.131 ( 0.000 10.264 0.000) 10.264 4.214 ( 0.000 -6.137 -0.000) 6.137 4.614 ( 0.000 0.053 -0.000) 0.053 4.818 ( 0.000 -9.671 0.000) 9.671 5.492 ( 0.000 6.029 -0.000) 6.029 5.513 ( -0.000 8.148 0.000) 8.148 6.384 ( 0.000 -10.012 0.000) 10.012 6.601 ( 0.000 -18.308 0.000) 18.308 7.010 ( 0.000 2.243 0.000) 2.243 7.047 ( -0.000 1.015 0.000) 1.015 7.294 ( 0.000 -22.574 -0.000) 22.574 7.385 ( 0.000 1.842 0.000) 1.842 8.114 ( 0.000 4.266 -0.000) 4.266 8.995 ( 0.000 -9.080 0.000) 9.080 9.264 ( -0.000 7.332 0.000) 7.332 10.567 ( 0.000 5.779 0.000) 5.779 14.804 ( 0.000 -41.800 0.000) 41.800 14.823 ( -0.000 -41.682 0.000) 41.682 15.646 ( 0.000 -11.789 0.000) 11.789 15.703 ( 0.000 -14.954 0.000) 14.954 17.816 ( 0.000 23.274 0.000) 23.274 17.966 ( 0.000 25.606 0.000) 25.606 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -5.099 25.483 -0.000) 25.988 1.106 ( 10.607 22.333 0.000) 24.724 1.934 ( 2.358 7.450 -0.000) 7.814 1.976 ( 11.113 18.880 0.000) 21.907 2.116 ( 5.745 7.408 0.000) 9.374 2.374 ( 5.900 5.136 0.000) 7.822 2.498 ( 5.095 9.903 0.000) 11.136 2.888 ( 2.677 -4.262 0.000) 5.033 3.074 ( -3.481 3.599 -0.000) 5.007 3.286 ( -6.805 -14.982 -0.000) 16.455 3.401 ( 3.642 5.915 0.000) 6.947 3.997 ( 8.758 7.690 0.000) 11.655 4.040 ( 2.838 8.375 -0.000) 8.843 4.258 ( 2.531 -3.152 0.000) 4.043 4.465 ( 1.119 7.369 -0.000) 7.453 4.878 ( 11.462 14.780 0.000) 18.704 4.945 ( 1.572 22.195 -0.000) 22.251 5.283 ( 8.013 6.915 0.000) 10.584 5.517 ( 18.675 10.000 0.000) 21.184 5.892 ( 10.261 25.294 -0.000) 27.296 6.357 ( -16.184 16.368 -0.000) 23.018 7.015 ( 4.912 4.792 0.000) 6.862 7.128 ( -17.096 -2.937 -0.000) 17.347 7.601 ( 3.282 4.465 0.000) 5.541 8.370 ( 15.103 13.518 0.000) 20.270 9.896 ( 5.287 3.114 0.000) 6.136 10.280 ( -7.070 -12.208 -0.000) 14.108 15.302 ( -14.834 -13.942 -0.000) 20.358 15.420 ( -30.184 -6.253 -0.000) 30.825 15.675 ( -7.676 -0.931 -0.000) 7.733 16.108 ( -4.761 -11.763 0.000) 12.690 17.319 ( 16.934 14.649 0.000) 22.391 18.009 ( 20.044 3.022 0.000) 20.270 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -9.476 3.336 4.884) 11.171 2.100 ( -2.488 10.227 3.491) 11.089 2.227 ( -1.614 1.895 2.127) 3.274 2.348 ( -4.824 3.715 0.999) 6.170 2.452 ( -3.827 -0.405 2.181) 4.423 2.503 ( 1.587 -1.819 2.038) 3.159 2.713 ( 4.729 -0.612 -10.016) 11.093 2.764 ( -3.082 -0.288 -8.353) 8.908 3.110 ( 2.070 -1.162 2.243) 3.266 3.314 ( -2.756 -7.915 9.107) 12.376 3.990 ( -3.316 -5.764 -3.316) 7.431 4.149 ( -4.653 5.443 -7.775) 10.570 4.347 ( 0.503 10.471 2.840) 10.861 4.604 ( 0.535 -6.613 -1.488) 6.799 4.628 ( 0.306 1.294 0.697) 1.502 5.635 ( -4.923 10.878 4.217) 12.663 5.730 ( -1.459 11.711 -0.958) 11.841 5.964 ( -0.360 -24.968 -1.125) 24.996 6.098 ( -5.011 -20.060 1.502) 20.731 6.846 ( -12.157 -3.281 1.485) 12.679 6.965 ( -7.775 -3.330 0.641) 8.482 7.155 ( 2.386 2.860 -1.603) 4.055 7.289 ( -10.030 -1.937 2.371) 10.487 8.018 ( -3.597 -7.296 -9.569) 12.559 8.755 ( 2.591 -14.017 11.163) 18.106 9.464 ( 1.929 7.509 -7.904) 11.072 10.666 ( -5.868 10.092 2.105) 11.862 13.743 ( 9.160 -64.078 -0.088) 64.730 13.771 ( 10.206 -66.322 0.561) 67.105 15.500 ( -0.165 -4.566 -0.984) 4.674 15.573 ( 3.262 -4.512 1.197) 5.695 18.201 ( -3.917 18.224 1.814) 18.728 18.448 ( 2.703 17.667 -2.181) 18.006 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.969 18.628 -0.000) 18.653 1.740 ( 11.333 18.644 0.000) 21.819 2.142 ( -1.078 3.514 -0.000) 3.675 2.151 ( 4.746 5.780 0.000) 7.479 2.318 ( 4.255 3.109 0.000) 5.270 2.545 ( 3.098 3.610 0.000) 4.757 2.811 ( 1.880 -8.930 0.000) 9.126 2.873 ( -5.965 -8.454 -0.000) 10.347 3.084 ( 13.492 8.014 0.000) 15.693 3.160 ( 0.153 10.546 -0.000) 10.547 3.556 ( -2.623 7.197 -0.000) 7.661 4.040 ( -2.678 -3.279 -0.000) 4.234 4.305 ( 7.921 6.449 0.000) 10.214 4.494 ( 8.930 3.535 0.000) 9.604 4.623 ( 5.107 1.705 0.000) 5.384 5.328 ( 0.647 15.827 -0.000) 15.840 5.401 ( 8.307 12.881 0.000) 15.327 5.674 ( 7.820 14.114 0.000) 16.136 5.977 ( 15.834 0.160 0.000) 15.835 6.483 ( -7.445 20.415 -0.000) 21.730 6.498 ( -3.596 8.048 -0.000) 8.815 6.680 ( -9.268 6.384 -0.000) 11.254 7.156 ( 1.798 2.655 0.000) 3.206 7.685 ( -1.717 2.288 -0.000) 2.860 8.961 ( 15.858 12.041 0.000) 19.911 9.528 ( -16.461 -17.624 -0.000) 24.116 10.396 ( 10.402 9.054 0.000) 13.791 14.412 ( -38.356 -22.742 -0.000) 44.592 14.422 ( -43.681 -20.375 -0.000) 48.199 15.527 ( -4.018 -2.013 -0.000) 4.494 15.807 ( -5.778 -7.546 -0.000) 9.505 17.964 ( 18.024 11.979 0.000) 21.641 18.431 ( 15.565 2.193 0.000) 15.719 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -12.181 5.301 -2.893) 13.596 2.159 ( -6.126 5.033 2.462) 8.302 2.240 ( -2.657 4.040 3.769) 6.131 2.337 ( -6.823 1.214 0.223) 6.934 2.416 ( -2.243 4.557 -5.445) 7.446 2.544 ( 4.151 -0.128 2.715) 4.962 2.654 ( -2.412 -1.338 -3.438) 4.408 2.831 ( 6.592 -0.808 -4.615) 8.087 2.982 ( -7.837 -2.925 12.032) 14.654 3.252 ( 2.502 0.575 10.029) 10.352 3.871 ( 1.876 -4.657 -0.155) 5.024 4.028 ( -5.911 -0.743 -17.573) 18.555 4.505 ( -2.342 5.716 0.914) 6.244 4.645 ( 1.179 2.462 -2.637) 3.795 4.710 ( 5.317 2.630 -0.649) 5.967 5.317 ( 6.451 -24.483 4.714) 25.754 5.442 ( -5.079 -16.712 0.164) 17.467 6.016 ( 0.687 19.140 -0.963) 19.176 6.217 ( 0.249 16.127 2.866) 16.382 6.505 ( -18.315 2.806 -2.172) 18.656 6.694 ( -16.708 -0.130 3.905) 17.159 6.993 ( -13.761 1.354 6.123) 15.122 7.237 ( -0.267 2.758 -2.187) 3.530 7.825 ( 1.720 -7.840 -14.891) 16.916 8.583 ( 10.417 -15.408 14.792) 23.764 9.599 ( -0.728 4.418 -10.658) 11.561 10.733 ( -8.976 11.143 3.879) 14.825 12.901 ( 31.001 -56.266 -0.015) 64.241 12.907 ( 32.044 -56.153 0.141) 64.653 15.442 ( 1.055 -2.423 -0.643) 2.720 15.569 ( 4.458 -4.284 1.205) 6.300 18.381 ( -6.773 11.019 2.576) 13.188 18.730 ( 1.209 6.206 -2.942) 6.974 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 3.652 13.319 -0.000) 13.811 2.223 ( 0.106 4.962 -0.000) 4.963 2.256 ( 7.887 12.375 0.000) 14.675 2.292 ( 2.404 0.709 0.000) 2.506 2.392 ( -1.962 1.042 -0.000) 2.221 2.588 ( -3.897 -0.735 -0.000) 3.966 2.633 ( -2.144 -5.053 -0.000) 5.489 2.697 ( 4.242 -6.796 0.000) 8.011 3.323 ( 7.212 -3.566 0.000) 8.046 3.436 ( 6.299 8.088 0.000) 10.252 3.578 ( -8.368 7.066 -0.000) 10.953 3.889 ( -6.514 -1.382 -0.000) 6.659 4.552 ( 5.628 3.726 0.000) 6.749 4.574 ( 0.214 -1.787 0.000) 1.800 4.702 ( 4.309 -4.392 0.000) 6.152 5.383 ( -28.603 -10.354 -0.000) 30.419 5.441 ( -14.206 7.664 -0.000) 16.141 6.009 ( 22.020 0.923 0.000) 22.039 6.245 ( 16.168 -1.794 0.000) 16.267 6.469 ( -1.228 20.176 -0.000) 20.213 6.788 ( 0.593 14.746 -0.000) 14.758 7.069 ( 6.493 11.110 0.000) 12.868 7.213 ( -0.677 2.809 -0.000) 2.889 7.614 ( -6.951 -0.521 -0.000) 6.971 8.799 ( -21.305 -16.677 -0.000) 27.056 9.421 ( 10.500 7.611 0.000) 12.968 10.785 ( 10.612 7.642 0.000) 13.077 12.901 ( -56.530 -30.738 -0.000) 64.346 12.909 ( -56.055 -32.192 -0.000) 64.641 15.433 ( -2.411 -1.175 -0.000) 2.683 15.586 ( -4.390 -4.578 -0.000) 6.343 18.426 ( 10.115 5.568 0.000) 11.546 18.680 ( 7.205 0.056 0.000) 7.205 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 0.380 6.296 -0.000) 6.308 2.208 ( -6.273 -5.525 -0.000) 8.359 2.264 ( -3.695 0.343 -0.000) 3.711 2.306 ( -4.631 -1.024 -0.000) 4.743 2.373 ( -11.956 1.818 -0.000) 12.093 2.549 ( 2.592 5.747 0.000) 6.305 2.620 ( 5.480 1.198 0.000) 5.609 2.671 ( 3.538 -5.142 0.000) 6.242 3.362 ( 4.776 -4.858 0.000) 6.813 3.511 ( 4.014 -10.748 0.000) 11.473 3.529 ( -4.918 2.862 -0.000) 5.690 3.941 ( -2.213 15.967 -0.000) 16.120 4.396 ( -36.863 -15.152 -0.000) 39.856 4.567 ( 2.171 0.528 0.000) 2.234 4.587 ( -1.232 -7.638 0.000) 7.737 4.693 ( 3.842 0.106 0.000) 3.843 5.105 ( -22.776 -1.563 -0.000) 22.830 6.464 ( 20.396 -1.087 0.000) 20.425 6.570 ( 15.075 1.761 0.000) 15.177 6.855 ( 1.533 14.314 -0.000) 14.396 7.034 ( 5.999 3.073 0.000) 6.740 7.284 ( -1.689 7.302 -0.000) 7.495 7.291 ( 3.853 -0.158 0.000) 3.856 7.462 ( -7.861 4.372 -0.000) 8.994 8.073 ( -20.476 -12.809 -0.000) 24.152 9.685 ( 5.265 3.580 0.000) 6.367 11.054 ( -20.877 -11.625 -0.000) 23.895 11.058 ( -62.669 -29.628 -0.000) 69.320 11.134 ( -31.595 -12.742 -0.000) 34.068 15.381 ( -1.581 -0.210 -0.000) 1.594 15.448 ( -2.713 -2.375 -0.000) 3.606 18.600 ( 2.528 0.606 0.000) 2.600 18.739 ( 0.630 -0.906 0.000) 1.103 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -11.203 -2.904 -0.000) 11.574 1.911 ( -13.016 3.568 -0.000) 13.496 2.207 ( -2.680 -0.648 -0.000) 2.757 2.208 ( -2.678 0.250 -0.000) 2.690 2.417 ( -1.809 8.069 -0.000) 8.269 2.623 ( 3.242 -1.748 0.000) 3.683 2.663 ( 0.939 -0.977 0.000) 1.355 2.850 ( 9.110 5.343 0.000) 10.561 3.207 ( -4.249 -9.212 -0.000) 10.145 3.400 ( 5.062 -8.078 0.000) 9.534 3.519 ( -27.268 0.181 -0.000) 27.269 3.582 ( 2.911 1.763 0.000) 3.403 4.234 ( -1.134 10.685 -0.000) 10.745 4.381 ( -1.147 -9.125 0.000) 9.197 4.657 ( 2.650 1.363 0.000) 2.980 4.665 ( -16.096 3.655 -0.000) 16.506 4.756 ( 1.327 -0.126 0.000) 1.333 6.682 ( 6.361 -3.701 0.000) 7.360 6.819 ( 3.879 2.354 0.000) 4.537 7.083 ( 6.191 2.308 0.000) 6.607 7.225 ( 10.503 -0.288 0.000) 10.507 7.292 ( 4.233 -4.753 0.000) 6.365 7.378 ( 1.737 1.464 0.000) 2.272 7.505 ( -3.427 6.984 -0.000) 7.779 7.568 ( -10.636 -5.516 -0.000) 11.981 9.570 ( -46.370 -0.257 -0.000) 46.371 9.686 ( -44.047 0.210 -0.000) 44.047 9.793 ( 1.471 0.807 0.000) 1.678 11.246 ( 4.311 -0.445 0.000) 4.334 15.358 ( -1.027 0.494 -0.000) 1.140 15.381 ( -1.089 -0.574 -0.000) 1.231 18.611 ( -0.240 -0.314 -0.000) 0.395 18.715 ( -1.566 0.368 -0.000) 1.609 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 2.411 -10.685 -13.944) 17.732 1.904 ( 2.274 -6.446 -2.326) 7.220 2.015 ( 4.317 -9.887 -2.364) 11.045 2.187 ( 3.740 -4.500 0.803) 5.906 2.360 ( -2.146 -5.272 -0.714) 5.736 2.529 ( 4.692 -2.759 0.613) 5.478 2.612 ( -1.599 1.648 -4.208) 4.794 3.042 ( -4.988 8.448 15.200) 18.092 3.108 ( -6.381 -7.934 3.059) 10.631 3.351 ( -2.905 -6.602 0.335) 7.220 3.740 ( 14.105 -6.232 4.160) 15.972 4.049 ( -0.218 -2.522 1.280) 2.837 4.111 ( 8.336 -4.833 -9.118) 13.266 4.566 ( 2.417 -3.234 6.030) 7.257 4.678 ( -6.116 -5.282 -3.175) 8.683 5.269 ( 13.351 -8.949 -4.937) 16.814 5.466 ( 6.279 -3.911 1.624) 7.573 6.020 ( -1.143 -19.294 0.211) 19.329 6.197 ( -11.470 -18.635 0.414) 21.886 6.618 ( 0.564 -15.845 -8.225) 17.861 7.012 ( -2.498 -11.500 4.146) 12.477 7.174 ( -21.524 -3.115 1.221) 21.783 7.199 ( -4.473 -4.525 -0.543) 6.386 7.948 ( 4.528 -6.345 8.012) 11.178 8.748 ( 7.081 -7.927 -7.008) 12.731 9.581 ( -3.332 11.959 7.186) 14.345 10.346 ( 5.865 -8.657 -3.441) 11.008 14.886 ( -30.560 6.388 0.365) 31.222 15.074 ( -42.566 8.919 -2.613) 43.569 15.666 ( -12.695 0.627 1.646) 12.817 15.762 ( -7.145 3.795 -1.506) 8.230 17.636 ( 23.735 -8.869 -5.141) 25.854 18.107 ( 22.216 5.317 6.338) 23.706 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.398 -15.667 2.641) 16.247 1.808 ( 9.220 -13.868 3.569) 17.032 2.015 ( 6.938 -5.902 -9.614) 13.244 2.120 ( 2.627 -6.530 -1.166) 7.134 2.308 ( 4.005 -2.477 -0.241) 4.715 2.556 ( 3.497 -3.224 0.813) 4.825 2.658 ( 0.213 5.373 -5.529) 7.713 2.867 ( -5.119 -7.867 -9.339) 13.240 3.095 ( -0.925 2.175 4.091) 4.725 3.147 ( 0.841 -4.815 5.574) 7.414 3.834 ( 6.792 -3.767 10.358) 12.947 3.960 ( -2.405 -3.016 -3.055) 4.921 4.225 ( 11.545 -6.711 -3.401) 13.780 4.544 ( 6.159 -5.334 3.396) 8.827 4.690 ( 6.033 2.007 3.153) 7.097 5.240 ( 5.054 -15.539 -4.464) 16.939 5.500 ( 0.931 -10.172 5.204) 11.464 5.693 ( 7.644 -12.259 1.320) 14.507 5.890 ( 16.954 -4.583 -6.041) 18.573 6.291 ( 0.706 -18.039 -9.104) 20.218 6.569 ( -8.376 -12.468 1.818) 15.129 6.664 ( -13.716 -4.629 -1.291) 14.534 7.167 ( 2.286 -2.680 0.833) 3.620 7.892 ( 0.887 -2.888 14.355) 14.669 8.772 ( 6.186 -4.867 -12.537) 14.803 9.707 ( -7.603 11.172 11.403) 17.682 10.335 ( 9.060 -8.219 -4.898) 13.177 14.405 ( -39.394 22.300 -0.393) 45.270 14.423 ( -41.983 21.124 0.036) 46.998 15.533 ( -4.163 1.767 0.480) 4.548 15.785 ( -5.618 7.342 -1.596) 9.382 17.859 ( 20.220 -14.121 -5.837) 25.344 18.541 ( 13.254 -0.458 6.225) 14.650 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -25.315 0.000 -0.000) 25.315 1.157 ( -25.252 0.000 -0.000) 25.252 1.782 ( -35.271 0.000 -0.000) 35.271 1.921 ( -7.235 0.000 -0.000) 7.235 2.045 ( -9.137 0.000 -0.000) 9.137 2.302 ( -2.979 0.000 -0.000) 2.979 2.484 ( -3.399 0.000 -0.000) 3.399 2.864 ( 6.061 -0.000 0.000) 6.061 3.109 ( -6.079 0.000 -0.000) 6.079 3.351 ( -5.787 0.000 -0.000) 5.787 3.363 ( 16.514 -0.000 0.000) 16.514 3.884 ( -7.976 0.000 -0.000) 7.976 4.025 ( -8.494 0.000 -0.000) 8.494 4.242 ( 4.993 -0.000 0.000) 4.993 4.567 ( -13.526 0.000 -0.000) 13.526 4.603 ( -9.109 0.000 -0.000) 9.109 4.959 ( -25.588 0.000 -0.000) 25.588 5.176 ( -5.932 0.000 -0.000) 5.932 5.336 ( -19.558 0.000 -0.000) 19.558 5.790 ( -27.590 0.000 -0.000) 27.590 6.587 ( -13.031 0.000 -0.000) 13.031 6.932 ( -6.069 0.000 -0.000) 6.069 7.385 ( -1.442 0.000 -0.000) 1.442 7.512 ( -6.635 0.000 -0.000) 6.635 8.189 ( -11.377 0.000 -0.000) 11.377 9.819 ( -5.870 0.000 -0.000) 5.870 10.364 ( 15.208 -0.000 0.000) 15.208 15.433 ( 10.462 -0.000 0.000) 10.462 15.802 ( -1.198 0.000 -0.000) 1.198 15.847 ( -2.185 0.000 -0.000) 2.185 16.129 ( 16.051 -0.000 0.000) 16.051 17.117 ( -12.680 0.000 -0.000) 12.680 17.719 ( -1.219 0.000 -0.000) 1.219 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 5.319 -0.000 -19.033) 19.762 1.908 ( 10.413 -0.000 0.569) 10.429 1.963 ( 9.910 -0.000 -2.108) 10.132 2.146 ( 4.423 -0.000 -0.434) 4.444 2.421 ( 2.718 -0.000 0.684) 2.803 2.440 ( 5.415 -0.000 -1.171) 5.540 2.629 ( -1.722 -0.000 -5.161) 5.440 3.095 ( -4.908 0.000 17.339) 18.020 3.264 ( 11.781 0.000 12.818) 17.410 3.346 ( 5.562 -0.000 -0.238) 5.567 3.526 ( 0.629 0.000 1.077) 1.248 4.024 ( 6.428 -0.000 -12.842) 14.361 4.052 ( 2.366 -0.000 0.837) 2.509 4.540 ( 4.048 0.000 6.627) 7.765 4.796 ( 6.066 -0.000 -8.973) 10.831 5.073 ( 12.597 -0.000 -0.051) 12.597 5.417 ( 4.520 -0.000 0.046) 4.520 6.028 ( 21.638 -0.000 -0.004) 21.638 6.317 ( 21.979 -0.000 1.362) 22.021 6.608 ( 16.484 -0.000 -7.575) 18.141 7.037 ( 5.686 0.000 4.617) 7.324 7.207 ( 6.412 -0.000 0.079) 6.413 7.555 ( 3.718 0.000 4.423) 5.778 7.807 ( 6.893 -0.000 -0.089) 6.894 8.653 ( 11.388 -0.000 -0.842) 11.419 9.618 ( -12.871 0.000 3.916) 13.454 10.288 ( 8.264 -0.000 -2.735) 8.705 15.157 ( -3.037 0.000 0.034) 3.037 15.506 ( -11.337 0.000 -2.997) 11.726 15.853 ( 1.235 -0.000 -0.108) 1.239 15.945 ( 2.222 -0.000 0.089) 2.224 17.325 ( 8.549 -0.000 -6.241) 10.585 17.820 ( -7.431 0.000 8.159) 11.036 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 0.000 14.619 0.000) 14.619 2.188 ( -0.000 1.115 0.000) 1.115 2.189 ( 0.000 1.921 0.000) 1.921 2.458 ( 0.000 0.836 0.000) 0.836 2.475 ( -0.000 -3.306 0.000) 3.306 2.511 ( 0.000 0.574 -0.000) 0.574 2.561 ( 0.000 -4.139 0.000) 4.139 2.878 ( 0.000 9.244 0.000) 9.244 3.043 ( 0.000 -7.350 0.000) 7.350 3.350 ( 0.000 -7.010 -0.000) 7.010 4.026 ( 0.000 -9.721 0.000) 9.721 4.203 ( 0.000 10.552 0.000) 10.552 4.333 ( 0.000 8.245 0.000) 8.245 4.598 ( 0.000 -10.666 -0.000) 10.666 4.626 ( 0.000 1.152 0.000) 1.152 5.687 ( 0.000 13.941 -0.000) 13.941 5.740 ( 0.000 9.039 0.000) 9.039 5.962 ( 0.000 -26.949 0.000) 26.949 6.153 ( 0.000 -25.589 0.000) 25.589 6.990 ( 0.000 -4.553 0.000) 4.553 7.057 ( 0.000 1.918 0.000) 1.918 7.095 ( -0.000 1.047 0.000) 1.047 7.394 ( 0.000 -0.518 -0.000) 0.518 8.061 ( 0.000 -8.351 0.000) 8.351 8.724 ( 0.000 -17.859 0.000) 17.859 9.447 ( 0.000 9.905 0.000) 9.905 10.727 ( 0.000 9.816 0.000) 9.816 13.656 ( 0.000 -68.651 0.000) 68.651 13.661 ( -0.000 -69.275 0.000) 69.275 15.508 ( 0.000 -4.227 0.000) 4.227 15.534 ( 0.000 -4.850 0.000) 4.850 18.240 ( 0.000 17.683 0.000) 17.683 18.419 ( 0.000 18.113 0.000) 18.113 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -6.824 21.333 -0.000) 22.398 1.558 ( 6.574 22.798 -0.000) 23.727 2.077 ( 2.378 6.237 -0.000) 6.675 2.190 ( -3.761 6.260 -0.000) 7.303 2.220 ( 4.824 2.619 0.000) 5.489 2.468 ( 4.820 3.511 0.000) 5.963 2.766 ( 1.850 -6.617 0.000) 6.871 2.798 ( 11.935 16.718 0.000) 20.541 3.007 ( -5.345 -12.553 -0.000) 13.644 3.199 ( -2.889 7.883 -0.000) 8.395 3.530 ( 4.979 7.075 0.000) 8.652 4.063 ( 0.858 -1.359 0.000) 1.608 4.201 ( 1.754 7.143 -0.000) 7.356 4.278 ( 9.807 5.514 0.000) 11.251 4.601 ( -4.052 6.635 -0.000) 7.775 5.157 ( 16.527 12.053 0.000) 20.456 5.305 ( 1.349 9.614 -0.000) 9.708 5.561 ( 4.153 23.230 -0.000) 23.598 5.801 ( 1.858 18.780 -0.000) 18.871 6.387 ( 6.023 23.352 -0.000) 24.116 6.677 ( -10.654 14.447 -0.000) 17.950 7.110 ( -23.699 0.974 -0.000) 23.719 7.110 ( 2.797 4.751 0.000) 5.513 7.701 ( 0.646 5.780 -0.000) 5.816 8.626 ( 16.583 12.068 0.000) 20.509 9.770 ( -6.959 -14.415 -0.000) 16.006 10.229 ( 5.312 6.291 0.000) 8.234 15.053 ( -22.658 -10.746 -0.000) 25.077 15.286 ( -40.740 -7.785 -0.000) 41.477 15.658 ( -10.285 -0.813 -0.000) 10.317 15.903 ( -3.185 -8.345 0.000) 8.932 17.574 ( 19.430 10.720 0.000) 22.191 18.023 ( 23.662 -1.087 0.000) 23.687 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -9.665 2.240 -1.178) 9.991 2.252 ( 0.475 0.170 1.147) 1.253 2.279 ( -5.398 3.059 3.298) 7.027 2.398 ( -1.068 -3.427 0.718) 3.661 2.462 ( 0.882 7.394 0.522) 7.465 2.482 ( 0.498 -1.779 0.639) 1.955 2.666 ( 6.769 -1.178 -6.798) 9.666 2.786 ( -8.106 0.606 -10.065) 12.937 3.128 ( -4.971 -6.300 11.417) 13.955 3.155 ( 6.182 2.113 9.967) 11.917 3.838 ( 1.336 -8.204 -1.281) 8.410 4.173 ( -8.548 -1.928 -12.432) 15.210 4.520 ( 0.416 5.002 0.748) 5.075 4.541 ( 8.260 0.923 1.140) 8.389 4.660 ( 0.200 1.781 -1.101) 2.103 5.171 ( 6.206 -40.001 1.830) 40.521 5.562 ( -5.252 -24.114 0.907) 24.696 6.023 ( -0.940 20.270 0.434) 20.296 6.194 ( 1.509 20.107 0.952) 20.186 6.842 ( -13.381 2.256 -1.240) 13.626 6.949 ( -9.312 0.263 1.534) 9.441 7.188 ( 0.941 -0.046 3.946) 4.057 7.273 ( -8.834 1.174 -0.048) 8.912 7.823 ( -1.227 -11.324 -11.002) 15.836 8.397 ( 7.582 -20.477 8.929) 23.591 9.615 ( -0.710 6.847 -4.720) 8.347 10.878 ( -5.310 10.647 1.721) 12.021 12.394 ( 18.542 -69.789 -0.030) 72.210 12.404 ( 18.164 -69.038 0.242) 71.388 15.432 ( -0.105 -2.627 -0.773) 2.741 15.496 ( 2.919 -3.452 1.035) 4.637 18.472 ( -2.727 9.261 1.280) 9.739 18.691 ( 2.062 7.075 -1.501) 7.521 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -2.214 16.014 -0.000) 16.167 2.106 ( 6.788 17.630 -0.000) 18.891 2.231 ( 3.545 2.125 0.000) 4.133 2.240 ( -1.897 6.217 -0.000) 6.500 2.356 ( 6.093 0.612 0.000) 6.124 2.599 ( 2.571 1.819 0.000) 3.149 2.633 ( 0.440 -8.266 0.000) 8.278 2.694 ( -4.282 -8.266 -0.000) 9.309 3.174 ( 7.362 0.936 0.000) 7.422 3.367 ( 1.483 8.934 -0.000) 9.056 3.743 ( -5.511 10.438 -0.000) 11.804 3.984 ( -3.040 -1.443 -0.000) 3.365 4.392 ( 8.677 2.142 0.000) 8.938 4.534 ( 4.475 0.759 0.000) 4.539 4.649 ( 0.049 1.451 -0.000) 1.452 5.582 ( 11.906 6.219 0.000) 13.432 5.613 ( 3.679 11.319 -0.000) 11.902 5.898 ( -12.287 5.784 -0.000) 13.580 6.025 ( -0.867 4.352 -0.000) 4.438 6.620 ( -15.993 10.608 -0.000) 19.191 6.826 ( -3.461 13.095 -0.000) 13.545 6.949 ( 4.638 13.078 -0.000) 13.876 7.218 ( 0.110 4.368 -0.000) 4.370 7.750 ( -6.280 4.749 -0.000) 7.874 9.167 ( 14.965 8.922 0.000) 17.422 9.197 ( -17.811 -15.115 -0.000) 23.360 10.569 ( 10.623 7.921 0.000) 13.251 14.009 ( -52.725 -17.325 -0.000) 55.499 14.053 ( -58.014 -16.604 -0.000) 60.343 15.496 ( -4.318 -1.073 -0.000) 4.449 15.677 ( -4.722 -5.481 -0.000) 7.234 18.147 ( 17.931 6.583 0.000) 19.101 18.435 ( 17.936 -1.087 0.000) 17.969 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -7.613 7.613 -3.940) 11.465 2.225 ( -2.061 2.061 0.679) 2.993 2.278 ( 0.473 -0.473 2.200) 2.300 2.315 ( 2.637 -2.637 0.343) 3.745 2.461 ( 6.080 -6.080 0.851) 8.640 2.519 ( -4.932 4.932 -8.101) 10.690 2.667 ( -2.523 2.523 -4.231) 5.535 2.819 ( 2.136 -2.136 -5.627) 6.386 3.022 ( -6.352 6.352 17.184) 19.391 3.242 ( 2.035 -2.035 13.947) 14.241 3.765 ( 5.145 -5.145 0.794) 7.319 4.040 ( -2.406 2.406 -17.905) 18.225 4.564 ( -0.810 0.810 -1.615) 1.980 4.684 ( -1.233 1.233 -2.385) 2.954 4.713 ( 3.147 -3.147 2.138) 4.937 4.788 ( 25.017 -25.017 2.298) 35.454 5.187 ( 8.440 -8.440 0.466) 11.945 6.356 ( -8.489 8.489 4.922) 12.975 6.461 ( -11.620 11.620 -1.988) 16.553 6.679 ( -9.382 9.382 -7.903) 15.444 6.765 ( -10.894 10.894 7.927) 17.326 7.055 ( -5.192 5.192 7.122) 10.229 7.294 ( -2.441 2.441 -2.721) 4.396 7.666 ( 7.099 -7.099 -12.155) 15.765 8.264 ( 15.488 -15.488 9.824) 24.005 9.678 ( -3.189 3.189 -6.018) 7.520 10.935 ( -8.795 8.795 2.674) 12.722 11.847 ( 48.365 -48.365 0.316) 68.399 11.867 ( 47.020 -47.020 -0.288) 66.496 15.405 ( 1.289 -1.289 -0.661) 1.938 15.492 ( 3.435 -3.435 1.056) 4.971 18.532 ( -4.662 4.662 1.671) 6.802 18.782 ( 0.192 -0.192 -1.929) 1.948 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 0.821 10.849 -0.000) 10.880 2.258 ( 0.066 -2.700 0.000) 2.701 2.335 ( -2.917 5.592 -0.000) 6.308 2.402 ( -2.814 0.658 -0.000) 2.890 2.498 ( 2.068 7.382 -0.000) 7.666 2.531 ( 2.122 -3.815 0.000) 4.366 2.553 ( 7.789 -4.751 0.000) 9.123 2.602 ( -7.216 1.688 -0.000) 7.411 3.241 ( 6.237 -4.811 0.000) 7.877 3.453 ( 0.983 -6.232 0.000) 6.309 3.696 ( -11.638 4.633 -0.000) 12.526 4.000 ( -2.745 11.846 -0.000) 12.160 4.538 ( 0.666 -1.518 0.000) 1.658 4.565 ( 6.429 -4.563 0.000) 7.883 4.635 ( -0.811 0.491 -0.000) 0.948 5.192 ( -41.205 -7.628 -0.000) 41.905 5.575 ( -23.457 5.041 -0.000) 23.993 6.030 ( 21.712 0.771 0.000) 21.726 6.206 ( 19.129 -2.029 0.000) 19.236 6.824 ( 1.090 13.882 -0.000) 13.925 6.985 ( 0.214 5.651 -0.000) 5.655 7.208 ( 4.604 1.567 0.000) 4.864 7.315 ( -1.365 6.190 -0.000) 6.339 7.664 ( -11.669 6.484 -0.000) 13.350 8.513 ( -22.725 -12.137 -0.000) 25.763 9.544 ( 9.115 4.902 0.000) 10.349 10.902 ( 10.274 3.919 0.000) 10.996 12.394 ( -69.665 -18.634 -0.000) 72.114 12.408 ( -69.237 -18.096 -0.000) 71.562 15.422 ( -2.556 0.051 -0.000) 2.557 15.510 ( -3.547 -3.071 -0.000) 4.692 18.493 ( 8.837 1.582 0.000) 8.977 18.667 ( 7.574 -0.771 0.000) 7.613 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -8.899 -2.966 -0.000) 9.381 2.158 ( -7.784 3.829 -0.000) 8.675 2.277 ( -5.248 1.015 -0.000) 5.345 2.282 ( -5.028 -1.302 -0.000) 5.193 2.518 ( -8.760 10.928 -0.000) 14.006 2.545 ( 4.534 -6.659 0.000) 8.055 2.648 ( -0.028 3.815 -0.000) 3.815 2.657 ( 9.727 2.527 0.000) 10.050 3.233 ( 2.738 -8.406 0.000) 8.841 3.289 ( 4.698 -11.436 0.000) 12.363 3.576 ( -4.381 2.272 -0.000) 4.935 4.224 ( -38.899 2.062 -0.000) 38.954 4.266 ( -4.243 12.141 -0.000) 12.861 4.421 ( -2.613 -7.476 0.000) 7.919 4.589 ( 3.764 1.507 0.000) 4.055 4.707 ( 2.922 0.529 0.000) 2.969 5.089 ( -24.969 -0.328 -0.000) 24.971 6.427 ( 18.254 -2.362 0.000) 18.406 6.593 ( 18.478 0.823 0.000) 18.496 7.008 ( 1.659 0.706 0.000) 1.803 7.084 ( 2.451 2.714 0.000) 3.657 7.210 ( 3.939 -6.722 0.000) 7.791 7.366 ( -0.024 -0.347 0.000) 0.348 7.629 ( -8.994 10.426 -0.000) 13.770 7.880 ( -19.956 -7.075 -0.000) 21.173 9.736 ( 4.097 1.756 0.000) 4.457 10.750 ( -68.915 -0.160 -0.000) 68.915 10.803 ( -64.959 0.429 -0.000) 64.960 11.125 ( 7.046 -1.160 0.000) 7.141 15.388 ( -1.973 0.980 -0.000) 2.203 15.413 ( -2.099 -1.129 -0.000) 2.383 18.598 ( 2.186 -0.628 0.000) 2.274 18.735 ( 0.315 0.736 0.000) 0.800 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -7.441 7.441 -0.000) 10.522 2.067 ( -10.259 10.259 -0.000) 14.509 2.214 ( -1.280 1.280 -0.000) 1.810 2.234 ( -2.089 2.089 -0.000) 2.954 2.521 ( 6.418 -6.418 0.000) 9.077 2.586 ( -8.552 8.552 -0.000) 12.095 2.683 ( -1.397 1.397 -0.000) 1.975 2.917 ( 2.635 -2.635 0.000) 3.727 3.025 ( 4.868 -4.868 0.000) 6.885 3.227 ( 8.946 -8.946 0.000) 12.652 3.595 ( -0.039 0.039 -0.000) 0.056 3.754 ( -22.611 22.611 -0.000) 31.977 4.282 ( 0.888 -0.888 0.000) 1.256 4.418 ( -7.365 7.365 -0.000) 10.416 4.662 ( 0.978 -0.978 0.000) 1.383 4.744 ( 1.107 -1.107 0.000) 1.566 4.799 ( -10.343 10.343 -0.000) 14.627 6.592 ( 6.208 -6.208 0.000) 8.780 6.828 ( 3.236 -3.236 0.000) 4.577 7.032 ( 6.856 -6.856 0.000) 9.696 7.155 ( 7.267 -7.267 0.000) 10.278 7.159 ( 6.790 -6.790 0.000) 9.602 7.399 ( 1.780 -1.780 0.000) 2.518 7.509 ( -6.020 6.020 -0.000) 8.514 7.656 ( -8.378 8.378 -0.000) 11.849 9.794 ( 0.710 -0.710 0.000) 1.004 9.996 ( -40.471 40.471 -0.000) 57.235 10.098 ( -38.655 38.655 -0.000) 54.667 11.192 ( 4.958 -4.958 0.000) 7.011 15.379 ( -1.566 1.566 -0.000) 2.214 15.381 ( -0.554 0.554 -0.000) 0.783 18.606 ( 0.482 -0.482 0.000) 0.682 18.741 ( -1.932 1.932 -0.000) 2.732 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -1.484 -16.912 -2.327) 17.136 1.671 ( 3.972 -16.259 5.254) 17.543 1.910 ( 3.245 -3.876 -11.171) 12.261 2.053 ( 3.931 -7.372 -3.606) 9.099 2.270 ( -0.949 -4.227 0.186) 4.336 2.464 ( 5.527 -3.569 0.168) 6.581 2.670 ( -0.731 3.618 -6.735) 7.680 2.864 ( 4.630 -15.848 6.304) 17.673 3.128 ( -6.148 -10.407 0.043) 12.087 3.238 ( -5.667 6.715 9.547) 12.975 3.651 ( 10.693 -3.249 6.290) 12.824 3.916 ( 9.503 -9.871 -12.030) 18.234 4.079 ( -0.700 0.733 -0.756) 1.265 4.453 ( 2.325 -8.334 6.266) 10.682 4.596 ( 1.330 -2.674 -0.524) 3.032 5.067 ( 14.050 -11.507 -5.773) 19.056 5.361 ( 7.015 -7.202 3.170) 10.541 5.574 ( 4.959 -23.213 0.942) 23.755 5.799 ( -3.318 -19.879 0.811) 20.170 6.243 ( 2.974 -21.928 -9.486) 24.076 6.707 ( -9.790 -17.768 1.378) 20.333 7.116 ( -2.901 -4.179 0.515) 5.113 7.123 ( -18.556 -1.869 0.687) 18.663 7.822 ( 6.595 -6.388 8.096) 12.241 8.566 ( 12.236 -11.274 -4.257) 17.174 9.845 ( -4.632 14.067 5.272) 15.721 10.202 ( 3.729 -4.288 -2.104) 6.059 15.055 ( -22.576 10.570 0.180) 24.928 15.249 ( -38.419 8.315 -2.530) 39.390 15.676 ( -11.482 0.441 1.298) 11.563 15.876 ( -2.940 7.869 -1.905) 8.613 17.410 ( 23.339 -14.032 -8.233) 28.450 18.202 ( 18.916 3.764 9.280) 21.403 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 10.451 -10.451 6.845) 16.289 1.535 ( 12.663 -12.663 10.442) 20.730 1.867 ( 7.518 -7.518 -12.312) 16.267 2.042 ( 2.922 -2.922 -4.209) 5.898 2.236 ( 4.549 -4.549 0.133) 6.435 2.481 ( 4.128 -4.128 1.112) 5.943 2.740 ( 1.016 -1.016 -11.354) 11.444 2.749 ( 5.130 -5.130 -0.396) 7.265 2.875 ( 7.814 -7.814 -0.488) 11.061 3.274 ( -7.256 7.256 4.485) 11.198 3.741 ( 6.221 -6.221 14.013) 16.545 3.897 ( 5.639 -5.639 -12.633) 14.940 4.094 ( 4.318 -4.318 -2.229) 6.501 4.391 ( 8.955 -8.955 3.603) 13.167 4.702 ( 2.466 -2.466 5.364) 6.398 4.927 ( 12.879 -12.879 -5.011) 18.890 5.295 ( 9.311 -9.311 10.496) 16.839 5.478 ( 9.496 -9.496 2.463) 13.653 5.766 ( 14.305 -14.305 -11.351) 23.196 5.938 ( 11.521 -11.521 -11.070) 19.698 6.279 ( 8.259 -8.259 3.002) 12.060 6.816 ( -13.475 13.475 0.328) 19.060 7.102 ( 3.716 -3.716 0.347) 5.266 7.817 ( 4.913 -4.913 11.314) 13.278 8.589 ( 13.551 -13.551 -7.023) 20.410 9.949 ( -11.465 11.465 6.774) 17.572 10.214 ( 3.053 -3.053 -1.909) 4.721 14.869 ( -24.743 24.743 0.219) 34.993 14.884 ( -24.229 24.229 -0.237) 34.265 15.579 ( -3.083 3.083 0.222) 4.366 15.941 ( -7.943 7.943 -1.975) 11.405 17.517 ( 20.267 -20.267 -8.484) 29.892 18.465 ( 7.749 -7.749 8.084) 13.618 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -24.471 0.000 -0.000) 24.471 1.597 ( -18.877 0.000 -0.000) 18.877 2.057 ( -6.073 0.000 -0.000) 6.073 2.163 ( -2.009 0.000 -0.000) 2.009 2.270 ( -11.674 0.000 -0.000) 11.674 2.370 ( -3.863 0.000 -0.000) 3.863 2.666 ( -16.346 0.000 -0.000) 16.346 2.748 ( 4.740 -0.000 0.000) 4.740 3.076 ( 11.610 -0.000 0.000) 11.610 3.235 ( -6.336 0.000 -0.000) 6.336 3.453 ( -4.092 0.000 -0.000) 4.092 4.028 ( -3.632 0.000 -0.000) 3.632 4.189 ( -2.172 0.000 -0.000) 2.172 4.195 ( -7.846 0.000 -0.000) 7.846 4.790 ( -8.866 0.000 -0.000) 8.866 4.821 ( -12.413 0.000 -0.000) 12.413 5.303 ( -6.428 0.000 -0.000) 6.428 5.515 ( -28.528 0.000 -0.000) 28.528 5.799 ( -25.877 0.000 -0.000) 25.877 6.324 ( -24.942 0.000 -0.000) 24.942 6.814 ( -9.080 0.000 -0.000) 9.080 7.067 ( -7.236 0.000 -0.000) 7.236 7.426 ( -2.573 0.000 -0.000) 2.573 7.659 ( -7.818 0.000 -0.000) 7.818 8.421 ( -11.894 0.000 -0.000) 11.894 9.822 ( 9.387 -0.000 0.000) 9.387 10.188 ( -1.830 0.000 -0.000) 1.830 15.258 ( 7.011 -0.000 0.000) 7.011 15.818 ( 14.826 -0.000 0.000) 14.826 15.829 ( -1.386 0.000 -0.000) 1.386 15.895 ( -2.559 0.000 -0.000) 2.559 17.336 ( -9.067 0.000 -0.000) 9.067 17.706 ( 2.322 -0.000 0.000) 2.322 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 15.604 -0.000 -4.079) 16.128 1.644 ( 16.382 -0.000 3.652) 16.784 1.883 ( 1.289 -0.000 -10.910) 10.986 2.003 ( 9.413 -0.000 -4.229) 10.319 2.333 ( 6.854 -0.000 0.887) 6.911 2.356 ( 3.074 -0.000 -0.860) 3.192 2.671 ( -1.304 -0.000 -5.677) 5.825 2.814 ( 21.103 -0.000 11.622) 24.092 3.212 ( 7.793 -0.000 -1.281) 7.898 3.324 ( -8.206 0.000 15.612) 17.637 3.501 ( 1.939 0.000 2.936) 3.518 3.790 ( 12.990 -0.000 -16.332) 20.868 4.104 ( -3.800 0.000 1.618) 4.130 4.434 ( 6.696 0.000 6.818) 9.556 4.657 ( 7.603 -0.000 -8.970) 11.759 4.815 ( 12.824 -0.000 -0.401) 12.830 5.305 ( 6.343 -0.000 0.135) 6.345 5.526 ( 27.598 -0.000 0.884) 27.612 5.841 ( 24.649 -0.000 3.336) 24.874 6.210 ( 23.417 -0.000 -7.911) 24.717 6.848 ( 12.871 -0.000 2.098) 13.041 7.068 ( 7.232 -0.000 0.094) 7.233 7.485 ( 3.322 0.000 3.727) 4.992 7.657 ( 7.832 -0.000 -0.116) 7.833 8.414 ( 13.778 -0.000 -0.470) 13.786 9.882 ( -12.409 0.000 4.079) 13.062 10.176 ( 0.555 -0.000 -0.908) 1.064 15.255 ( -6.875 0.000 -0.089) 6.875 15.758 ( -13.921 0.000 -4.276) 14.563 15.826 ( 1.418 -0.000 -0.152) 1.427 15.897 ( 2.532 -0.000 0.126) 2.535 17.108 ( 13.479 -0.000 -10.018) 16.794 17.961 ( -6.253 0.000 12.036) 13.564 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -0.000 -0.067 0.000) 0.067 2.206 ( 0.000 0.313 0.000) 0.313 2.369 ( 0.000 2.089 0.000) 2.089 2.401 ( 0.000 -5.733 -0.000) 5.733 2.435 ( 0.000 6.445 0.000) 6.445 2.490 ( 0.000 -1.876 -0.000) 1.876 2.562 ( 0.000 2.425 0.000) 2.425 2.950 ( 0.000 -1.662 0.000) 1.662 3.012 ( -0.000 -0.432 -0.000) 0.432 3.189 ( 0.000 -3.731 0.000) 3.731 3.824 ( 0.000 -9.233 0.000) 9.233 4.354 ( -0.000 4.438 -0.000) 4.438 4.359 ( 0.000 -5.450 0.000) 5.450 4.516 ( 0.000 3.090 -0.000) 3.090 4.659 ( 0.000 2.139 0.000) 2.139 5.106 ( 0.000 -44.118 0.000) 44.118 5.618 ( 0.000 -27.589 0.000) 27.589 6.035 ( 0.000 20.123 0.000) 20.123 6.175 ( 0.000 21.369 0.000) 21.369 6.979 ( 0.000 1.525 0.000) 1.525 7.077 ( 0.000 0.224 0.000) 0.224 7.129 ( -0.000 2.253 -0.000) 2.253 7.383 ( 0.000 -0.321 -0.000) 0.321 7.843 ( 0.000 -12.194 0.000) 12.194 8.314 ( 0.000 -22.420 0.000) 22.420 9.623 ( 0.000 7.400 0.000) 7.400 10.932 ( 0.000 10.291 0.000) 10.291 12.205 ( 0.000 -75.200 0.000) 75.200 12.217 ( 0.000 -73.895 0.000) 73.895 15.441 ( 0.000 -2.822 0.000) 2.822 15.459 ( -0.000 -3.061 0.000) 3.061 18.498 ( 0.000 8.532 0.000) 8.532 18.668 ( 0.000 7.297 0.000) 7.297 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -3.908 13.901 -0.000) 14.440 1.998 ( 3.835 21.119 -0.000) 21.464 2.162 ( 3.207 1.270 0.000) 3.449 2.213 ( 6.283 -2.272 0.000) 6.681 2.300 ( -4.052 4.886 -0.000) 6.347 2.520 ( 4.494 2.166 0.000) 4.988 2.663 ( -2.241 -3.477 -0.000) 4.137 2.784 ( -3.213 -9.344 0.000) 9.881 3.071 ( 1.150 9.456 -0.000) 9.525 3.352 ( 0.292 6.842 -0.000) 6.848 3.682 ( 10.850 8.086 0.000) 13.531 4.013 ( -0.098 -2.512 0.000) 2.514 4.311 ( -0.266 3.931 -0.000) 3.940 4.407 ( 6.797 6.319 0.000) 9.281 4.729 ( -8.640 5.924 -0.000) 10.476 5.351 ( 16.981 7.754 0.000) 18.668 5.433 ( 2.854 4.593 0.000) 5.408 6.017 ( -1.701 19.772 -0.000) 19.845 6.196 ( -9.681 18.957 -0.000) 21.285 6.782 ( 2.934 15.923 -0.000) 16.191 6.900 ( -3.505 7.628 -0.000) 8.395 7.155 ( -24.455 3.193 -0.000) 24.662 7.212 ( 0.437 5.819 -0.000) 5.836 7.835 ( -1.362 7.702 -0.000) 7.822 8.851 ( 15.455 10.817 0.000) 18.864 9.473 ( -9.364 -14.150 -0.000) 16.968 10.391 ( 6.578 8.459 0.000) 10.716 14.882 ( -30.701 -6.447 -0.000) 31.371 15.112 ( -44.192 -9.301 -0.000) 45.161 15.644 ( -12.146 -0.588 -0.000) 12.160 15.782 ( -6.795 -4.077 -0.000) 7.924 17.740 ( 21.178 6.046 0.000) 22.024 17.985 ( 25.433 -2.306 0.000) 25.537 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -3.367 -1.501 -1.045) 3.831 2.215 ( 3.942 -4.560 -0.675) 6.065 2.261 ( -1.183 -2.992 0.331) 3.234 2.288 ( 0.017 -6.039 0.417) 6.053 2.388 ( 0.101 -4.575 -1.666) 4.870 2.582 ( -1.047 1.901 -3.387) 4.023 2.679 ( 3.427 1.245 -2.873) 4.642 2.816 ( -4.278 3.125 -10.169) 11.467 3.089 ( 3.043 4.641 17.940) 18.778 3.224 ( -2.656 2.472 8.734) 9.458 3.693 ( 1.956 -5.914 0.951) 6.302 4.130 ( -6.452 -2.613 -11.729) 13.639 4.390 ( 13.962 -34.682 0.632) 37.393 4.527 ( 6.243 -1.069 0.371) 6.345 4.612 ( 3.403 2.379 0.335) 4.165 4.706 ( -0.745 2.510 -0.846) 2.752 5.098 ( 1.711 -21.414 0.295) 21.484 6.422 ( -1.365 18.023 2.988) 18.320 6.580 ( -1.019 16.144 -1.158) 16.217 6.910 ( -11.657 4.790 -3.060) 12.969 6.982 ( -7.862 3.787 2.386) 9.047 7.184 ( -4.736 0.623 5.303) 7.137 7.321 ( -1.959 3.153 -1.048) 3.857 7.600 ( -0.687 -10.635 -8.936) 13.908 7.999 ( 10.604 -18.310 5.995) 21.992 9.723 ( -1.404 3.984 -2.569) 4.944 11.037 ( 18.211 -36.520 0.219) 40.810 11.081 ( 13.979 -32.167 -0.360) 35.075 11.110 ( 20.820 -46.006 1.419) 50.518 15.390 ( 0.198 -1.607 -0.697) 1.763 15.435 ( 2.239 -2.623 0.896) 3.564 18.587 ( -1.332 2.889 0.837) 3.289 18.755 ( 1.729 0.217 -0.978) 1.998 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -0.784 10.211 -0.000) 10.241 2.225 ( 3.961 -2.521 0.000) 4.696 2.297 ( 9.586 -4.025 0.000) 10.397 2.356 ( 0.511 3.608 -0.000) 3.644 2.440 ( 3.055 9.330 -0.000) 9.817 2.538 ( -4.253 2.688 -0.000) 5.031 2.549 ( -3.169 -5.033 -0.000) 5.948 2.649 ( 0.999 3.539 -0.000) 3.677 3.145 ( 2.577 -3.405 0.000) 4.270 3.454 ( -0.217 -0.956 0.000) 0.981 3.930 ( -8.022 7.779 -0.000) 11.175 4.025 ( 0.565 5.893 -0.000) 5.920 4.397 ( 8.140 -1.211 0.000) 8.229 4.533 ( 0.315 -0.661 0.000) 0.733 4.681 ( -3.949 1.439 -0.000) 4.203 5.660 ( 14.115 1.549 0.000) 14.200 5.758 ( 13.442 3.697 0.000) 13.941 5.939 ( -30.670 0.391 -0.000) 30.672 6.119 ( -18.840 4.050 -0.000) 19.271 6.867 ( -7.827 11.298 -0.000) 13.744 6.993 ( -0.493 4.929 -0.000) 4.954 7.109 ( 5.159 2.606 0.000) 5.780 7.336 ( -0.650 6.113 -0.000) 6.147 7.886 ( -9.543 8.630 -0.000) 12.867 8.932 ( -18.520 -11.765 -0.000) 21.941 9.323 ( 12.940 6.870 0.000) 14.650 10.695 ( 9.986 4.367 0.000) 10.899 13.742 ( -63.855 -9.218 -0.000) 64.517 13.780 ( -66.903 -10.396 -0.000) 67.706 15.487 ( -4.339 0.137 -0.000) 4.341 15.589 ( -4.605 -3.431 -0.000) 5.743 18.232 ( 17.579 2.197 0.000) 17.716 18.412 ( 18.472 -0.743 0.000) 18.487 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 0.090 -3.901 0.000) 3.902 2.207 ( 0.201 5.136 -0.000) 5.140 2.352 ( 2.527 -7.171 0.000) 7.603 2.406 ( -5.780 0.931 -0.000) 5.855 2.432 ( 3.538 -0.664 0.000) 3.600 2.478 ( 7.944 -0.860 0.000) 7.990 2.696 ( -4.093 7.753 -0.000) 8.767 2.700 ( -7.411 8.091 -0.000) 10.972 3.123 ( 6.596 -7.179 0.000) 9.749 3.265 ( -2.618 -11.404 0.000) 11.701 3.770 ( -13.891 3.072 -0.000) 14.226 4.267 ( 1.552 13.570 -0.000) 13.659 4.452 ( 0.963 -5.708 0.000) 5.789 4.522 ( 2.175 0.040 0.000) 2.176 4.657 ( 1.028 0.927 0.000) 1.384 5.102 ( -44.169 -1.311 -0.000) 44.189 5.619 ( -27.503 -0.898 -0.000) 27.518 6.031 ( 19.836 -0.578 0.000) 19.845 6.177 ( 21.586 -0.596 0.000) 21.594 6.977 ( 1.460 0.978 0.000) 1.757 7.074 ( -0.404 4.081 -0.000) 4.101 7.139 ( 3.299 -7.453 0.000) 8.151 7.374 ( -0.794 -1.388 -0.000) 1.599 7.846 ( -12.065 10.515 -0.000) 16.004 8.313 ( -22.430 -8.027 -0.000) 23.823 9.623 ( 7.383 3.286 0.000) 8.082 10.932 ( 10.297 -1.144 0.000) 10.361 12.204 ( -75.261 0.056 -0.000) 75.261 12.218 ( -73.831 -0.295 -0.000) 73.831 15.436 ( -2.828 1.412 -0.000) 3.161 15.464 ( -3.056 -1.601 -0.000) 3.450 18.498 ( 8.534 -0.962 0.000) 8.588 18.668 ( 7.296 1.135 0.000) 7.383 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -4.749 -0.061 -0.000) 4.750 2.237 ( -4.070 3.505 -0.000) 5.371 2.252 ( -1.814 -1.894 -0.000) 2.622 2.290 ( -4.806 0.251 -0.000) 4.812 2.424 ( 1.413 -4.414 0.000) 4.635 2.706 ( 7.709 2.890 0.000) 8.233 2.708 ( -1.562 1.992 -0.000) 2.531 2.758 ( -2.944 10.994 -0.000) 11.382 3.032 ( 0.206 -11.155 0.000) 11.156 3.071 ( 5.663 -9.852 0.000) 11.364 3.635 ( -5.559 3.938 -0.000) 6.812 4.311 ( -2.699 -3.457 -0.000) 4.385 4.357 ( -35.707 13.439 -0.000) 38.153 4.523 ( -3.726 10.917 -0.000) 11.535 4.615 ( 3.621 0.767 0.000) 3.701 4.710 ( 2.228 -0.076 0.000) 2.229 5.096 ( -19.557 1.474 -0.000) 19.612 6.378 ( 15.926 -2.608 0.000) 16.138 6.602 ( 18.848 -0.486 0.000) 18.854 6.904 ( 3.896 -10.589 0.000) 11.283 7.031 ( 5.591 -10.520 0.000) 11.913 7.078 ( 0.138 -6.277 0.000) 6.279 7.334 ( 3.033 -0.056 0.000) 3.034 7.793 ( -19.136 -0.357 -0.000) 19.139 7.841 ( -10.069 10.448 -0.000) 14.511 9.761 ( 2.722 0.760 0.000) 2.826 11.051 ( -62.869 29.289 -0.000) 69.357 11.052 ( 7.803 -5.102 0.000) 9.323 11.105 ( -59.121 27.750 -0.000) 65.309 15.403 ( -1.628 0.090 -0.000) 1.630 15.420 ( -2.542 2.200 -0.000) 3.362 18.575 ( 3.170 -1.871 0.000) 3.681 18.769 ( -0.116 2.366 -0.000) 2.368 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -1.687 -18.485 7.360) 19.968 1.333 ( 7.194 -16.393 14.192) 22.845 1.770 ( 1.526 -8.950 -12.937) 15.805 1.943 ( 7.182 -5.489 -5.860) 10.773 2.142 ( 5.596 -11.197 3.218) 12.924 2.388 ( 6.160 -4.291 0.912) 7.562 2.500 ( 9.757 -16.394 5.818) 19.945 2.736 ( -1.322 2.002 -8.764) 9.086 2.945 ( -7.147 -5.581 -6.600) 11.216 3.391 ( -4.350 6.810 -0.849) 8.125 3.584 ( 8.632 -4.004 6.789) 11.689 3.699 ( 11.774 -11.254 -8.208) 18.239 4.113 ( -5.266 2.361 -2.239) 6.190 4.256 ( 3.545 -9.914 5.609) 11.929 4.563 ( 7.155 -1.099 1.975) 7.504 4.799 ( 6.057 -15.269 -3.680) 16.833 5.086 ( 11.783 -16.503 7.629) 21.665 5.288 ( 8.718 -7.510 0.905) 11.542 5.462 ( 9.551 -13.735 -1.998) 16.848 5.770 ( 6.647 -24.400 -9.399) 26.980 6.357 ( -12.842 -15.784 0.392) 20.352 7.018 ( 4.929 -5.011 0.186) 7.032 7.132 ( -17.278 2.641 0.265) 17.480 7.689 ( 8.126 -7.100 5.753) 12.229 8.267 ( 16.951 -19.371 -6.444) 26.535 10.061 ( -0.424 6.657 10.020) 12.037 10.270 ( -6.806 11.974 -0.773) 13.795 15.301 ( -14.750 14.015 -0.002) 20.347 15.400 ( -28.037 7.288 -1.348) 29.000 15.685 ( -8.741 0.511 0.713) 8.785 16.069 ( -3.566 10.852 -2.905) 11.787 17.077 ( 22.457 -19.364 -11.582) 31.834 18.236 ( 13.908 -0.703 11.111) 17.816 ======================= Grid point 108 (45/77) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -11.638 0.000 -0.000) 11.638 1.960 ( -22.445 0.000 -0.000) 22.445 2.121 ( 5.570 -0.000 0.000) 5.570 2.152 ( -3.300 0.000 -0.000) 3.300 2.364 ( -0.818 0.000 -0.000) 0.818 2.457 ( -4.867 0.000 -0.000) 4.867 2.690 ( 1.442 -0.000 0.000) 1.442 2.798 ( 7.379 -0.000 0.000) 7.379 3.112 ( -16.410 0.000 -0.000) 16.410 3.350 ( -5.011 0.000 -0.000) 5.011 3.510 ( -1.698 0.000 -0.000) 1.698 4.008 ( 2.972 -0.000 0.000) 2.972 4.322 ( -4.908 0.000 -0.000) 4.908 4.331 ( -8.965 0.000 -0.000) 8.965 4.926 ( -4.784 0.000 -0.000) 4.784 5.074 ( -12.465 0.000 -0.000) 12.465 5.416 ( -4.569 0.000 -0.000) 4.569 6.028 ( -21.952 0.000 -0.000) 21.952 6.301 ( -23.228 0.000 -0.000) 23.228 6.742 ( -16.462 0.000 -0.000) 16.462 6.941 ( -4.000 0.000 -0.000) 4.000 7.206 ( -6.430 0.000 -0.000) 6.430 7.488 ( -3.824 0.000 -0.000) 3.824 7.808 ( -6.868 0.000 -0.000) 6.868 8.665 ( -12.797 0.000 -0.000) 12.797 9.564 ( 13.526 -0.000 0.000) 13.526 10.325 ( -8.558 0.000 -0.000) 8.558 15.158 ( 3.103 -0.000 0.000) 3.103 15.549 ( 12.207 -0.000 0.000) 12.207 15.855 ( -1.197 0.000 -0.000) 1.197 15.944 ( -2.254 0.000 -0.000) 2.254 17.473 ( -4.737 0.000 -0.000) 4.737 17.645 ( 3.309 -0.000 0.000) 3.309 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 15.746 -0.000 10.345) 18.840 1.262 ( 21.606 -0.000 8.551) 23.236 1.801 ( 10.254 -0.000 -9.476) 13.962 1.815 ( 7.634 -0.000 -7.794) 10.909 2.044 ( 24.669 -0.000 9.403) 26.400 2.306 ( 2.087 -0.000 0.230) 2.100 2.429 ( 9.316 -0.000 2.278) 9.591 2.757 ( -3.581 -0.000 -9.434) 10.091 3.047 ( 8.343 -0.000 -3.021) 8.874 3.452 ( 2.799 0.000 5.698) 6.348 3.459 ( -0.341 -0.000 -15.292) 15.295 3.555 ( 6.103 -0.000 2.627) 6.644 4.186 ( -3.380 0.000 11.350) 11.843 4.270 ( 8.396 -0.000 -6.205) 10.440 4.525 ( 4.841 -0.000 -2.143) 5.295 4.585 ( 9.816 -0.000 -1.201) 9.889 5.001 ( 23.068 -0.000 3.397) 23.317 5.180 ( 5.819 -0.000 0.268) 5.825 5.383 ( 20.874 -0.000 4.218) 21.296 5.704 ( 26.281 -0.000 -6.818) 27.151 6.561 ( 14.901 -0.000 -1.149) 14.945 6.933 ( 6.073 -0.000 0.093) 6.074 7.423 ( 2.912 0.000 2.276) 3.696 7.510 ( 6.640 -0.000 -0.128) 6.641 8.056 ( 23.397 -0.000 -7.122) 24.457 10.059 ( -8.840 0.000 13.913) 16.484 10.350 ( -15.141 0.000 -1.189) 15.187 15.429 ( -10.506 0.000 -0.241) 10.508 15.799 ( 1.224 -0.000 -0.186) 1.238 15.849 ( 2.163 -0.000 0.154) 2.168 16.041 ( -13.505 0.000 -6.684) 15.069 16.789 ( 18.253 -0.000 -12.697) 22.235 18.054 ( -2.898 0.000 14.416) 14.705 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 0.000 -8.883 0.000) 8.883 2.157 ( 0.000 -7.874 0.000) 7.874 2.275 ( 0.000 -5.307 0.000) 5.307 2.285 ( 0.000 -5.053 0.000) 5.053 2.432 ( 0.000 0.081 0.000) 0.081 2.561 ( 0.000 -3.124 0.000) 3.124 2.631 ( -0.000 5.244 0.000) 5.244 2.904 ( 0.000 -2.132 0.000) 2.132 3.008 ( 0.000 7.926 0.000) 7.926 3.265 ( 0.000 5.622 0.000) 5.622 3.677 ( 0.000 -5.796 0.000) 5.796 4.225 ( 0.000 -41.089 0.000) 41.089 4.270 ( 0.000 -2.514 0.000) 2.514 4.398 ( 0.000 -0.380 0.000) 0.380 4.589 ( -0.000 3.570 -0.000) 3.570 4.715 ( 0.000 2.573 0.000) 2.573 5.085 ( 0.000 -25.338 -0.000) 25.338 6.436 ( 0.000 18.826 -0.000) 18.826 6.583 ( 0.000 17.458 0.000) 17.458 7.017 ( 0.000 3.154 0.000) 3.154 7.084 ( 0.000 1.107 0.000) 1.107 7.192 ( -0.000 4.125 -0.000) 4.125 7.382 ( 0.000 0.167 -0.000) 0.167 7.622 ( 0.000 -9.128 0.000) 9.128 7.881 ( 0.000 -19.923 0.000) 19.923 9.737 ( 0.000 4.111 0.000) 4.111 10.747 ( 0.000 -68.199 0.000) 68.199 10.808 ( 0.000 -65.999 0.000) 65.999 11.124 ( 0.000 7.357 0.000) 7.357 15.393 ( 0.000 -1.960 0.000) 1.960 15.408 ( -0.000 -2.111 -0.000) 2.111 18.598 ( 0.000 2.185 0.000) 2.185 18.735 ( 0.000 0.315 0.000) 0.315 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 8.477 -8.064 0.000) 11.699 2.062 ( -0.736 7.426 -0.000) 7.463 2.206 ( 2.030 -0.424 0.000) 2.073 2.343 ( 0.571 -1.570 0.000) 1.671 2.393 ( 1.641 16.787 -0.000) 16.867 2.561 ( 1.402 0.152 0.000) 1.410 2.628 ( -4.208 0.601 -0.000) 4.250 2.653 ( -0.687 -1.684 0.000) 1.818 3.189 ( -8.221 3.168 -0.000) 8.810 3.444 ( 1.089 1.946 0.000) 2.230 3.835 ( 15.563 6.846 0.000) 17.002 3.983 ( 2.993 -0.406 0.000) 3.021 4.360 ( -2.412 0.961 -0.000) 2.596 4.511 ( 1.607 4.072 -0.000) 4.378 4.820 ( -9.898 2.788 -0.000) 10.284 5.471 ( 13.340 4.408 0.000) 14.049 5.493 ( 3.371 1.193 0.000) 3.576 6.302 ( -7.270 8.847 -0.000) 11.451 6.499 ( -16.059 10.687 -0.000) 19.290 6.996 ( 0.045 3.159 -0.000) 3.159 7.000 ( 3.617 5.341 0.000) 6.450 7.226 ( -23.966 3.950 -0.000) 24.289 7.332 ( 1.181 5.310 -0.000) 5.440 7.994 ( -0.028 7.672 -0.000) 7.672 9.061 ( 11.923 10.374 0.000) 15.804 9.218 ( -9.773 -11.781 -0.000) 15.307 10.530 ( 6.050 4.907 0.000) 7.790 14.798 ( -37.420 -2.007 -0.000) 37.474 14.938 ( -44.081 -7.621 -0.000) 44.735 15.637 ( -12.835 -0.075 -0.000) 12.835 15.727 ( -11.647 -1.701 -0.000) 11.771 17.818 ( 22.388 1.815 0.000) 22.461 17.950 ( 26.115 -0.755 0.000) 26.126 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 7.754 -7.754 0.834) 10.998 2.048 ( 10.026 -10.026 -1.301) 14.238 2.220 ( 1.499 -1.499 0.389) 2.155 2.229 ( 1.551 -1.551 -0.106) 2.196 2.388 ( -4.106 4.106 -7.199) 9.249 2.570 ( 2.172 -2.172 0.468) 3.107 2.682 ( 0.895 -0.895 -0.842) 1.519 2.891 ( -3.569 3.569 -5.582) 7.526 3.214 ( -2.415 2.415 4.296) 5.488 3.267 ( -5.243 5.243 15.741) 17.400 3.607 ( 3.038 -3.038 -1.505) 4.553 3.750 ( 22.279 -22.279 -0.295) 31.509 4.194 ( -3.458 3.458 -7.552) 8.997 4.476 ( 4.353 -4.353 4.156) 7.427 4.646 ( -0.904 0.904 -0.758) 1.487 4.747 ( -1.273 1.273 -0.154) 1.807 4.753 ( 11.967 -11.967 -2.836) 17.159 6.661 ( -5.837 5.837 5.138) 9.723 6.766 ( -2.894 2.894 -3.425) 5.337 7.038 ( -8.194 8.194 -5.607) 12.873 7.117 ( -6.202 6.202 5.480) 10.342 7.239 ( -5.296 5.296 2.583) 7.923 7.395 ( -2.462 2.462 -0.361) 3.500 7.434 ( 2.935 -2.935 -4.908) 6.427 7.704 ( 11.125 -11.125 2.530) 15.936 9.778 ( -1.637 1.637 -1.129) 2.576 10.000 ( 40.554 -40.554 0.248) 57.353 10.095 ( 38.578 -38.578 -0.216) 54.558 11.201 ( -4.474 4.474 0.611) 6.357 15.368 ( 0.620 -0.620 -0.623) 1.076 15.393 ( 1.574 -1.574 0.729) 2.342 18.612 ( -0.202 0.202 0.420) 0.508 18.734 ( 1.599 -1.599 -0.492) 2.314 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 10.747 -8.732 0.000) 13.847 2.190 ( 1.152 3.857 -0.000) 4.026 2.215 ( 3.875 -3.768 0.000) 5.405 2.341 ( 5.568 -2.776 0.000) 6.221 2.465 ( -3.323 -0.503 -0.000) 3.361 2.487 ( -1.961 -2.375 -0.000) 3.080 2.766 ( -2.674 12.579 -0.000) 12.860 2.773 ( 0.926 7.529 -0.000) 7.586 3.053 ( -2.278 -5.102 -0.000) 5.588 3.353 ( -4.757 -8.140 -0.000) 9.428 4.037 ( -9.199 2.778 -0.000) 9.609 4.177 ( 7.738 7.836 0.000) 11.013 4.355 ( 6.888 -2.923 0.000) 7.483 4.519 ( -1.783 -0.306 -0.000) 1.809 4.698 ( -4.887 0.284 -0.000) 4.895 5.646 ( 10.330 -2.724 0.000) 10.683 5.786 ( 16.661 -0.288 0.000) 16.664 5.951 ( -31.104 0.961 -0.000) 31.119 6.154 ( -25.540 -0.969 -0.000) 25.558 6.989 ( -4.212 -0.729 -0.000) 4.275 7.076 ( 2.550 -4.352 0.000) 5.044 7.077 ( 0.310 4.262 -0.000) 4.273 7.393 ( -0.756 -1.411 -0.000) 1.600 8.062 ( -8.272 8.273 -0.000) 11.699 8.723 ( -17.856 -9.310 -0.000) 20.137 9.448 ( 9.878 5.963 0.000) 11.538 10.726 ( 9.823 -1.505 0.000) 9.937 13.655 ( -68.626 0.599 -0.000) 68.629 13.662 ( -69.302 -1.003 -0.000) 69.309 15.503 ( -4.247 1.601 -0.000) 4.539 15.539 ( -4.828 -1.740 -0.000) 5.132 18.240 ( 17.689 -1.378 0.000) 17.743 18.419 ( 18.108 1.666 0.000) 18.185 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 4.960 -8.064 0.000) 9.467 2.220 ( 4.558 -5.053 0.000) 6.805 2.236 ( 2.677 -1.836 0.000) 3.246 2.387 ( -3.214 -2.200 -0.000) 3.895 2.446 ( -0.577 1.609 -0.000) 1.709 2.501 ( 9.130 2.112 0.000) 9.372 2.809 ( -9.164 2.708 -0.000) 9.555 2.880 ( -6.745 7.242 -0.000) 9.897 2.964 ( 6.118 -6.653 0.000) 9.039 3.038 ( -2.463 -9.875 0.000) 10.178 3.823 ( -11.930 2.250 -0.000) 12.140 4.350 ( -0.130 -4.594 0.000) 4.596 4.491 ( 7.027 5.622 0.000) 8.999 4.552 ( 0.768 5.679 -0.000) 5.730 4.671 ( 1.024 0.603 0.000) 1.188 5.136 ( -38.628 4.352 -0.000) 38.873 5.549 ( -24.795 -5.510 -0.000) 25.400 6.017 ( 17.953 -0.377 0.000) 17.957 6.178 ( 21.767 0.157 0.000) 21.768 6.857 ( 2.051 -12.735 0.000) 12.899 6.945 ( 2.314 -11.543 0.000) 11.773 7.115 ( -2.958 -3.440 -0.000) 4.537 7.284 ( 1.995 -4.250 0.000) 4.695 8.043 ( -9.666 8.632 -0.000) 12.959 8.202 ( -20.774 -2.557 -0.000) 20.930 9.684 ( 5.023 3.023 0.000) 5.863 10.851 ( 11.107 -6.906 0.000) 13.079 12.394 ( -70.252 18.522 -0.000) 72.652 12.401 ( -68.500 18.150 -0.000) 70.864 15.446 ( -2.735 -0.270 -0.000) 2.748 15.478 ( -3.322 2.880 -0.000) 4.397 18.455 ( 9.568 -3.540 0.000) 10.202 18.712 ( 6.694 3.020 0.000) 7.344 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 6.314 -6.314 0.000) 8.929 2.218 ( 2.092 -2.092 0.000) 2.958 2.249 ( 2.538 -2.538 0.000) 3.589 2.309 ( -1.405 1.405 -0.000) 1.987 2.419 ( -4.173 4.173 -0.000) 5.901 2.702 ( 5.885 -5.885 0.000) 8.323 2.707 ( 2.154 -2.154 0.000) 3.046 2.816 ( 4.798 -4.798 0.000) 6.785 2.944 ( 1.775 -1.775 0.000) 2.510 2.969 ( -6.923 6.923 -0.000) 9.791 3.735 ( -5.965 5.965 -0.000) 8.436 4.279 ( 0.302 -0.302 0.000) 0.428 4.596 ( 2.547 -2.547 0.000) 3.603 4.687 ( -5.160 5.160 -0.000) 7.297 4.706 ( 0.609 -0.609 0.000) 0.862 4.741 ( -23.837 23.837 -0.000) 33.710 5.180 ( -8.101 8.101 -0.000) 11.457 6.295 ( 7.700 -7.700 0.000) 10.889 6.506 ( 11.862 -11.862 0.000) 16.775 6.642 ( 12.200 -12.200 0.000) 17.253 6.833 ( 9.206 -9.206 0.000) 13.019 6.909 ( 5.882 -5.882 0.000) 8.318 7.325 ( 2.111 -2.111 0.000) 2.985 7.924 ( -13.119 13.119 -0.000) 18.554 8.033 ( -8.699 8.699 -0.000) 12.303 9.766 ( 0.288 -0.288 0.000) 0.408 10.893 ( 9.990 -9.990 0.000) 14.128 11.843 ( -48.476 48.476 -0.000) 68.556 11.871 ( -46.914 46.914 -0.000) 66.346 15.416 ( -1.245 1.245 -0.000) 1.760 15.475 ( -3.339 3.339 -0.000) 4.722 18.510 ( 5.220 -5.220 0.000) 7.383 18.808 ( -0.829 0.829 -0.000) 1.172 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 9.123 -9.123 15.472) 20.146 1.054 ( 11.735 -11.735 20.985) 26.754 1.628 ( 4.055 -4.055 -14.695) 15.774 1.692 ( 21.745 -21.745 19.583) 36.458 1.845 ( 11.709 -11.709 -8.591) 18.655 2.326 ( 3.236 -3.236 1.281) 4.753 2.328 ( 1.818 -1.818 -2.385) 3.507 2.763 ( -2.301 2.301 -7.599) 8.267 2.906 ( -0.033 0.033 -10.404) 10.405 3.410 ( 7.657 -7.657 -30.421) 32.291 3.493 ( 5.337 -5.337 10.332) 12.796 3.532 ( 2.149 -2.149 7.099) 7.722 4.077 ( 3.034 -3.034 -5.708) 7.141 4.238 ( -6.433 6.433 13.453) 16.240 4.476 ( 8.102 -8.102 -5.125) 12.552 4.607 ( 1.925 -1.925 5.221) 5.888 4.814 ( 13.138 -13.138 8.317) 20.356 5.118 ( 10.148 -10.148 -3.431) 14.756 5.234 ( 9.059 -9.059 -1.011) 12.851 5.363 ( 14.062 -14.062 -6.357) 20.878 6.188 ( -1.470 1.470 1.451) 2.535 6.923 ( 4.783 -4.783 0.044) 6.765 7.229 ( -6.960 6.960 0.003) 9.843 7.535 ( 8.693 -8.693 1.872) 12.435 7.807 ( 25.250 -25.250 -13.161) 38.057 10.228 ( -11.050 11.050 19.749) 25.184 10.523 ( -10.675 10.675 -0.789) 15.117 15.565 ( -10.765 10.765 -0.218) 15.226 15.582 ( -11.336 11.336 0.188) 16.032 15.710 ( -3.226 3.226 0.386) 4.579 16.247 ( -3.847 3.847 -6.996) 8.863 16.669 ( 19.136 -19.136 -11.567) 29.431 18.170 ( 5.512 -5.512 11.071) 13.540 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 8.817 -0.000 0.000) 8.817 2.070 ( -5.939 0.000 -0.000) 5.939 2.186 ( -0.110 0.000 -0.000) 0.110 2.336 ( 3.574 -0.000 0.000) 3.574 2.377 ( -18.491 0.000 -0.000) 18.491 2.550 ( -3.967 0.000 -0.000) 3.967 2.648 ( 6.483 -0.000 0.000) 6.483 2.677 ( -0.503 0.000 -0.000) 0.503 3.415 ( -12.895 0.000 -0.000) 12.895 3.428 ( -2.787 0.000 -0.000) 2.787 3.527 ( -0.247 0.000 -0.000) 0.247 3.945 ( 3.278 -0.000 0.000) 3.278 4.388 ( -1.573 0.000 -0.000) 1.573 4.491 ( -6.753 0.000 -0.000) 6.753 4.973 ( 0.113 -0.000 0.000) 0.113 5.294 ( -9.341 0.000 -0.000) 9.341 5.471 ( -0.647 0.000 -0.000) 0.647 6.357 ( -10.873 0.000 -0.000) 10.873 6.675 ( -13.504 0.000 -0.000) 13.504 6.958 ( -5.157 0.000 -0.000) 5.157 6.996 ( -2.322 0.000 -0.000) 2.322 7.310 ( -3.781 0.000 -0.000) 3.781 7.578 ( -4.953 0.000 -0.000) 4.953 7.918 ( -3.981 0.000 -0.000) 3.981 8.927 ( -13.461 0.000 -0.000) 13.461 9.314 ( 11.820 -0.000 0.000) 11.820 10.469 ( -5.161 0.000 -0.000) 5.161 15.132 ( -0.525 0.000 -0.000) 0.525 15.338 ( 8.972 -0.000 0.000) 8.972 15.874 ( -0.675 0.000 -0.000) 0.675 15.980 ( -1.329 0.000 -0.000) 1.329 17.527 ( -0.831 0.000 -0.000) 0.831 17.597 ( 0.968 -0.000 0.000) 0.968 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 20.920 0.000 15.926) 26.292 0.840 ( 16.910 0.000 18.621) 25.154 1.404 ( 26.515 0.000 33.760) 42.928 1.623 ( 6.975 -0.000 -13.331) 15.045 1.686 ( 10.908 -0.000 -13.597) 17.431 2.271 ( 1.400 -0.000 1.046) 1.748 2.335 ( 3.578 -0.000 -3.608) 5.082 2.821 ( -2.390 -0.000 -10.782) 11.044 2.902 ( 5.654 -0.000 -4.760) 7.391 3.296 ( 8.209 -0.000 -29.554) 30.673 3.401 ( 2.105 0.000 8.336) 8.598 3.529 ( 6.280 -0.000 2.693) 6.833 4.072 ( 5.553 -0.000 -2.552) 6.111 4.346 ( -5.730 0.000 7.002) 9.048 4.437 ( 5.042 -0.000 -2.196) 5.499 4.467 ( -1.571 0.000 4.082) 4.374 4.680 ( 10.628 -0.000 6.730) 12.579 5.029 ( 11.885 -0.000 0.695) 11.905 5.086 ( 3.403 -0.000 0.407) 3.427 5.247 ( 17.443 -0.000 -2.636) 17.641 6.309 ( 8.987 -0.000 -1.107) 9.055 6.837 ( 3.411 -0.000 0.087) 3.412 7.356 ( 10.244 -0.000 -2.259) 10.490 7.405 ( 3.761 -0.000 -0.132) 3.763 7.459 ( 30.541 -0.000 -12.672) 33.065 10.387 ( -25.781 0.000 21.231) 33.398 10.636 ( -11.744 0.000 -0.341) 11.749 15.655 ( -11.151 0.000 0.269) 11.155 15.780 ( 0.706 -0.000 -0.206) 0.736 15.815 ( 1.234 -0.000 0.170) 1.246 16.122 ( 14.655 -0.000 -17.749) 23.017 16.513 ( 1.266 -0.000 -1.984) 2.354 18.088 ( -1.371 0.000 11.131) 11.215 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 0.000 -11.222 -0.000) 11.222 1.910 ( -0.000 -12.932 0.000) 12.932 2.206 ( -0.000 -2.566 0.000) 2.566 2.208 ( 0.000 -2.870 -0.000) 2.870 2.474 ( 0.000 3.117 0.000) 3.117 2.515 ( -0.000 -0.690 -0.000) 0.690 2.667 ( -0.000 -0.240 0.000) 0.240 2.931 ( 0.000 2.435 0.000) 2.435 3.214 ( 0.000 11.087 -0.000) 11.087 3.352 ( 0.000 3.102 0.000) 3.102 3.516 ( 0.000 -25.880 0.000) 25.880 3.574 ( 0.000 -6.957 0.000) 6.957 4.270 ( 0.000 2.540 0.000) 2.540 4.386 ( 0.000 -0.768 0.000) 0.768 4.624 ( 0.000 -9.650 -0.000) 9.650 4.671 ( 0.000 -6.181 -0.000) 6.181 4.759 ( 0.000 1.662 0.000) 1.662 6.716 ( 0.000 8.007 -0.000) 8.007 6.771 ( -0.000 2.195 0.000) 2.195 7.150 ( 0.000 5.821 0.000) 5.821 7.159 ( -0.000 8.421 -0.000) 8.421 7.296 ( 0.000 7.366 -0.000) 7.366 7.392 ( 0.000 0.997 0.000) 0.997 7.497 ( 0.000 -3.513 0.000) 3.513 7.571 ( -0.000 -10.473 0.000) 10.473 9.571 ( 0.000 -46.550 0.000) 46.550 9.685 ( 0.000 -43.422 0.000) 43.422 9.794 ( 0.000 1.026 0.000) 1.026 11.246 ( 0.000 4.311 0.000) 4.311 15.364 ( 0.000 -1.015 0.000) 1.015 15.376 ( -0.000 -1.099 -0.000) 1.099 18.612 ( 0.000 -0.241 0.000) 0.241 18.715 ( 0.000 -1.566 0.000) 1.566 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 9.241 -9.288 0.000) 13.101 2.167 ( 1.134 2.845 -0.000) 3.062 2.171 ( 1.404 -3.178 0.000) 3.475 2.257 ( 2.864 -5.564 0.000) 6.258 2.509 ( -1.310 -3.236 0.000) 3.491 2.535 ( -3.263 -0.119 -0.000) 3.265 2.687 ( 5.949 1.197 0.000) 6.069 2.809 ( -1.761 15.006 -0.000) 15.109 3.233 ( -14.130 2.090 -0.000) 14.284 3.427 ( -2.694 -3.410 -0.000) 4.346 3.941 ( 15.884 3.520 0.000) 16.270 3.988 ( 9.730 0.373 0.000) 9.737 4.342 ( -3.198 -3.110 -0.000) 4.461 4.567 ( -2.215 1.575 -0.000) 2.718 4.832 ( -7.550 -1.392 -0.000) 7.677 5.475 ( 4.858 -3.029 0.000) 5.724 5.530 ( 9.122 1.546 0.000) 9.252 6.384 ( -10.068 -0.178 -0.000) 10.069 6.603 ( -18.389 -0.299 -0.000) 18.391 6.991 ( 2.805 -5.493 0.000) 6.168 7.064 ( 0.707 4.007 -0.000) 4.068 7.293 ( -22.725 1.729 -0.000) 22.790 7.385 ( 1.845 -0.536 0.000) 1.921 8.114 ( 4.316 4.003 0.000) 5.886 8.994 ( -9.073 -10.878 -0.000) 14.166 9.265 ( 7.303 10.283 0.000) 12.612 10.566 ( 5.780 -1.548 0.000) 5.984 14.801 ( -41.604 2.307 -0.000) 41.668 14.827 ( -41.889 -3.342 -0.000) 42.022 15.643 ( -11.982 0.773 -0.000) 12.007 15.706 ( -14.753 -0.576 -0.000) 14.764 17.815 ( 23.290 -2.013 0.000) 23.377 17.966 ( 25.592 2.554 0.000) 25.719 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 11.128 -9.936 0.000) 14.918 2.127 ( 3.597 -5.301 0.000) 6.406 2.159 ( 4.203 -5.434 0.000) 6.870 2.344 ( 6.247 1.799 0.000) 6.501 2.425 ( -0.396 -4.134 0.000) 4.153 2.466 ( -2.122 0.794 -0.000) 2.265 2.815 ( 8.213 -5.293 0.000) 9.771 2.978 ( -6.518 8.602 -0.000) 10.793 3.045 ( -10.141 6.066 -0.000) 11.817 3.160 ( -8.705 -10.825 -0.000) 13.891 4.032 ( -6.998 -3.299 -0.000) 7.737 4.284 ( 13.697 2.153 0.000) 13.865 4.285 ( 6.208 -4.073 0.000) 7.425 4.546 ( -0.558 3.450 -0.000) 3.495 4.695 ( -3.428 -0.515 -0.000) 3.466 5.559 ( 7.344 -5.992 0.000) 9.478 5.759 ( 14.875 -2.251 0.000) 15.044 5.974 ( -22.652 1.118 -0.000) 22.680 6.075 ( -22.917 -6.888 -0.000) 23.930 6.825 ( 0.731 -13.324 0.000) 13.344 6.963 ( -5.861 -8.523 -0.000) 10.344 7.159 ( -0.482 3.194 -0.000) 3.230 7.269 ( -1.073 -10.520 0.000) 10.575 8.187 ( -3.713 3.918 -0.000) 5.398 8.571 ( -15.386 -5.568 -0.000) 16.363 9.570 ( 5.955 6.613 0.000) 8.899 10.633 ( 10.249 -7.707 0.000) 12.823 13.744 ( -64.469 9.087 -0.000) 65.106 13.763 ( -65.581 10.025 -0.000) 66.342 15.518 ( -5.009 -0.409 -0.000) 5.026 15.552 ( -4.200 3.312 -0.000) 5.348 18.177 ( 18.588 -5.035 0.000) 19.258 18.478 ( 17.146 4.061 0.000) 17.621 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 8.185 -10.504 0.000) 13.316 2.131 ( 6.481 -4.978 0.000) 8.172 2.158 ( 6.265 -5.682 0.000) 8.458 2.319 ( 0.291 -4.634 0.000) 4.643 2.496 ( -0.891 3.477 -0.000) 3.590 2.520 ( 9.382 -1.130 0.000) 9.450 2.734 ( -7.814 -7.780 -0.000) 11.027 2.765 ( 2.818 -7.828 0.000) 8.320 2.979 ( -4.182 2.456 -0.000) 4.849 3.082 ( -4.762 8.044 -0.000) 9.348 3.853 ( -5.282 0.615 -0.000) 5.318 4.268 ( 1.653 -3.797 0.000) 4.141 4.496 ( 7.723 -2.462 0.000) 8.106 4.684 ( 1.194 0.537 0.000) 1.309 4.716 ( 2.004 7.499 -0.000) 7.762 5.238 ( -22.614 4.553 -0.000) 23.068 5.438 ( -17.174 -4.448 -0.000) 17.741 6.046 ( 13.444 4.265 0.000) 14.104 6.152 ( 20.613 -3.746 0.000) 20.950 6.522 ( 1.104 -19.376 0.000) 19.408 6.683 ( 4.754 -14.586 0.000) 15.341 6.890 ( -2.387 -14.942 0.000) 15.131 7.267 ( 3.186 -0.474 0.000) 3.221 8.174 ( -5.073 4.375 -0.000) 6.699 8.238 ( -16.590 6.336 -0.000) 17.759 9.749 ( 1.387 3.562 -0.000) 3.822 10.670 ( 12.053 -10.963 0.000) 16.293 12.902 ( -55.467 31.340 -0.000) 63.708 12.904 ( -56.789 31.816 -0.000) 65.094 15.452 ( -2.451 0.922 -0.000) 2.618 15.550 ( -4.163 4.351 -0.000) 6.022 18.347 ( 11.644 -7.656 0.000) 13.935 18.769 ( 5.484 2.156 0.000) 5.893 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 9.437 -0.000 0.000) 9.437 2.153 ( -2.759 0.000 -0.000) 2.759 2.156 ( 3.028 -0.000 0.000) 3.028 2.228 ( 6.851 -0.000 0.000) 6.851 2.550 ( 3.625 -0.000 0.000) 3.625 2.571 ( -0.776 0.000 -0.000) 0.776 2.593 ( 0.033 -0.000 0.000) 0.033 2.829 ( -15.261 0.000 -0.000) 15.261 3.457 ( -0.105 0.000 -0.000) 0.105 3.528 ( -0.072 0.000 -0.000) 0.072 3.619 ( -7.655 0.000 -0.000) 7.655 3.872 ( 4.275 -0.000 0.000) 4.275 4.375 ( 3.227 -0.000 0.000) 3.227 4.590 ( -3.074 0.000 -0.000) 3.074 4.925 ( 4.404 -0.000 0.000) 4.404 5.433 ( -4.462 0.000 -0.000) 4.462 5.434 ( 4.433 -0.000 0.000) 4.433 6.461 ( 0.184 -0.000 0.000) 0.184 6.806 ( 0.439 -0.000 0.000) 0.439 6.959 ( 4.516 -0.000 0.000) 4.516 7.059 ( -4.109 0.000 -0.000) 4.109 7.349 ( -0.036 0.000 -0.000) 0.036 7.661 ( -2.730 0.000 -0.000) 2.730 7.959 ( 0.037 -0.000 0.000) 0.037 9.083 ( 11.689 -0.000 0.000) 11.689 9.191 ( -12.906 0.000 -0.000) 12.906 10.508 ( 1.472 -0.000 0.000) 1.472 15.177 ( -3.885 0.000 -0.000) 3.885 15.197 ( 5.096 -0.000 0.000) 5.096 15.880 ( 0.042 -0.000 0.000) 0.042 15.994 ( -0.034 0.000 -0.000) 0.034 17.508 ( 2.680 -0.000 0.000) 2.680 17.621 ( -3.584 0.000 -0.000) 3.584 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.000 24.178) 24.178 0.568 ( 0.000 0.000 24.178) 24.178 1.126 ( 0.000 0.000 47.426) 47.426 1.550 ( -0.000 -0.000 -14.820) 14.820 1.550 ( -0.000 -0.000 -14.820) 14.820 2.256 ( 0.000 0.000 1.372) 1.372 2.256 ( 0.000 0.000 1.372) 1.372 2.843 ( -0.000 -0.000 -5.502) 5.502 2.843 ( -0.000 -0.000 -5.502) 5.502 3.214 ( -0.000 -0.000 -35.991) 35.991 3.378 ( 0.000 0.000 9.415) 9.415 3.378 ( 0.000 0.000 9.415) 9.415 4.039 ( -0.000 -0.000 -0.963) 0.963 4.387 ( -0.000 -0.000 -2.656) 2.656 4.387 ( -0.000 -0.000 -2.656) 2.656 4.423 ( -0.000 -0.000 -1.574) 1.574 4.614 ( 0.000 0.000 17.387) 17.387 5.031 ( -0.000 -0.000 -2.124) 2.124 5.052 ( 0.000 0.000 0.468) 0.468 5.052 ( 0.000 0.000 0.468) 0.468 6.246 ( 0.000 0.000 0.921) 0.921 6.802 ( 0.000 0.000 0.084) 0.084 6.802 ( 0.000 0.000 0.084) 0.084 7.366 ( -0.000 -0.000 -0.132) 0.132 7.366 ( -0.000 -0.000 -0.132) 0.132 10.750 ( -0.000 -0.000 -0.323) 0.323 10.841 ( 0.000 0.000 0.142) 0.142 15.773 ( -0.000 -0.000 -0.212) 0.212 15.773 ( -0.000 -0.000 -0.212) 0.212 15.802 ( 0.000 0.000 0.175) 0.175 15.802 ( 0.000 0.000 0.175) 0.175 16.564 ( -0.000 -0.000 -0.196) 0.196 18.116 ( 0.000 0.000 1.010) 1.010 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 0.000 -0.005) 0.005 1.765 ( 0.000 0.000 0.005) 0.005 2.178 ( -0.000 -0.000 -0.001) 0.001 2.178 ( 0.000 0.000 0.001) 0.001 2.514 ( -0.000 -0.000 -8.540) 8.540 2.514 ( 0.000 0.000 8.540) 8.540 2.658 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.232 ( -0.000 -0.000 0.000) 0.000 3.385 ( 0.000 0.000 -15.259) 15.259 3.385 ( -0.000 -0.000 15.259) 15.259 3.462 ( 0.000 0.000 0.000) 0.000 4.376 ( -0.000 -0.000 0.000) 0.000 4.377 ( -0.000 -0.000 -8.469) 8.469 4.377 ( 0.000 0.000 8.469) 8.469 4.677 ( 0.000 0.000 -0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 -3.670) 3.670 6.779 ( -0.000 -0.000 3.670) 3.670 7.232 ( 0.000 0.000 -4.670) 4.670 7.232 ( 0.000 0.000 4.670) 4.670 7.409 ( -0.000 -0.000 -1.918) 1.918 7.409 ( -0.000 -0.000 1.918) 1.918 7.478 ( -0.000 -0.000 -0.203) 0.203 7.478 ( 0.000 0.000 0.203) 0.203 9.066 ( -0.000 -0.000 0.000) 0.000 9.209 ( -0.000 -0.000 0.000) 0.000 9.809 ( 0.000 0.000 0.000) 0.000 11.289 ( 0.000 0.000 0.000) 0.000 15.353 ( -0.000 -0.000 0.000) 0.000 15.365 ( -0.000 -0.000 -0.000) 0.000 18.607 ( 0.000 0.000 0.000) 0.000 18.696 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 9.083 -9.019 0.000) 12.800 2.080 ( 1.415 -6.012 0.000) 6.176 2.096 ( 1.788 -7.119 0.000) 7.340 2.235 ( 4.503 0.806 0.000) 4.574 2.441 ( -1.739 -4.010 -0.000) 4.371 2.523 ( -3.022 -0.412 -0.000) 3.050 2.654 ( 7.674 -4.241 0.000) 8.768 3.083 ( -4.287 11.405 -0.000) 12.184 3.288 ( -14.121 3.313 -0.000) 14.504 3.326 ( -7.567 -6.051 -0.000) 9.689 3.963 ( 13.352 -1.872 0.000) 13.482 3.976 ( 15.773 -1.930 0.000) 15.891 4.233 ( -1.484 -7.341 0.000) 7.489 4.582 ( -2.635 0.212 -0.000) 2.643 4.777 ( -3.763 -3.897 -0.000) 5.417 5.373 ( 7.478 -7.153 0.000) 10.348 5.534 ( 6.915 -1.089 0.000) 7.000 6.298 ( -7.135 -8.774 -0.000) 11.309 6.494 ( -16.946 -10.313 -0.000) 19.838 6.808 ( 1.101 -12.499 0.000) 12.548 7.142 ( 1.311 2.931 0.000) 3.211 7.276 ( -24.008 -3.203 -0.000) 24.221 7.303 ( -1.268 -7.451 0.000) 7.558 8.143 ( 8.887 -1.122 0.000) 8.958 8.790 ( -6.642 -9.314 -0.000) 11.440 9.472 ( 3.434 10.584 -0.000) 11.127 10.470 ( 5.707 -7.816 0.000) 9.678 14.811 ( -37.147 1.789 -0.000) 37.190 14.886 ( -42.779 6.075 -0.000) 43.208 15.670 ( -9.467 2.071 -0.000) 9.691 15.700 ( -15.761 -0.109 -0.000) 15.761 17.737 ( 24.015 -5.990 0.000) 24.751 18.052 ( 23.767 5.886 0.000) 24.485 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 9.537 -10.228 0.000) 13.985 2.001 ( 5.396 -7.373 0.000) 9.136 2.028 ( 5.887 -7.553 0.000) 9.576 2.307 ( 1.269 -8.128 0.000) 8.227 2.357 ( 6.456 -0.716 0.000) 6.496 2.500 ( -0.772 2.696 -0.000) 2.805 2.681 ( 5.562 -6.344 0.000) 8.437 2.942 ( -10.498 -10.590 -0.000) 14.911 3.104 ( -8.832 4.098 -0.000) 9.736 3.184 ( -6.095 6.150 -0.000) 8.659 3.920 ( -0.713 -7.220 0.000) 7.255 4.193 ( 5.646 -5.152 0.000) 7.643 4.270 ( 15.409 -2.979 0.000) 15.694 4.638 ( 4.478 5.003 0.000) 6.715 4.674 ( -0.176 -1.994 0.000) 2.002 5.408 ( 6.717 -9.276 0.000) 11.452 5.695 ( 7.433 -4.493 0.000) 8.685 5.896 ( -10.950 -10.308 -0.000) 15.039 5.966 ( -4.526 -3.451 -0.000) 5.691 6.520 ( 0.572 -16.301 0.000) 16.311 6.748 ( -14.362 -11.234 -0.000) 18.234 6.964 ( -4.606 -17.791 0.000) 18.377 7.213 ( 2.042 0.155 0.000) 2.048 8.212 ( 1.894 -1.368 0.000) 2.337 8.520 ( -10.585 0.507 -0.000) 10.597 9.716 ( 1.704 8.097 -0.000) 8.274 10.440 ( 10.286 -10.932 0.000) 15.010 14.007 ( -53.700 16.925 -0.000) 56.304 14.037 ( -55.732 17.104 -0.000) 58.298 15.521 ( -4.904 0.628 -0.000) 4.944 15.637 ( -4.441 5.253 -0.000) 6.879 18.033 ( 20.063 -9.674 0.000) 22.273 18.566 ( 15.275 4.274 0.000) 15.861 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 9.763 -9.763 0.000) 13.807 2.001 ( 7.868 -7.868 0.000) 11.127 2.014 ( 8.562 -8.562 0.000) 12.108 2.215 ( 5.268 -5.268 0.000) 7.450 2.440 ( 6.169 -6.169 0.000) 8.724 2.572 ( -2.122 2.122 -0.000) 3.001 2.634 ( -0.583 0.583 -0.000) 0.825 2.657 ( 3.722 -3.722 0.000) 5.263 3.047 ( -4.071 4.071 -0.000) 5.758 3.203 ( -3.805 3.805 -0.000) 5.381 3.846 ( 1.203 -1.203 0.000) 1.701 4.187 ( 4.764 -4.764 0.000) 6.737 4.397 ( 7.810 -7.810 0.000) 11.045 4.670 ( 2.450 -2.450 0.000) 3.464 4.807 ( -0.655 0.655 -0.000) 0.927 5.264 ( 2.361 -2.361 0.000) 3.339 5.426 ( -4.299 4.299 -0.000) 6.080 5.990 ( 12.804 -12.804 0.000) 18.108 6.113 ( 13.825 -13.825 0.000) 19.552 6.252 ( -8.398 8.398 -0.000) 11.876 6.397 ( 11.635 -11.635 0.000) 16.455 6.644 ( 7.989 -7.989 0.000) 11.298 7.232 ( 2.578 -2.578 0.000) 3.646 8.211 ( 0.742 -0.742 0.000) 1.049 8.416 ( -9.828 9.828 -0.000) 13.899 9.822 ( -3.629 3.629 -0.000) 5.132 10.437 ( 11.739 -11.739 0.000) 16.601 13.607 ( -38.773 38.773 -0.000) 54.834 13.618 ( -39.118 39.118 -0.000) 55.321 15.482 ( -2.102 2.102 -0.000) 2.972 15.649 ( -5.478 5.478 -0.000) 7.747 18.136 ( 13.966 -13.966 0.000) 19.750 18.768 ( 3.090 -3.090 0.000) 4.371 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 8.731 -0.000 0.000) 8.731 2.066 ( 6.049 -0.000 0.000) 6.049 2.083 ( 7.455 -0.000 0.000) 7.455 2.184 ( -0.193 0.000 -0.000) 0.193 2.489 ( 2.796 -0.000 0.000) 2.796 2.543 ( 4.943 -0.000 0.000) 4.943 2.558 ( 0.936 -0.000 0.000) 0.936 3.132 ( -13.713 0.000 -0.000) 13.713 3.430 ( 2.866 -0.000 0.000) 2.866 3.533 ( -0.426 0.000 -0.000) 0.426 3.712 ( -1.239 0.000 -0.000) 1.239 3.772 ( 5.666 -0.000 0.000) 5.666 4.252 ( 8.788 -0.000 0.000) 8.788 4.616 ( 0.258 -0.000 0.000) 0.258 4.817 ( 6.088 -0.000 0.000) 6.088 5.295 ( 9.376 -0.000 0.000) 9.376 5.470 ( 0.591 -0.000 0.000) 0.591 6.351 ( 10.964 -0.000 0.000) 10.964 6.677 ( 12.129 -0.000 0.000) 12.129 6.795 ( 11.786 -0.000 0.000) 11.786 7.128 ( -1.817 0.000 -0.000) 1.817 7.311 ( 3.720 -0.000 0.000) 3.720 7.674 ( 1.378 -0.000 0.000) 1.378 7.917 ( 4.050 -0.000 0.000) 4.050 8.851 ( 11.400 -0.000 0.000) 11.400 9.439 ( -12.162 0.000 -0.000) 12.162 10.413 ( 7.621 -0.000 0.000) 7.621 15.137 ( 0.917 -0.000 0.000) 0.917 15.286 ( -7.160 0.000 -0.000) 7.160 15.872 ( 0.756 -0.000 0.000) 0.756 15.982 ( 1.263 -0.000 0.000) 1.263 17.419 ( 6.356 -0.000 0.000) 6.356 17.738 ( -7.998 0.000 -0.000) 7.998 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 7.725 -7.624 0.000) 10.854 1.932 ( 1.772 -8.760 0.000) 8.938 1.949 ( 1.902 -7.697 0.000) 7.929 2.206 ( 5.806 -5.205 0.000) 7.798 2.343 ( -2.514 -5.047 -0.000) 5.638 2.530 ( -1.748 1.189 -0.000) 2.114 2.554 ( 6.850 -4.871 0.000) 8.406 3.131 ( -9.662 -7.294 -0.000) 12.106 3.298 ( -8.310 3.196 -0.000) 8.903 3.341 ( -9.892 0.910 -0.000) 9.934 3.834 ( 9.921 -10.817 0.000) 14.677 3.918 ( 18.012 -3.168 0.000) 18.288 4.099 ( 2.491 -5.218 0.000) 5.782 4.583 ( 0.665 0.034 0.000) 0.666 4.682 ( -0.420 -5.803 0.000) 5.819 5.199 ( 10.786 -10.051 0.000) 14.743 5.488 ( 7.426 -3.436 0.000) 8.182 6.023 ( -0.844 -18.781 0.000) 18.800 6.210 ( -13.222 -17.653 -0.000) 22.056 6.505 ( 0.713 -17.996 0.000) 18.010 7.055 ( -3.857 -13.574 0.000) 14.112 7.193 ( -26.454 -4.280 -0.000) 26.798 7.194 ( -0.309 -1.874 0.000) 1.899 8.076 ( 12.042 -5.329 0.000) 13.168 8.637 ( -1.670 -6.186 0.000) 6.407 9.689 ( 0.903 11.408 -0.000) 11.444 10.288 ( 4.798 -9.290 0.000) 10.456 14.893 ( -30.323 6.337 -0.000) 30.978 15.034 ( -41.205 8.534 -0.000) 42.079 15.699 ( -14.901 -0.046 -0.000) 14.901 15.731 ( -5.674 4.197 -0.000) 7.058 17.573 ( 24.535 -10.639 0.000) 26.742 18.187 ( 20.755 7.305 0.000) 22.003 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 7.296 -9.928 0.000) 12.320 1.846 ( 7.023 -7.779 0.000) 10.480 1.851 ( 6.793 -10.580 0.000) 12.573 2.120 ( 4.568 -9.518 0.000) 10.558 2.317 ( 5.313 -3.224 0.000) 6.215 2.565 ( 0.359 3.396 -0.000) 3.415 2.579 ( 4.604 -4.269 0.000) 6.279 2.762 ( -9.133 -6.770 -0.000) 11.368 3.145 ( -5.977 0.182 -0.000) 5.980 3.235 ( 0.062 -2.502 0.000) 2.503 3.799 ( 4.276 -3.178 0.000) 5.328 4.078 ( 5.333 -6.659 0.000) 8.532 4.178 ( 14.223 -6.191 0.000) 15.512 4.598 ( 3.975 -5.927 0.000) 7.137 4.724 ( 7.844 3.321 0.000) 8.518 5.176 ( 6.229 -14.550 0.000) 15.827 5.576 ( -4.782 -6.607 -0.000) 8.156 5.713 ( 8.729 -7.648 0.000) 11.605 5.799 ( 14.745 -11.702 0.000) 18.825 6.167 ( 6.603 -20.562 0.000) 21.597 6.590 ( -2.279 -18.481 0.000) 18.621 6.645 ( -22.944 2.819 -0.000) 23.117 7.180 ( 2.600 -3.110 0.000) 4.054 8.140 ( 6.567 -5.695 0.000) 8.693 8.553 ( -2.352 0.833 -0.000) 2.495 9.887 ( -2.778 8.885 -0.000) 9.310 10.240 ( 7.207 -7.931 0.000) 10.716 14.400 ( -39.497 22.262 -0.000) 45.339 14.424 ( -41.219 21.465 -0.000) 46.473 15.542 ( -4.332 1.508 -0.000) 4.587 15.760 ( -5.420 7.122 -0.000) 8.950 17.784 ( 21.455 -15.622 0.000) 26.540 18.622 ( 11.866 0.698 0.000) 11.887 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 6.388 -0.000 0.000) 6.388 1.917 ( 8.959 -0.000 0.000) 8.959 1.938 ( 7.149 -0.000 0.000) 7.149 2.139 ( 5.848 -0.000 0.000) 5.848 2.423 ( 5.869 -0.000 0.000) 5.869 2.429 ( 3.527 -0.000 0.000) 3.527 2.550 ( -0.335 0.000 -0.000) 0.335 3.307 ( -1.118 0.000 -0.000) 1.118 3.343 ( 5.981 -0.000 0.000) 5.981 3.542 ( -0.287 0.000 -0.000) 0.287 3.619 ( 12.085 -0.000 0.000) 12.085 3.693 ( -0.276 0.000 -0.000) 0.276 4.080 ( 6.519 -0.000 0.000) 6.519 4.589 ( 2.165 -0.000 0.000) 2.165 4.686 ( 7.325 -0.000 0.000) 7.325 5.072 ( 12.729 -0.000 0.000) 12.729 5.417 ( 4.472 -0.000 0.000) 4.472 6.028 ( 21.270 -0.000 0.000) 21.270 6.346 ( 20.361 -0.000 0.000) 20.361 6.497 ( 18.151 -0.000 0.000) 18.151 7.093 ( 6.124 -0.000 0.000) 6.124 7.208 ( 6.394 -0.000 0.000) 6.394 7.619 ( 3.766 -0.000 0.000) 3.766 7.805 ( 6.919 -0.000 0.000) 6.919 8.640 ( 10.014 -0.000 0.000) 10.014 9.680 ( -12.415 0.000 -0.000) 12.415 10.243 ( 8.084 -0.000 0.000) 8.084 15.159 ( -3.014 0.000 -0.000) 3.014 15.460 ( -10.356 0.000 -0.000) 10.356 15.852 ( 1.270 -0.000 0.000) 1.270 15.947 ( 2.194 -0.000 0.000) 2.194 17.251 ( 10.693 -0.000 0.000) 10.693 17.922 ( -9.965 0.000 -0.000) 9.965 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 4.019 -5.946 0.000) 7.176 1.743 ( 3.205 -9.758 0.000) 10.271 1.776 ( 0.508 -10.586 0.000) 10.598 2.014 ( 6.198 -12.023 0.000) 13.526 2.268 ( -0.951 -3.383 0.000) 3.514 2.469 ( 6.367 -3.899 0.000) 7.466 2.567 ( -0.395 2.416 -0.000) 2.448 2.959 ( -10.453 -8.980 -0.000) 13.781 3.232 ( -0.458 -14.122 0.000) 14.129 3.263 ( -3.440 -7.449 -0.000) 8.205 3.656 ( 8.977 -3.792 0.000) 9.745 3.888 ( 11.736 0.445 0.000) 11.745 4.018 ( 0.846 -3.391 0.000) 3.495 4.536 ( 2.125 -8.918 0.000) 9.168 4.583 ( 4.906 -0.230 0.000) 4.911 4.983 ( 12.789 -11.734 0.000) 17.357 5.405 ( 9.456 -4.694 0.000) 10.557 5.588 ( 5.776 -23.218 0.000) 23.925 5.835 ( -7.678 -18.838 0.000) 20.342 6.091 ( 1.822 -23.752 0.000) 23.822 6.723 ( -10.149 -18.767 -0.000) 21.336 7.126 ( 3.098 -4.893 0.000) 5.791 7.130 ( -24.689 -1.698 -0.000) 24.748 7.943 ( 13.398 -7.816 0.000) 15.511 8.498 ( 6.461 -9.997 0.000) 11.903 9.929 ( -1.410 12.826 -0.000) 12.903 10.164 ( 1.032 -1.554 0.000) 1.866 15.059 ( -22.520 10.304 -0.000) 24.765 15.211 ( -36.273 8.892 -0.000) 37.347 15.698 ( -12.672 -0.097 -0.000) 12.673 15.846 ( -2.446 7.517 -0.000) 7.905 17.309 ( 24.587 -15.973 0.000) 29.320 18.319 ( 16.734 5.267 0.000) 17.543 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 6.874 -6.874 0.000) 9.721 1.630 ( 10.211 -10.211 0.000) 14.441 1.706 ( 6.375 -6.375 0.000) 9.016 1.954 ( 7.509 -7.509 0.000) 10.620 2.238 ( 4.276 -4.276 0.000) 6.047 2.497 ( 4.237 -4.237 0.000) 5.992 2.606 ( -0.399 0.399 -0.000) 0.564 2.712 ( -2.145 2.145 -0.000) 3.033 3.077 ( 11.755 -11.755 0.000) 16.624 3.117 ( 2.781 -2.781 0.000) 3.932 3.804 ( -0.726 0.726 -0.000) 1.027 3.920 ( 7.915 -7.915 0.000) 11.193 4.032 ( 7.933 -7.933 0.000) 11.219 4.461 ( 6.347 -6.347 0.000) 8.976 4.748 ( 3.281 -3.281 0.000) 4.640 4.863 ( 13.116 -13.116 0.000) 18.549 5.491 ( 2.065 -2.065 0.000) 2.920 5.553 ( 9.325 -9.325 0.000) 13.188 5.575 ( 13.226 -13.226 0.000) 18.705 5.733 ( 18.875 -18.875 0.000) 26.694 6.312 ( 6.928 -6.928 0.000) 9.797 6.821 ( -13.424 13.424 -0.000) 18.985 7.107 ( 3.965 -3.965 0.000) 5.608 7.992 ( 9.173 -9.173 0.000) 12.973 8.470 ( 10.332 -10.332 0.000) 14.611 10.060 ( -8.272 8.272 -0.000) 11.699 10.171 ( -1.316 1.316 -0.000) 1.862 14.874 ( -24.758 24.758 -0.000) 35.012 14.878 ( -24.211 24.211 -0.000) 34.239 15.584 ( -3.014 3.014 -0.000) 4.262 15.910 ( -7.535 7.535 -0.000) 10.656 17.410 ( 21.933 -21.933 0.000) 31.018 18.567 ( 6.625 -6.625 0.000) 9.369 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 2.672 -0.000 0.000) 2.672 1.713 ( 11.457 -0.000 0.000) 11.457 1.796 ( 7.385 -0.000 0.000) 7.385 1.925 ( 15.128 -0.000 0.000) 15.128 2.340 ( 5.702 -0.000 0.000) 5.702 2.344 ( 2.329 -0.000 0.000) 2.329 2.573 ( -1.880 0.000 -0.000) 1.880 3.156 ( 13.624 -0.000 0.000) 13.624 3.196 ( 8.666 -0.000 0.000) 8.666 3.248 ( 23.466 -0.000 0.000) 23.466 3.541 ( 0.366 -0.000 0.000) 0.366 3.796 ( -7.391 0.000 -0.000) 7.391 4.015 ( 0.990 -0.000 0.000) 0.990 4.515 ( 9.840 -0.000 0.000) 9.840 4.541 ( 2.485 -0.000 0.000) 2.485 4.809 ( 13.245 -0.000 0.000) 13.245 5.307 ( 6.261 -0.000 0.000) 6.261 5.540 ( 26.542 -0.000 0.000) 26.542 5.911 ( 22.220 -0.000 0.000) 22.220 6.075 ( 24.273 -0.000 0.000) 24.273 6.876 ( 15.031 -0.000 0.000) 15.031 7.069 ( 7.228 -0.000 0.000) 7.228 7.536 ( 4.323 -0.000 0.000) 4.323 7.655 ( 7.846 -0.000 0.000) 7.846 8.407 ( 15.426 -0.000 0.000) 15.426 9.942 ( -14.277 0.000 -0.000) 14.277 10.161 ( -1.338 0.000 -0.000) 1.338 15.255 ( -6.712 0.000 -0.000) 6.712 15.693 ( -12.764 0.000 -0.000) 12.764 15.824 ( 1.446 -0.000 0.000) 1.446 15.899 ( 2.510 -0.000 0.000) 2.510 16.992 ( 15.411 -0.000 0.000) 15.411 18.109 ( -8.167 0.000 -0.000) 8.167 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.992 -6.743 0.000) 6.816 1.508 ( 0.872 -15.428 0.000) 15.453 1.577 ( 6.870 -6.587 0.000) 9.518 1.794 ( 9.168 -10.312 0.000) 13.798 2.180 ( 0.760 -5.659 0.000) 5.710 2.399 ( 5.856 -3.058 0.000) 6.606 2.616 ( -0.607 2.294 -0.000) 2.374 2.793 ( -4.704 -7.695 -0.000) 9.019 2.854 ( 8.775 -20.755 0.000) 22.534 3.050 ( 3.402 -11.756 0.000) 12.238 3.646 ( 10.582 0.711 0.000) 10.606 3.910 ( 2.667 1.050 0.000) 2.867 3.921 ( -2.993 -8.526 0.000) 9.036 4.387 ( 1.214 -2.599 0.000) 2.869 4.559 ( 8.325 -3.174 0.000) 8.909 4.731 ( 8.125 -12.716 0.000) 15.091 5.197 ( 16.616 -14.144 0.000) 21.821 5.312 ( 11.234 -4.434 0.000) 12.078 5.501 ( -0.457 -14.505 0.000) 14.512 5.568 ( 2.805 -28.377 0.000) 28.515 6.365 ( -10.769 -15.265 -0.000) 18.681 7.020 ( 5.013 -5.249 0.000) 7.258 7.136 ( -17.373 2.421 -0.000) 17.541 7.775 ( 12.777 -9.004 0.000) 15.631 8.174 ( 16.756 -22.948 0.000) 28.414 10.201 ( -5.502 14.543 -0.000) 15.549 10.252 ( -5.081 9.700 -0.000) 10.950 15.302 ( -14.731 14.077 -0.000) 20.376 15.380 ( -25.941 8.341 -0.000) 27.249 15.697 ( -9.622 0.093 -0.000) 9.623 16.023 ( -2.160 9.590 -0.000) 9.830 16.943 ( 23.182 -20.472 0.000) 30.927 18.370 ( 11.780 -0.689 0.000) 11.800 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 1.631 -0.000 0.000) 1.631 1.472 ( 12.331 -0.000 0.000) 12.331 1.578 ( 18.795 -0.000 0.000) 18.795 1.623 ( 11.105 -0.000 0.000) 11.105 2.195 ( 8.646 -0.000 0.000) 8.646 2.309 ( 1.457 -0.000 0.000) 1.457 2.621 ( -2.564 0.000 -0.000) 2.564 2.766 ( 22.897 -0.000 0.000) 22.897 2.849 ( 15.463 -0.000 0.000) 15.463 3.011 ( 9.437 -0.000 0.000) 9.437 3.528 ( 0.874 -0.000 0.000) 0.874 3.918 ( -4.257 0.000 -0.000) 4.257 3.954 ( 9.086 -0.000 0.000) 9.086 4.383 ( -1.500 0.000 -0.000) 1.500 4.484 ( 3.972 -0.000 0.000) 3.972 4.567 ( 10.599 -0.000 0.000) 10.599 5.050 ( 20.388 -0.000 0.000) 20.388 5.184 ( 5.712 -0.000 0.000) 5.712 5.506 ( 17.922 -0.000 0.000) 17.922 5.543 ( 28.591 -0.000 0.000) 28.591 6.550 ( 16.149 -0.000 0.000) 16.149 6.934 ( 6.077 -0.000 0.000) 6.077 7.454 ( 3.858 -0.000 0.000) 3.858 7.508 ( 6.645 -0.000 0.000) 6.645 7.968 ( 29.158 -0.000 0.000) 29.158 10.259 ( -17.777 0.000 -0.000) 17.777 10.312 ( -12.852 0.000 -0.000) 12.852 15.426 ( -10.518 0.000 -0.000) 10.518 15.797 ( 1.240 -0.000 0.000) 1.240 15.852 ( 2.150 -0.000 0.000) 2.150 15.937 ( -10.043 0.000 -0.000) 10.043 16.660 ( 16.355 -0.000 0.000) 16.355 18.220 ( -2.394 0.000 -0.000) 2.394 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 1.592 -1.592 0.000) 2.251 1.248 ( 8.231 -8.231 0.000) 11.640 1.441 ( 8.568 -8.568 0.000) 12.117 1.553 ( 14.549 -14.549 0.000) 20.576 2.074 ( 3.698 -3.698 0.000) 5.229 2.342 ( 3.191 -3.191 0.000) 4.513 2.508 ( 11.959 -11.959 0.000) 16.913 2.633 ( 7.377 -7.377 0.000) 10.432 2.672 ( -3.263 3.263 -0.000) 4.615 2.888 ( 4.056 -4.056 0.000) 5.736 3.628 ( 5.925 -5.925 0.000) 8.379 3.703 ( 6.905 -6.905 0.000) 9.766 3.928 ( -1.542 1.542 -0.000) 2.181 4.411 ( 7.966 -7.966 0.000) 11.265 4.479 ( -9.242 9.242 -0.000) 13.070 4.574 ( 5.828 -5.828 0.000) 8.242 4.947 ( 19.236 -19.236 0.000) 27.204 5.098 ( 9.116 -9.116 0.000) 12.892 5.231 ( 6.652 -6.652 0.000) 9.407 5.248 ( 8.012 -8.012 0.000) 11.330 6.209 ( -1.025 1.025 -0.000) 1.449 6.923 ( 4.795 -4.795 0.000) 6.781 7.229 ( -6.862 6.862 -0.000) 9.705 7.589 ( 9.651 -9.651 0.000) 13.648 7.634 ( 28.341 -28.341 0.000) 40.080 10.477 ( -10.658 10.658 -0.000) 15.073 10.485 ( -12.796 12.796 -0.000) 18.096 15.562 ( -10.747 10.747 -0.000) 15.199 15.584 ( -11.350 11.350 -0.000) 16.051 15.716 ( -3.446 3.446 -0.000) 4.874 16.139 ( 2.701 -2.701 0.000) 3.819 16.570 ( 12.425 -12.425 0.000) 17.571 18.288 ( 6.641 -6.641 0.000) 9.391 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 14.872 -0.000 0.000) 14.872 1.249 ( 6.382 -0.000 0.000) 6.382 1.251 ( 9.001 -0.000 0.000) 9.001 1.314 ( 18.970 -0.000 0.000) 18.970 2.044 ( 4.938 -0.000 0.000) 4.938 2.284 ( 0.991 -0.000 0.000) 0.991 2.407 ( 12.689 -0.000 0.000) 12.689 2.548 ( 8.497 -0.000 0.000) 8.497 2.731 ( -3.264 0.000 -0.000) 3.264 2.846 ( 6.458 -0.000 0.000) 6.458 3.511 ( 0.723 -0.000 0.000) 0.723 3.673 ( 14.868 -0.000 0.000) 14.868 3.972 ( -2.312 0.000 -0.000) 2.312 4.369 ( 5.833 -0.000 0.000) 5.833 4.403 ( 5.746 -0.000 0.000) 5.746 4.609 ( -17.888 0.000 -0.000) 17.888 4.731 ( 17.707 -0.000 0.000) 17.707 5.045 ( 15.154 -0.000 0.000) 15.154 5.092 ( 3.322 -0.000 0.000) 3.322 5.210 ( 11.813 -0.000 0.000) 11.813 6.301 ( 7.519 -0.000 0.000) 7.519 6.838 ( 3.415 -0.000 0.000) 3.415 7.287 ( 36.555 -0.000 0.000) 36.555 7.390 ( 2.409 -0.000 0.000) 2.409 7.403 ( 3.762 -0.000 0.000) 3.762 10.596 ( -13.330 0.000 -0.000) 13.330 10.630 ( -17.955 0.000 -0.000) 17.955 15.660 ( -11.890 0.000 -0.000) 11.890 15.777 ( 0.712 -0.000 0.000) 0.712 15.817 ( 1.230 -0.000 0.000) 1.230 15.939 ( 11.009 -0.000 0.000) 11.009 16.501 ( -2.301 0.000 -0.000) 2.301 18.196 ( 4.171 -0.000 0.000) 4.171 ======================= Grid point 369 (77/77) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.155 ( -0.000 -0.000 -0.000) 0.000 1.155 ( -0.000 -0.000 -0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.463 ( -0.000 -0.000 -0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 10.745 ( 0.000 0.000 0.000) 0.000 10.843 ( 0.000 0.000 0.000) 0.000 15.770 ( 0.000 0.000 0.000) 0.000 15.770 ( 0.000 0.000 0.000) 0.000 15.805 ( 0.000 0.000 0.000) 0.000 15.805 ( 0.000 0.000 0.000) 0.000 16.561 ( 0.000 0.000 0.000) 0.000 18.131 ( 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 3/19008 10.0 971.240 971.240 701.933 0.000 0.000 -0.000 3/19008 20.0 98.815 98.815 72.907 0.000 0.000 -0.000 3/19008 30.0 36.356 36.356 24.880 0.000 0.000 -0.000 3/19008 40.0 20.258 20.258 13.353 0.000 0.000 -0.000 3/19008 50.0 13.761 13.761 8.859 0.000 0.000 -0.000 3/19008 60.0 10.451 10.451 6.572 0.000 0.000 -0.000 3/19008 70.0 8.504 8.504 5.212 0.000 0.000 -0.000 3/19008 80.0 7.238 7.238 4.318 0.000 0.000 -0.000 3/19008 90.0 6.352 6.352 3.688 0.000 0.000 -0.000 3/19008 100.0 5.696 5.696 3.221 0.000 0.000 -0.000 3/19008 110.0 5.188 5.188 2.861 0.000 0.000 -0.000 3/19008 120.0 4.781 4.781 2.576 0.000 0.000 -0.000 3/19008 130.0 4.444 4.444 2.343 0.000 0.000 -0.000 3/19008 140.0 4.160 4.160 2.150 0.000 0.000 -0.000 3/19008 150.0 3.915 3.915 1.987 0.000 0.000 -0.000 3/19008 160.0 3.702 3.702 1.848 0.000 0.000 -0.000 3/19008 170.0 3.513 3.513 1.728 0.000 0.000 -0.000 3/19008 180.0 3.344 3.344 1.622 0.000 0.000 -0.000 3/19008 190.0 3.192 3.192 1.529 0.000 0.000 -0.000 3/19008 200.0 3.054 3.054 1.446 0.000 0.000 -0.000 3/19008 210.0 2.927 2.927 1.372 0.000 0.000 -0.000 3/19008 220.0 2.811 2.811 1.306 0.000 0.000 -0.000 3/19008 230.0 2.705 2.705 1.245 0.000 0.000 -0.000 3/19008 240.0 2.606 2.606 1.190 0.000 0.000 -0.000 3/19008 250.0 2.514 2.514 1.140 0.000 0.000 -0.000 3/19008 260.0 2.428 2.428 1.094 0.000 0.000 -0.000 3/19008 270.0 2.348 2.348 1.052 0.000 0.000 -0.000 3/19008 280.0 2.273 2.273 1.012 0.000 0.000 -0.000 3/19008 290.0 2.203 2.203 0.976 0.000 0.000 -0.000 3/19008 300.0 2.136 2.136 0.942 0.000 0.000 -0.000 3/19008 310.0 2.074 2.074 0.911 0.000 0.000 -0.000 3/19008 320.0 2.015 2.015 0.881 0.000 0.000 -0.000 3/19008 330.0 1.959 1.959 0.854 0.000 0.000 -0.000 3/19008 340.0 1.906 1.906 0.828 0.000 0.000 -0.000 3/19008 350.0 1.856 1.856 0.803 0.000 0.000 -0.000 3/19008 360.0 1.809 1.809 0.780 0.000 0.000 -0.000 3/19008 370.0 1.763 1.763 0.759 0.000 0.000 -0.000 3/19008 380.0 1.720 1.720 0.738 0.000 0.000 -0.000 3/19008 390.0 1.679 1.679 0.719 0.000 0.000 -0.000 3/19008 400.0 1.640 1.640 0.701 0.000 0.000 -0.000 3/19008 410.0 1.602 1.602 0.683 0.000 0.000 -0.000 3/19008 420.0 1.567 1.567 0.667 0.000 0.000 -0.000 3/19008 430.0 1.532 1.532 0.651 0.000 0.000 -0.000 3/19008 440.0 1.500 1.500 0.636 0.000 0.000 -0.000 3/19008 450.0 1.468 1.468 0.621 0.000 0.000 -0.000 3/19008 460.0 1.438 1.438 0.608 0.000 0.000 -0.000 3/19008 470.0 1.409 1.409 0.594 0.000 0.000 -0.000 3/19008 480.0 1.381 1.381 0.582 0.000 0.000 -0.000 3/19008 490.0 1.354 1.354 0.570 0.000 0.000 -0.000 3/19008 500.0 1.328 1.328 0.558 0.000 0.000 -0.000 3/19008 510.0 1.303 1.303 0.547 0.000 0.000 -0.000 3/19008 520.0 1.279 1.279 0.537 0.000 0.000 -0.000 3/19008 530.0 1.256 1.256 0.526 0.000 0.000 -0.000 3/19008 540.0 1.234 1.234 0.516 0.000 0.000 -0.000 3/19008 550.0 1.212 1.212 0.507 0.000 0.000 -0.000 3/19008 560.0 1.191 1.191 0.498 0.000 0.000 -0.000 3/19008 570.0 1.171 1.171 0.489 0.000 0.000 -0.000 3/19008 580.0 1.152 1.152 0.480 0.000 0.000 -0.000 3/19008 590.0 1.133 1.133 0.472 0.000 0.000 -0.000 3/19008 600.0 1.115 1.115 0.464 0.000 0.000 -0.000 3/19008 610.0 1.097 1.097 0.457 0.000 0.000 -0.000 3/19008 620.0 1.080 1.080 0.449 0.000 0.000 -0.000 3/19008 630.0 1.063 1.063 0.442 0.000 0.000 -0.000 3/19008 640.0 1.047 1.047 0.435 0.000 0.000 -0.000 3/19008 650.0 1.032 1.032 0.428 0.000 0.000 -0.000 3/19008 660.0 1.016 1.016 0.422 0.000 0.000 -0.000 3/19008 670.0 1.002 1.002 0.415 0.000 0.000 -0.000 3/19008 680.0 0.987 0.987 0.409 0.000 0.000 -0.000 3/19008 690.0 0.973 0.973 0.403 0.000 0.000 -0.000 3/19008 700.0 0.960 0.960 0.397 0.000 0.000 -0.000 3/19008 710.0 0.947 0.947 0.392 0.000 0.000 -0.000 3/19008 720.0 0.934 0.934 0.386 0.000 0.000 -0.000 3/19008 730.0 0.921 0.921 0.381 0.000 0.000 -0.000 3/19008 740.0 0.909 0.909 0.376 0.000 0.000 -0.000 3/19008 750.0 0.897 0.897 0.371 0.000 0.000 -0.000 3/19008 760.0 0.886 0.886 0.366 0.000 0.000 -0.000 3/19008 770.0 0.874 0.874 0.361 0.000 0.000 -0.000 3/19008 780.0 0.864 0.864 0.356 0.000 0.000 -0.000 3/19008 790.0 0.853 0.853 0.352 0.000 0.000 -0.000 3/19008 800.0 0.842 0.842 0.347 0.000 0.000 -0.000 3/19008 810.0 0.832 0.832 0.343 0.000 0.000 -0.000 3/19008 820.0 0.822 0.822 0.339 0.000 0.000 -0.000 3/19008 830.0 0.812 0.812 0.335 0.000 0.000 -0.000 3/19008 840.0 0.803 0.803 0.331 0.000 0.000 -0.000 3/19008 850.0 0.794 0.794 0.327 0.000 0.000 -0.000 3/19008 860.0 0.785 0.785 0.323 0.000 0.000 -0.000 3/19008 870.0 0.776 0.776 0.319 0.000 0.000 -0.000 3/19008 880.0 0.767 0.767 0.316 0.000 0.000 -0.000 3/19008 890.0 0.759 0.759 0.312 0.000 0.000 -0.000 3/19008 900.0 0.750 0.750 0.309 0.000 0.000 -0.000 3/19008 910.0 0.742 0.742 0.305 0.000 0.000 -0.000 3/19008 920.0 0.734 0.734 0.302 0.000 0.000 -0.000 3/19008 930.0 0.726 0.726 0.299 0.000 0.000 -0.000 3/19008 940.0 0.719 0.719 0.295 0.000 0.000 -0.000 3/19008 950.0 0.711 0.711 0.292 0.000 0.000 -0.000 3/19008 960.0 0.704 0.704 0.289 0.000 0.000 -0.000 3/19008 970.0 0.697 0.697 0.286 0.000 0.000 -0.000 3/19008 980.0 0.690 0.690 0.283 0.000 0.000 -0.000 3/19008 990.0 0.683 0.683 0.280 0.000 0.000 -0.000 3/19008 1000.0 0.676 0.676 0.278 0.000 0.000 -0.000 3/19008 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|